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_B DATA FIRST_RESID 1 DATA SEQUENCE MLVKGNEILL KAHKEGYGVG AFNFVNFEML NAIFEAGNEE NSPLFIQASE DATA SEQUENCE GAIKYMGIDM AVGMVKIMCE RYPHIPVALH LDHGTTFESC EKAVKAGFTS DATA SEQUENCE VMIDASHHAF EENLELTSKV VKMAHNAGVS VEAELGRLMX XXXXXXXXXX DATA SEQUENCE XXVLVNPKEA 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 L N 4.023 125.243 121.223 -0.005 0.000 2.540 2 L HA 0.421 4.765 4.340 0.006 0.000 0.276 2 L C 0.349 177.200 176.870 -0.031 0.000 1.212 2 L CA 0.393 55.213 54.840 -0.032 0.000 0.893 2 L CB 0.080 42.117 42.059 -0.037 0.000 1.138 2 L HN 0.569 nan 8.230 nan 0.000 0.491 3 V N 0.633 120.515 119.914 -0.053 0.000 3.078 3 V HA 0.594 4.718 4.120 0.006 0.000 0.311 3 V C -0.221 175.847 176.094 -0.042 0.000 1.138 3 V CA -1.544 60.734 62.300 -0.036 0.000 1.007 3 V CB 1.761 33.567 31.823 -0.029 0.000 1.045 3 V HN 0.638 nan 8.190 nan 0.000 0.432 4 K N 1.793 122.189 120.400 -0.006 0.000 2.524 4 K HA 0.232 4.556 4.320 0.006 0.000 0.279 4 K C 1.436 178.060 176.600 0.039 0.000 0.993 4 K CA 0.607 56.911 56.287 0.028 0.000 1.030 4 K CB 0.480 33.002 32.500 0.037 0.000 0.891 4 K HN 1.011 nan 8.250 nan 0.000 0.488 5 G N 2.413 111.276 108.800 0.106 0.000 2.450 5 G HA2 -0.314 3.649 3.960 0.006 0.000 0.220 5 G HA3 -0.314 3.649 3.960 0.006 0.000 0.220 5 G C 1.361 176.457 174.900 0.327 0.000 1.130 5 G CA 0.832 46.048 45.100 0.193 0.000 0.760 5 G HN 0.657 nan 8.290 nan 0.000 0.557 6 N N 0.762 119.673 118.700 0.352 0.000 2.188 6 N HA -0.103 4.641 4.740 0.006 0.000 0.184 6 N C 2.049 177.649 175.510 0.149 0.000 1.018 6 N CA 1.484 54.719 53.050 0.307 0.000 0.858 6 N CB -0.366 38.264 38.487 0.237 0.000 0.989 6 N HN 0.553 nan 8.380 nan 0.000 0.426 7 E N -0.238 120.023 120.200 0.102 0.000 2.171 7 E HA -0.170 4.184 4.350 0.006 0.000 0.197 7 E C 1.692 178.329 176.600 0.063 0.000 0.997 7 E CA 0.998 57.436 56.400 0.063 0.000 0.810 7 E CB -0.102 29.620 29.700 0.038 0.000 0.738 7 E HN 0.483 nan 8.360 nan 0.000 0.467 8 I N 0.182 120.797 120.570 0.075 0.000 2.494 8 I HA -0.150 4.024 4.170 0.006 0.000 0.250 8 I C 2.137 178.284 176.117 0.051 0.000 1.112 8 I CA 0.403 61.752 61.300 0.081 0.000 1.438 8 I CB 0.063 38.128 38.000 0.108 0.000 1.111 8 I HN 0.176 nan 8.210 nan 0.000 0.431 9 L N 0.085 121.326 121.223 0.031 0.000 2.341 9 L HA -0.063 4.281 4.340 0.006 0.000 0.214 9 L C 2.360 179.204 176.870 -0.044 0.000 1.115 9 L CA 0.623 55.401 54.840 -0.103 0.000 0.820 9 L CB -0.186 41.687 42.059 -0.309 0.000 0.944 9 L HN 0.265 nan 8.230 nan 0.000 0.452 10 L N 0.131 121.376 121.223 0.036 0.000 2.141 10 L HA -0.200 4.143 4.340 0.006 0.000 0.209 10 L C 2.688 179.594 176.870 0.060 0.000 1.094 10 L CA 1.221 56.111 54.840 0.082 0.000 0.763 10 L CB -0.274 41.839 42.059 0.089 0.000 0.908 10 L HN 0.267 nan 8.230 nan 0.000 0.437 11 K N 0.285 120.700 120.400 0.024 0.000 2.057 11 K HA -0.150 4.174 4.320 0.006 0.000 0.206 11 K C 2.066 178.607 176.600 -0.100 0.000 1.050 11 K CA 1.226 57.529 56.287 0.027 0.000 0.935 11 K CB -0.014 32.541 32.500 0.092 0.000 0.715 11 K HN 0.247 nan 8.250 nan 0.000 0.439 12 A N 0.336 122.959 122.820 -0.328 0.000 1.969 12 A HA -0.190 4.134 4.320 0.006 0.000 0.218 12 A C 1.898 179.209 177.584 -0.455 0.000 1.169 12 A CA 1.762 53.248 52.037 -0.918 0.000 0.635 12 A CB -0.780 17.713 19.000 -0.845 0.000 0.810 12 A HN 0.593 nan 8.150 nan 0.000 0.445 13 H N 0.020 118.929 119.070 -0.268 0.000 2.363 13 H HA 0.019 4.579 4.556 0.006 0.000 0.301 13 H C 1.896 177.171 175.328 -0.089 0.000 1.074 13 H CA 2.074 58.033 56.048 -0.148 0.000 1.354 13 H CB -0.077 29.637 29.762 -0.080 0.000 1.397 13 H HN 0.433 nan 8.280 nan 0.000 0.516 14 K N 0.168 120.448 120.400 -0.200 0.000 2.002 14 K HA -0.110 4.214 4.320 0.006 0.000 0.209 14 K C 1.905 178.428 176.600 -0.128 0.000 1.048 14 K CA 1.815 57.985 56.287 -0.195 0.000 0.930 14 K CB 0.002 32.470 32.500 -0.053 0.000 0.714 14 K HN 0.501 nan 8.250 nan 0.000 0.438 15 E N -0.333 119.845 120.200 -0.037 0.000 2.489 15 E HA 0.041 4.395 4.350 0.006 0.000 0.193 15 E C 0.313 176.969 176.600 0.092 0.000 1.057 15 E CA 0.205 56.651 56.400 0.077 0.000 0.866 15 E CB 0.427 30.277 29.700 0.249 0.000 0.916 15 E HN 0.473 nan 8.360 nan 0.000 0.500 16 G N 1.792 110.575 108.800 -0.029 0.000 2.289 16 G HA2 -0.278 3.686 3.960 0.006 0.000 0.280 16 G HA3 -0.278 3.686 3.960 0.006 0.000 0.280 16 G C -0.427 174.520 174.900 0.078 0.000 1.089 16 G CA 0.755 45.844 45.100 -0.018 0.000 0.939 16 G HN 0.382 nan 8.290 nan 0.000 0.499 17 Y N -2.106 118.180 120.300 -0.022 0.000 2.638 17 Y HA 0.829 5.383 4.550 0.006 0.000 0.339 17 Y C 0.359 176.243 175.900 -0.028 0.000 1.084 17 Y CA -1.585 56.502 58.100 -0.022 0.000 1.068 17 Y CB 0.853 39.300 38.460 -0.022 0.000 1.294 17 Y HN 0.588 nan 8.280 nan 0.000 0.480 18 G N 0.681 109.557 108.800 0.128 0.000 2.415 18 G HA2 0.556 4.520 3.960 0.006 0.000 0.327 18 G HA3 0.556 4.520 3.960 0.006 0.000 0.327 18 G C -1.838 173.105 174.900 0.071 0.000 1.182 18 G CA -0.956 44.140 45.100 -0.007 0.000 0.924 18 G HN 0.612 nan 8.290 nan 0.000 0.470 19 V N 1.547 121.426 119.914 -0.058 0.000 2.394 19 V HA 0.605 4.729 4.120 0.006 0.000 0.282 19 V C 1.071 177.051 176.094 -0.190 0.000 1.031 19 V CA -0.558 61.728 62.300 -0.023 0.000 0.881 19 V CB 1.401 33.231 31.823 0.013 0.000 0.982 19 V HN 0.902 nan 8.190 nan 0.000 0.451 20 G N 3.465 112.141 108.800 -0.206 0.000 2.361 20 G HA2 0.468 4.432 3.960 0.006 0.000 0.260 20 G HA3 0.468 4.432 3.960 0.006 0.000 0.260 20 G C 0.134 174.499 174.900 -0.891 0.000 1.261 20 G CA 0.120 44.819 45.100 -0.668 0.000 0.897 20 G HN 1.119 nan 8.290 nan 0.000 0.499 21 A N 3.120 125.450 122.820 -0.816 0.000 2.444 21 A HA 0.672 4.996 4.320 0.006 0.000 0.332 21 A C -0.598 176.710 177.584 -0.459 0.000 1.430 21 A CA -0.628 51.117 52.037 -0.488 0.000 0.975 21 A CB -0.046 18.677 19.000 -0.462 0.000 1.147 21 A HN 0.536 nan 8.150 nan 0.000 0.524 22 F N 1.551 121.536 119.950 0.058 0.000 2.408 22 F HA 0.359 4.890 4.527 0.007 0.000 0.344 22 F C 0.478 176.356 175.800 0.130 0.000 1.112 22 F CA -0.681 57.353 58.000 0.057 0.000 1.096 22 F CB 1.189 40.203 39.000 0.024 0.000 1.129 22 F HN 0.481 nan 8.300 nan 0.000 0.486 23 N N 2.937 121.800 118.700 0.271 0.000 2.513 23 N HA 0.557 5.301 4.740 0.006 0.000 0.274 23 N C -0.974 174.709 175.510 0.287 0.000 1.189 23 N CA -0.344 52.847 53.050 0.234 0.000 0.975 23 N CB 0.795 39.337 38.487 0.092 0.000 1.157 23 N HN 0.538 nan 8.380 nan 0.000 0.465 24 F N -1.811 118.172 119.950 0.055 0.000 2.626 24 F HA 0.600 5.131 4.527 0.006 0.000 0.311 24 F C 0.127 175.925 175.800 -0.002 0.000 1.088 24 F CA -1.064 56.941 58.000 0.008 0.000 0.949 24 F CB 0.934 39.956 39.000 0.036 0.000 1.322 24 F HN 0.199 nan 8.300 nan 0.000 0.461 25 V N -1.120 118.694 119.914 -0.167 0.000 3.426 25 V HA 0.445 4.569 4.120 0.006 0.000 0.279 25 V C -0.514 175.591 176.094 0.019 0.000 1.544 25 V CA 0.734 62.884 62.300 -0.250 0.000 1.017 25 V CB -0.398 31.220 31.823 -0.341 0.000 0.821 25 V HN 1.049 nan 8.190 nan 0.000 0.432 26 N N -1.034 117.770 118.700 0.174 0.000 3.526 26 N HA 0.299 5.043 4.740 0.006 0.000 0.328 26 N C 0.181 175.877 175.510 0.310 0.000 1.601 26 N CA -0.191 53.012 53.050 0.255 0.000 0.834 26 N CB 0.427 39.003 38.487 0.149 0.000 1.983 26 N HN -0.077 nan 8.380 nan 0.000 0.579 27 F N 0.820 120.839 119.950 0.116 0.000 2.128 27 F HA 0.176 4.709 4.527 0.009 0.000 0.295 27 F C 1.878 177.724 175.800 0.078 0.000 1.100 27 F CA 1.687 59.740 58.000 0.088 0.000 1.260 27 F CB -0.207 38.835 39.000 0.069 0.000 1.009 27 F HN 0.557 nan 8.300 nan 0.000 0.476 28 E N 0.500 120.674 120.200 -0.043 0.000 2.070 28 E HA -0.270 4.084 4.350 0.006 0.000 0.197 28 E C 2.277 178.825 176.600 -0.088 0.000 1.004 28 E CA 2.434 58.790 56.400 -0.073 0.000 0.805 28 E CB -0.463 29.331 29.700 0.157 0.000 0.744 28 E HN 0.471 nan 8.360 nan 0.000 0.451 29 M N -0.540 119.000 119.600 -0.100 0.000 2.117 29 M HA -0.126 4.358 4.480 0.006 0.000 0.262 29 M C 2.197 178.476 176.300 -0.035 0.000 1.065 29 M CA 0.965 56.234 55.300 -0.052 0.000 1.114 29 M CB -0.286 32.291 32.600 -0.039 0.000 1.361 29 M HN 0.146 nan 8.290 nan 0.000 0.408 30 L N 0.991 122.177 121.223 -0.062 0.000 2.046 30 L HA -0.178 4.166 4.340 0.006 0.000 0.208 30 L C 2.004 178.816 176.870 -0.097 0.000 1.077 30 L CA 1.938 56.689 54.840 -0.147 0.000 0.747 30 L CB -0.899 40.993 42.059 -0.279 0.000 0.896 30 L HN 0.274 nan 8.230 nan 0.000 0.432 31 N N -0.282 118.227 118.700 -0.318 0.000 2.120 31 N HA -0.154 4.590 4.740 0.006 0.000 0.188 31 N C 1.771 177.219 175.510 -0.104 0.000 1.024 31 N CA 1.605 54.474 53.050 -0.301 0.000 0.852 31 N CB -0.236 37.836 38.487 -0.692 0.000 1.003 31 N HN 0.459 nan 8.380 nan 0.000 0.424 32 A N 0.105 122.862 122.820 -0.104 0.000 2.015 32 A HA 0.001 4.325 4.320 0.006 0.000 0.219 32 A C 2.253 179.771 177.584 -0.110 0.000 1.163 32 A CA 0.821 52.820 52.037 -0.063 0.000 0.646 32 A CB -0.573 18.419 19.000 -0.012 0.000 0.806 32 A HN 0.390 nan 8.150 nan 0.000 0.448 33 I N -2.154 118.342 120.570 -0.123 0.000 2.286 33 I HA -0.181 3.992 4.170 0.006 0.000 0.245 33 I C 2.199 178.157 176.117 -0.266 0.000 1.104 33 I CA 1.151 62.307 61.300 -0.241 0.000 1.397 33 I CB -0.364 37.505 38.000 -0.219 0.000 1.072 33 I HN 0.283 nan 8.210 nan 0.000 0.417 34 F N 1.448 121.232 119.950 -0.278 0.000 2.134 34 F HA -0.185 4.346 4.527 0.007 0.000 0.299 34 F C 2.560 178.034 175.800 -0.542 0.000 1.097 34 F CA 1.530 59.293 58.000 -0.395 0.000 1.264 34 F CB -0.371 38.428 39.000 -0.336 0.000 1.001 34 F HN 0.044 nan 8.300 nan 0.000 0.479 35 E N -0.199 119.891 120.200 -0.183 0.000 2.153 35 E HA -0.194 4.160 4.350 0.006 0.000 0.194 35 E C 2.340 178.843 176.600 -0.162 0.000 0.988 35 E CA 0.887 57.188 56.400 -0.166 0.000 0.811 35 E CB -0.295 29.392 29.700 -0.021 0.000 0.746 35 E HN 0.405 nan 8.360 nan 0.000 0.466 36 A N 1.110 123.822 122.820 -0.181 0.000 1.897 36 A HA -0.043 4.281 4.320 0.006 0.000 0.215 36 A C 2.430 179.904 177.584 -0.184 0.000 1.181 36 A CA 1.488 53.418 52.037 -0.178 0.000 0.620 36 A CB -0.907 17.951 19.000 -0.236 0.000 0.821 36 A HN 0.346 nan 8.150 nan 0.000 0.443 37 G N -0.057 108.596 108.800 -0.245 0.000 2.422 37 G HA2 -0.272 3.692 3.960 0.006 0.000 0.218 37 G HA3 -0.272 3.692 