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 3dm7_1_A DATA FIRST_RESID 10 DATA SEQUENCE EHAKAFLGLA KCEEEVDAIE REVELYRLNK XKPVYEKRDA YIDEIAEFWK DATA SEQUENCE IVLSQHVSFA NYIRASDFKY XDTIDKIKVE WLALESEXYD TRDFSITFHF DATA SEQUENCE HGIEGDFKEQ QVTKVFQIKK XXXXXXXGIL TSEPVPIEWP QSYDSINPDL DATA SEQUENCE XKDKRSPEGK KKYRQGXKTI FGWFRWTGLK PGKEFPHGDS LASLFSEEIY DATA SEQUENCE PFCVKYYAEA QRDL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.297 176.600 -0.504 0.000 1.382 10 E CA 0.000 56.196 56.400 -0.340 0.000 0.976 10 E CB 0.000 29.368 29.700 -0.553 0.000 0.812 11 H N -1.814 116.979 119.070 -0.461 0.000 2.885 11 H HA 0.886 5.442 4.556 -0.000 0.000 0.263 11 H C 1.413 176.263 175.328 -0.796 0.000 1.564 11 H CA 0.440 56.211 56.048 -0.462 0.000 1.632 11 H CB 0.861 30.474 29.762 -0.249 0.000 1.650 11 H HN 0.805 nan 8.280 nan 0.000 0.928 12 A N -0.568 122.168 122.820 -0.141 0.000 1.943 12 A HA -0.016 4.304 4.320 -0.001 0.000 0.213 12 A C 2.105 179.716 177.584 0.046 0.000 1.181 12 A CA 0.979 52.949 52.037 -0.112 0.000 0.653 12 A CB -0.755 18.243 19.000 -0.003 0.000 0.833 12 A HN 0.716 nan 8.150 nan 0.000 0.451 13 K N 0.123 120.577 120.400 0.092 0.000 2.160 13 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 13 K C 1.939 178.656 176.600 0.194 0.000 1.047 13 K CA 1.373 57.676 56.287 0.026 0.000 0.930 13 K CB -0.252 32.051 32.500 -0.327 0.000 0.720 13 K HN 0.388 nan 8.250 nan 0.000 0.450 14 A N 0.500 123.519 122.820 0.333 0.000 1.874 14 A HA 0.013 4.332 4.320 -0.001 0.000 0.214 14 A C 1.916 179.639 177.584 0.233 0.000 1.189 14 A CA 0.790 52.923 52.037 0.160 0.000 0.615 14 A CB -0.744 18.159 19.000 -0.162 0.000 0.830 14 A HN 0.385 nan 8.150 nan 0.000 0.443 15 F N 0.247 120.236 119.950 0.065 0.000 2.250 15 F HA -0.196 4.330 4.527 -0.001 0.000 0.301 15 F C 2.086 177.911 175.800 0.042 0.000 1.077 15 F CA 0.469 58.492 58.000 0.038 0.000 1.348 15 F CB -0.289 38.732 39.000 0.036 0.000 1.040 15 F HN 0.164 nan 8.300 nan 0.000 0.509 16 L N -0.347 121.018 121.223 0.237 0.000 2.044 16 L HA -0.097 4.243 4.340 -0.001 0.000 0.205 16 L C 2.894 179.829 176.870 0.109 0.000 1.075 16 L CA 1.323 56.247 54.840 0.141 0.000 0.747 16 L CB -1.403 40.715 42.059 0.098 0.000 0.903 16 L HN 0.138 nan 8.230 nan 0.000 0.435 17 G N 0.306 109.172 108.800 0.110 0.000 2.442 17 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 17 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 17 G C 1.606 176.554 174.900 0.079 0.000 1.141 17 G CA 0.579 45.729 45.100 0.083 0.000 0.763 17 G HN 0.245 nan 8.290 nan 0.000 0.554 18 L N 0.361 121.645 121.223 0.103 0.000 2.291 18 L HA 0.082 4.421 4.340 -0.001 0.000 0.214 18 L C 3.228 180.132 176.870 0.056 0.000 1.120 18 L CA 0.609 55.496 54.840 0.078 0.000 0.799 18 L CB -0.232 41.883 42.059 0.094 0.000 0.925 18 L HN 0.314 nan 8.230 nan 0.000 0.446 19 A N 0.289 123.149 122.820 0.067 0.000 1.898 19 A HA -0.127 4.192 4.320 -0.001 0.000 0.214 19 A C 2.317 179.925 177.584 0.040 0.000 1.183 19 A CA 1.066 53.132 52.037 0.048 0.000 0.622 19 A CB -0.158 18.877 19.000 0.058 0.000 0.824 19 A HN 0.240 nan 8.150 nan 0.000 0.444 20 K N -0.710 119.716 120.400 0.043 0.000 2.148 20 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 20 K C 1.985 178.603 176.600 0.030 0.000 1.050 20 K CA 1.172 57.480 56.287 0.035 0.000 0.942 20 K CB -0.403 32.117 32.500 0.035 0.000 0.724 20 K HN 0.537 nan 8.250 nan 0.000 0.446 21 C N 1.186 120.506 119.300 0.032 0.000 2.429 21 C HA -0.095 4.364 4.460 -0.001 0.000 0.277 21 C C 2.601 177.605 174.990 0.023 0.000 1.262 21 C CA 0.717 59.751 59.018 0.027 0.000 1.733 21 C CB -0.566 27.191 27.740 0.029 0.000 2.010 21 C HN 0.564 nan 8.230 nan 0.000 0.483 22 E N 0.857 121.071 120.200 0.023 0.000 2.110 22 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 22 E C 1.904 178.517 176.600 0.020 0.000 0.988 22 E CA 1.201 57.613 56.400 0.019 0.000 0.804 22 E CB -0.088 29.621 29.700 0.016 0.000 0.745 22 E HN 0.670 nan 8.360 nan 0.000 0.458 23 E N 0.197 120.410 120.200 0.022 0.000 2.152 23 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 23 E C 1.936 178.548 176.600 0.022 0.000 0.983 23 E CA 0.762 57.176 56.400 0.023 0.000 0.818 23 E CB 0.001 29.715 29.700 0.023 0.000 0.758 23 E HN 0.324 nan 8.360 nan 0.000 0.467 24 E N 0.658 120.870 120.200 0.020 0.000 2.208 24 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 24 E C 1.954 178.563 176.600 0.015 0.000 0.988 24 E CA 0.506 56.916 56.400 0.017 0.000 0.828 24 E CB 0.319 30.028 29.700 0.015 0.000 0.763 24 E HN 0.014 nan 8.360 nan 0.000 0.478 25 V N 1.470 121.394 119.914 0.016 0.000 2.379 25 V HA -0.212 3.907 4.120 -0.001 0.000 0.245 25 V C 1.775 177.880 176.094 0.020 0.000 1.044 25 V CA 1.889 64.199 62.300 0.016 0.000 1.036 25 V CB -0.365 31.468 31.823 0.016 0.000 0.664 25 V HN 0.296 nan 8.190 nan 0.000 0.453 26 D N 0.478 120.892 120.400 0.023 0.000 2.144 26 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 26 D C 2.198 178.516 176.300 0.031 0.000 0.984 26 D CA 1.631 55.648 54.000 0.029 0.000 0.834 26 D CB -0.068 40.750 40.800 0.030 0.000 0.955 26 D HN 0.452 nan 8.370 nan 0.000 0.465 27 A N 1.066 123.902 122.820 0.027 0.000 1.930 27 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 27 A C 2.189 179.788 177.584 0.024 0.000 1.175 27 A CA 0.641 52.694 52.037 0.027 0.000 0.627 27 A CB -0.331 18.683 19.000 0.023 0.000 0.815 27 A HN 0.102 nan 8.150 nan 0.000 0.443 28 I N 0.276 120.856 120.570 0.017 0.000 2.226 28 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 28 I C 2.300 178.425 176.117 0.014 0.000 1.100 28 I CA 1.230 62.535 61.300 0.007 0.000 1.374 28 I CB -1.357 36.642 38.000 -0.001 0.000 1.057 28 I HN 0.331 nan 8.210 nan 0.000 0.413 29 E N 0.413 120.627 120.200 0.023 0.000 2.118 29 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 29 E C 2.264 178.891 176.600 0.045 0.000 0.992 29 E CA 0.925 57.345 56.400 0.032 0.000 0.804 29 E CB -0.367 29.355 29.700 0.037 0.000 0.741 29 E HN 0.450 nan 8.360 nan 0.000 0.458 30 R N 0.909 121.439 120.500 0.049 0.000 2.090 30 R HA -0.084 4.255 4.340 -0.001 0.000 0.228 30 R C 1.986 178.326 176.300 0.066 0.000 1.110 30 R CA 1.043 57.180 56.100 0.063 0.000 0.973 30 R CB 0.104 30.443 30.300 0.065 0.000 0.869 30 R HN 0.160 nan 8.270 nan 0.000 0.440 31 E N -0.170 120.061 120.200 0.052 0.000 2.077 31 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 31 E C 1.963 178.609 176.600 0.077 0.000 0.989 31 E CA 1.511 57.945 56.400 0.056 0.000 0.800 31 E CB 0.045 29.760 29.700 0.024 0.000 0.746 31 E HN 0.148 nan 8.360 nan 0.000 0.452 32 V N 1.709 121.654 119.914 0.051 0.000 2.343 32 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 32 V C 2.018 178.182 176.094 0.117 0.000 1.051 32 V CA 