3.960 0.006 0.000 0.218 37 G C 1.448 176.237 174.900 -0.185 0.000 1.140 37 G CA 1.289 46.256 45.100 -0.222 0.000 0.775 37 G HN 0.613 nan 8.290 nan 0.000 0.545 38 N N 0.765 119.325 118.700 -0.232 0.000 2.171 38 N HA -0.058 4.686 4.740 0.006 0.000 0.184 38 N C 2.023 177.534 175.510 0.002 0.000 1.021 38 N CA 1.415 54.399 53.050 -0.111 0.000 0.854 38 N CB -0.187 38.183 38.487 -0.196 0.000 0.994 38 N HN 0.440 nan 8.380 nan 0.000 0.426 39 E N -0.803 119.375 120.200 -0.037 0.000 2.435 39 E HA 0.017 4.371 4.350 0.006 0.000 0.195 39 E C 0.624 177.210 176.600 -0.023 0.000 1.029 39 E CA 0.417 56.810 56.400 -0.012 0.000 0.865 39 E CB 0.245 29.933 29.700 -0.020 0.000 0.833 39 E HN 0.371 nan 8.360 nan 0.000 0.510 40 E N 0.404 120.578 120.200 -0.042 0.000 2.498 40 E HA 0.074 4.427 4.350 0.006 0.000 0.203 40 E C -0.267 176.312 176.600 -0.034 0.000 1.013 40 E CA -0.138 56.237 56.400 -0.042 0.000 0.927 40 E CB 0.356 30.022 29.700 -0.056 0.000 1.012 40 E HN 0.143 nan 8.360 nan 0.000 0.482 41 N N 1.605 120.295 118.700 -0.016 0.000 2.714 41 N HA -0.167 4.577 4.740 0.006 0.000 0.252 41 N C -0.562 174.933 175.510 -0.025 0.000 1.014 41 N CA 0.941 53.993 53.050 0.004 0.000 0.735 41 N CB -1.167 37.329 38.487 0.015 0.000 0.924 41 N HN 0.071 nan 8.380 nan 0.000 0.540 42 S N -0.216 115.457 115.700 -0.046 0.000 2.503 42 S HA 0.644 5.118 4.470 0.006 0.000 0.301 42 S C -2.545 172.030 174.600 -0.042 0.000 1.087 42 S CA -1.422 56.755 58.200 -0.037 0.000 1.042 42 S CB 1.899 65.087 63.200 -0.021 0.000 1.043 42 S HN -0.100 nan 8.310 nan 0.000 0.489 43 P HA 0.237 nan 4.420 nan 0.000 0.267 43 P C -1.171 176.123 177.300 -0.011 0.000 1.200 43 P CA -0.058 63.041 63.100 -0.000 0.000 0.772 43 P CB 0.297 32.044 31.700 0.079 0.000 0.855 44 L N 2.904 124.074 121.223 -0.089 0.000 2.325 44 L HA 0.442 4.786 4.340 0.006 0.000 0.281 44 L C -0.424 176.395 176.870 -0.084 0.000 1.004 44 L CA -0.520 54.249 54.840 -0.119 0.000 0.823 44 L CB 0.906 42.721 42.059 -0.407 0.000 1.236 44 L HN 0.310 nan 8.230 nan 0.000 0.415 45 F N 4.497 124.402 119.950 -0.075 0.000 2.311 45 F HA 0.439 4.970 4.527 0.006 0.000 0.371 45 F C -0.120 175.668 175.800 -0.021 0.000 1.083 45 F CA -0.566 57.384 58.000 -0.084 0.000 1.113 45 F CB 0.830 39.729 39.000 -0.168 0.000 1.349 45 F HN 0.248 nan 8.300 nan 0.000 0.470 46 I N 4.545 125.153 120.570 0.064 0.000 2.325 46 I HA 0.190 4.364 4.170 0.006 0.000 0.291 46 I C -0.048 176.268 176.117 0.332 0.000 1.019 46 I CA 0.073 61.468 61.300 0.159 0.000 1.302 46 I CB 1.032 39.025 38.000 -0.012 0.000 1.401 46 I HN 0.480 nan 8.210 nan 0.000 0.485 47 Q N 4.466 124.521 119.800 0.425 0.000 2.257 47 Q HA 0.879 5.223 4.340 0.006 0.000 0.262 47 Q C -0.859 175.382 176.000 0.401 0.000 0.997 47 Q CA -1.134 54.936 55.803 0.445 0.000 0.873 47 Q CB 2.406 31.352 28.738 0.346 0.000 1.312 47 Q HN 0.725 nan 8.270 nan 0.000 0.450 48 A N 1.315 124.329 122.820 0.323 0.000 2.476 48 A HA 0.456 4.780 4.320 0.006 0.000 0.280 48 A C -0.349 177.294 177.584 0.098 0.000 1.081 48 A CA -0.714 51.397 52.037 0.124 0.000 0.753 48 A CB 0.935 20.057 19.000 0.204 0.000 1.248 48 A HN 0.707 nan 8.150 nan 0.000 0.424 49 S N 1.579 117.296 115.700 0.028 0.000 2.600 49 S HA 0.213 4.687 4.470 0.006 0.000 0.265 49 S C 0.672 175.270 174.600 -0.003 0.000 1.325 49 S CA 0.165 58.385 58.200 0.033 0.000 1.002 49 S CB 0.656 63.862 63.200 0.010 0.000 0.921 49 S HN 0.675 nan 8.310 nan 0.000 0.554 50 E N 1.378 121.578 120.200 -0.001 0.000 2.204 50 E HA -0.062 4.292 4.350 0.006 0.000 0.195 50 E C 2.035 178.629 176.600 -0.010 0.000 0.990 50 E CA 0.925 57.313 56.400 -0.020 0.000 0.821 50 E CB -0.595 29.095 29.700 -0.016 0.000 0.750 50 E HN 0.903 nan 8.360 nan 0.000 0.477 51 G N 0.912 109.705 108.800 -0.012 0.000 2.448 51 G HA2 -0.136 3.827 3.960 0.006 0.000 0.218 51 G HA3 -0.136 3.827 3.960 0.006 0.000 0.218 51 G C 1.597 176.495 174.900 -0.003 0.000 1.135 51 G CA 0.637 45.731 45.100 -0.009 0.000 0.784 51 G HN 0.313 nan 8.290 nan 0.000 0.543 52 A N 0.654 123.451 122.820 -0.038 0.000 1.898 52 A HA 0.224 4.548 4.320 0.006 0.000 0.214 52 A C 2.323 179.910 177.584 0.004 0.000 1.183 52 A CA 0.703 52.701 52.037 -0.065 0.000 0.622 52 A CB -0.234 18.653 19.000 -0.188 0.000 0.824 52 A HN 0.322 nan 8.150 nan 0.000 0.444 53 I N -0.140 120.431 120.570 0.002 0.000 2.179 53 I HA -0.278 3.895 4.170 0.006 0.000 0.242 53 I C 2.540 178.684 176.117 0.045 0.000 1.088 53 I CA 1.923 63.245 61.300 0.035 0.000 1.357 53 I CB -0.204 37.805 38.000 0.015 0.000 1.051 53 I HN 0.340 nan 8.210 nan 0.000 0.409 54 K N 1.066 121.490 120.400 0.039 0.000 2.074 54 K HA -0.298 4.026 4.320 0.006 0.000 0.209 54 K C 2.181 178.820 176.600 0.064 0.000 1.048 54 K CA 1.972 58.284 56.287 0.041 0.000 0.926 54 K CB -0.881 31.643 32.500 0.039 0.000 0.713 54 K HN 0.360 nan 8.250 nan 0.000 0.444 55 Y N 0.087 120.368 120.300 -0.032 0.000 2.163 55 Y HA -0.071 4.483 4.550 0.007 0.000 0.288 55 Y C 1.968 177.857 175.900 -0.019 0.000 1.136 55 Y CA 2.257 60.339 58.100 -0.030 0.000 1.147 55 Y CB -0.017 38.413 38.460 -0.049 0.000 0.987 55 Y HN 0.061 nan 8.280 nan 0.000 0.509 56 M N -0.594 119.048 119.600 0.071 0.000 2.357 56 M HA 0.180 4.664 4.480 0.006 0.000 0.266 56 M C 0.641 176.937 176.300 -0.007 0.000 1.095 56 M CA 0.999 56.307 55.300 0.014 0.000 1.156 56 M CB 0.071 32.734 32.600 0.105 0.000 1.365 56 M HN 0.329 nan 8.290 nan 0.000 0.447 57 G N 1.092 109.902 108.800 0.018 0.000 3.322 57 G HA2 -0.194 3.770 3.960 0.006 0.000 0.686 57 G HA3 -0.194 3.770 3.960 0.006 0.000 0.686 57 G C 0.055 174.998 174.900 0.070 0.000 1.015 57 G CA -0.529 44.587 45.100 0.026 0.000 0.826 57 G HN 0.441 nan 8.290 nan 0.000 0.538 58 I N 0.924 121.543 120.570 0.081 0.000 2.399 58 I HA -0.201 3.972 4.170 0.006 0.000 0.254 58 I C 2.513 178.724 176.117 0.157 0.000 1.146 58 I CA 2.321 63.708 61.300 0.146 0.000 1.412 58 I CB 0.034 38.103 38.000 0.115 0.000 1.076 58 I HN 0.767 nan 8.210 nan 0.000 0.432 59 D N 0.274 120.733 120.400 0.098 0.000 2.149 59 D HA -0.284 4.360 4.640 0.006 0.000 0.201 59 D C 2.025 178.374 176.300 0.082 0.000 0.972 59 D CA 1.146 55.195 54.000 0.081 0.000 0.835 59 D CB -0.479 40.352 40.800 0.051 0.000 0.966 59 D HN 0.331 nan 8.370 nan 0.000 0.476 60 M N 1.026 120.677 119.600 0.086 0.000 2.288 60 M HA 0.229 4.713 4.480 0.006 0.000 0.266 60 M C 2.063 178.453 176.300 0.151 0.000 1.072 60 M CA 1.145 56.501 55.300 0.095 0.000 1.132 60 M CB -0.303 32.344 32.600 0.078 0.000 1.386 60 M HN 0.072 nan 8.290 nan 0.000 0.432 61 A N -0.638 122.296 122.820 0.190 0.000 1.865 61 A HA -0.115 4.209 4.320 0.006 0.000 0.217 61 A C 2.100 179.808 177.584 0.208 0.000 1.191 61 A CA 2.249 54.462 52.037 0.293 0.000 0.623 61 A CB -1.262 17.919 19.000 0.301 0.000 0.826 61 A HN 0.354 nan 8.150 nan 0.000 0.444 62 V N -0.119 119.859 119.914 0.108 0.000 2.453 62 V HA -0.108 4.016 4.120 0.006 0.000 0.247 62 V C 2.803 178.903 176.094 0.010 0.000 1.048 62 V CA 1.733 64.029 62.300 -0.008 0.000 1.049 62 V CB -1.474 30.355 31.823 0.009 0.000 0.672 62 V HN 0.620 nan 8.190 nan 0.000 0.457 63 G N -0.519 108.307 108.800 0.043 0.000 2.418 63 G HA2 -0.259 3.705 3.960 0.006 0.000 0.217 63 G HA3 -0.259 3.705 3.960 0.006 0.000 0.217 63 G C 1.624 176.532 174.900 0.013 0.000 1.158 63 G CA 1.033 46.148 45.100 0.025 0.000 0.771 63 G HN 0.420 nan 8.290 nan 0.000 0.545 64 M N -0.046 119.579 119.600 0.042 0.000 2.200 64 M HA -0.007 4.477 4.480 0.006 0.000 0.265 64 M C 2.655 178.916 176.300 -0.066 0.000 1.066 64 M CA 0.708 56.025 55.300 0.027 0.000 1.127 64 M CB -0.112 32.556 32.600 0.115 0.000 1.379 64 M HN 0.111 nan 8.290 nan 0.000 0.420 65 V N 0.538 120.411 119.914 -0.069 0.000 2.358 65 V HA -0.252 3.872 4.120 0.006 0.000 0.246 65 V C 2.179 178.216 176.094 -0.095 0.000 1.047 65 V CA 1.685 63.922 62.300 -0.105 0.000 1.035 65 V CB -0.677 31.105 31.823 -0.068 0.000 0.658 65 V HN 0.435 nan 8.190 nan 0.000 0.452 66 K N -0.143 120.218 120.400 -0.063 0.000 2.057 66 K HA -0.127 4.197 4.320 0.006 0.000 0.207 66 K C 2.055 178.612 176.600 -0.073 0.000 1.049 66 K CA 1.657 57.914 56.287 -0.050 0.000 0.931 66 K CB -0.321 32.161 32.500 -0.031 0.000 0.714 66 K HN 0.394 nan 8.250 nan 0.000 0.440 67 I N 0.752 121.271 120.570 -0.085 0.000 2.226 67 I HA -0.304 3.870 4.170 0.006 0.000 0.245 67 I C 2.370 178.389 176.117 -0.164 0.000 1.100 67 I CA 0.993 62.235 61.300 -0.096 0.000 1.374 67 I CB -0.195 37.764 38.000 -0.068 0.000 1.057 67 I HN 0.204 nan 8.210 nan 0.000 0.413 68 M N -0.306 119.117 119.600 -0.295 0.000 2.159 68 M HA -0.194 4.290 4.480 0.006 0.000 0.263 68 M C 2.514 178.594 176.300 -0.367 0.000 1.063 68 M CA 1.504 56.467 55.300 -0.563 0.000 1.110 68 M CB -1.403 30.346 32.600 -1.418 0.000 1.374 68 M HN 0.388 nan 8.290 nan 0.000 0.411 69 C N 0.465 119.660 119.300 -0.175 0.000 2.425 69 C HA -0.109 4.354 4.460 0.006 0.000 0.277 69 C C 2.604 177.605 174.990 0.019 0.000 1.280 69 C CA 0.631 59.676 59.018 0.044 0.000 1.744 69 C CB -0.809 26.963 27.740 0.053 0.000 1.989 69 C HN 0.518 nan 8.230 nan 0.000 0.491 70 E N 0.984 121.158 120.200 -0.043 0.000 2.106 70 E HA -0.168 4.186 4.350 0.006 0.000 0.192 70 E C 2.257 178.812 176.600 -0.075 0.000 0.984 70 E CA 1.051 57.425 56.400 -0.043 0.000 0.806 70 E CB -0.440 29.228 29.700 -0.053 0.000 0.750 70 E HN 0.784 nan 8.360 nan 0.000 0.458 71 R N -0.647 119.757 120.500 -0.160 0.000 2.276 71 R HA -0.029 4.315 4.340 0.006 0.000 0.203 71 R C 0.193 176.214 176.300 -0.464 0.000 1.017 71 R CA 0.700 56.609 56.100 -0.319 0.000 1.010 71 R CB -0.079 29.960 30.300 -0.435 0.000 0.900 71 R HN 0.040 nan 8.270 nan 0.000 0.469 72 Y N 0.269 120.580 120.300 0.019 0.000 2.511 72 Y HA 0.400 4.954 4.550 0.006 0.000 0.356 72 Y C -2.061 173.843 175.900 0.007 0.000 1.002 72 Y CA -2.983 55.147 58.100 0.050 0.000 1.127 72 Y CB 1.832 40.330 38.460 0.065 0.000 1.137 72 Y HN 0.015 nan 8.280 nan 0.000 0.652 73 P HA -0.155 nan 4.420 nan 0.000 0.223 73 P C 1.256 178.635 177.300 0.133 0.000 1.151 73 P CA 1.564 64.742 63.100 0.129 0.000 0.787 73 P CB 0.113 31.883 31.700 0.116 0.000 0.788 74 H N -1.795 117.338 119.070 0.104 0.000 2.539 74 H HA 0.199 4.759 4.556 0.006 0.000 0.267 74 H C 0.429 175.798 175.328 0.068 0.000 0.982 74 H CA -0.077 56.016 56.048 0.075 0.000 1.146 74 H CB -0.499 29.304 29.762 0.068 0.000 1.382 74 H HN 0.139 nan 8.280 nan 0.000 0.577 75 I N 3.496 123.890 120.570 -0.293 0.000 2.336 75 I HA 0.236 4.410 4.170 0.006 0.000 0.292 75 I C -2.397 173.666 176.117 -0.090 0.000 0.991 75 I CA -2.272 58.892 61.300 -0.227 0.000 1.227 75 I CB 1.662 39.483 38.000 -0.298 0.000 1.366 75 I HN -0.133 nan 8.210 nan 0.000 0.466 76 P HA 0.153 nan 4.420 nan 0.000 0.271 76 P C -0.864 176.375 177.300 -0.102 0.000 1.233 76 P CA -0.007 63.061 63.100 -0.054 0.000 0.764 76 P CB 0.702 32.386 31.700 -0.027 0.000 0.825 77 V N 3.278 123.129 119.914 -0.106 0.000 2.577 77 V HA 0.688 4.812 4.120 0.006 0.000 0.303 77 V C -0.139 175.829 176.094 -0.209 0.000 1.042 77 V CA -0.793 61.407 62.300 -0.167 0.000 0.872 77 V CB 1.993 33.761 31.823 -0.092 0.000 0.998 77 V HN 0.582 nan 8.190 nan 0.000 0.423 78 A N 4.753 127.347 122.820 -0.376 0.000 2.318 78 A HA 0.832 5.155 4.320 0.006 0.000 0.317 78 A C -1.095 176.246 177.584 -0.406 0.000 1.159 78 A CA -0.536 51.206 52.037 -0.491 0.000 0.799 78 A CB 1.174 19.589 19.000 -0.974 0.000 1.194 78 A HN 0.785 nan 8.150 nan 0.000 0.479 79 L N 3.049 124.141 121.223 -0.220 0.000 2.255 79 L HA 0.467 4.811 4.340 0.006 0.000 0.289 79 L C -0.419 176.501 176.870 0.083 0.000 1.046 79 L CA 0.015 54.759 54.840 -0.160 0.000 0.816 79 L CB 0.184 42.015 42.059 -0.380 0.000 1.197 79 L HN 0.772 nan 8.230 nan 0.000 0.427 80 H N 4.038 123.225 119.070 0.195 0.000 2.481 80 H HA 0.476 5.035 4.556 0.006 0.000 0.333 80 H C -0.970 174.688 175.328 0.551 0.000 1.066 80 H CA -0.798 55.506 56.048 0.427 0.000 1.209 80 H CB 1.382 31.465 29.762 0.536 0.000 1.445 80 H HN 0.630 nan 8.280 nan 0.000 0.488 81 L N 4.796 125.977 121.223 -0.070 0.000 2.385 81 L HA 0.208 4.552 4.340 0.006 0.000 0.281 81 L C -0.568 176.077 176.870 -0.375 0.000 1.106 81 L CA -0.064 54.636 54.840 -0.232 0.000 0.856 81 L CB 0.071 41.849 42.059 -0.468 0.000 1.186 81 L HN 0.703 nan 8.230 nan 0.000 0.453 82 D N 4.863 125.261 120.400 -0.003 0.000 2.316 82 D HA 0.185 4.829 4.640 0.006 0.000 0.245 82 D C -0.174 176.239 176.300 0.188 0.000 1.171 82 D CA 0.483 54.583 54.000 0.167 0.000 0.856 82 D CB 0.092 41.056 40.800 0.273 0.000 1.090 82 D HN 0.612 nan 8.370 nan 0.000 0.476 83 H N 1.844 120.995 119.070 0.135 0.000 2.827 83 H HA -0.116 4.444 4.556 0.006 0.000 0.330 83 H C 0.395 175.741 175.328 0.031 0.000 1.236 83 H CA 0.811 56.919 56.048 0.100 0.000 1.165 83 H CB -1.240 28.584 29.762 0.103 0.000 1.532 83 H HN 0.506 nan 8.280 nan 0.000 0.434 84 G N 0.890 109.723 108.800 0.056 0.000 2.365 84 G HA2 0.256 4.219 3.960 0.006 0.000 0.249 84 G HA3 0.256 4.219 3.960 0.006 0.000 0.249 84 G C 1.155 176.092 174.900 0.063 0.000 1.288 84 G CA 0.271 45.377 45.100 0.009 0.000 0.887 84 G HN 0.425 nan 8.290 nan 0.000 0.524 85 T N -1.587 113.004 114.554 0.061 0.000 3.022 85 T HA 0.264 4.618 4.350 0.006 0.000 0.250 85 T C 1.010 175.775 174.700 0.108 0.000 1.060 85 T CA 0.722 62.883 62.100 0.100 0.000 1.013 85 T CB 0.070 68.982 68.868 0.073 0.000 0.982 85 T HN 0.834 nan 8.240 nan 0.000 0.508 86 T N -1.840 112.757 114.554 0.071 0.000 2.883 86 T HA 0.554 4.908 4.350 0.006 0.000 0.301 86 T C 0.267 175.019 174.700 0.087 0.000 1.158 86 T CA -0.907 61.249 62.100 0.095 0.000 1.007 86 T CB 1.331 70.250 68.868 0.085 0.000 1.186 86 T HN -0.071 nan 8.240 nan 0.000 0.499 87 F N 1.571 121.514 119.950 -0.012 0.000 2.126 87 F HA -0.037 4.494 4.527 0.007 0.000 0.299 87 F C 2.082 177.864 175.800 -0.029 0.000 1.096 87 F CA 1.846 59.831 58.000 -0.026 0.000 1.255 87 F CB -0.262 38.720 39.000 -0.030 0.000 0.997 87 F HN 0.720 nan 8.300 nan 0.000 0.479 88 E N 0.257 120.519 120.200 0.103 0.000 2.058 88 E HA -0.177 4.176 4.350 0.006 0.000 0.194 88 E C 2.409 178.932 176.600 -0.128 0.000 0.997 88 E CA 1.714 58.113 56.400 -0.002 0.000 0.801 88 E CB -0.627 29.118 29.700 0.075 0.000 0.746 88 E HN 0.336 nan 8.360 nan 0.000 0.450 89 S N -0.124 115.517 115.700 -0.100 0.000 2.353 89 S HA -0.198 4.276 4.470 0.006 0.000 0.222 89 S C 2.156 176.625 174.600 -0.218 0.000 1.035 89 S CA 1.245 59.365 58.200 -0.133 0.000 1.025 89 S CB -0.561 62.583 63.200 -0.092 0.000 0.902 89 S HN 0.408 nan 8.310 nan 0.000 0.440 90 C N 1.480 120.634 119.300 -0.243 0.000 2.413 90 C HA -0.085 4.379 4.460 0.006 0.000 0.277 90 C C 2.688 177.483 174.990 -0.326 0.000 1.265 90 C CA 0.762 59.609 59.018 -0.285 0.000 1.752 90 C CB -1.260 26.323 27.740 -0.262 0.000 1.998 90 C HN 0.681 nan 8.230 nan 0.000 0.489 91 E N 0.874 120.814 120.200 -0.433 0.000 2.072 91 E HA -0.201 4.153 4.350 0.006 0.000 0.191 91 E C 2.124 178.601 176.600 -0.205 0.000 0.985 91 E CA 1.053 57.224 56.400 -0.382 0.000 0.801 91 E CB -0.053 29.346 29.700 -0.501 0.000 0.750 91 E HN 0.571 nan 8.360 nan 0.000 0.452 92 K N -0.012 120.279 120.400 -0.182 0.000 2.097 92 K HA -0.131 4.192 4.320 0.006 0.000 0.206 92 K C 2.115 178.639 176.600 -0.126 0.000 1.049 92 K CA 1.054 57.269 56.287 -0.120 0.000 0.933 92 K CB -0.114 32.322 32.500 -0.106 0.000 0.717 92 K HN 0.122 nan 8.250 nan 0.000 0.442 93 A N 0.871 123.546 122.820 -0.243 0.000 1.898 93 A HA -0.114 4.210 4.320 0.006 0.000 0.216 93 A C 2.330 179.897 177.584 -0.027 0.000 1.181 93 A CA 1.307 53.126 52.037 -0.364 0.000 0.620 93 A CB -0.583 17.938 19.000 -0.799 0.000 0.819 93 A HN 0.070 nan 8.150 nan 0.000 0.442 94 V N 0.533 120.414 119.914 -0.055 0.000 2.343 94 V HA -0.240 3.884 4.120 0.006 0.000 0.247 94 V C 2.492 178.611 176.094 0.043 0.000 1.051 94 V CA 2.149 64.459 62.300 0.017 0.000 1.036 94 V CB -0.559 31.240 31.823 -0.040 0.000 0.654 94 V HN 0.439 nan 8.190 nan 0.000 0.451 95 K N 0.302 120.709 120.400 0.011 0.000 2.148 95 K HA -0.022 4.302 4.320 0.006 0.000 0.204 95 K C 2.195 178.832 176.600 0.061 0.000 1.050 95 K CA 1.457 57.760 56.287 0.026 0.000 0.942 95 K CB -0.566 31.937 32.500 0.005 0.000 0.724 95 K HN 0.490 nan 8.250 nan 0.000 0.446 96 A N 0.074 122.955 122.820 0.102 0.000 2.014 96 A HA 0.105 4.428 4.320 0.006 0.000 0.218 96 A C 1.565 179.249 177.584 0.167 0.000 1.163 96 A CA 1.731 53.859 52.037 0.153 0.000 0.652 96 A CB -0.086 19.054 19.000 0.232 0.000 0.808 96 A HN 0.409 nan 8.150 nan 0.000 0.449 97 G N -2.925 105.989 108.800 0.190 0.000 2.273 97 G HA2 -0.093 3.871 3.960 0.006 0.000 0.162 97 G HA3 -0.093 3.871 3.960 0.006 0.000 0.162 97 G C 0.022 174.989 174.900 0.111 0.000 1.006 97 G CA -0.358 44.810 45.100 0.114 0.000 0.704 97 G HN 0.231 nan 8.290 nan 0.000 0.487 98 F N 1.950 121.912 119.950 0.020 0.000 2.563 98 F HA 0.347 4.878 4.527 0.006 0.000 0.363 98 F C 2.089 177.902 175.800 0.021 0.000 1.123 98 F CA 1.501 59.516 58.000 0.024 0.000 1.307 98 F CB 1.298 40.305 39.000 0.010 0.000 1.115 98 F HN 0.092 nan 8.300 nan 0.000 0.592 99 T N -1.969 112.668 114.554 0.138 0.000 3.069 99 T HA 0.213 4.567 4.350 0.006 0.000 0.252 99 T C 0.208 175.007 174.700 0.164 0.000 1.053 99 T CA -0.023 62.136 62.100 0.098 0.000 0.964 99 T CB 0.164 69.038 68.868 0.011 0.000 1.005 99 T HN 0.411 nan 8.240 nan 0.000 0.532 100 S N 0.608 116.465 115.700 0.261 0.000 2.543 100 S HA 0.603 5.077 4.470 0.006 0.000 0.273 100 S C -1.406 173.342 174.600 0.245 0.000 1.152 100 S CA -0.498 57.925 58.200 0.371 0.000 0.910 100 S CB 1.560 65.151 63.200 0.651 0.000 1.105 100 S HN 0.863 nan 8.310 nan 0.000 0.465 101 V N 2.862 122.850 119.914 0.123 0.000 2.760 101 V HA 0.739 4.863 4.120 0.006 0.000 0.309 101 V C -0.540 175.531 176.094 -0.037 0.000 1.077 101 V CA -0.890 61.345 62.300 -0.108 0.000 0.910 101 V CB 1.786 33.547 31.823 -0.104 0.000 1.008 101 V HN 0.971 nan 8.190 nan 0.000 0.424 102 M N 5.010 124.533 119.600 -0.128 0.000 2.268 102 M HA 0.665 5.148 4.480 0.006 0.000 0.344 102 M C -1.511 174.792 176.300 0.004 0.000 1.106 102 M CA -0.892 54.440 55.300 0.053 0.000 1.010 102 M CB 1.577 34.277 32.600 0.168 0.000 1.649 102 M HN 0.885 nan 8.290 nan 0.000 0.443 103 I N 5.416 126.006 120.570 0.033 0.000 2.337 103 I HA 0.280 4.454 4.170 0.006 0.000 0.285 103 I C -0.986 175.175 176.117 0.073 0.000 1.041 103 I CA -0.120 61.206 61.300 0.044 0.000 1.199 103 I CB 0.599 38.623 38.000 0.041 0.000 1.370 103 I HN 0.543 nan 8.210 nan 0.000 0.470 104 D N 6.451 126.910 120.400 0.098 0.000 2.393 104 D HA 0.481 5.125 4.640 0.006 0.000 0.232 104 D C 0.099 176.512 176.300 0.187 0.000 1.192 104 D CA 0.015 54.094 54.000 0.132 0.000 0.882 104 D CB 1.074 42.013 40.800 0.233 0.000 1.038 104 D HN 0.603 nan 8.370 nan 0.000 0.499 105 A N 2.818 125.712 122.820 0.124 0.000 2.616 105 A HA 0.148 4.472 4.320 0.006 0.000 0.294 105 A C 1.590 179.148 177.584 -0.043 0.000 1.091 105 A CA 0.076 52.166 52.037 0.089 0.000 0.971 105 A CB -0.207 18.826 19.000 0.055 0.000 1.222 105 A HN 0.443 nan 8.150 nan 0.000 0.521 106 S N 0.636 116.348 115.700 0.019 0.000 2.442 106 S HA -0.235 4.238 4.470 0.006 0.000 0.236 106 S C 1.801 176.385 174.600 -0.026 0.000 1.007 106 S CA 1.368 59.548 58.200 -0.033 0.000 0.965 106 S CB -0.919 62.268 63.200 -0.021 0.000 0.773 106 S HN 0.848 nan 8.310 nan 0.000 0.504 107 H N 0.267 119.321 119.070 -0.026 0.000 2.495 107 H HA 0.116 4.676 4.556 0.006 0.000 0.287 107 H C 0.732 175.995 175.328 -0.107 0.000 1.033 107 H CA 0.765 56.763 56.048 -0.084 0.000 1.307 107 H CB -0.887 28.795 29.762 -0.133 0.000 1.401 107 H HN 0.445 nan 8.280 nan 0.000 0.555 108 H N 1.109 119.848 119.070 -0.552 0.000 2.581 108 H HA 0.442 5.002 4.556 0.006 0.000 0.369 108 H C 0.373 175.622 175.328 -0.131 0.000 1.351 108 H CA 0.246 56.096 56.048 -0.330 0.000 1.434 108 H CB 0.935 30.482 29.762 -0.359 0.000 1.558 108 H HN 0.408 nan 8.280 nan 0.000 0.608 109 A N 0.967 123.849 122.820 0.103 0.000 2.313 109 A HA 0.074 4.398 4.320 0.006 0.000 0.261 109 A C 1.179 178.831 177.584 0.113 0.000 1.090 109 A CA -0.342 51.754 52.037 0.098 0.000 0.807 109 A CB -0.062 18.998 19.000 0.100 0.000 1.055 109 A HN 0.750 nan 8.150 nan 0.000 0.492 110 F N 0.506 120.464 119.950 0.013 0.000 2.063 110 F HA -0.263 4.268 4.527 0.007 0.000 0.298 110 F C 2.004 177.844 175.800 0.066 0.000 1.109 110 F CA 2.849 60.868 58.000 0.032 0.000 1.212 110 F CB -0.180 38.840 39.000 0.032 0.000 0.973 110 F HN 0.774 nan 8.300 nan 0.000 0.480 111 E N 0.211 120.517 120.200 0.177 0.000 2.085 111 E HA -0.210 4.144 4.350 0.006 0.000 0.194 111 E C 1.983 