1.922 64.263 62.300 0.068 0.000 1.036 32 V CB -0.478 31.362 31.823 0.029 0.000 0.654 32 V HN 0.247 nan 8.190 nan 0.000 0.451 33 E N 0.031 120.279 120.200 0.081 0.000 2.072 33 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 33 E C 2.262 178.897 176.600 0.058 0.000 0.985 33 E CA 1.147 57.583 56.400 0.059 0.000 0.801 33 E CB -0.202 29.533 29.700 0.059 0.000 0.750 33 E HN 0.477 nan 8.360 nan 0.000 0.452 34 L N 0.146 121.423 121.223 0.089 0.000 2.083 34 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 34 L C 2.529 179.456 176.870 0.095 0.000 1.083 34 L CA 1.028 55.921 54.840 0.088 0.000 0.752 34 L CB -0.367 41.753 42.059 0.102 0.000 0.899 34 L HN 0.200 nan 8.230 nan 0.000 0.433 35 Y N 0.862 121.159 120.300 -0.004 0.000 2.128 35 Y HA -0.312 4.237 4.550 -0.001 0.000 0.284 35 Y C 2.901 178.781 175.900 -0.033 0.000 1.154 35 Y CA 1.859 59.952 58.100 -0.011 0.000 1.149 35 Y CB -0.259 38.196 38.460 -0.009 0.000 0.976 35 Y HN 0.010 nan 8.280 nan 0.000 0.505 36 R N 0.148 120.663 120.500 0.024 0.000 2.070 36 R HA -0.175 4.164 4.340 -0.001 0.000 0.233 36 R C 2.276 178.468 176.300 -0.179 0.000 1.137 36 R CA 2.056 58.095 56.100 -0.101 0.000 0.945 36 R CB -0.623 29.646 30.300 -0.051 0.000 0.845 36 R HN 0.472 nan 8.270 nan 0.000 0.430 37 L N 1.025 122.160 121.223 -0.146 0.000 2.043 37 L HA -0.247 4.092 4.340 -0.001 0.000 0.212 37 L C 2.338 179.151 176.870 -0.094 0.000 1.075 37 L CA 1.381 56.126 54.840 -0.158 0.000 0.752 37 L CB -0.720 41.289 42.059 -0.083 0.000 0.891 37 L HN 0.337 nan 8.230 nan 0.000 0.432 38 N N -0.311 118.336 118.700 -0.089 0.000 2.166 38 N HA -0.081 4.658 4.740 -0.001 0.000 0.186 38 N C 0.918 176.342 175.510 -0.143 0.000 1.019 38 N CA 0.932 53.932 53.050 -0.085 0.000 0.856 38 N CB 0.044 38.482 38.487 -0.082 0.000 0.993 38 N HN 0.260 nan 8.380 nan 0.000 0.426 42 P HA -0.050 nan 4.420 nan 0.000 0.219 42 P C 1.419 178.720 177.300 0.001 0.000 1.150 42 P CA 0.974 64.082 63.100 0.014 0.000 0.814 42 P CB 0.209 31.899 31.700 -0.016 0.000 0.787 43 V N -0.891 118.983 119.914 -0.066 0.000 2.358 43 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 43 V C 2.553 178.641 176.094 -0.010 0.000 1.047 43 V CA 1.692 63.938 62.300 -0.091 0.000 1.035 43 V CB -1.601 30.095 31.823 -0.212 0.000 0.658 43 V HN -0.054 nan 8.190 nan 0.000 0.452 44 Y N 1.070 121.398 120.300 0.046 0.000 2.181 44 Y HA -0.171 4.378 4.550 -0.001 0.000 0.288 44 Y C 2.565 178.513 175.900 0.080 0.000 1.146 44 Y CA 1.218 59.369 58.100 0.085 0.000 1.164 44 Y CB -0.667 37.931 38.460 0.230 0.000 0.982 44 Y HN 0.392 nan 8.280 nan 0.000 0.515 45 E N 0.019 120.355 120.200 0.226 0.000 2.077 45 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 45 E C 2.054 178.671 176.600 0.028 0.000 0.989 45 E CA 1.427 57.895 56.400 0.114 0.000 0.800 45 E CB -0.189 29.554 29.700 0.072 0.000 0.746 45 E HN 0.456 nan 8.360 nan 0.000 0.452 46 K N 0.531 120.935 120.400 0.008 0.000 2.103 46 K HA -0.089 4.231 4.320 -0.001 0.000 0.204 46 K C 2.285 178.841 176.600 -0.073 0.000 1.052 46 K CA 0.636 56.877 56.287 -0.078 0.000 0.945 46 K CB -0.056 32.429 32.500 -0.026 0.000 0.722 46 K HN -0.025 nan 8.250 nan 0.000 0.443 47 R N 1.293 121.833 120.500 0.067 0.000 2.066 47 R HA -0.148 4.192 4.340 -0.001 0.000 0.232 47 R C 1.101 177.416 176.300 0.025 0.000 1.131 47 R CA 1.904 58.079 56.100 0.125 0.000 0.955 47 R CB -0.072 30.299 30.300 0.120 0.000 0.851 47 R HN 0.096 nan 8.270 nan 0.000 0.432 48 D N 0.242 120.655 120.400 0.022 0.000 2.310 48 D HA -0.085 4.554 4.640 -0.001 0.000 0.212 48 D C 1.493 177.751 176.300 -0.070 0.000 0.965 48 D CA 1.102 55.099 54.000 -0.005 0.000 0.879 48 D CB -0.012 40.853 40.800 0.109 0.000 0.921 48 D HN 0.379 nan 8.370 nan 0.000 0.510 49 A N -0.225 122.513 122.820 -0.136 0.000 1.929 49 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 49 A C 1.720 179.163 177.584 -0.234 0.000 1.176 49 A CA 0.788 52.696 52.037 -0.215 0.000 0.628 49 A CB -0.648 18.154 19.000 -0.329 0.000 0.816 49 A HN 0.181 nan 8.150 nan 0.000 0.444 50 Y N -0.137 120.093 120.300 -0.116 0.000 2.263 50 Y HA 0.004 4.553 4.550 -0.001 0.000 0.292 50 Y C 2.140 177.888 175.900 -0.254 0.000 1.130 50 Y CA 0.686 58.696 58.100 -0.150 0.000 1.179 50 Y CB -0.461 37.914 38.460 -0.142 0.000 0.998 50 Y HN 0.198 nan 8.280 nan 0.000 0.532 51 I N -0.003 120.429 120.570 -0.229 0.000 2.286 51 I HA -0.296 3.873 4.170 -0.001 0.000 0.248 51 I C 1.382 177.291 176.117 -0.348 0.000 1.115 51 I CA 1.439 62.379 61.300 -0.601 0.000 1.392 51 I CB -0.321 37.167 38.000 -0.853 0.000 1.065 51 I HN 0.149 nan 8.210 nan 0.000 0.418 52 D N 0.807 121.114 120.400 -0.154 0.000 2.403 52 D HA -0.124 4.516 4.640 -0.001 0.000 0.227 52 D C 1.467 177.750 176.300 -0.027 0.000 0.995 52 D CA 0.828 54.801 54.000 -0.045 0.000 0.928 52 D CB -0.109 40.680 40.800 -0.018 0.000 0.887 52 D HN 0.389 nan 8.370 nan 0.000 0.529 53 E N -0.174 119.995 120.200 -0.052 0.000 2.501 53 E HA 0.194 4.543 4.350 -0.001 0.000 0.201 53 E C 0.447 177.041 176.600 -0.010 0.000 1.016 53 E CA -0.147 56.247 56.400 -0.011 0.000 0.920 53 E CB 1.076 30.784 29.700 0.013 0.000 1.023 53 E HN 0.338 nan 8.360 nan 0.000 0.474 54 I N 1.562 122.102 120.570 -0.051 0.000 2.390 54 I HA 0.317 4.486 4.170 -0.001 0.000 0.283 54 I C 0.148 176.306 176.117 0.068 0.000 1.016 54 I CA -0.947 60.343 61.300 -0.016 0.000 1.151 54 I CB 1.425 39.346 38.000 -0.131 0.000 1.293 54 I HN -0.164 nan 8.210 nan 0.000 0.458 55 A N 4.900 127.783 122.820 0.104 0.000 2.511 55 A HA 0.147 4.466 4.320 -0.001 0.000 0.242 55 A C 0.991 178.684 177.584 0.181 0.000 1.069 55 A CA 0.274 52.396 52.037 0.142 0.000 0.763 55 A CB -0.117 18.956 19.000 0.122 0.000 1.001 55 A HN 0.923 nan 8.150 nan 0.000 0.498 56 E N 0.210 120.539 120.200 0.216 0.000 2.883 56 E HA -0.308 4.041 4.350 -0.001 0.000 0.271 56 E C 0.365 177.090 176.600 0.209 0.000 1.049 56 E CA 0.907 57.442 56.400 0.224 0.000 0.817 56 E CB -1.836 27.975 29.700 0.185 0.000 1.407 56 E HN 0.839 nan 8.360 nan 0.000 0.434 57 F N -0.348 119.597 119.950 -0.008 0.000 2.065 57 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 57 F C 1.928 177.615 175.800 -0.188 0.000 1.112 57 F CA 2.343 60.210 58.000 -0.222 0.000 1.212 57 F CB -0.330 38.338 39.000 -0.554 0.000 0.975 57 F HN 0.161 nan 8.300 nan 0.000 0.476 58 W N 0.928 122.354 121.300 0.210 0.000 2.363 58 W HA -0.127 4.532 4.660 -0.002 0.000 0.296 58 W C 2.647 179.175 176.519 0.014 0.000 1.212 58 W CA 1.353 58.746 57.345 0.081 0.000 1.260 58 W CB -0.438 29.121 29.460 0.165 0.000 1.131 58 W HN -0.019 nan 8.180 nan 0.000 0.530 59 K N 0.893 121.451 120.400 0.264 0.000 2.057 59 K HA -0.199 4.120 4.320 -0.001 0.000 0.207 59 K C 1.703 178.370 176.600 0.112 0.000 1.049 59 K CA 1.777 58.185 56.287 0.203 0.000 0.931 59 K CB -0.465 32.150 32.500 0.191 0.000 0.714 59 K HN 0.149 nan 8.250 nan 0.000 0.440 60 I N 0.660 121.261 120.570 0.051 0.000 2.252 60 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 60 I C 2.235 178.321 176.117 -0.053 0.000 1.102 60 I CA 0.831 62.131 61.300 -0.000 0.000 1.385 60 I CB -0.149 37.866 38.000 0.025 0.000 1.064 60 I HN 0.014 nan 8.210 nan 0.000 0.414 61 V N 1.161 120.982 119.914 -0.156 0.000 2.295 61 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 61 V C 2.379 178.410 176.094 -0.105 0.000 1.049 61 V CA 1.721 63.922 62.300 -0.164 0.000 1.024 61 V CB -0.492 31.150 31.823 -0.302 0.000 0.648 61 V HN 0.374 nan 8.190 nan 0.000 0.447 62 L N -0.186 121.014 121.223 -0.039 0.000 2.191 62 L HA -0.137 4.202 4.340 -0.001 0.000 0.212 62 L C 2.460 179.395 176.870 0.109 0.000 1.103 62 L CA 1.414 56.183 54.840 -0.118 0.000 0.769 62 L CB -0.499 41.470 42.059 -0.150 0.000 0.908 62 L HN 0.328 nan 8.230 nan 0.000 0.438 63 S N -1.058 114.700 115.700 0.096 0.000 2.425 63 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 63 S C 1.849 176.474 174.600 0.043 0.000 1.024 63 S CA 0.570 58.814 58.200 0.072 0.000 0.951 63 S CB -0.007 63.192 63.200 -0.002 0.000 0.796 63 S HN 0.305 nan 8.310 nan 0.000 0.498 64 Q N 1.383 121.189 119.800 0.010 0.000 2.230 64 Q HA -0.005 4.334 4.340 -0.001 0.000 0.202 64 Q C 0.700 176.697 176.000 -0.005 0.000 0.963 64 Q CA 0.837 56.654 55.803 0.024 0.000 0.866 64 Q CB -0.331 28.451 28.738 0.074 0.000 0.931 64 Q HN 0.541 nan 8.270 nan 0.000 0.452 65 H N 0.159 119.085 119.070 -0.242 0.000 2.964 65 H HA -0.047 4.508 4.556 -0.001 0.000 0.328 65 H C 1.008 176.326 175.328 -0.016 0.000 1.030 65 H CA 0.462 56.320 56.048 -0.316 0.000 1.445 65 H CB 1.137 30.665 29.762 -0.390 0.000 1.449 65 H HN 0.106 nan 8.280 nan 0.000 0.581 66 V N 4.090 123.847 119.914 -0.263 0.000 2.594 66 V HA -0.199 3.920 4.120 -0.001 0.000 0.253 66 V C 1.652 177.810 176.094 0.106 0.000 1.069 66 V CA 2.588 64.859 62.300 -0.049 0.000 1.082 66 V CB -0.230 31.544 31.823 -0.083 0.000 0.680 66 V HN 0.873 nan 8.190 nan 0.000 0.469 67 S N -2.677 113.222 115.700 0.332 0.000 2.728 67 S HA 0.072 4.541 4.470 -0.001 0.000 0.257 67 S C 1.431 176.268 174.600 0.396 0.000 1.060 67 S CA 0.342 58.737 58.200 0.326 0.000 1.126 67 S CB -0.384 62.992 63.200 0.294 0.000 1.099 67 S HN 0.455 nan 8.310 nan 0.000 0.617 68 F N 3.899 124.024 119.950 0.291 0.000 2.087 68 F HA -0.125 4.401 4.527 -0.002 0.000 0.299 68 F C 2.437 178.317 175.800 0.134 0.000 1.100 68 F CA 1.680 59.663 58.000 -0.027 0.000 1.226 68 F CB -0.887 37.966 39.000 -0.245 0.000 0.983 68 F HN 0.330 nan 8.300 nan 0.000 0.479 69 A N 0.349 123.241 122.820 0.121 0.000 1.978 69 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 69 A C 1.903 179.464 177.584 -0.038 0.000 1.170 69 A CA 1.881 53.995 52.037 0.129 0.000 0.636 69 A CB -0.944 18.274 19.000 0.364 0.000 0.810 69 A HN 0.600 nan 8.150 nan 0.000 0.448 70 N N -1.466 117.203 118.700 -0.052 0.000 2.550 70 N HA -0.084 4.656 4.740 -0.001 0.000 0.186 70 N C 0.869 176.198 175.510 -0.301 0.000 1.110 70 N CA 0.996 53.945 53.050 -0.167 0.000 0.912 70 N CB -0.371 37.983 38.487 -0.223 0.000 0.968 70 N HN 0.725 nan 8.380 nan 0.000 0.448 71 Y N 0.716 120.826 120.300 -0.317 0.000 2.503 71 Y HA 0.235 4.784 4.550 -0.002 0.000 0.278 71 Y C 1.430 177.184 175.900 -0.244 0.000 1.111 71 Y CA -0.125 57.796 58.100 -0.300 0.000 1.270 71 Y CB 0.314 38.551 38.460 -0.371 0.000 1.063 71 Y HN -0.006 nan 8.280 nan 0.000 0.548 72 I N -2.574 117.862 120.570 -0.223 0.000 3.133 72 I HA 0.586 4.755 4.170 -0.001 0.000 0.311 72 I C -0.333 175.704 176.117 -0.134 0.000 1.072 72 I CA -1.557 59.626 61.300 -0.195 0.000 1.015 72 I CB 1.382 39.108 38.000 -0.457 0.000 1.233 72 I HN -0.358 nan 8.210 nan 0.000 0.473 73 R N 1.984 122.445 120.500 -0.066 0.000 2.490 73 R HA 0.372 4.712 4.340 -0.001 0.000 0.278 73 R C 0.918 177.252 176.300 0.057 0.000 1.069 73 R CA 0.131 56.232 56.100 0.002 0.000 1.080 73 R CB 0.982 31.300 30.300 0.029 0.000 1.030 73 R HN 0.938 nan 8.270 nan 0.000 0.491 74 A N 1.812 124.702 122.820 0.117 0.000 1.917 74 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 74 A C 1.999 179.726 177.584 0.238 0.000 1.182 74 A CA 2.422 54.589 52.037 0.217 0.000 0.633 74 A CB -0.627 18.456 19.000 0.138 0.000 0.819 74 A HN 0.814 nan 8.150 nan 0.000 0.448 75 S N -0.270 115.545 115.700 0.192 0.000 2.474 75 S HA -0.140 4.329 4.470 -0.001 0.000 0.235 75 S C 1.189 175.970 174.600 0.301 0.000 0.997 75 S CA 1.247 59.594 58.200 0.244 0.000 0.949 75 S CB -0.402 62.980 63.200 0.303 0.000 0.766 75 S HN 0.535 nan 8.310 nan 0.000 0.517 76 D N 0.940 121.494 120.400 0.255 0.000 2.224 76 D HA 0.052 4.691 4.640 -0.001 0.000 0.205 76 D C 1.266 177.587 176.300 0.036 0.000 0.965 76 D CA 0.551 54.669 54.000 0.197 0.000 0.852 76 D CB -0.448 40.320 40.800 -0.052 0.000 0.947 76 D HN 0.398 nan 8.370 nan 0.000 0.494 77 F N 1.987 121.973 119.950 0.060 0.000 2.192 77 F HA -0.196 4.330 4.527 -0.002 0.000 0.301 77 F C 2.275 178.056 175.800 -0.032 0.000 1.079 77 F CA 1.167 59.195 58.000 0.046 0.000 1.303 77 F CB -0.274 38.757 39.000 0.052 0.000 1.024 77 F HN 0.057 nan 8.300 nan 0.000 0.494 78 K N -0.847 119.541 120.400 -0.021 0.000 2.211 78 K HA -0.165 4.155 4.320 -0.001 0.000 0.203 78 K C 0.303 176.719 176.600 -0.307 0.000 1.050 78 K CA 0.983 57.141 56.287 -0.215 0.000 0.945 78 K CB -0.635 31.610 32.500 -0.425 0.000 0.732 78 K HN 0.122 nan 8.250 nan 0.000 0.451 82 T N -0.754 113.829 114.554 0.048 0.000 3.169 82 T HA 0.294 4.644 4.350 -0.001 0.000 0.250 82 T C 0.979 175.482 174.700 -0.328 0.000 1.111 82 T CA -0.140 61.685 62.100 -0.458 0.000 1.010 82 T CB -0.247 68.449 68.868 -0.286 0.000 0.984 82 T HN 0.052 nan 8.240 nan 0.000 0.537 83 I N 2.724 123.298 120.570 0.007 0.000 2.505 83 I HA 0.119 4.288 4.170 -0.001 0.000 0.287 83 I C 0.529 176.714 176.117 0.114 0.000 1.104 83 I CA -0.191 61.085 61.300 -0.040 0.000 1.387 83 I CB 0.776 38.771 38.000 -0.009 0.000 1.404 83 I HN 0.097 nan 8.210 nan 0.000 0.528 84 D N 5.165 125.631 120.400 0.110 0.000 2.366 84 D HA 0.094 4.733 4.640 -0.001 0.000 0.205 84 D C 0.435 176.946 176.300 0.352 0.000 1.022 84 D CA 0.784 54.974 54.000 0.317 0.000 0.868 84 D CB 0.498 41.555 40.800 0.429 0.000 0.953 84 D HN 0.430 nan 8.370 nan 0.000 0.514 85 K N 0.334 120.824 120.400 0.149 0.000 2.572 85 K HA 0.414 4.733 4.320 -0.001 0.000 0.263 85 K C -1.954 174.430 176.600 -0.359 0.000 0.932 85 K CA -0.468 55.859 56.287 0.066 0.000 0.838 85 K CB 1.627 34.193 32.500 0.110 0.000 1.366 85 K HN -0.210 nan 8.250 nan 0.000 0.425 86 I N 3.012 123.233 120.570 -0.582 0.000 2.533 86 I HA 0.380 4.549 4.170 -0.001 0.000 0.290 86 I C -1.121 174.727 