178.537 176.600 -0.077 0.000 0.994 111 E CA 1.771 58.203 56.400 0.054 0.000 0.801 111 E CB -0.291 29.476 29.700 0.112 0.000 0.743 111 E HN 0.493 nan 8.360 nan 0.000 0.453 112 E N 0.220 120.377 120.200 -0.072 0.000 2.047 112 E HA -0.155 4.199 4.350 0.006 0.000 0.191 112 E C 1.798 178.256 176.600 -0.237 0.000 0.987 112 E CA 1.046 57.336 56.400 -0.183 0.000 0.799 112 E CB -0.253 29.318 29.700 -0.215 0.000 0.752 112 E HN 0.110 nan 8.360 nan 0.000 0.449 113 N N 0.374 118.977 118.700 -0.162 0.000 2.104 113 N HA -0.162 4.581 4.740 0.006 0.000 0.190 113 N C 1.657 177.167 175.510 0.001 0.000 1.024 113 N CA 0.837 53.833 53.050 -0.090 0.000 0.853 113 N CB -0.211 38.222 38.487 -0.090 0.000 1.008 113 N HN 0.162 nan 8.380 nan 0.000 0.424 114 L N 1.315 122.478 121.223 -0.100 0.000 2.056 114 L HA 0.007 4.351 4.340 0.006 0.000 0.207 114 L C 2.192 178.929 176.870 -0.222 0.000 1.078 114 L CA 1.777 56.484 54.840 -0.220 0.000 0.749 114 L CB -0.924 40.873 42.059 -0.436 0.000 0.901 114 L HN 0.264 nan 8.230 nan 0.000 0.433 115 E N -0.937 119.158 120.200 -0.175 0.000 2.072 115 E HA -0.235 4.119 4.350 0.006 0.000 0.191 115 E C 2.153 178.669 176.600 -0.140 0.000 0.985 115 E CA 1.239 57.549 56.400 -0.151 0.000 0.801 115 E CB -0.153 29.469 29.700 -0.131 0.000 0.750 115 E HN 0.420 nan 8.360 nan 0.000 0.452 116 L N 0.679 121.820 121.223 -0.137 0.000 2.093 116 L HA -0.089 4.254 4.340 0.006 0.000 0.208 116 L C 2.176 179.021 176.870 -0.041 0.000 1.085 116 L CA 1.896 56.680 54.840 -0.092 0.000 0.755 116 L CB -0.720 41.271 42.059 -0.113 0.000 0.904 116 L HN 0.066 nan 8.230 nan 0.000 0.435 117 T N -0.996 113.523 114.554 -0.057 0.000 2.777 117 T HA -0.121 4.232 4.350 0.006 0.000 0.266 117 T C 1.972 176.593 174.700 -0.131 0.000 1.040 117 T CA 1.553 63.619 62.100 -0.058 0.000 1.141 117 T CB -0.257 68.593 68.868 -0.030 0.000 0.868 117 T HN 0.379 nan 8.240 nan 0.000 0.444 118 S N 0.947 116.534 115.700 -0.188 0.000 2.370 118 S HA -0.113 4.361 4.470 0.006 0.000 0.226 118 S C 2.002 176.531 174.600 -0.120 0.000 1.033 118 S CA 1.194 59.278 58.200 -0.193 0.000 1.011 118 S CB -0.237 62.846 63.200 -0.196 0.000 0.852 118 S HN 0.503 nan 8.310 nan 0.000 0.457 119 K N 1.064 121.419 120.400 -0.075 0.000 2.097 119 K HA -0.073 4.251 4.320 0.006 0.000 0.206 119 K C 1.845 178.534 176.600 0.149 0.000 1.049 119 K CA 1.179 57.456 56.287 -0.017 0.000 0.933 119 K CB -0.157 32.288 32.500 -0.093 0.000 0.717 119 K HN 0.176 nan 8.250 nan 0.000 0.442 120 V N 0.568 120.566 119.914 0.139 0.000 2.427 120 V HA -0.193 3.931 4.120 0.006 0.000 0.248 120 V C 2.263 178.350 176.094 -0.013 0.000 1.051 120 V CA 1.291 63.659 62.300 0.112 0.000 1.048 120 V CB 0.017 31.863 31.823 0.038 0.000 0.666 120 V HN 0.156 nan 8.190 nan 0.000 0.456 121 V N 0.265 120.109 119.914 -0.116 0.000 2.295 121 V HA -0.289 3.835 4.120 0.006 0.000 0.246 121 V C 2.477 178.416 176.094 -0.258 0.000 1.049 121 V CA 2.371 64.487 62.300 -0.308 0.000 1.024 121 V CB -0.678 30.869 31.823 -0.459 0.000 0.648 121 V HN 0.558 nan 8.190 nan 0.000 0.447 122 K N 0.079 120.400 120.400 -0.132 0.000 2.074 122 K HA -0.228 4.096 4.320 0.006 0.000 0.209 122 K C 2.147 178.769 176.600 0.037 0.000 1.048 122 K CA 2.041 58.302 56.287 -0.043 0.000 0.926 122 K CB -0.415 32.072 32.500 -0.021 0.000 0.713 122 K HN 0.335 nan 8.250 nan 0.000 0.444 123 M N -0.054 119.596 119.600 0.083 0.000 2.123 123 M HA -0.008 4.475 4.480 0.006 0.000 0.263 123 M C 2.025 178.357 176.300 0.054 0.000 1.069 123 M CA 2.055 57.415 55.300 0.101 0.000 1.133 123 M CB -0.656 32.038 32.600 0.157 0.000 1.356 123 M HN 0.239 nan 8.290 nan 0.000 0.415 124 A N -0.507 122.339 122.820 0.042 0.000 1.873 124 A HA -0.188 4.136 4.320 0.006 0.000 0.215 124 A C 1.909 179.590 177.584 0.161 0.000 1.186 124 A CA 1.502 53.584 52.037 0.074 0.000 0.616 124 A CB -1.333 17.711 19.000 0.074 0.000 0.823 124 A HN 0.734 nan 8.150 nan 0.000 0.442 125 H N -1.095 117.973 119.070 -0.003 0.000 2.422 125 H HA -0.145 4.415 4.556 0.006 0.000 0.298 125 H C 2.134 177.467 175.328 0.008 0.000 1.098 125 H CA 1.209 57.257 56.048 0.001 0.000 1.315 125 H CB 0.075 29.832 29.762 -0.007 0.000 1.382 125 H HN 0.585 nan 8.280 nan 0.000 0.523 126 N N 1.039 119.821 118.700 0.137 0.000 2.223 126 N HA -0.099 4.644 4.740 0.006 0.000 0.185 126 N C 1.496 177.038 175.510 0.055 0.000 1.016 126 N CA 1.131 54.228 53.050 0.078 0.000 0.863 126 N CB -0.004 38.522 38.487 0.065 0.000 0.983 126 N HN 0.266 nan 8.380 nan 0.000 0.429 127 A N -1.194 121.659 122.820 0.055 0.000 2.387 127 A HA 0.508 4.832 4.320 0.006 0.000 0.234 127 A C 1.092 178.696 177.584 0.033 0.000 1.253 127 A CA 0.268 52.328 52.037 0.039 0.000 0.894 127 A CB -0.579 18.442 19.000 0.035 0.000 0.963 127 A HN 0.410 nan 8.150 nan 0.000 0.508 128 G N -0.659 108.157 108.800 0.027 0.000 2.256 128 G HA2 -0.125 3.839 3.960 0.006 0.000 0.272 128 G HA3 -0.125 3.839 3.960 0.006 0.000 0.272 128 G C -0.164 174.744 174.900 0.013 0.000 1.076 128 G CA 0.270 45.370 45.100 0.001 0.000 0.882 128 G HN 0.897 nan 8.290 nan 0.000 0.497 129 V N 0.277 120.214 119.914 0.038 0.000 2.604 129 V HA 0.664 4.788 4.120 0.006 0.000 0.305 129 V C 0.772 176.923 176.094 0.095 0.000 1.043 129 V CA -0.418 61.926 62.300 0.072 0.000 0.888 129 V CB 1.935 33.809 31.823 0.085 0.000 0.995 129 V HN 0.432 nan 8.190 nan 0.000 0.429 130 S N 2.672 118.441 115.700 0.115 0.000 2.603 130 S HA 0.625 5.099 4.470 0.006 0.000 0.268 130 S C -0.270 174.377 174.600 0.078 0.000 1.317 130 S CA -0.449 57.817 58.200 0.110 0.000 1.012 130 S CB 1.494 64.835 63.200 0.234 0.000 0.926 130 S HN 0.505 nan 8.310 nan 0.000 0.539 131 V N 1.476 121.335 119.914 -0.091 0.000 2.789 131 V HA 0.519 4.643 4.120 0.006 0.000 0.311 131 V C -0.291 175.587 176.094 -0.360 0.000 1.073 131 V CA -0.727 61.502 62.300 -0.119 0.000 0.921 131 V CB 1.935 33.719 31.823 -0.065 0.000 1.009 131 V HN 0.909 nan 8.190 nan 0.000 0.426 132 E N 2.337 122.478 120.200 -0.099 0.000 2.222 132 E HA 0.808 5.162 4.350 0.006 0.000 0.267 132 E C -0.855 175.793 176.600 0.080 0.000 0.884 132 E CA -0.486 55.907 56.400 -0.012 0.000 0.764 132 E CB 2.192 32.076 29.700 0.306 0.000 1.169 132 E HN 0.908 nan 8.360 nan 0.000 0.413 133 A N 3.548 126.437 122.820 0.115 0.000 2.389 133 A HA 0.674 4.998 4.320 0.006 0.000 0.293 133 A C -1.084 176.550 177.584 0.084 0.000 1.186 133 A CA -0.657 51.471 52.037 0.151 0.000 0.828 133 A CB 1.719 20.937 19.000 0.362 0.000 1.369 133 A HN 0.702 nan 8.150 nan 0.000 0.446 134 E N 0.170 120.358 120.200 -0.021 0.000 2.278 134 E HA 0.596 4.950 4.350 0.006 0.000 0.272 134 E C -2.057 174.407 176.600 -0.228 0.000 0.890 134 E CA -0.392 55.951 56.400 -0.095 0.000 0.770 134 E CB 1.373 31.017 29.700 -0.093 0.000 1.212 134 E HN 0.584 nan 8.360 nan 0.000 0.415 135 L N 3.678 124.766 121.223 -0.226 0.000 2.346 135 L HA 0.796 5.139 4.340 0.006 0.000 0.274 135 L C 0.409 177.211 176.870 -0.114 0.000 1.007 135 L CA -0.105 54.593 54.840 -0.238 0.000 0.818 135 L CB 1.876 43.761 42.059 -0.290 0.000 1.284 135 L HN 0.944 nan 8.230 nan 0.000 0.424 136 G N 2.605 111.354 108.800 -0.085 0.000 2.685 136 G HA2 -0.139 3.825 3.960 0.006 0.000 0.387 136 G HA3 -0.139 3.825 3.960 0.006 0.000 0.387 136 G C -1.101 173.768 174.900 -0.052 0.000 1.324 136 G CA -0.870 44.198 45.100 -0.053 0.000 0.878 136 G HN 0.598 nan 8.290 nan 0.000 0.527 137 R N -0.722 119.750 120.500 -0.046 0.000 2.532 137 R HA 0.454 4.798 4.340 0.006 0.000 0.297 137 R C -0.031 176.225 176.300 -0.073 0.000 0.984 137 R CA -0.947 55.121 56.100 -0.053 0.000 0.884 137 R CB 1.571 31.847 30.300 -0.040 0.000 1.182 137 R HN 0.409 nan 8.270 nan 0.000 0.442 138 L N 5.032 126.190 121.223 -0.107 0.000 2.400 138 L HA 0.177 4.521 4.340 0.006 0.000 0.262 138 L C 0.007 176.781 176.870 -0.159 0.000 1.309 138 L CA 0.727 55.475 54.840 -0.154 0.000 1.186 138 L CB -0.638 41.263 42.059 -0.263 0.000 1.375 138 L HN 0.500 nan 8.230 nan 0.000 0.433 154 L N 0.948 122.160 121.223 -0.017 0.000 2.475 154 L HA 0.612 4.956 4.340 0.006 0.000 0.253 154 L C 0.628 177.488 176.870 -0.017 0.000 1.198 154 L CA 0.047 54.877 54.840 -0.017 0.000 0.814 154 L CB 1.335 43.386 42.059 -0.013 0.000 1.134 154 L HN 0.491 nan 8.230 nan 0.000 0.478 155 V N 2.175 122.079 119.914 -0.016 0.000 2.686 155 V HA 0.219 4.343 4.120 0.006 0.000 0.295 155 V C -0.005 176.085 176.094 -0.008 0.000 1.055 155 V CA -0.541 61.749 62.300 -0.016 0.000 1.050 155 V CB 1.107 32.921 31.823 -0.014 0.000 0.984 155 V HN 0.843 nan 8.190 nan 0.000 0.482 156 N N 7.158 125.854 118.700 -0.007 0.000 2.420 156 N HA 0.425 5.168 4.740 0.006 0.000 0.249 156 N C -1.863 173.650 175.510 0.006 0.000 1.033 156 N CA -2.160 50.886 53.050 -0.007 0.000 0.944 156 N CB 1.636 40.108 38.487 -0.025 0.000 1.113 156 N HN 0.353 nan 8.380 nan 0.000 0.502 157 P HA -0.181 nan 4.420 nan 0.000 0.216 157 P C 0.886 178.203 177.300 0.029 0.000 1.154 157 P CA 1.438 64.553 63.100 0.025 0.000 0.865 157 P CB 0.406 32.119 31.700 0.021 0.000 0.789 158 K N -0.177 120.227 120.400 0.006 0.000 2.097 158 K HA -0.103 4.221 4.320 0.006 0.000 0.205 158 K C 1.999 178.596 176.600 -0.006 0.000 1.050 158 K CA 1.188 57.473 56.287 -0.004 0.000 0.938 158 K CB -0.711 31.770 32.500 -0.031 0.000 0.718 158 K HN 0.344 nan 8.250 nan 0.000 0.442 159 E N 0.624 120.810 120.200 -0.024 0.000 2.077 159 E HA -0.134 4.220 4.350 0.006 0.000 0.193 159 E C 1.995 178.743 176.600 0.246 0.000 0.989 159 E CA 1.054 57.457 56.400 0.004 0.000 0.800 159 E CB -0.063 29.635 29.700 -0.003 0.000 0.746 159 E HN 0.276 nan 8.360 nan 0.000 0.452 160 A N 1.372 124.288 122.820 0.159 0.000 1.908 160 A HA -0.270 4.053 4.320 0.006 0.000 0.218 160 A C 2.025 179.741 177.584 0.220 0.000 1.181 160 A CA 1.728 53.877 52.037 0.187 0.000 0.627 160 A CB -0.492 18.568 19.000 0.099 0.000 0.818 160 A HN 0.280 nan 8.150 nan 0.000 0.445 161 E N -0.625 119.664 120.200 0.148 0.000 2.023 161 E HA -0.297 4.057 4.350 0.006 0.000 0.196 161 E C 2.276 178.964 176.600 0.147 0.000 1.003 161 E CA 1.594 58.065 56.400 0.119 0.000 0.809 161 E CB -0.218 29.526 29.700 0.073 0.000 0.755 161 E HN 0.761 nan 8.360 nan 0.000 0.449 162 Q N -0.450 119.455 119.800 0.175 0.000 2.079 162 Q HA -0.193 4.150 4.340 0.006 0.000 0.200 162 Q C 2.124 178.292 176.000 0.279 0.000 