176.117 -0.448 0.000 1.056 86 I CA -0.925 59.849 61.300 -0.876 0.000 1.057 86 I CB 2.142 39.240 38.000 -1.503 0.000 1.240 86 I HN 0.450 nan 8.210 nan 0.000 0.423 87 K N 5.611 125.665 120.400 -0.578 0.000 2.541 87 K HA 0.595 4.914 4.320 -0.001 0.000 0.250 87 K C -1.857 174.247 176.600 -0.827 0.000 0.950 87 K CA -0.435 55.528 56.287 -0.539 0.000 0.805 87 K CB 1.841 34.175 32.500 -0.277 0.000 1.166 87 K HN 0.327 nan 8.250 nan 0.000 0.430 88 V N 4.082 123.185 119.914 -1.351 0.000 2.459 88 V HA 0.505 4.624 4.120 -0.001 0.000 0.295 88 V C -0.588 174.963 176.094 -0.905 0.000 1.029 88 V CA -0.651 60.933 62.300 -1.193 0.000 0.874 88 V CB 1.577 32.449 31.823 -1.585 0.000 0.985 88 V HN 0.790 nan 8.190 nan 0.000 0.438 89 E N 3.876 123.692 120.200 -0.639 0.000 2.234 89 E HA 0.338 4.687 4.350 -0.001 0.000 0.266 89 E C -1.323 175.089 176.600 -0.313 0.000 0.877 89 E CA -0.519 55.703 56.400 -0.297 0.000 0.758 89 E CB 2.000 31.606 29.700 -0.156 0.000 1.170 89 E HN 0.603 nan 8.360 nan 0.000 0.415 90 W N 4.957 126.264 121.300 0.012 0.000 2.358 90 W HA 0.156 4.816 4.660 -0.001 0.000 0.307 90 W C 0.849 177.365 176.519 -0.005 0.000 1.203 90 W CA -0.432 56.942 57.345 0.050 0.000 1.279 90 W CB 0.696 30.201 29.460 0.075 0.000 1.264 90 W HN 0.621 nan 8.180 nan 0.000 0.474 91 L N 3.486 124.721 121.223 0.021 0.000 2.275 91 L HA -0.180 4.159 4.340 -0.001 0.000 0.215 91 L C 2.414 179.316 176.870 0.052 0.000 1.119 91 L CA 0.944 55.679 54.840 -0.176 0.000 0.790 91 L CB -0.798 40.806 42.059 -0.759 0.000 0.919 91 L HN 0.506 nan 8.230 nan 0.000 0.443 92 A N 0.240 123.180 122.820 0.199 0.000 2.070 92 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 92 A C 2.215 179.915 177.584 0.194 0.000 1.159 92 A CA 1.085 53.268 52.037 0.244 0.000 0.656 92 A CB -0.507 18.633 19.000 0.232 0.000 0.800 92 A HN 0.413 nan 8.150 nan 0.000 0.453 93 L N -0.789 120.540 121.223 0.176 0.000 2.376 93 L HA -0.073 4.266 4.340 -0.001 0.000 0.219 93 L C 2.110 179.052 176.870 0.120 0.000 1.133 93 L CA 0.649 55.572 54.840 0.138 0.000 0.816 93 L CB -0.252 41.891 42.059 0.141 0.000 0.933 93 L HN 0.319 nan 8.230 nan 0.000 0.449 94 E N -0.861 119.420 120.200 0.135 0.000 2.216 94 E HA 0.094 4.443 4.350 -0.001 0.000 0.192 94 E C 0.627 177.329 176.600 0.171 0.000 0.973 94 E CA 0.296 56.777 56.400 0.134 0.000 0.851 94 E CB 0.650 30.422 29.700 0.120 0.000 0.804 94 E HN 0.194 nan 8.360 nan 0.000 0.477 95 S N 0.213 116.053 115.700 0.234 0.000 2.556 95 S HA 0.151 4.621 4.470 -0.001 0.000 0.280 95 S C -0.982 173.721 174.600 0.172 0.000 1.141 95 S CA -0.834 57.474 58.200 0.181 0.000 0.883 95 S CB 0.972 64.263 63.200 0.151 0.000 1.103 95 S HN 0.129 nan 8.310 nan 0.000 0.453 99 D N 0.821 121.398 120.400 0.294 0.000 2.372 99 D HA 0.074 4.713 4.640 -0.001 0.000 0.243 99 D C 1.136 177.588 176.300 0.254 0.000 1.121 99 D CA 0.789 54.923 54.000 0.223 0.000 0.898 99 D CB 1.715 42.636 40.800 0.202 0.000 1.202 99 D HN 0.779 nan 8.370 nan 0.000 0.428 100 T N 1.156 115.843 114.554 0.221 0.000 3.051 100 T HA -0.074 4.275 4.350 -0.001 0.000 0.269 100 T C 1.589 176.490 174.700 0.334 0.000 1.127 100 T CA 0.752 62.999 62.100 0.244 0.000 1.107 100 T CB -0.005 68.964 68.868 0.168 0.000 0.898 100 T HN 0.386 nan 8.240 nan 0.000 0.517 101 R N 0.926 121.613 120.500 0.312 0.000 2.276 101 R HA 0.143 4.483 4.340 -0.001 0.000 0.196 101 R C -0.357 176.204 176.300 0.434 0.000 0.961 101 R CA 0.046 56.367 56.100 0.369 0.000 1.024 101 R CB 0.109 30.578 30.300 0.283 0.000 0.940 101 R HN 0.441 nan 8.270 nan 0.000 0.480 102 D N 0.994 121.593 120.400 0.332 0.000 2.350 102 D HA 0.169 4.808 4.640 -0.001 0.000 0.249 102 D C -0.183 176.194 176.300 0.127 0.000 1.119 102 D CA 0.412 54.523 54.000 0.185 0.000 0.886 102 D CB 0.679 41.547 40.800 0.113 0.000 1.195 102 D HN -0.025 nan 8.370 nan 0.000 0.437 103 F N -1.613 118.245 119.950 -0.154 0.000 2.686 103 F HA 0.565 5.091 4.527 -0.001 0.000 0.311 103 F C -0.847 174.792 175.800 -0.267 0.000 1.128 103 F CA -1.212 56.555 58.000 -0.387 0.000 0.946 103 F CB 0.974 39.521 39.000 -0.755 0.000 1.336 103 F HN 0.178 nan 8.300 nan 0.000 0.457 104 S N 2.077 117.638 115.700 -0.232 0.000 2.532 104 S HA 0.822 5.291 4.470 -0.001 0.000 0.301 104 S C -1.214 173.310 174.600 -0.127 0.000 1.083 104 S CA -0.663 57.396 58.200 -0.235 0.000 1.025 104 S CB 1.876 64.936 63.200 -0.234 0.000 1.056 104 S HN 1.095 nan 8.310 nan 0.000 0.494 105 I N 1.874 122.380 120.570 -0.107 0.000 2.499 105 I HA 0.475 4.645 4.170 -0.001 0.000 0.288 105 I C -1.231 174.700 176.117 -0.309 0.000 1.048 105 I CA -0.206 60.937 61.300 -0.262 0.000 1.062 105 I CB 1.999 39.896 38.000 -0.171 0.000 1.238 105 I HN 0.770 nan 8.210 nan 0.000 0.426 106 T N 7.407 121.686 114.554 -0.458 0.000 2.797 106 T HA 0.548 4.897 4.350 -0.001 0.000 0.279 106 T C -0.859 173.535 174.700 -0.508 0.000 0.991 106 T CA -0.110 61.803 62.100 -0.311 0.000 0.979 106 T CB 0.682 69.419 68.868 -0.218 0.000 0.943 106 T HN 0.245 nan 8.240 nan 0.000 0.444 107 F N 1.877 121.695 119.950 -0.220 0.000 2.495 107 F HA 0.445 4.971 4.527 -0.001 0.000 0.327 107 F C 0.283 175.838 175.800 -0.407 0.000 1.103 107 F CA -0.989 56.748 58.000 -0.438 0.000 0.949 107 F CB 1.473 40.120 39.000 -0.587 0.000 1.142 107 F HN 0.561 nan 8.300 nan 0.000 0.457 108 H N 3.154 122.028 119.070 -0.326 0.000 2.539 108 H HA 0.529 5.084 4.556 -0.001 0.000 0.332 108 H C -1.703 173.462 175.328 -0.272 0.000 1.031 108 H CA -1.215 54.715 56.048 -0.197 0.000 1.206 108 H CB 0.618 30.336 29.762 -0.073 0.000 1.446 108 H HN 0.377 nan 8.280 nan 0.000 0.496 109 F N 4.614 124.214 119.950 -0.582 0.000 2.427 109 F HA 0.189 4.716 4.527 -0.001 0.000 0.346 109 F C 1.634 177.059 175.800 -0.624 0.000 1.120 109 F CA -0.536 57.202 58.000 -0.436 0.000 1.033 109 F CB 1.165 40.069 39.000 -0.160 0.000 1.126 109 F HN 0.785 nan 8.300 nan 0.000 0.462 110 H N 1.836 120.826 119.070 -0.134 0.000 2.551 110 H HA 0.359 4.914 4.556 -0.001 0.000 0.266 110 H C 0.967 176.311 175.328 0.027 0.000 0.977 110 H CA 0.328 56.354 56.048 -0.037 0.000 1.163 110 H CB 0.028 29.848 29.762 0.097 0.000 1.381 110 H HN 0.786 nan 8.280 nan 0.000 0.581 111 G N 1.279 110.198 108.800 0.199 0.000 2.855 111 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.352 111 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.352 111 G C -0.788 174.356 174.900 0.407 0.000 1.415 111 G CA -0.114 45.100 45.100 0.191 0.000 0.871 111 G HN 0.391 nan 8.290 nan 0.000 0.543 112 I N -0.023 120.756 120.570 0.348 0.000 2.478 112 I HA 0.308 4.477 4.170 -0.001 0.000 0.287 112 I C 0.099 176.326 176.117 0.184 0.000 1.042 112 I CA -0.877 60.592 61.300 0.282 0.000 1.067 112 I CB 1.880 40.063 38.000 0.305 0.000 1.233 112 I HN 0.682 nan 8.210 nan 0.000 0.431 113 E N 4.642 124.918 120.200 0.128 0.000 2.558 113 E HA 0.153 4.502 4.350 -0.001 0.000 0.255 113 E C 1.165 177.816 176.600 0.084 0.000 0.968 113 E CA 1.558 58.009 56.400 0.086 0.000 0.939 113 E CB 0.274 30.012 29.700 0.064 0.000 0.921 113 E HN 0.812 nan 8.360 nan 0.000 0.477 114 G N 3.858 112.699 108.800 0.068 0.000 2.184 114 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.264 114 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.264 114 G C 0.710 175.656 174.900 0.078 0.000 0.975 114 G CA 0.734 45.871 45.100 0.062 0.000 0.642 114 G HN 0.666 nan 8.290 nan 0.000 0.536 115 D N -2.277 118.191 120.400 0.114 0.000 2.135 115 D HA 0.303 4.942 4.640 -0.001 0.000 0.318 115 D C -0.048 176.361 176.300 0.183 0.000 1.109 115 D CA 0.154 54.239 54.000 0.140 0.000 0.952 115 D CB 0.364 41.277 40.800 0.188 0.000 1.816 115 D HN 0.283 nan 8.370 nan 0.000 0.528 116 F N 1.900 121.856 119.950 0.011 0.000 2.562 116 F HA 0.437 4.964 4.527 -0.001 0.000 0.319 116 F C -0.654 175.126 175.800 -0.032 0.000 1.154 116 F CA -1.196 56.761 58.000 -0.071 0.000 0.931 116 F CB 1.392 40.406 39.000 0.022 0.000 1.198 116 F HN -0.314 nan 8.300 nan 0.000 0.444 117 K N 4.516 124.665 120.400 -0.418 0.000 2.326 117 K HA 0.108 4.427 4.320 -0.001 0.000 0.275 117 K C -0.067 176.202 176.600 -0.552 0.000 1.018 117 K CA -0.269 55.788 56.287 -0.383 0.000 0.962 117 K CB 0.657 32.996 32.500 -0.268 0.000 0.953 117 K HN 0.849 nan 8.250 nan 0.000 0.475 118 E N 3.875 123.928 120.200 -0.245 0.000 2.366 118 E HA -0.047 4.302 4.350 -0.001 0.000 0.266 118 E C -1.065 175.469 176.600 -0.110 0.000 1.015 118 E CA 0.069 56.385 56.400 -0.140 0.000 0.906 118 E CB 0.528 30.247 29.700 0.031 0.000 0.979 118 E HN 0.605 nan 8.360 nan 0.000 0.443 119 Q N 3.103 122.857 119.800 -0.076 0.000 2.578 119 Q HA 0.227 4.566 4.340 -0.001 0.000 0.284 119 Q C -1.553 174.566 176.000 0.198 0.000 0.960 119 Q CA -1.077 54.746 55.803 0.033 0.000 0.809 119 Q CB 1.113 29.797 28.738 -0.090 0.000 1.462 119 Q HN 0.538 nan 8.270 nan 0.000 0.392 120 Q N 1.315 121.227 119.800 0.187 0.000 2.333 120 Q HA 0.649 4.989 4.340 -0.001 0.000 0.267 120 Q C -1.746 174.325 176.000 0.119 0.000 1.012 120 Q CA -0.678 55.239 55.803 0.189 0.000 0.824 120 Q CB 2.215 31.035 28.738 0.137 0.000 1.290 120 Q HN 0.557 nan 8.270 nan 0.000 0.449 121 V N 2.779 122.781 119.914 0.147 0.000 2.709 121 V HA 0.496 4.615 4.120 -0.001 0.000 0.308 121 V C -0.709 175.492 176.094 0.178 0.000 1.062 121 V CA -0.648 61.725 62.300 0.122 0.000 0.901 121 V CB 2.329 34.172 31.823 0.034 0.000 1.003 121 V HN 0.848 nan 8.190 nan 0.000 0.425 122 T N 4.571 119.184 114.554 0.097 0.000 2.812 122 T HA 0.492 4.841 4.350 -0.001 0.000 0.282 122 T C -0.585 174.124 174.700 0.014 0.000 0.990 122 T CA -0.584 61.541 62.100 0.043 0.000 0.960 122 T CB 1.409 70.251 68.868 -0.043 0.000 0.948 122 T HN 0.635 nan 8.240 nan 0.000 0.438 123 K N 2.562 122.950 120.400 -0.019 0.000 2.270 123 K HA 0.711 5.030 4.320 -0.001 0.000 0.255 123 K C -1.261 175.097 176.600 -0.405 0.000 0.936 123 K CA -0.702 55.444 56.287 -0.236 0.000 0.809 123 K CB 1.335 33.624 32.500 -0.352 0.000 1.131 123 K HN 0.338 nan 8.250 nan 0.000 0.427 124 V N 4.753 124.329 119.914 -0.563 0.000 2.459 124 V HA 0.478 4.597 4.120 -0.001 0.000 0.295 124 V C -0.960 174.648 176.094 -0.811 0.000 1.029 124 V CA -0.706 61.262 62.300 -0.554 0.000 0.874 124 V CB 0.911 32.528 31.823 -0.343 0.000 0.985 124 V HN 0.592 nan 8.190 nan 0.000 0.438 125 F N 3.713 123.309 119.950 -0.589 0.000 2.467 125 F HA 0.691 5.218 4.527 -0.001 0.000 0.336 125 F C 0.227 175.821 175.800 -0.344 0.000 1.123 125 F CA -0.426 57.278 58.000 -0.493 0.000 0.964 125 F CB 1.940 40.436 39.000 -0.841 0.000 1.136 125 F HN 0.575 nan 8.300 nan 0.000 0.447 126 Q N 2.825 122.652 119.800 0.044 0.000 2.377 126 Q HA 0.549 4.888 4.340 -0.001 0.000 0.279 126 Q C -1.569 174.525 176.000 0.157 0.000 1.049 126 Q CA -1.093 54.774 55.803 0.107 0.000 0.825 126 Q CB 2.497 31.318 28.738 0.137 0.000 1.401 126 Q HN 0.388 nan 8.270 nan 0.000 0.404 127 I N 1.927 122.602 120.570 0.176 0.000 2.588 127 I HA 0.233 4.403 4.170 -0.001 0.000 0.283 127 I C 0.105 176.294 176.117 0.121 0.000 1.119 127 I CA 0.274 61.670 61.300 0.160 0.000 1.419 127 I CB 0.404 38.502 38.000 0.162 0.000 1.394 127 I HN 0.659 nan 8.210 nan 0.000 0.562 128 K N 5.250 125.711 120.400 0.102 0.000 2.435 128 K HA 0.375 4.695 4.320 -0.001 0.000 0.251 128 K C -0.352 176.287 176.600 0.065 0.000 0.954 128 K CA -1.005 55.323 56.287 0.069 0.000 0.820 128 K CB 2.170 34.699 32.500 0.047 0.000 1.292 128 K HN 0.355 nan 8.250 nan 0.000 0.436 138 I N -1.865 118.785 120.570 0.132 0.000 2.934 138 I HA 0.731 4.901 4.170 -0.001 0.000 0.306 138 I C -0.485 175.758 176.117 0.211 0.000 1.110 138 I CA -1.402 60.002 61.300 0.173 0.000 1.019 138 I CB 2.171 40.275 38.000 0.173 0.000 1.227 138 I HN 0.439 nan 8.210 nan 0.000 0.434 139 L N 3.243 124.636 121.223 0.283 0.000 2.426 139 L HA 0.411 4.750 4.340 -0.001 0.000 0.271 139 L C 0.418 177.556 176.870 0.447 0.000 1.169 139 L CA 0.257 55.311 54.840 0.357 0.000 0.836 139 L CB 1.217 43.512 42.059 0.393 0.000 1.112 139 L HN 0.933 nan 8.230 nan 0.000 0.465 140 T N -0.446 114.318 114.554 0.350 0.000 2.865 140 T HA 0.688 5.037 4.350 -0.001 0.000 0.294 140 T C -0.619 174.167 174.700 0.144 0.000 1.119 140 T CA -0.720 61.486 62.100 0.177 0.000 1.007 140 T CB 2.179 71.054 68.868 0.012 0.000 1.225 140 T HN 0.531 nan 8.240 nan 0.000 0.515 141 S N -0.908 114.744 115.700 -0.080 0.000 2.672 141 S HA 0.588 5.058 4.470 -0.001 0.000 0.271 141 S C -1.974 172.479 174.600 -0.245 0.000 1.171 141 S CA -0.757 57.289 58.200 -0.257 0.000 0.817 141 S CB 1.689 64.604 63.200 -0.475 0.000 1.150 141 S HN 0.856 nan 8.310 nan 0.000 0.478 142 E N 1.016 121.060 120.200 -0.261 0.000 2.277 142 E HA 0.499 4.848 4.350 -0.001 0.000 0.266 142 E C -2.756 173.744 176.600 -0.167 0.000 0.901 142 E CA -2.390 53.902 56.400 -0.180 0.000 0.782 142 E CB 1.761 31.377 29.700 -0.140 0.000 1.228 142 E HN 0.307 nan 8.360 nan 0.000 0.424 143 P HA 0.020 nan 4.420 nan 0.000 0.269 143 P C -1.164 176.116 177.300 -0.034 0.000 1.209 143 P CA -0.161 62.913 63.100 -0.043 0.000 0.776 143 P CB 0.609 32.309 31.700 -0.001 0.000 0.876 144 V N 4.358 124.280 119.914 0.014 0.000 2.656 144 V HA 0.533 4.652 4.120 -0.001 0.000 0.307 144 V C -2.533 173.595 176.094 0.058 0.000 1.051 144 V CA -2.707 59.606 62.300 0.021 0.000 0.893 144 V CB 1.863 33.699 31.823 0.021 0.000 0.999 144 V HN 0.414 nan 8.190 nan 0.000 0.426 145 P HA 0.443 nan 4.420 nan 0.000 0.268 145 P C -0.969 176.326 177.300 -0.008 0.000 1.205 145 P CA 0.286 63.403 63.100 0.028 0.000 0.771 145 P CB 0.467 32.169 31.700 0.004 0.000 0.858 146 I N 0.566 121.151 120.570 