0.974 162 Q CA 1.450 57.373 55.803 0.202 0.000 0.840 162 Q CB -0.265 28.591 28.738 0.197 0.000 0.898 162 Q HN 0.351 nan 8.270 nan 0.000 0.430 163 F N 0.582 120.697 119.950 0.275 0.000 2.065 163 F HA -0.264 4.267 4.527 0.006 0.000 0.298 163 F C 1.983 177.804 175.800 0.035 0.000 1.112 163 F CA 1.694 59.778 58.000 0.140 0.000 1.212 163 F CB -0.363 38.716 39.000 0.132 0.000 0.975 163 F HN -0.082 nan 8.300 nan 0.000 0.476 164 V N 0.469 120.491 119.914 0.180 0.000 2.427 164 V HA -0.295 3.829 4.120 0.006 0.000 0.248 164 V C 2.453 178.525 176.094 -0.037 0.000 1.051 164 V CA 2.210 64.538 62.300 0.046 0.000 1.048 164 V CB -0.729 31.163 31.823 0.115 0.000 0.666 164 V HN 0.320 nan 8.190 nan 0.000 0.456 165 K N -0.071 120.332 120.400 0.006 0.000 2.057 165 K HA -0.173 4.151 4.320 0.006 0.000 0.206 165 K C 2.054 178.624 176.600 -0.050 0.000 1.050 165 K CA 1.676 57.959 56.287 -0.006 0.000 0.935 165 K CB 0.001 32.517 32.500 0.026 0.000 0.715 165 K HN 0.564 nan 8.250 nan 0.000 0.439 166 E N -0.465 119.686 120.200 -0.082 0.000 2.276 166 E HA -0.059 4.295 4.350 0.006 0.000 0.193 166 E C 1.835 178.314 176.600 -0.201 0.000 0.983 166 E CA 0.894 57.228 56.400 -0.109 0.000 0.861 166 E CB 0.411 30.069 29.700 -0.070 0.000 0.817 166 E HN 0.330 nan 8.360 nan 0.000 0.485 167 S N 0.107 115.611 115.700 -0.328 0.000 2.458 167 S HA -0.081 4.393 4.470 0.006 0.000 0.223 167 S C 0.924 175.352 174.600 -0.286 0.000 1.019 167 S CA 0.080 58.039 58.200 -0.402 0.000 0.937 167 S CB 0.082 62.844 63.200 -0.731 0.000 0.788 167 S HN 0.173 nan 8.310 nan 0.000 0.511 168 Q N 0.064 119.742 119.800 -0.203 0.000 2.494 168 Q HA -0.129 4.214 4.340 0.006 0.000 0.272 168 Q C -0.208 175.722 176.000 -0.117 0.000 1.145 168 Q CA 0.494 56.227 55.803 -0.116 0.000 0.943 168 Q CB -2.464 26.221 28.738 -0.088 0.000 1.338 168 Q HN 0.561 nan 8.270 nan 0.000 0.492 169 V N 0.567 120.387 119.914 -0.157 0.000 2.843 169 V HA -0.051 4.072 4.120 0.006 0.000 0.305 169 V C 1.357 177.413 176.094 -0.063 0.000 1.065 169 V CA 0.649 62.873 62.300 -0.126 0.000 1.116 169 V CB 1.199 32.957 31.823 -0.107 0.000 0.968 169 V HN 0.308 nan 8.190 nan 0.000 0.487 170 D N 3.804 124.130 120.400 -0.124 0.000 2.123 170 D HA 0.001 4.645 4.640 0.006 0.000 0.200 170 D C -0.298 175.970 176.300 -0.054 0.000 0.976 170 D CA 1.912 55.836 54.000 -0.127 0.000 0.831 170 D CB 0.119 40.775 40.800 -0.240 0.000 0.974 170 D HN 0.739 nan 8.370 nan 0.000 0.469 171 Y N -1.062 119.268 120.300 0.050 0.000 2.562 171 Y HA 0.587 5.141 4.550 0.006 0.000 0.345 171 Y C -0.965 174.963 175.900 0.047 0.000 1.045 171 Y CA -1.559 56.547 58.100 0.008 0.000 1.028 171 Y CB 1.252 39.686 38.460 -0.043 0.000 1.297 171 Y HN -0.271 nan 8.280 nan 0.000 0.463 172 L N 2.122 123.461 121.223 0.193 0.000 2.362 172 L HA 0.966 5.310 4.340 0.006 0.000 0.271 172 L C -0.848 176.097 176.870 0.126 0.000 1.002 172 L CA -0.903 54.028 54.840 0.152 0.000 0.818 172 L CB 2.039 44.183 42.059 0.142 0.000 1.298 172 L HN 0.901 nan 8.230 nan 0.000 0.420 173 A N 5.423 128.311 122.820 0.113 0.000 2.394 173 A HA 0.761 5.085 4.320 0.006 0.000 0.333 173 A C -2.625 174.995 177.584 0.059 0.000 1.397 173 A CA -1.412 50.701 52.037 0.128 0.000 0.884 173 A CB -0.214 18.931 19.000 0.241 0.000 1.147 173 A HN 0.507 nan 8.150 nan 0.000 0.505 174 P HA 0.363 nan 4.420 nan 0.000 0.287 174 P C -0.170 177.143 177.300 0.022 0.000 1.281 174 P CA -0.082 63.032 63.100 0.022 0.000 0.781 174 P CB 1.412 33.131 31.700 0.033 0.000 0.903 175 A N 4.380 127.197 122.820 -0.005 0.000 2.395 175 A HA 0.320 4.644 4.320 0.006 0.000 0.286 175 A C 0.888 178.467 177.584 -0.008 0.000 1.193 175 A CA -0.165 51.866 52.037 -0.009 0.000 0.852 175 A CB -1.033 17.949 19.000 -0.031 0.000 1.118 175 A HN 0.744 nan 8.150 nan 0.000 0.524 176 I N -0.035 120.532 120.570 -0.005 0.000 4.102 176 I HA 0.591 4.765 4.170 0.006 0.000 0.325 176 I C 0.697 176.798 176.117 -0.026 0.000 1.471 176 I CA 0.202 61.486 61.300 -0.027 0.000 1.133 176 I CB 0.423 38.394 38.000 -0.048 0.000 1.184 176 I HN 0.749 nan 8.210 nan 0.000 0.451 177 G N 1.708 110.509 108.800 0.002 0.000 2.273 177 G HA2 -0.175 3.788 3.960 0.006 0.000 0.162 177 G HA3 -0.175 3.788 3.960 0.006 0.000 0.162 177 G C 0.226 175.145 174.900 0.032 0.000 1.006 177 G CA 0.032 45.154 45.100 0.036 0.000 0.704 177 G HN 0.563 nan 8.290 nan 0.000 0.487 178 T N -0.690 113.861 114.554 -0.004 0.000 2.897 178 T HA 0.852 5.206 4.350 0.006 0.000 0.278 178 T C 0.149 174.767 174.700 -0.138 0.000 0.981 178 T CA 0.298 62.351 62.100 -0.078 0.000 0.973 178 T CB 2.105 70.985 68.868 0.020 0.000 1.092 178 T HN 1.743 nan 8.240 nan 0.000 0.543 179 S N -1.123 114.468 115.700 -0.182 0.000 2.565 179 S HA 0.370 4.844 4.470 0.006 0.000 0.274 179 S C -0.988 173.532 174.600 -0.133 0.000 1.144 179 S CA -1.184 56.874 58.200 -0.236 0.000 0.849 179 S CB 0.077 63.128 63.200 -0.248 0.000 1.103 179 S HN 0.963 nan 8.310 nan 0.000 0.455 180 H N 0.576 119.611 119.070 -0.059 0.000 2.730 180 H HA 0.606 5.166 4.556 0.007 0.000 0.376 180 H C 1.152 176.430 175.328 -0.083 0.000 1.299 180 H CA 0.305 56.320 56.048 -0.055 0.000 1.447 180 H CB 0.146 29.884 29.762 -0.040 0.000 1.493 180 H HN 1.441 nan 8.280 nan 0.000 0.619 181 G N -1.106 107.720 108.800 0.043 0.000 2.663 181 G HA2 -0.010 3.954 3.960 0.006 0.000 0.686 181 G HA3 -0.010 3.954 3.960 0.006 0.000 0.686 181 G C 0.358 175.132 174.900 -0.210 0.000 1.288 181 G CA -0.277 44.785 45.100 -0.064 0.000 0.836 181 G HN 0.822 nan 8.290 nan 0.000 0.584 182 A N -0.507 122.037 122.820 -0.461 0.000 2.238 182 A HA 0.582 4.905 4.320 0.006 0.000 0.208 182 A C 0.498 177.590 177.584 -0.819 0.000 1.177 182 A CA 1.028 52.649 52.037 -0.695 0.000 0.804 182 A CB -0.319 18.140 19.000 -0.902 0.000 0.823 182 A HN 1.113 nan 8.150 nan 0.000 0.482 183 F N -0.242 119.657 119.950 -0.085 0.000 2.550 183 F HA 0.372 4.903 4.527 0.006 0.000 0.348 183 F C 0.896 176.593 175.800 -0.171 0.000 1.219 183 F CA -0.786 57.158 58.000 -0.094 0.000 1.203 183 F CB 0.964 39.925 39.000 -0.066 0.000 1.436 183 F HN -0.011 nan 8.300 nan 0.000 0.541 184 K N 0.675 120.962 120.400 -0.188 0.000 2.128 184 K HA 0.191 4.515 4.320 0.006 0.000 0.202 184 K C -0.385 175.816 176.600 -0.664 0.000 1.050 184 K CA 0.928 56.883 56.287 -0.554 0.000 0.966 184 K CB 0.282 32.207 32.500 -0.958 0.000 0.759 184 K HN 0.209 nan 8.250 nan 0.000 0.454 185 F N 2.067 122.017 119.950 -0.000 0.000 2.427 185 F HA 0.254 4.785 4.527 0.006 0.000 0.348 185 F C 0.218 176.020 175.800 0.004 0.000 1.125 185 F CA -1.293 56.697 58.000 -0.017 0.000 0.989 185 F CB 1.263 40.228 39.000 -0.059 0.000 1.165 185 F HN -0.144 nan 8.300 nan 0.000 0.442 186 K N 1.443 121.928 120.400 0.141 0.000 3.100 186 K HA 0.638 4.962 4.320 0.006 0.000 0.256 186 K C 0.434 177.082 176.600 0.080 0.000 1.146 186 K CA -0.054 56.284 56.287 0.085 0.000 1.233 186 K CB -0.075 32.446 32.500 0.036 0.000 1.226 186 K HN 0.842 nan 8.250 nan 0.000 0.442 187 G N 1.265 110.127 108.800 0.103 0.000 2.552 187 G HA2 -0.052 3.912 3.960 0.006 0.000 0.137 187 G HA3 -0.052 3.912 3.960 0.006 0.000 0.137 187 G C -1.753 173.158 174.900 0.018 0.000 1.135 187 G CA -0.841 44.291 45.100 0.054 0.000 1.047 187 G HN 0.394 nan 8.290 nan 0.000 0.501 188 E N 1.432 121.614 120.200 -0.031 0.000 2.152 188 E HA 0.496 4.849 4.350 0.006 0.000 0.285 188 E C -2.558 173.861 176.600 -0.302 0.000 1.043 188 E CA -1.639 54.687 56.400 -0.123 0.000 0.839 188 E CB 1.247 30.905 29.700 -0.071 0.000 1.069 188 E HN 0.081 nan 8.360 nan 0.000 0.399 189 P HA -0.084 nan 4.420 nan 0.000 0.256 189 P C -1.037 175.671 177.300 -0.986 0.000 1.173 189 P CA 0.559 62.656 63.100 -1.671 0.000 0.768 189 P CB 0.260 30.982 31.700 -1.630 0.000 0.758 190 K N 3.582 123.583 120.400 -0.666 0.000 2.541 190 K HA 0.510 4.834 4.320 0.006 0.000 0.250 190 K C -1.287 175.332 176.600 0.031 0.000 0.950 190 K CA -0.534 55.711 56.287 -0.071 0.000 0.805 190 K CB 1.074 33.569 32.500 -0.008 0.000 1.166 190 K HN 0.333 nan 8.250 nan 0.000 0.430 191 L N 2.032 123.251 121.223 -0.006 0.000 2.370 191 L HA 0.372 4.715 4.340 0.006 0.000 0.266 191 L C -0.554 176.018 176.870 -0.496 0.000 1.002 191 L CA -1.079 53.597 54.840 -0.274 0.000 0.818 191 L CB 1.906 43.690 42.059 -0.457 0.000 1.325 191 L HN 0.600 nan 8.230 nan 0.000 0.418 192 D N 1.431 121.637 120.400 -0.324 0.000 2.470 192 D HA 0.140 4.784 4.640 0.006 0.000 0.226 192 D C 0.558 176.739 176.300 -0.197 0.000 1.196 192 D CA 0.013 53.896 54.000 -0.195 0.000 0.979 192 D CB 0.414 41.167 40.800 -0.077 0.000 1.059 192 D HN 0.242 nan 8.370 nan 0.000 0.515 193 F N 1.115 121.074 119.950 0.015 0.000 2.367 193 F HA 0.018 4.548 4.527 0.006 0.000 0.298 193 F C 2.328 178.127 175.800 -0.001 0.000 1.094 193 F CA 0.414 58.412 58.000 -0.003 0.000 1.409 193 F CB -0.097 38.876 39.000 -0.046 0.000 1.064 193 F HN 0.377 nan 8.300 nan 0.000 0.528 194 E N 0.457 120.749 120.200 0.153 0.000 2.150 194 E HA -0.200 4.154 4.350 0.006 0.000 0.193 194 E C 2.444 179.082 176.600 0.064 0.000 0.985 194 E CA 0.748 57.202 56.400 0.091 0.000 0.814 194 E CB 0.027 29.764 29.700 0.062 0.000 0.752 194 E HN 0.293 nan 8.360 nan 0.000 0.466 195 R N 0.094 120.623 120.500 0.048 0.000 2.093 195 R HA -0.098 4.246 4.340 0.006 0.000 0.224 195 R C 2.488 178.815 176.300 0.045 0.000 1.101 195 R CA 0.845 56.964 56.100 0.032 0.000 0.979 195 R CB -0.181 30.125 30.300 0.010 0.000 0.877 195 R HN 0.225 nan 8.270 nan 0.000 0.441 196 L N 1.368 122.629 121.223 0.064 0.000 2.042 196 L HA -0.194 4.150 4.340 0.006 0.000 0.210 196 L C 1.898 178.819 176.870 0.085 0.000 1.076 196 L CA 1.834 56.725 54.840 0.084 0.000 0.749 196 L CB -0.353 41.789 42.059 0.138 0.000 0.893 196 L HN 0.218 nan 8.230 nan 0.000 0.432 197 Q N -0.945 118.908 119.800 0.089 0.000 2.123 197 Q HA -0.156 4.188 4.340 0.006 0.000 0.199 197 Q C 2.082 178.115 176.000 0.056 0.000 0.966 197 Q CA 1.258 57.103 55.803 0.071 0.000 0.845 197 Q CB -0.107 28.669 28.738 0.063 0.000 0.907 197 Q HN 0.538 nan 8.270 nan 0.000 0.439 198 E N 0.247 120.478 120.200 0.051 0.000 2.051 198 E HA -0.143 4.211 4.350 0.006 0.000 0.192 198 E C 2.191 178.819 176.600 0.046 0.000 0.991 198 E CA 0.916 57.342 56.400 0.042 0.000 0.799 198 E CB -0.133 29.588 29.700 0.034 0.000 0.748 198 E HN 0.160 nan 