0.025 0.000 2.743 146 I HA 0.158 4.327 4.170 -0.001 0.000 0.292 146 I C -0.855 175.314 176.117 0.086 0.000 1.343 146 I CA -0.678 60.590 61.300 -0.053 0.000 1.038 146 I CB 1.888 39.724 38.000 -0.275 0.000 1.311 146 I HN 0.118 nan 8.210 nan 0.000 0.426 147 E N 6.357 126.549 120.200 -0.013 0.000 2.003 147 E HA 0.081 4.431 4.350 -0.001 0.000 0.279 147 E C -1.277 175.322 176.600 -0.002 0.000 1.132 147 E CA -0.188 56.213 56.400 0.002 0.000 0.888 147 E CB 0.463 30.106 29.700 -0.096 0.000 1.056 147 E HN 0.308 nan 8.360 nan 0.000 0.399 148 W N 3.913 125.009 121.300 -0.339 0.000 2.148 148 W HA 0.095 4.754 4.660 -0.001 0.000 0.347 148 W C -1.704 174.428 176.519 -0.645 0.000 1.288 148 W CA -1.496 55.420 57.345 -0.714 0.000 1.252 148 W CB -0.743 28.438 29.460 -0.465 0.000 1.156 148 W HN 0.385 nan 8.180 nan 0.000 0.580 149 P HA 0.017 nan 4.420 nan 0.000 0.271 149 P C 0.458 177.603 177.300 -0.258 0.000 1.218 149 P CA 0.077 62.787 63.100 -0.649 0.000 0.780 149 P CB 0.628 31.416 31.700 -1.519 0.000 0.901 150 Q N 0.614 120.359 119.800 -0.092 0.000 2.181 150 Q HA -0.127 4.212 4.340 -0.001 0.000 0.205 150 Q C 1.733 177.762 176.000 0.049 0.000 0.980 150 Q CA 1.580 57.380 55.803 -0.005 0.000 0.862 150 Q CB -0.417 28.334 28.738 0.022 0.000 0.905 150 Q HN 0.471 nan 8.270 nan 0.000 0.429 151 S N 0.029 115.767 115.700 0.063 0.000 2.440 151 S HA -0.119 4.351 4.470 -0.001 0.000 0.238 151 S C 0.918 175.733 174.600 0.359 0.000 1.010 151 S CA 0.868 59.183 58.200 0.192 0.000 0.972 151 S CB -0.095 63.257 63.200 0.255 0.000 0.774 151 S HN 0.378 nan 8.310 nan 0.000 0.501 152 Y N 1.630 121.936 120.300 0.011 0.000 2.468 152 Y HA 0.199 4.748 4.550 -0.001 0.000 0.268 152 Y C 1.411 177.348 175.900 0.063 0.000 1.177 152 Y CA -1.384 56.757 58.100 0.068 0.000 1.265 152 Y CB -0.771 37.751 38.460 0.102 0.000 1.103 152 Y HN 0.110 nan 8.280 nan 0.000 0.522 153 D N -0.056 120.439 120.400 0.159 0.000 2.149 153 D HA -0.210 4.430 4.640 -0.001 0.000 0.194 153 D C 2.210 178.530 176.300 0.033 0.000 1.001 153 D CA 2.099 56.133 54.000 0.057 0.000 0.849 153 D CB -0.235 40.586 40.800 0.034 0.000 0.939 153 D HN 0.354 nan 8.370 nan 0.000 0.449 154 S N 0.027 115.759 115.700 0.054 0.000 2.481 154 S HA -0.096 4.373 4.470 -0.001 0.000 0.231 154 S C 1.846 176.461 174.600 0.025 0.000 0.996 154 S CA 0.570 58.789 58.200 0.032 0.000 0.942 154 S CB -0.534 62.687 63.200 0.035 0.000 0.768 154 S HN 0.559 nan 8.310 nan 0.000 0.520 155 I N -1.849 118.743 120.570 0.037 0.000 3.974 155 I HA 0.395 4.564 4.170 -0.001 0.000 0.334 155 I C 0.028 176.150 176.117 0.008 0.000 1.437 155 I CA -0.687 60.634 61.300 0.034 0.000 1.113 155 I CB -0.201 37.806 38.000 0.012 0.000 1.063 155 I HN -0.005 nan 8.210 nan 0.000 0.400 156 N N 4.437 123.075 118.700 -0.104 0.000 2.420 156 N HA 0.180 4.919 4.740 -0.001 0.000 0.262 156 N C -1.304 173.962 175.510 -0.407 0.000 1.144 156 N CA -1.701 51.050 53.050 -0.498 0.000 0.952 156 N CB 1.314 39.548 38.487 -0.421 0.000 1.081 156 N HN 0.107 nan 8.380 nan 0.000 0.480 157 P HA -0.083 nan 4.420 nan 0.000 0.219 157 P C -0.105 177.111 177.300 -0.140 0.000 1.146 157 P CA 1.106 64.112 63.100 -0.155 0.000 0.808 157 P CB 0.489 32.129 31.700 -0.100 0.000 0.779 158 D N -0.754 119.477 120.400 -0.281 0.000 2.339 158 D HA 0.165 4.804 4.640 -0.001 0.000 0.217 158 D C 1.078 177.287 176.300 -0.152 0.000 1.050 158 D CA 0.381 54.267 54.000 -0.189 0.000 0.856 158 D CB 0.364 41.033 40.800 -0.219 0.000 0.922 158 D HN 0.280 nan 8.370 nan 0.000 0.518 162 D N 1.944 122.339 120.400 -0.010 0.000 2.472 162 D HA 0.223 4.862 4.640 -0.001 0.000 0.234 162 D C 0.274 176.568 176.300 -0.011 0.000 1.088 162 D CA -0.061 53.931 54.000 -0.013 0.000 0.882 162 D CB 0.911 41.708 40.800 -0.006 0.000 1.037 162 D HN 0.038 nan 8.370 nan 0.000 0.520 163 K N 2.009 122.383 120.400 -0.044 0.000 2.313 163 K HA 0.157 4.477 4.320 -0.001 0.000 0.197 163 K C 1.803 178.346 176.600 -0.096 0.000 1.061 163 K CA -0.053 56.182 56.287 -0.087 0.000 0.980 163 K CB 0.667 33.042 32.500 -0.209 0.000 0.888 163 K HN 0.208 nan 8.250 nan 0.000 0.502 164 R N 1.238 121.691 120.500 -0.078 0.000 2.070 164 R HA -0.021 4.318 4.340 -0.001 0.000 0.232 164 R C 1.374 177.651 176.300 -0.037 0.000 1.138 164 R CA 0.715 56.777 56.100 -0.063 0.000 0.936 164 R CB -0.525 29.744 30.300 -0.052 0.000 0.839 164 R HN -0.001 nan 8.270 nan 0.000 0.429 165 S N 1.293 116.978 115.700 -0.024 0.000 2.542 165 S HA -0.039 4.430 4.470 -0.001 0.000 0.287 165 S C -1.353 173.244 174.600 -0.004 0.000 1.315 165 S CA -0.964 57.230 58.200 -0.011 0.000 1.037 165 S CB 0.675 63.872 63.200 -0.006 0.000 0.822 165 S HN 0.097 nan 8.310 nan 0.000 0.513 166 P HA -0.095 nan 4.420 nan 0.000 0.222 166 P C 0.906 178.215 177.300 0.015 0.000 1.147 166 P CA 1.104 64.208 63.100 0.007 0.000 0.790 166 P CB 0.094 31.797 31.700 0.005 0.000 0.780 167 E N -0.011 120.198 120.200 0.014 0.000 2.318 167 E HA 0.004 4.353 4.350 -0.001 0.000 0.193 167 E C 2.141 178.759 176.600 0.030 0.000 0.998 167 E CA 0.639 57.051 56.400 0.019 0.000 0.859 167 E CB -0.478 29.230 29.700 0.014 0.000 0.812 167 E HN 0.141 nan 8.360 nan 0.000 0.492 168 G N 1.205 110.021 108.800 0.027 0.000 2.395 168 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.214 168 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.214 168 G C 1.492 176.438 174.900 0.077 0.000 1.177 168 G CA 0.317 45.441 45.100 0.041 0.000 0.794 168 G HN 0.094 nan 8.290 nan 0.000 0.532 169 K N 0.322 120.754 120.400 0.054 0.000 2.103 169 K HA -0.097 4.222 4.320 -0.001 0.000 0.207 169 K C 2.388 179.063 176.600 0.125 0.000 1.048 169 K CA 1.283 57.622 56.287 0.086 0.000 0.930 169 K CB -0.092 32.432 32.500 0.039 0.000 0.716 169 K HN 0.279 nan 8.250 nan 0.000 0.444 170 K N 1.573 122.021 120.400 0.079 0.000 2.025 170 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 170 K C 1.817 178.459 176.600 0.071 0.000 1.049 170 K CA 1.438 57.764 56.287 0.064 0.000 0.933 170 K CB 0.134 32.658 32.500 0.039 0.000 0.714 170 K HN -0.015 nan 8.250 nan 0.000 0.438 171 K N -0.550 119.896 120.400 0.077 0.000 2.097 171 K HA -0.172 4.147 4.320 -0.001 0.000 0.205 171 K C 2.133 178.789 176.600 0.093 0.000 1.050 171 K CA 1.284 57.610 56.287 0.066 0.000 0.938 171 K CB -0.266 32.269 32.500 0.057 0.000 0.718 171 K HN 0.210 nan 8.250 nan 0.000 0.442 172 Y N 2.091 122.405 120.300 0.024 0.000 2.097 172 Y HA -0.227 4.322 4.550 -0.001 0.000 0.282 172 Y C 2.203 178.145 175.900 0.070 0.000 1.152 172 Y CA 1.547 59.671 58.100 0.039 0.000 1.136 172 Y CB -0.038 38.437 38.460 0.025 0.000 0.975 172 Y HN -0.097 nan 8.280 nan 0.000 0.498 173 R N -0.100 120.470 120.500 0.116 0.000 2.105 173 R HA -0.212 4.127 4.340 -0.001 0.000 0.239 173 R C 2.317 178.610 176.300 -0.012 0.000 1.135 173 R CA 1.871 57.994 56.100 0.039 0.000 0.967 173 R CB -0.302 30.050 30.300 0.086 0.000 0.861 173 R HN 0.562 nan 8.270 nan 0.000 0.442 174 Q N -0.271 119.529 119.800 0.001 0.000 2.050 174 Q HA -0.067 4.272 4.340 -0.001 0.000 0.202 174 Q C 1.263 177.262 176.000 -0.002 0.000 0.980 174 Q CA 1.122 56.917 55.803 -0.013 0.000 0.840 174 Q CB -0.306 28.419 28.738 -0.022 0.000 0.898 174 Q HN 0.321 nan 8.270 nan 0.000 0.424 178 T N -1.270 113.420 114.554 0.227 0.000 2.874 178 T HA 0.254 4.603 4.350 -0.001 0.000 0.281 178 T C 1.193 175.929 174.700 0.061 0.000 0.994 178 T CA -0.692 61.492 62.100 0.141 0.000 1.015 178 T CB 1.308 70.253 68.868 0.128 0.000 1.028 178 T HN 0.022 nan 8.240 nan 0.000 0.523 179 I N 0.259 120.703 120.570 -0.210 0.000 2.423 179 I HA -0.016 4.153 4.170 -0.001 0.000 0.254 179 I C 1.567 177.398 176.117 -0.476 0.000 1.151 179 I CA 1.039 62.050 61.300 -0.482 0.000 1.421 179 I CB -0.819 36.821 38.000 -0.599 0.000 1.079 179 I HN 0.717 nan 8.210 nan 0.000 0.431 180 F N 0.385 120.137 119.950 -0.331 0.000 2.293 180 F HA 0.034 4.560 4.527 -0.001 0.000 0.300 180 F C 2.539 178.178 175.800 -0.268 0.000 1.086 180 F CA 1.105 58.745 58.000 -0.599 0.000 1.375 180 F CB -1.462 36.415 39.000 -1.872 0.000 1.045 180 F HN 0.120 nan 8.300 nan 0.000 0.516 181 G N -1.221 107.581 108.800 0.002 0.000 2.421 181 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 181 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 181 G C 1.428 176.475 174.900 0.245 0.000 1.143 181 G CA 0.362 45.662 45.100 0.333 0.000 0.784 181 G HN 0.492 nan 8.290 nan 0.000 0.541 182 W N 1.124 122.193 121.300 -0.386 0.000 2.374 182 W HA 0.044 4.704 4.660 -0.001 0.000 0.288 182 W C 1.740 178.079 176.519 -0.300 0.000 1.218 182 W CA 0.702 57.615 57.345 -0.719 0.000 1.245 182 W CB -0.355 28.178 29.460 -1.545 0.000 1.126 182 W HN 0.136 nan 8.180 nan 0.000 0.545 183 F N 1.003 120.859 119.950 -0.156 0.000 2.451 183 F HA -0.101 4.426 4.527 -0.001 0.000 0.299 183 F C 2.483 178.207 175.800 -0.127 0.000 1.101 183 F CA 1.979 59.835 58.000 -0.239 0.000 1.436 183 F CB -0.549 38.398 39.000 -0.088 0.000 1.074 183 F HN 0.002 nan 8.300 nan 0.000 0.553 184 R N -1.314 119.281 120.500 0.158 0.000 2.393 184 R HA 0.034 4.374 4.340 -0.001 0.000 0.244 184 R C 0.269 176.635 176.300 0.111 0.000 0.920 184 R CA -0.412 55.771 56.100 0.138 0.000 1.076 184 R CB -0.777 29.649 30.300 0.210 0.000 1.119 184 R HN 0.229 nan 8.270 nan 0.000 0.524 185 W N 2.819 124.066 121.300 -0.089 0.000 2.193 185 W HA -0.005 4.654 4.660 -0.001 0.000 0.338 185 W C 0.871 177.347 176.519 -0.071 0.000 1.310 185 W CA 1.395 58.730 57.345 -0.017 0.000 1.243 185 W CB 1.141 30.613 29.460 0.020 0.000 1.165 185 W HN 0.203 nan 8.180 nan 0.000 0.566 186 T N 0.732 114.787 114.554 -0.832 0.000 2.980 186 T HA 0.242 4.591 4.350 -0.001 0.000 0.252 186 T C 1.415 175.294 174.700 -1.369 0.000 0.962 186 T CA 0.580 62.200 62.100 -0.799 0.000 0.932 186 T CB -0.053 68.562 68.868 -0.422 0.000 1.188 186 T HN 1.436 nan 8.240 nan 0.000 0.500 187 G N 1.683 109.330 108.800 -1.922 0.000 2.179 187 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.260 187 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.260 187 G C 0.622 175.272 174.900 -0.416 0.000 0.977 187 G CA 0.436 44.843 45.100 -1.155 0.000 0.641 187 G HN 0.579 nan 8.290 nan 0.000 0.533 188 L N -0.656 120.335 121.223 -0.387 0.000 2.607 188 L HA 0.313 4.653 4.340 -0.001 0.000 0.228 188 L C 0.706 177.498 176.870 -0.130 0.000 1.123 188 L CA 0.284 55.010 54.840 -0.192 0.000 0.890 188 L CB 0.171 42.130 42.059 -0.167 0.000 1.103 188 L HN -0.017 nan 8.230 nan 0.000 0.468 189 K N 0.530 120.844 120.400 -0.144 0.000 2.954 189 K HA 0.347 4.667 4.320 -0.001 0.000 0.171 189 K C -2.544 174.041 176.600 -0.026 0.000 1.079 189 K CA -1.814 54.433 56.287 -0.067 0.000 0.908 189 K CB 0.648 33.115 32.500 -0.055 0.000 1.142 189 K HN -0.193 nan 8.250 nan 0.000 0.613 190 P HA -0.099 nan 4.420 nan 0.000 0.259 190 P C 0.954 178.279 177.300 0.041 0.000 1.163 190 P CA 1.390 64.513 63.100 0.039 0.000 0.760 190 P CB 0.378 32.103 31.700 0.042 0.000 0.762 191 G N 2.958 111.791 108.800 0.055 0.000 2.184 191 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.264 191 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.264 191 G C 0.987 175.922 174.900 0.058 0.000 0.975 191 G CA 0.091 45.216 45.100 0.041 0.000 0.642 191 G HN 0.507 nan 8.290 nan 0.000 0.536 192 K N 0.483 120.927 120.400 0.073 0.000 2.355 192 K HA 0.260 4.580 4.320 -0.001 0.000 0.198 192 K C 0.965 177.652 176.600 0.146 0.000 1.039 192 K CA 0.525 56.873 56.287 0.102 0.000 1.075 192 K CB 0.762 33.307 32.500 0.075 0.000 0.870 192 K HN 0.705 nan 8.250 nan 0.000 0.540 193 E N -0.209 120.087 120.200 0.160 0.000 2.412 193 E HA 0.239 4.588 4.350 -0.001 0.000 0.255 193 E C -0.795 176.017 176.600 0.353 0.000 0.933 193 E CA -1.236 55.320 56.400 0.260 0.000 0.823 193 E CB 0.895 30.740 29.700 0.241 0.000 1.352 193 E HN -0.110 nan 8.360 nan 0.000 0.406 194 F N 2.510 122.663 119.950 0.338 0.000 2.604 194 F HA 0.029 4.555 4.527 -0.001 0.000 0.393 194 F C -2.113 173.842 175.800 0.260 0.000 1.043 194 F CA -1.080 57.092 58.000 0.286 0.000 1.227 194 F CB 0.306 39.524 39.000 0.362 0.000 1.016 194 F HN 0.086 nan 8.300 nan 0.000 0.556 195 P HA 0.004 nan 4.420 nan 0.000 0.267 195 P C -0.870 176.203 177.300 -0.379 0.000 1.205 195 P CA 0.508 63.319 63.100 -0.482 0.000 0.765 195 P CB 0.199 31.579 31.700 -0.532 0.000 0.828 196 H N 1.315 120.410 119.070 0.042 0.000 2.713 196 H HA -0.155 4.401 4.556 -0.001 0.000 0.311 196 H C 1.557 176.949 175.328 0.107 0.000 1.175 196 H CA 0.874 56.986 56.048 0.107 0.000 1.143 196 H CB -1.978 27.838 29.762 0.090 0.000 1.434 196 H HN 0.719 nan 8.280 nan 0.000 0.418 197 G N 0.882 109.700 108.800 0.030 0.000 2.432 197 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.219 197 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.219 197 G C 1.529 175.958 174.900 -0.784 0.000 1.135 197 G CA 1.012 45.808 45.100 -0.508 0.000 0.767 197 G HN 0.623 nan 8.290 nan 0.000 0.550 198 D N 0.815 120.843 120.400 -0.621 0.000 2.123 198 D HA -0.038 4.601 4.640 -0.001 0.000 0.200 198 D C 2.333 178.568 176.300 -0.108 0.000 0.976 198 D CA 1.195 55.016 54.000 -0.299 0.000 0.831 198 D CB -0.724 40.175 40.800 0.164 0.000 0.974 198 D HN 0.247 nan 8.370 nan 0.000 0.469 199 S N 0.358 116.065 115.700 0.012 0.000 2.382 199 S HA -0.080 4.390 4.470 -0.001 0.000 0.228 199 S C 1.841 176.306 174.600 -0.224 0.000 1.027 199 S CA 0.526 58.739 58.200 0.022 0.000 0.991 199 S CB -0.317 63.011 63.200 0.214 0.000 0.823 199 S HN 0.202 nan 8.310 nan 0.000 0.469 200 L N 1.989 122.996 121.223 -0.361 0.000 2.056 200 L HA 0.064 4.403 