8.360 nan 0.000 0.449 199 V N 1.513 121.457 119.914 0.049 0.000 2.287 199 V HA -0.265 3.858 4.120 0.006 0.000 0.248 199 V C 2.466 178.596 176.094 0.060 0.000 1.053 199 V CA 1.959 64.291 62.300 0.054 0.000 1.027 199 V CB -0.433 31.421 31.823 0.052 0.000 0.646 199 V HN 0.143 nan 8.190 nan 0.000 0.447 200 K N 0.578 121.017 120.400 0.065 0.000 2.057 200 K HA -0.187 4.137 4.320 0.006 0.000 0.207 200 K C 2.283 178.929 176.600 0.078 0.000 1.049 200 K CA 1.653 57.985 56.287 0.076 0.000 0.931 200 K CB -0.385 32.165 32.500 0.083 0.000 0.714 200 K HN 0.355 nan 8.250 nan 0.000 0.440 201 R N -0.194 120.344 120.500 0.064 0.000 2.115 201 R HA 0.006 4.350 4.340 0.006 0.000 0.226 201 R C 1.873 178.206 176.300 0.054 0.000 1.100 201 R CA 1.213 57.346 56.100 0.057 0.000 0.980 201 R CB -0.071 30.255 30.300 0.044 0.000 0.875 201 R HN 0.229 nan 8.270 nan 0.000 0.445 202 L N -0.274 120.981 121.223 0.053 0.000 2.307 202 L HA 0.014 4.358 4.340 0.006 0.000 0.211 202 L C 2.237 179.141 176.870 0.058 0.000 1.099 202 L CA 1.269 56.140 54.840 0.051 0.000 0.816 202 L CB 0.013 42.102 42.059 0.049 0.000 0.952 202 L HN 0.389 nan 8.230 nan 0.000 0.455 203 T N -5.002 109.589 114.554 0.062 0.000 3.046 203 T HA 0.018 4.372 4.350 0.006 0.000 0.242 203 T C 1.097 175.823 174.700 0.043 0.000 1.018 203 T CA 0.418 62.553 62.100 0.058 0.000 1.131 203 T CB -0.103 68.804 68.868 0.065 0.000 0.904 203 T HN 0.171 nan 8.240 nan 0.000 0.459 204 N N 1.592 120.326 118.700 0.056 0.000 2.738 204 N HA -0.147 4.597 4.740 0.006 0.000 0.249 204 N C -0.294 175.168 175.510 -0.080 0.000 1.047 204 N CA 0.908 54.010 53.050 0.086 0.000 0.707 204 N CB -2.054 36.500 38.487 0.113 0.000 0.937 204 N HN 0.962 nan 8.380 nan 0.000 0.545 205 I N -4.694 115.743 120.570 -0.222 0.000 3.174 205 I HA 0.775 4.949 4.170 0.006 0.000 0.313 205 I C -2.483 173.360 176.117 -0.456 0.000 1.155 205 I CA -2.644 58.405 61.300 -0.419 0.000 0.977 205 I CB 2.199 40.127 38.000 -0.121 0.000 1.248 205 I HN -0.261 nan 8.210 nan 0.000 0.453 206 P HA 0.229 nan 4.420 nan 0.000 0.265 206 P C -1.075 176.199 177.300 -0.044 0.000 1.193 206 P CA 0.336 63.338 63.100 -0.163 0.000 0.765 206 P CB 0.409 32.041 31.700 -0.114 0.000 0.823 207 L N 2.785 123.982 121.223 -0.042 0.000 2.334 207 L HA 0.564 4.908 4.340 0.006 0.000 0.273 207 L C -0.213 176.621 176.870 -0.059 0.000 1.013 207 L CA -1.176 53.661 54.840 -0.005 0.000 0.816 207 L CB 1.957 44.029 42.059 0.023 0.000 1.278 207 L HN 0.050 nan 8.230 nan 0.000 0.431 208 V N 2.846 122.745 119.914 -0.025 0.000 2.581 208 V HA 0.429 4.553 4.120 0.006 0.000 0.303 208 V C -0.556 175.530 176.094 -0.015 0.000 1.041 208 V CA -0.638 61.604 62.300 -0.097 0.000 0.907 208 V CB 2.265 34.022 31.823 -0.111 0.000 0.994 208 V HN 0.425 nan 8.190 nan 0.000 0.442 209 L N 4.521 125.697 121.223 -0.077 0.000 2.319 209 L HA 0.538 4.881 4.340 0.006 0.000 0.281 209 L C -0.094 176.761 176.870 -0.025 0.000 1.005 209 L CA 0.122 54.971 54.840 0.014 0.000 0.828 209 L CB 0.734 42.809 42.059 0.028 0.000 1.227 209 L HN 0.647 nan 8.230 nan 0.000 0.415 210 H N 3.391 122.499 119.070 0.064 0.000 2.508 210 H HA 0.344 4.904 4.556 0.006 0.000 0.358 210 H C 0.574 176.000 175.328 0.162 0.000 1.212 210 H CA 0.228 56.366 56.048 0.150 0.000 1.356 210 H CB 1.345 31.288 29.762 0.302 0.000 1.525 210 H HN 0.864 nan 8.280 nan 0.000 0.578 211 G N 0.614 109.639 108.800 0.375 0.000 2.372 211 G HA2 -0.202 3.762 3.960 0.006 0.000 0.297 211 G HA3 -0.202 3.762 3.960 0.006 0.000 0.297 211 G C 0.554 175.515 174.900 0.103 0.000 1.005 211 G CA 0.501 45.752 45.100 0.251 0.000 1.173 211 G HN 0.781 nan 8.290 nan 0.000 0.511 212 A N -0.097 122.767 122.820 0.073 0.000 2.503 212 A HA 0.714 5.038 4.320 0.006 0.000 0.263 212 A C 1.352 178.980 177.584 0.074 0.000 1.258 212 A CA 0.915 52.996 52.037 0.073 0.000 0.936 212 A CB 0.339 19.366 19.000 0.045 0.000 1.070 212 A HN 0.790 nan 8.150 nan 0.000 0.522 213 S N -0.354 115.376 115.700 0.051 0.000 2.573 213 S HA 0.370 4.844 4.470 0.006 0.000 0.277 213 S C 1.355 175.984 174.600 0.048 0.000 1.346 213 S CA 0.371 58.601 58.200 0.051 0.000 1.034 213 S CB 1.324 64.530 63.200 0.009 0.000 0.879 213 S HN 0.712 nan 8.310 nan 0.000 0.528 214 A N 2.257 125.110 122.820 0.056 0.000 2.167 214 A HA 0.357 4.681 4.320 0.006 0.000 0.208 214 A C 0.491 178.008 177.584 -0.112 0.000 1.198 214 A CA -0.215 51.805 52.037 -0.029 0.000 0.863 214 A CB -0.112 18.880 19.000 -0.014 0.000 0.904 214 A HN 0.741 nan 8.150 nan 0.000 0.484 215 I N -0.638 119.899 120.570 -0.056 0.000 7.004 215 I HA -0.128 4.046 4.170 0.006 0.000 0.126 215 I C -2.581 173.480 176.117 -0.092 0.000 1.826 215 I CA -0.231 61.023 61.300 -0.076 0.000 2.066 215 I CB -3.012 34.920 38.000 -0.113 0.000 3.565 215 I HN 0.130 nan 8.210 nan 0.000 0.178 216 P HA 0.042 nan 4.420 nan 0.000 0.267 216 P C 1.206 178.510 177.300 0.007 0.000 1.201 216 P CA 0.021 63.118 63.100 -0.005 0.000 0.775 216 P CB 0.782 32.632 31.700 0.249 0.000 0.854 217 D N 1.287 121.693 120.400 0.010 0.000 2.123 217 D HA -0.178 4.466 4.640 0.006 0.000 0.196 217 D C 1.543 177.873 176.300 0.050 0.000 0.992 217 D CA 1.445 55.459 54.000 0.024 0.000 0.833 217 D CB -0.381 40.437 40.800 0.031 0.000 0.954 217 D HN 0.509 nan 8.370 nan 0.000 0.455 218 N N 0.871 119.616 118.700 0.074 0.000 2.188 218 N HA -0.126 4.618 4.740 0.006 0.000 0.184 218 N C 1.941 177.495 175.510 0.073 0.000 1.018 218 N CA 0.937 54.030 53.050 0.071 0.000 0.858 218 N CB -0.838 37.694 38.487 0.076 0.000 0.989 218 N HN 0.120 nan 8.380 nan 0.000 0.426 219 V N 1.299 121.259 119.914 0.078 0.000 2.358 219 V HA -0.114 4.010 4.120 0.006 0.000 0.246 219 V C 2.877 179.023 176.094 0.086 0.000 1.047 219 V CA 1.666 64.014 62.300 0.080 0.000 1.035 219 V CB -0.714 31.149 31.823 0.068 0.000 0.658 219 V HN 0.363 nan 8.190 nan 0.000 0.452 220 R N 0.490 121.024 120.500 0.057 0.000 2.081 220 R HA -0.210 4.134 4.340 0.006 0.000 0.235 220 R C 2.412 178.779 176.300 0.112 0.000 1.131 220 R CA 2.051 58.189 56.100 0.065 0.000 0.960 220 R CB -0.257 30.057 30.300 0.024 0.000 0.856 220 R HN 0.478 nan 8.270 nan 0.000 0.436 221 K N -0.006 120.444 120.400 0.083 0.000 2.009 221 K HA -0.108 4.216 4.320 0.006 0.000 0.210 221 K C 2.016 178.667 176.600 0.086 0.000 1.049 221 K CA 2.030 58.362 56.287 0.075 0.000 0.929 221 K CB -0.070 32.463 32.500 0.055 0.000 0.714 221 K HN 0.111 nan 8.250 nan 0.000 0.440 222 S N -0.088 115.667 115.700 0.093 0.000 2.383 222 S HA -0.176 4.298 4.470 0.006 0.000 0.229 222 S C 1.637 176.301 174.600 0.106 0.000 1.030 222 S CA 1.299 59.550 58.200 0.084 0.000 1.002 222 S CB -0.448 62.801 63.200 0.083 0.000 0.829 222 S HN 0.410 nan 8.310 nan 0.000 0.467 223 Y N 2.018 122.337 120.300 0.031 0.000 2.200 223 Y HA -0.015 4.539 4.550 0.006 0.000 0.290 223 Y C 1.884 177.806 175.900 0.036 0.000 1.137 223 Y CA 1.218 59.340 58.100 0.038 0.000 1.163 223 Y CB -0.243 38.239 38.460 0.037 0.000 0.988 223 Y HN 0.145 nan 8.280 nan 0.000 0.518 224 L N -0.557 120.761 121.223 0.160 0.000 2.109 224 L HA -0.177 4.167 4.340 0.006 0.000 0.207 224 L C 1.850 178.727 176.870 0.011 0.000 1.086 224 L CA 1.193 56.084 54.840 0.085 0.000 0.760 224 L CB -0.576 41.547 42.059 0.107 0.000 0.910 224 L HN 0.145 nan 8.230 nan 0.000 0.437 225 D N 0.900 121.308 120.400 0.014 0.000 2.144 225 D HA -0.142 4.502 4.640 0.006 0.000 0.199 225 D C 1.954 178.234 176.300 -0.033 0.000 0.984 225 D CA 1.443 55.441 54.000 -0.003 0.000 0.834 225 D CB -0.003 40.801 40.800 0.007 0.000 0.955 225 D HN 0.275 nan 8.370 nan 0.000 0.465 226 A N -0.387 122.391 122.820 -0.071 0.000 2.291 226 A HA 0.438 4.762 4.320 0.006 0.000 0.220 226 A C 1.598 179.106 177.584 -0.127 0.000 1.262 226 A CA 0.837 52.815 52.037 -0.098 0.000 0.867 226 A CB -0.537 18.390 19.000 -0.122 0.000 0.888 226 A HN 0.240 nan 8.150 nan 0.000 0.487 227 G N -1.757 106.980 108.800 -0.105 0.000 2.136 227 G HA2 -0.044 3.920 3.960 0.006 0.000 0.242 227 G HA3 -0.044 3.920 3.960 0.006 0.000 0.242 227 G C 0.627 175.452 174.900 -0.126 0.000 0.989 227 G CA 0.233 45.285 45.100 -0.082 0.000 0.682 227 G HN 1.376 nan 8.290 nan 0.000 0.522 228 G N -0.711 107.932 108.800 -0.260 0.000 2.507 228 G HA2 0.497 4.461 3.960 0.006 0.000 0.271 228 G HA3 0.497 4.461 3.960 0.006 0.000 0.271 228 G C -0.716 174.236 174.900 0.086 0.000 1.189 228 G CA 0.292 45.177 45.100 -0.358 0.000 0.859 228 G HN 0.311 nan 8.290 nan 0.000 0.542 229 D N 0.754 121.333 120.400 0.298 0.000 2.461 229 D HA 0.289 4.933 4.640 0.006 0.000 0.240 229 D C 0.335 176.825 176.300 0.317 0.000 1.094 229 D CA -0.429 53.728 54.000 0.262 0.000 0.868 229 D CB 0.780 41.684 40.800 0.174 0.000 1.062 229 D HN 0.119 nan 8.370 nan 0.000 0.530 230 L N 3.315 124.693 121.223 0.258 0.000 3.141 230 L HA 0.252 4.596 4.340 0.006 0.000 0.267 230 L C 0.491 177.479 176.870 0.196 0.000 1.281 230 L CA -0.378 54.563 54.840 0.168 0.000 1.037 230 L CB 0.190 42.272 42.059 0.039 0.000 1.407 230 L HN 0.125 nan 8.230 nan 0.000 0.566 231 K N 0.832 121.349 120.400 0.196 0.000 2.430 231 K HA 0.181 4.505 4.320 0.006 0.000 0.280 231 K C 1.164 177.880 176.600 0.194 0.000 1.063 231 K CA 0.858 57.236 56.287 0.151 0.000 1.071 231 K CB 0.380 32.939 32.500 0.098 0.000 0.899 231 K HN 0.384 nan 8.250 nan 0.000 0.473 232 G N 2.017 110.917 108.800 0.167 0.000 2.176 232 G HA2 -0.309 3.655 3.960 0.006 0.000 0.253 232 G HA3 -0.309 3.655 3.960 0.006 0.000 0.253 232 G C 0.140 175.238 174.900 0.329 0.000 0.979 232 G CA 0.323 45.529 45.100 0.176 0.000 0.641 232 G HN 0.690 nan 8.290 nan 0.000 0.530 233 S N -0.567 115.329 115.700 0.326 0.000 2.572 233 S HA 0.600 5.074 4.470 0.006 0.000 0.279 233 S C -0.100 174.527 174.600 0.044 0.000 1.341 233 S CA 0.660 58.927 58.200 0.111 0.000 1.043 233 S CB 2.084 65.157 63.200 -0.211 0.000 0.887 233 S HN 0.814 nan 8.310 nan 0.000 0.516 234 K N 1.170 121.568 120.400 -0.003 0.000 2.616 234 K HA 0.473 4.797 4.320 0.006 0.000 0.255 234 K C -0.116 176.505 176.600 0.036 0.000 0.995 234 K CA -0.387 55.927 56.287 0.046 0.000 0.860 234 K CB 1.076 33.665 32.500 0.149 0.000 1.264 234 K HN 0.903 nan 8.250 nan 0.000 0.451 235 G N 1.134 109.941 108.800 0.012 0.000 2.753 235 G HA2 0.432 4.396 3.960 0.006 0.000 0.285 235 G HA3 0.432 4.396 3.960 0.006 0.000 0.285 235 G C -0.863 174.136 174.900 0.165 0.000 1.344 235 G CA -0.629 44.489 45.100 0.030 0.000 1.050 235 G HN 0.322 nan 8.290 nan 0.000 0.532 236 V N 2.548 122.557 119.914 0.158 0.000 2.427 236 V HA 0.183 4.307 4.120 0.006 0.000 0.268 236 V C -1.775 174.316 176.094 -0.005 0.000 1.046 236 V CA -0.952 61.438 62.300 0.149 0.000 0.970 236 V CB 0.907 32.865 31.823 0.225 0.000 1.001 236 V HN 0.443 nan 8.190 nan 0.000 0.476 237 P HA 0.031 nan 4.420 nan 0.000 0.266 237 P C 0.591 177.944 177.300 0.088 0.000 1.193 237 P CA -0.006 63.004 63.100 -0.151 0.000 0.770 237 P CB 0.335 31.942 31.700 -0.154 0.000 0.836 238 F N 0.810 120.827 119.950 0.111 0.000 2.192 238 F HA -0.188 4.343 4.527 0.006 0.000 0.301 238 F C 2.020 177.905 175.800 0.143 0.000 1.079 238 F CA 1.439 59.507 58.000 0.112 0.000 1.303 238 F CB -1.424 37.622 39.000 0.075 0.000 1.024 238 F HN 0.444 nan 8.300 nan 0.000 0.494 239 E N -0.514 119.898 120.200 0.353 0.000 2.058 239 E HA -0.231 4.123 4.350 0.006 0.000 0.194 239 E C 2.201 178.954 176.600 0.256 0.000 0.997 239 E CA 1.755 58.315 56.400 0.267 0.000 0.801 239 E CB -0.715 29.152 29.700 0.278 0.000 0.746 239 E HN 0.375 nan 8.360 nan 0.000 0.450 240 F N 0.980 121.003 119.950 0.122 0.000 2.186 240 F HA -0.099 4.432 4.527 0.006 0.000 0.299 240 F C 2.217 178.152 175.800 0.224 0.000 1.090 240 F CA 0.481 58.614 58.000 0.222 0.000 1.307 240 F CB -0.105 39.062 39.000 0.279 0.000 1.019 240 F HN -0.060 nan 8.300 nan 0.000 0.489 241 L N -0.319 121.134 121.223 0.383 0.000 2.079 241 L HA -0.262 4.082 4.340 0.006 0.000 0.210 241 L C 2.371 179.344 176.870 0.172 0.000 1.081 241 L CA 1.423 56.425 54.840 0.271 0.000 0.752 241 L CB -0.680 41.540 42.059 0.268 0.000 0.896 241 L HN 0.249 nan 8.230 nan 0.000 0.433 242 Q N -0.740 119.138 119.800 0.131 0.000 2.123 242 Q HA -0.151 4.193 4.340 0.006 0.000 0.199 242 Q C 2.109 178.090 176.000 -0.031 0.000 0.966 242 Q CA 0.754 56.585 55.803 0.046 0.000 0.845 242 Q CB 0.049 28.806 28.738 0.033 0.000 0.907 242 Q HN 0.400 nan 8.270 nan 0.000 0.439 243 E N 0.431 120.559 120.200 -0.120 0.000 2.153 243 E HA -0.108 4.246 4.350 0.006 0.000 0.194 243 E C 2.062 178.535 176.600 -0.211 0.000 0.988 243 E CA 0.843 57.019 56.400 -0.373 0.000 0.811 243 E CB 0.058 29.187 29.700 -0.951 0.000 0.746 243 E HN 0.189 nan 8.360 nan 0.000 0.466 244 S N 0.409 116.160 115.700 0.085 0.000 2.356 244 S HA -0.108 4.366 4.470 0.006 0.000 0.223 244 S C 2.268 176.929 174.600 0.101 0.000 1.032 244 S CA 1.026 59.365 58.200 0.232 0.000 1.005 244 S CB -0.213 63.155 63.200 0.280 0.000 0.867 244 S HN 0.060 nan 8.310 nan 0.000 0.449 245 V N 2.280 122.229 119.914 0.059 0.000 2.295 245 V HA -0.206 3.918 4.120 0.006 0.000 0.246 245 V C 2.224 178.326 176.094 0.014 0.000 1.049 245 V CA 1.661 63.980 62.300 0.031 0.000 1.024 245 V CB -0.619 31.225 31.823 0.035 0.000 0.648 245 V HN 0.445 nan 8.190 nan 0.000 0.447 246 K N 0.402 120.795 120.400 -0.012 0.000 2.152 246 K HA -0.124 4.200 4.320 0.006 0.000 0.206 246 K C 2.137 178.726 176.600 -0.018 0.000 1.048 246 K CA 1.452 57.720 56.287 -0.031 0.000 0.933 246 K CB -0.569 31.886 32.500 -0.075 0.000 0.721 246 K HN 0.572 nan 8.250 nan 0.000 0.447 247 G N -0.161 108.640 108.800 0.001 0.000 2.534 247 G HA2 0.012 3.976 3.960 0.006 0.000 0.217 247 G HA3 0.012 3.976 3.960 0.006 0.000 0.217 247 G C 0.898 175.836 174.900 0.064 0.000 1.128 247 G CA 0.751 45.879 45.100 0.048 0.000 0.784 247 G HN 0.457 nan 8.290 nan 0.000 0.542 248 G N -0.749 108.084 108.800 0.054 0.000 2.370 248 G HA2 -0.151 3.812 3.960 0.006 0.000 0.174 248 G HA3 -0.151 3.812 3.960 0.006 0.000 0.174 248 G C 0.118 175.047 174.900 0.048 0.000 1.002 248 G CA -0.358 44.779 45.100 0.062 0.000 0.730 248 G HN 0.172 nan 8.290 nan 0.000 0.497 249 I N 1.805 122.397 120.570 0.037 0.000 2.533 249 I HA 0.223 4.397 4.170 0.006 0.000 0.284 249 I C 0.953 177.039 176.117 -0.052 0.000 1.109 249 I CA 0.423 61.724 61.300 0.002 0.000 1.412 249 I CB 0.540 38.556 38.000 0.028 0.000 1.396 249 I HN 0.228 nan 8.210 nan 0.000 0.543 250 N N 4.234 122.866 118.700 -0.114 0.000 2.317 250 N HA 0.075 4.819 4.740 0.006 0.000 0.199 250 N C 0.221 175.559 175.510 -0.286 0.000 1.145 250 N CA -0.092 52.842 53.050 -0.194 0.000 0.882 250 N CB 0.760 39.130 38.487 -0.196 0.000 1.113 250 N HN 0.457 nan 8.380 nan 0.000 0.486 251 K N 1.770 121.973 120.400 -0.329 0.000 2.450 251 K HA 0.409 4.733 4.320 0.006 0.000 0.257 251 K C -1.590 174.785 176.600 -0.375 0.000 0.953 251 K CA -0.381 55.617 56.287 -0.482 0.000 0.844 251 K CB 1.437 33.504 32.500 -0.721 0.000 1.103 251 K HN -0.245 nan 8.250 nan 0.000 0.429 252 V N 4.481 124.177 119.914 -0.364 0.000 2.304 252 V HA 0.203 4.327 4.120 0.006 0.000 0.278 252 V C -0.666 175.219 176.094 -0.347 0.000 1.018 252 V CA -1.165 60.970 62.300 -0.275 0.000 0.814 252 V CB 0.934 32.654 31.823 -0.171 0.000 1.021 252 V HN 0.748 nan 8.190 nan 0.000 0.440 253 N N 3.179 121.685 118.700 -0.322 0.000 2.452 253 N HA 0.310 5.054 4.740 0.006 0.000 0.266 253 N C -0.003 175.403 175.510 -0.174 0.000 1.209 253 N CA 0.286 53.160 53.050 -0.294 0.000 0.929 253 N CB 0.797 39.085 38.487 -0.331 0.000 1.063 253 N HN 0.663 nan 8.380 nan 0.000 0.472 254 T N 0.655 115.113 114.554 -0.160 0.000 2.881 254 T HA 0.287 4.641 4.350 0.006 0.000 0.291 254 T C 0.298 175.039 174.700 0.068 0.000 0.990 254 T CA -0.538 61.556 62.100 -0.012 0.000 0.976 254 T CB 2.134 71.048 68.868 0.078 0.000 0.970 254 T HN 0.413 nan 8.240 nan 0.000 0.438 255 D N 1.386 121.812 120.400 0.043 0.000 2.690 255 D HA 0.046 4.690 4.640 0.006 0.000 0.235 255 D C 1.972 178.279 176.300 0.011 0.000 1.327 255 D CA 0.406 54.424 54.000 0.031 0.000 1.264 255 D CB 0.095 40.879 40.800 -0.026 0.000 1.574 255 D HN 0.410 nan 8.370 nan 0.000 0.421 256 T N 1.028 115.571 114.554 -0.018 0.000 2.699 256 T HA -0.142 4.212 4.350 0.006 0.000 0.268 256 T C 1.018 175.697 174.700 -0.035 0.000 1.036 256 T CA 1.790 63.860 62.100 -0.051 0.000 1.147 256 T CB -0.395 68.419 68.868 -0.090 0.000 0.862 256 T HN 0.145 nan 8.240 nan 0.000 0.446 257 D N 0.783 121.187 120.400 0.006 0.000 2.123 257 D HA -0.054 4.590 4.640 0.006 0.000 0.196 257 D C 2.020 178.356 176.300 0.060 0.000 0.992 257 D CA 0.737 54.758 54.000 0.035 0.000 0.833 257 D CB -0.413 40.439 40.800 0.088 0.000 0.954 257 D HN 0.185 nan 8.370 nan 0.000 0.455 258 L N 0.709 121.980 121.223 0.079 0.000 2.046 258 L HA -0.100 4.244 4.340 0.006 0.000 0.208 258 L C 2.416 179.347 176.870 0.102 0.000 1.077 258 L CA 1.450 56.345 54.840 0.091 0.000 0.747 258 L CB -0.547 41.565 42.059 0.088 0.000 0.896 258 L HN -0.024 nan 8.230 nan 0.000 0.432 259 R N -0.504 120.025 120.500 0.048 0.000 2.070 259 R HA -0.130 4.214 4.340 0.006 0.000 0.233 259 R C 2.309 178.679 176.300 0.118 0.000 1.137 259 R CA 1.593 57.722 56.100 0.048 0.000 0.945 259 R CB -0.605 29.684 30.300 -0.017 0.000 0.845 259 R HN 0.284 nan 8.270 nan 0.000 0.430 260 I N 0.863 121.449 120.570 0.026 0.000 2.127 260 I HA -0.290 3.883 4.170 0.006 0.000 0.241 260 I C 2.680 178.894 176.117 0.161 0.000 1.075 260 I CA 1.440 62.726 61.300 -0.022 0.000 1.334 260 I CB -0.564 37.311 38.000 -0.208 0.000 1.040 260 I HN 0.233 nan 8.210 nan 0.000 0.405 261 A N 0.355 123.260 122.820 0.141 0.000 1.978 261 A HA -0.253 4.071 4.320 0.006 0.000 0.220 261 A C 2.240 179.942 177.584 0.197 0.000 1.170 261 A CA 1.507 53.638 52.037 0.158 0.000 0.636 261 A CB -0.913 18.159 19.000 0.120 0.000 0.810 261 A HN 0.462 nan 8.150 nan 0.000 0.448 262 F N 0.371 120.381 119.950 0.099 0.000 2.098 262 F HA -0.075 4.455 4.527 0.005 0.000 0.294 262 F C 1.940 177.838 175.800 0.164 0.000 1.107 262 F CA 1.409 59.477 58.000 0.113 0.000 1.234 262 F CB 0.047 39.093 39.000 0.078 0.000 1.002 262 F HN 0.107 nan 8.300 nan 0.000 0.472 263 I N 0.693 121.538 120.570 0.460 0.000 2.614 263 I HA -0.187 3.987 4.170 0.006 0.000 0.258 263 I C 2.637 178.908 176.117 0.258 0.000 1.189 263 I CA 1.222 62.755 61.300 0.388 0.000 1.462 263 I CB -2.140 36.109 38.000 0.414 0.000 1.092 263 I HN 0.227 nan 8.210 nan 0.000 0.442 264 A N 0.758 123.744 122.820 0.277 0.000 1.902 264 A HA -0.171 4.153 4.320 0.006 0.000 0.217 264 A C 2.167 179.785 177.584 0.056 0.000 1.181 264 A CA 1.384 53.522 52.037 0.168 0.000 0.623 264 A CB -0.302 18.836 19.000 0.231 0.000 0.818 264 A HN 0.346 nan 8.150 nan 0.000 0.443 265 E N -0.213 120.008 120.200 0.034 0.000 2.112 265 E HA -0.052 4.302 4.350 0.006 0.000 0.190 265 E C 2.207 178.816 176.600 0.014 0.000 0.979 265 E CA 1.045 57.434 56.400 -0.019 0.000 0.814 265 E CB -0.643 29.007 29.700 -0.084 0.000 0.762 265 E HN 0.394 nan 8.360 nan 0.000 0.460 266 V N 1.716 121.678 119.914 0.079 0.000 2.295 266 V HA -0.253 3.871 4.120 0.006 0.000 0.246 266 V C 2.418 178.638 176.094 0.210 0.000 1.049 266 V CA 1.839 64.275 62.300 0.228 0.000 1.024 266 V CB -0.456 31.548 31.823 0.303 0.000 0.648 266 V HN 0.186 nan 8.190 nan 0.000 0.447 267 R N -0.042 120.524 120.500 0.109 0.000 2.096 267 R HA -0.189 4.155 4.340 0.006 0.000 0.235 267 R C 2.426 178.742 176.300 0.027 0.000 1.127 267 R CA 1.661 57.789 56.100 0.046 0.000 0.968 267 R CB -0.368 29.891 30.300 -0.069 0.000 0.861 267 R HN 0.487 nan 8.270 nan 0.000 0.440 268 K N 0.904 121.305 120.400 0.001 0.000 1.991 268 K HA -0.142 4.182 4.320 0.006 0.000 0.212 268 K C 1.981 178.558 176.600 -0.039 0.000 1.049 268 K CA 1.643 57.915 56.287 -0.025 0.000 0.932 268 K CB -0.083 32.396 32.500 -0.036 0.000 0.717 268 K HN -0.024 nan 8.250 nan 0.000 0.441 269 V N 1.486 121.357 119.914 -0.071 0.000 2.380 269 V HA -0.287 3.837 4.120 0.006 0.000 0.251 269 V C 2.456 178.472 176.094 -0.129 0.000 1.063 269 V CA 2.066 64.234 62.300 -0.220 0.000 1.055 269 V CB -0.838 30.670 31.823 -0.525 0.000 0.657 269 V HN 0.535 nan 8.190 nan 0.000 0.455 270 A N 0.232 123.129 122.820 0.127 0.000 1.972 270 A HA -0.189 4.135 4.320 0.006 0.000 0.219 270 A C 2.055 179.691 177.584 0.087 0.000 1.169 270 A CA 1.914 54.090 52.037 0.231 0.000 0.635 270 A CB -0.495 18.661 19.000 0.260 0.000 0.810 270 A HN 0.624 nan 8.150 nan 0.000 0.446 271 N N -0.001 118.719 118.700 0.034 0.000 2.220 271 N HA -0.075 4.669 4.740 0.006 0.000 0.182 271 N C 1.592 177.095 175.510 -0.011 0.000 1.023 271 N CA 1.246 54.301 53.050 0.009 0.000 0.856 271 N CB -0.431 38.053 