4.340 -0.001 0.000 0.207 200 L C 2.328 178.934 176.870 -0.440 0.000 1.078 200 L CA 1.805 56.189 54.840 -0.760 0.000 0.749 200 L CB -1.141 40.423 42.059 -0.824 0.000 0.901 200 L HN 0.228 nan 8.230 nan 0.000 0.433 201 A N -1.351 121.343 122.820 -0.211 0.000 1.883 201 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 201 A C 2.398 179.929 177.584 -0.088 0.000 1.186 201 A CA 2.115 54.057 52.037 -0.157 0.000 0.624 201 A CB -1.046 17.384 19.000 -0.950 0.000 0.822 201 A HN 0.522 nan 8.150 nan 0.000 0.444 202 S N -0.663 114.965 115.700 -0.119 0.000 2.399 202 S HA -0.108 4.362 4.470 -0.001 0.000 0.231 202 S C 1.798 176.317 174.600 -0.136 0.000 1.022 202 S CA 1.268 59.420 58.200 -0.080 0.000 0.983 202 S CB -0.381 62.816 63.200 -0.005 0.000 0.803 202 S HN 0.419 nan 8.310 nan 0.000 0.480 203 L N 0.610 121.687 121.223 -0.245 0.000 2.042 203 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 203 L C 1.813 178.483 176.870 -0.334 0.000 1.076 203 L CA 1.739 56.379 54.840 -0.333 0.000 0.749 203 L CB -0.638 41.029 42.059 -0.654 0.000 0.893 203 L HN 0.203 nan 8.230 nan 0.000 0.432 204 F N -0.718 119.066 119.950 -0.277 0.000 2.113 204 F HA -0.182 4.344 4.527 -0.001 0.000 0.297 204 F C 2.860 178.486 175.800 -0.291 0.000 1.103 204 F CA 1.498 59.340 58.000 -0.264 0.000 1.248 204 F CB -1.151 37.701 39.000 -0.246 0.000 0.999 204 F HN 0.257 nan 8.300 nan 0.000 0.475 205 S N -0.707 114.808 115.700 -0.309 0.000 2.436 205 S HA -0.088 4.381 4.470 -0.001 0.000 0.228 205 S C 1.461 176.015 174.600 -0.078 0.000 1.014 205 S CA 1.153 59.052 58.200 -0.500 0.000 0.950 205 S CB -0.444 61.919 63.200 -1.395 0.000 0.784 205 S HN 0.546 nan 8.310 nan 0.000 0.504 206 E N 0.357 120.529 120.200 -0.046 0.000 2.413 206 E HA 0.181 4.530 4.350 -0.001 0.000 0.203 206 E C 1.480 178.116 176.600 0.059 0.000 0.957 206 E CA 0.345 56.767 56.400 0.036 0.000 0.950 206 E CB 0.268 30.012 29.700 0.073 0.000 0.957 206 E HN 0.653 nan 8.360 nan 0.000 0.497 207 E N 0.336 120.600 120.200 0.107 0.000 2.756 207 E HA 0.155 4.505 4.350 -0.001 0.000 0.192 207 E C 2.000 178.817 176.600 0.362 0.000 1.022 207 E CA -0.136 56.456 56.400 0.321 0.000 1.224 207 E CB 0.290 30.246 29.700 0.426 0.000 1.252 207 E HN -0.018 nan 8.360 nan 0.000 0.494 208 I N 1.014 121.700 120.570 0.192 0.000 2.142 208 I HA -0.280 3.890 4.170 -0.001 0.000 0.240 208 I C 2.505 178.846 176.117 0.373 0.000 1.078 208 I CA 1.458 62.885 61.300 0.212 0.000 1.343 208 I CB -0.227 37.733 38.000 -0.068 0.000 1.046 208 I HN 0.157 nan 8.210 nan 0.000 0.405 209 Y N 2.025 122.424 120.300 0.165 0.000 2.184 209 Y HA -0.091 4.458 4.550 -0.001 0.000 0.290 209 Y C -0.544 175.415 175.900 0.099 0.000 1.129 209 Y CA 1.372 59.569 58.100 0.161 0.000 1.144 209 Y CB -1.510 36.899 38.460 -0.085 0.000 0.995 209 Y HN 0.081 nan 8.280 nan 0.000 0.513 210 P HA -0.135 nan 4.420 nan 0.000 0.216 210 P C 0.483 177.624 177.300 -0.265 0.000 1.153 210 P CA 1.792 64.720 63.100 -0.287 0.000 0.848 210 P CB -0.080 31.234 31.700 -0.643 0.000 0.787 211 F N -1.662 118.418 119.950 0.216 0.000 2.684 211 F HA 0.162 4.689 4.527 -0.001 0.000 0.298 211 F C 1.783 177.736 175.800 0.254 0.000 1.120 211 F CA -0.934 57.164 58.000 0.164 0.000 1.332 211 F CB -1.686 37.352 39.000 0.063 0.000 0.986 211 F HN 0.077 nan 8.300 nan 0.000 0.524 212 C N -2.029 117.519 119.300 0.414 0.000 2.403 212 C HA -0.151 4.309 4.460 -0.001 0.000 0.277 212 C C 2.388 177.556 174.990 0.296 0.000 1.248 212 C CA 0.774 60.010 59.018 0.362 0.000 1.762 212 C CB -1.514 26.364 27.740 0.230 0.000 2.014 212 C HN 0.325 nan 8.230 nan 0.000 0.486 213 V N 1.804 121.909 119.914 0.318 0.000 2.343 213 V HA -0.213 3.907 4.120 -0.001 0.000 0.247 213 V C 2.917 179.140 176.094 0.215 0.000 1.051 213 V CA 2.379 64.861 62.300 0.302 0.000 1.036 213 V CB -0.715 31.226 31.823 0.196 0.000 0.654 213 V HN 0.609 nan 8.190 nan 0.000 0.451 214 K N -1.079 119.401 120.400 0.133 0.000 2.097 214 K HA -0.174 4.146 4.320 -0.001 0.000 0.206 214 K C 2.154 178.710 176.600 -0.073 0.000 1.049 214 K CA 1.741 58.013 56.287 -0.026 0.000 0.933 214 K CB -0.320 32.080 32.500 -0.166 0.000 0.717 214 K HN 0.453 nan 8.250 nan 0.000 0.442 215 Y N -0.516 119.825 120.300 0.068 0.000 2.200 215 Y HA -0.238 4.311 4.550 -0.001 0.000 0.290 215 Y C 2.319 178.200 175.900 -0.032 0.000 1.137 215 Y CA 1.228 59.335 58.100 0.011 0.000 1.163 215 Y CB -0.636 37.840 38.460 0.027 0.000 0.988 215 Y HN 0.097 nan 8.280 nan 0.000 0.518 216 Y N 0.193 120.481 120.300 -0.021 0.000 2.145 216 Y HA -0.249 4.300 4.550 -0.001 0.000 0.286 216 Y C 2.441 178.319 175.900 -0.036 0.000 1.145 216 Y CA 1.323 59.345 58.100 -0.129 0.000 1.148 216 Y CB -0.677 37.660 38.460 -0.205 0.000 0.981 216 Y HN 0.051 nan 8.280 nan 0.000 0.507 217 A N 0.063 122.913 122.820 0.050 0.000 1.902 217 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 217 A C 2.236 179.757 177.584 -0.105 0.000 1.181 217 A CA 1.900 53.917 52.037 -0.033 0.000 0.623 217 A CB -0.944 18.072 19.000 0.027 0.000 0.818 217 A HN 0.657 nan 8.150 nan 0.000 0.443 218 E N -0.144 120.009 120.200 -0.079 0.000 2.077 218 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 218 E C 2.029 178.569 176.600 -0.099 0.000 0.989 218 E CA 1.044 57.398 56.400 -0.077 0.000 0.800 218 E CB -0.252 29.419 29.700 -0.050 0.000 0.746 218 E HN 0.546 nan 8.360 nan 0.000 0.452 219 A N 0.482 123.218 122.820 -0.140 0.000 2.067 219 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 219 A C 2.042 179.494 177.584 -0.219 0.000 1.158 219 A CA 0.954 52.888 52.037 -0.172 0.000 0.661 219 A CB -0.190 18.684 19.000 -0.210 0.000 0.801 219 A HN 0.224 nan 8.150 nan 0.000 0.452 220 Q N -0.162 119.470 119.800 -0.279 0.000 2.096 220 Q HA -0.014 4.325 4.340 -0.001 0.000 0.197 220 Q C 2.092 178.012 176.000 -0.132 0.000 0.964 220 Q CA 1.034 56.695 55.803 -0.237 0.000 0.838 220 Q CB -0.394 28.189 28.738 -0.258 0.000 0.906 220 Q HN 0.677 nan 8.270 nan 0.000 0.444 221 R N 0.863 121.298 120.500 -0.109 0.000 2.152 221 R HA -0.114 4.225 4.340 -0.001 0.000 0.232 221 R C 0.417 176.677 176.300 -0.067 0.000 1.117 221 R CA 1.114 57.169 56.100 -0.075 0.000 0.981 221 R CB -0.029 30.231 30.300 -0.066 0.000 0.870 221 R HN 0.221 nan 8.270 nan 0.000 0.451 222 D N 0.228 120.583 120.400 -0.075 0.000 2.352 222 D HA 0.196 4.835 4.640 -0.001 0.000 0.236 222 D C 0.779 177.043 176.300 -0.060 0.000 1.148 222 D CA 0.607 54.570 54.000 -0.062 0.000 0.844 222 D CB -0.075 40.688 40.800 -0.060 0.000 0.933 222 D HN 0.159 nan 8.370 nan 0.000 0.507 223 L N 0.000 121.185 121.223 -0.064 0.000 2.949 223 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 223 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 223 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502