38.487 -0.005 0.000 0.997 271 N HN 0.513 nan 8.380 nan 0.000 0.429 272 E N 0.549 120.727 120.200 -0.037 0.000 2.038 272 E HA -0.129 4.224 4.350 0.006 0.000 0.195 272 E C -0.116 176.452 176.600 -0.053 0.000 1.000 272 E CA 1.043 57.411 56.400 -0.053 0.000 0.803 272 E CB -0.145 29.507 29.700 -0.080 0.000 0.750 272 E HN 0.234 nan 8.360 nan 0.000 0.448 273 D N -0.345 120.012 120.400 -0.070 0.000 2.469 273 D HA 0.136 4.779 4.640 0.006 0.000 0.251 273 D C -0.033 176.257 176.300 -0.018 0.000 1.173 273 D CA -0.243 53.719 54.000 -0.064 0.000 0.882 273 D CB 0.926 41.654 40.800 -0.120 0.000 1.129 273 D HN -0.195 nan 8.370 nan 0.000 0.549 274 K N 0.811 121.222 120.400 0.018 0.000 2.444 274 K HA 0.029 4.353 4.320 0.006 0.000 0.193 274 K C 1.174 177.831 176.600 0.096 0.000 1.024 274 K CA 0.215 56.541 56.287 0.065 0.000 1.077 274 K CB 0.366 32.898 32.500 0.054 0.000 0.833 274 K HN 0.284 nan 8.250 nan 0.000 0.517 275 S N -0.261 115.477 115.700 0.062 0.000 2.557 275 S HA 0.041 4.515 4.470 0.006 0.000 0.223 275 S C 0.471 175.080 174.600 0.014 0.000 0.969 275 S CA -0.449 57.808 58.200 0.095 0.000 0.927 275 S CB 0.154 63.384 63.200 0.050 0.000 0.806 275 S HN 0.057 nan 8.310 nan 0.000 0.489 276 Q N 1.627 121.424 119.800 -0.006 0.000 2.314 276 Q HA 0.463 4.806 4.340 0.006 0.000 0.257 276 Q C -0.412 175.708 176.000 0.200 0.000 0.975 276 Q CA -0.459 55.273 55.803 -0.119 0.000 0.933 276 Q CB 0.263 28.855 28.738 -0.243 0.000 1.195 276 Q HN 0.570 nan 8.270 nan 0.000 0.426 277 F N 0.211 120.287 119.950 0.210 0.000 2.817 277 F HA 0.434 4.962 4.527 0.002 0.000 0.319 277 F C -0.277 175.626 175.800 0.170 0.000 1.136 277 F CA -1.146 56.983 58.000 0.215 0.000 1.177 277 F CB 0.221 39.274 39.000 0.088 0.000 1.088 277 F HN 0.339 nan 8.300 nan 0.000 0.520 278 D N 1.866 122.326 120.400 0.100 0.000 2.365 278 D HA 0.180 4.823 4.640 0.006 0.000 0.237 278 D C 1.085 177.482 176.300 0.161 0.000 1.190 278 D CA -0.024 54.029 54.000 0.087 0.000 0.867 278 D CB 1.053 41.816 40.800 -0.062 0.000 1.050 278 D HN 0.132 nan 8.370 nan 0.000 0.491 279 L N 4.096 125.386 121.223 0.113 0.000 2.043 279 L HA -0.175 4.169 4.340 0.006 0.000 0.212 279 L C 2.403 179.203 176.870 -0.116 0.000 1.075 279 L CA 1.568 56.361 54.840 -0.080 0.000 0.752 279 L CB -0.445 41.654 42.059 0.068 0.000 0.891 279 L HN 0.427 nan 8.230 nan 0.000 0.432 280 R N -0.657 119.877 120.500 0.058 0.000 2.152 280 R HA -0.112 4.232 4.340 0.006 0.000 0.232 280 R C 1.937 178.245 176.300 0.013 0.000 1.117 280 R CA 0.726 56.884 56.100 0.096 0.000 0.981 280 R CB -0.190 30.168 30.300 0.098 0.000 0.870 280 R HN 0.285 nan 8.270 nan 0.000 0.451 281 K N -0.443 119.917 120.400 -0.067 0.000 2.366 281 K HA -0.017 4.306 4.320 0.006 0.000 0.198 281 K C 1.503 177.916 176.600 -0.310 0.000 1.044 281 K CA 0.949 57.122 56.287 -0.191 0.000 0.973 281 K CB 0.108 32.442 32.500 -0.277 0.000 0.767 281 K HN 0.177 nan 8.250 nan 0.000 0.475 282 F N -0.550 119.218 119.950 -0.302 0.000 2.317 282 F HA 0.024 4.553 4.527 0.004 0.000 0.293 282 F C 1.570 177.229 175.800 -0.235 0.000 1.085 282 F CA 0.657 58.437 58.000 -0.367 0.000 1.390 282 F CB -0.016 38.594 39.000 -0.650 0.000 1.077 282 F HN -0.133 nan 8.300 nan 0.000 0.517 283 F N -1.194 118.850 119.950 0.157 0.000 2.746 283 F HA 0.135 4.666 4.527 0.006 0.000 0.297 283 F C 2.248 178.042 175.800 -0.011 0.000 1.113 283 F CA -0.098 57.933 58.000 0.051 0.000 1.367 283 F CB -1.317 37.834 39.000 0.252 0.000 1.111 283 F HN -0.210 nan 8.300 nan 0.000 0.590 284 S N 1.067 116.851 115.700 0.140 0.000 2.355 284 S HA -0.069 4.405 4.470 0.006 0.000 0.222 284 S C -0.357 174.247 174.600 0.006 0.000 1.031 284 S CA 1.319 59.564 58.200 0.076 0.000 0.993 284 S CB -1.057 62.169 63.200 0.043 0.000 0.859 284 S HN 0.197 nan 8.310 nan 0.000 0.453 285 P HA 0.090 nan 4.420 nan 0.000 0.219 285 P C 1.281 178.515 177.300 -0.111 0.000 1.150 285 P CA 1.083 64.143 63.100 -0.068 0.000 0.814 285 P CB -0.096 31.553 31.700 -0.086 0.000 0.787 286 A N -0.026 122.663 122.820 -0.219 0.000 1.877 286 A HA -0.251 4.073 4.320 0.006 0.000 0.216 286 A C 2.271 179.680 177.584 -0.292 0.000 1.186 286 A CA 1.531 53.251 52.037 -0.527 0.000 0.620 286 A CB -1.314 16.835 19.000 -1.419 0.000 0.822 286 A HN 0.167 nan 8.150 nan 0.000 0.443 287 Q N -1.127 118.619 119.800 -0.091 0.000 2.084 287 Q HA -0.182 4.161 4.340 0.006 0.000 0.202 287 Q C 2.124 178.144 176.000 0.033 0.000 0.978 287 Q CA 1.503 57.354 55.803 0.080 0.000 0.844 287 Q CB -0.373 28.423 28.738 0.097 0.000 0.898 287 Q HN 0.589 nan 8.270 nan 0.000 0.426 288 L N 0.729 121.954 121.223 0.002 0.000 2.017 288 L HA -0.139 4.205 4.340 0.006 0.000 0.208 288 L C 2.168 179.036 176.870 -0.003 0.000 1.073 288 L CA 2.207 57.046 54.840 -0.002 0.000 0.745 288 L CB -0.800 41.255 42.059 -0.008 0.000 0.894 288 L HN 0.120 nan 8.230 nan 0.000 0.432 289 A N -0.857 121.959 122.820 -0.006 0.000 1.969 289 A HA -0.164 4.159 4.320 0.006 0.000 0.218 289 A C 2.354 179.959 177.584 0.035 0.000 1.169 289 A CA 1.853 53.897 52.037 0.012 0.000 0.635 289 A CB -0.859 18.146 19.000 0.009 0.000 0.810 289 A HN 0.545 nan 8.150 nan 0.000 0.445 290 L N -0.834 120.425 121.223 0.060 0.000 2.131 290 L HA -0.084 4.260 4.340 0.006 0.000 0.206 290 L C 2.497 179.361 176.870 -0.009 0.000 1.087 290 L CA 1.805 56.693 54.840 0.079 0.000 0.767 290 L CB -0.249 41.927 42.059 0.196 0.000 0.917 290 L HN 0.448 nan 8.230 nan 0.000 0.441 291 K N -0.208 120.178 120.400 -0.022 0.000 2.057 291 K HA -0.200 4.124 4.320 0.006 0.000 0.207 291 K C 1.785 178.337 176.600 -0.080 0.000 1.049 291 K CA 1.674 57.916 56.287 -0.075 0.000 0.931 291 K CB -0.009 32.460 32.500 -0.051 0.000 0.714 291 K HN 0.359 nan 8.250 nan 0.000 0.440 292 N N 0.590 119.266 118.700 -0.040 0.000 2.120 292 N HA -0.136 4.608 4.740 0.006 0.000 0.188 292 N C 1.837 177.329 175.510 -0.030 0.000 1.024 292 N CA 1.090 54.121 53.050 -0.032 0.000 0.852 292 N CB -0.372 38.109 38.487 -0.010 0.000 1.003 292 N HN 0.006 nan 8.380 nan 0.000 0.424 293 V N 0.899 120.805 119.914 -0.014 0.000 2.332 293 V HA -0.173 3.951 4.120 0.006 0.000 0.248 293 V C 2.408 178.485 176.094 -0.028 0.000 1.055 293 V CA 1.184 63.491 62.300 0.011 0.000 1.038 293 V CB -0.441 31.409 31.823 0.045 0.000 0.651 293 V HN 0.066 nan 8.190 nan 0.000 0.450 294 V N -0.357 119.473 119.914 -0.139 0.000 2.307 294 V HA -0.261 3.863 4.120 0.006 0.000 0.245 294 V C 2.397 178.385 176.094 -0.178 0.000 1.045 294 V CA 2.004 64.112 62.300 -0.322 0.000 1.024 294 V CB -0.733 30.703 31.823 -0.646 0.000 0.651 294 V HN 0.532 nan 8.190 nan 0.000 0.449 295 K N -0.228 120.089 120.400 -0.138 0.000 2.032 295 K HA -0.197 4.127 4.320 0.006 0.000 0.209 295 K C 2.218 178.782 176.600 -0.060 0.000 1.048 295 K CA 1.571 57.804 56.287 -0.091 0.000 0.927 295 K CB -0.224 32.230 32.500 -0.076 0.000 0.712 295 K HN 0.415 nan 8.250 nan 0.000 0.441 296 E N 0.531 120.697 120.200 -0.056 0.000 2.106 296 E HA -0.170 4.184 4.350 0.006 0.000 0.192 296 E C 2.067 178.619 176.600 -0.079 0.000 0.984 296 E CA 0.914 57.268 56.400 -0.076 0.000 0.806 296 E CB -0.039 29.612 29.700 -0.082 0.000 0.750 296 E HN 0.096 nan 8.360 nan 0.000 0.458 297 R N 0.746 121.243 120.500 -0.005 0.000 2.092 297 R HA 0.022 4.366 4.340 0.006 0.000 0.231 297 R C 2.276 178.626 176.300 0.083 0.000 1.119 297 R CA 1.173 57.314 56.100 0.067 0.000 0.970 297 R CB -0.399 30.041 30.300 0.233 0.000 0.864 297 R HN 0.135 nan 8.270 nan 0.000 0.440 298 M N 0.127 119.782 119.600 0.093 0.000 2.117 298 M HA -0.174 4.310 4.480 0.006 0.000 0.262 298 M C 1.867 178.174 176.300 0.011 0.000 1.065 298 M CA 1.944 57.292 55.300 0.079 0.000 1.114 298 M CB -0.199 32.430 32.600 0.048 0.000 1.361 298 M HN 0.033 nan 8.290 nan 0.000 0.408 299 K N 0.228 120.613 120.400 -0.026 0.000 2.148 299 K HA -0.044 4.280 4.320 0.006 0.000 0.204 299 K C 1.972 178.538 176.600 -0.057 0.000 1.050 299 K CA 0.884 57.140 56.287 -0.051 0.000 0.942 299 K CB -0.217 32.244 32.500 -0.066 0.000 0.724 299 K HN 0.350 nan 8.250 nan 0.000 0.446 300 L N 1.072 122.253 121.223 -0.070 0.000 2.056 300 L HA -0.128 4.216 4.340 0.006 0.000 0.207 300 L C 1.981 178.840 176.870 -0.018 0.000 1.078 300 L CA 1.381 56.171 54.840 -0.085 0.000 0.749 300 L CB -0.063 41.908 42.059 -0.147 0.000 0.901 300 L HN 0.217 nan 8.230 nan 0.000 0.433 301 L N -1.034 120.198 121.223 0.015 0.000 2.446 301 L HA 0.145 4.489 4.340 0.006 0.000 0.219 301 L C 1.321 178.237 176.870 0.076 0.000 1.116 301 L CA 0.651 55.522 54.840 0.051 0.000 0.844 301 L CB -0.325 41.769 42.059 0.058 0.000 0.970 301 L HN 0.480 nan 8.230 nan 0.000 0.457 302 G N 0.342 109.158 108.800 0.026 0.000 2.142 302 G HA2 -0.270 3.694 3.960 0.006 0.000 0.225 302 G HA3 -0.270 3.694 3.960 0.006 0.000 0.225 302 G C 0.802 175.614 174.900 -0.146 0.000 1.015 302 G CA 0.470 45.550 45.100 -0.033 0.000 0.716 302 G HN 0.427 nan 8.290 nan 0.000 0.508 303 S N -1.328 114.343 115.700 -0.049 0.000 2.575 303 S HA 0.665 5.139 4.470 0.006 0.000 0.215 303 S C 1.349 175.875 174.600 -0.124 0.000 0.966 303 S CA 1.148 59.301 58.200 -0.078 0.000 0.911 303 S CB 0.587 63.861 63.200 0.122 0.000 0.780 303 S HN 1.898 nan 8.310 nan 0.000 0.514 304 A N 2.226 124.981 122.820 -0.109 0.000 2.425 304 A HA 0.495 4.819 4.320 0.006 0.000 0.249 304 A C 0.750 178.263 177.584 -0.118 0.000 1.084 304 A CA -0.352 51.631 52.037 -0.090 0.000 0.781 304 A CB -0.285 18.674 19.000 -0.069 0.000 1.019 304 A HN 0.454 nan 8.150 nan 0.000 0.490 305 N N 0.019 118.669 118.700 -0.083 0.000 2.741 305 N HA -0.119 4.625 4.740 0.006 0.000 0.250 305 N C 0.139 175.589 175.510 -0.099 0.000 1.115 305 N CA 1.212 54.218 53.050 -0.074 0.000 0.724 305 N CB -0.509 37.935 38.487 -0.071 0.000 1.090 305 N HN 0.713 nan 8.380 nan 0.000 0.558 306 K N 0.319 120.646 120.400 -0.122 0.000 2.404 306 K HA 0.247 4.571 4.320 0.006 0.000 0.194 306 K C 1.374 177.950 176.600 -0.039 0.000 1.023 306 K CA 0.216 56.422 56.287 -0.135 0.000 1.094 306 K CB 0.382 32.743 32.500 -0.232 0.000 0.841 306 K HN 0.656 nan 8.250 nan 0.000 0.523 307 I N 0.000 120.560 120.570 -0.016 0.000 2.984 307 I HA 0.000 4.174 4.170 0.006 0.000 0.288 307 I CA 0.000 61.312 61.300 0.020 0.000 1.566 307 I CB 0.000 38.023 38.000 0.038 0.000 1.214 307 I HN 0.000 nan 8.210 nan 0.000 0.494