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 2cdm_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSHXVLTRQD IGRAASFYXX XXXXXXXXXX XASEWQGKGA EELGLSGEVD DATA SEQUENCE SKRFRELLAG NIGEGHRIXR SATRQDSKER IGLDLTFSAP KSVSLQALVA DATA SEQUENCE GDAEIIKAHD RAVARTLEQA EARAQARQKI QGKTRIETTG NLVIGKFRHE DATA SEQUENCE TSRERDPQLH THAVILNXTK RSDGQWRALK NDEIVKATRY LGAVYNAELA DATA SEQUENCE HELQKLGYQL RYGKDGNFDL AHIDRQQIEG FSKRTEQIAE WYAARGLDPN DATA SEQUENCE SVSLEQKQAA KVLSRAKKTS VDREALRAEW QATAKELGID FS 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.746 176.870 -0.207 0.000 1.165 2 L CA 0.000 54.619 54.840 -0.369 0.000 0.813 2 L CB 0.000 41.824 42.059 -0.392 0.000 0.961 3 S N 2.324 117.899 115.700 -0.209 0.000 2.566 3 S HA 0.834 5.304 4.470 0.000 0.000 0.298 3 S C -0.739 173.840 174.600 -0.035 0.000 1.083 3 S CA -0.724 57.425 58.200 -0.085 0.000 0.978 3 S CB 2.144 65.284 63.200 -0.101 0.000 1.073 3 S HN 0.796 nan 8.310 nan 0.000 0.491 7 L N 4.887 126.172 121.223 0.103 0.000 2.276 7 L HA 0.797 5.137 4.340 0.000 0.000 0.286 7 L C 0.780 177.685 176.870 0.058 0.000 1.061 7 L CA 0.566 55.462 54.840 0.093 0.000 0.807 7 L CB 1.683 43.823 42.059 0.136 0.000 1.177 7 L HN 0.972 nan 8.230 nan 0.000 0.429 8 T N -0.155 114.420 114.554 0.036 0.000 2.948 8 T HA 0.414 4.764 4.350 0.000 0.000 0.285 8 T C 1.135 175.835 174.700 0.001 0.000 1.019 8 T CA -0.737 61.374 62.100 0.019 0.000 1.013 8 T CB 1.298 70.175 68.868 0.015 0.000 1.117 8 T HN 0.437 nan 8.240 nan 0.000 0.533 9 R N 0.672 121.169 120.500 -0.005 0.000 2.139 9 R HA -0.170 4.170 4.340 0.000 0.000 0.243 9 R C 2.534 178.818 176.300 -0.027 0.000 1.145 9 R CA 2.275 58.364 56.100 -0.018 0.000 0.976 9 R CB -0.764 29.527 30.300 -0.015 0.000 0.866 9 R HN 0.879 nan 8.270 nan 0.000 0.449 10 Q N -0.807 118.980 119.800 -0.022 0.000 2.437 10 Q HA -0.125 4.215 4.340 0.000 0.000 0.210 10 Q C 0.106 176.082 176.000 -0.041 0.000 0.972 10 Q CA 1.441 57.227 55.803 -0.028 0.000 0.903 10 Q CB 0.147 28.873 28.738 -0.021 0.000 0.967 10 Q HN 0.331 nan 8.270 nan 0.000 0.486 11 D N 0.744 121.120 120.400 -0.040 0.000 2.328 11 D HA 0.098 4.738 4.640 0.000 0.000 0.221 11 D C 1.317 177.562 176.300 -0.092 0.000 1.072 11 D CA -0.032 53.933 54.000 -0.059 0.000 0.850 11 D CB 0.224 41.010 40.800 -0.024 0.000 0.922 11 D HN 0.312 nan 8.370 nan 0.000 0.516 12 I N 0.693 121.213 120.570 -0.083 0.000 2.756 12 I HA -0.105 4.065 4.170 0.000 0.000 0.262 12 I C 2.027 178.073 176.117 -0.119 0.000 1.225 12 I CA 0.750 61.989 61.300 -0.103 0.000 1.472 12 I CB 0.318 38.267 38.000 -0.084 0.000 1.094 12 I HN -0.036 nan 8.210 nan 0.000 0.454 13 G N -0.175 108.555 108.800 -0.117 0.000 2.439 13 G HA2 -0.164 3.796 3.960 0.000 0.000 0.212 13 G HA3 -0.164 3.796 3.960 0.000 0.000 0.212 13 G C 1.742 176.529 174.900 -0.189 0.000 1.199 13 G CA 0.177 45.202 45.100 -0.124 0.000 0.807 13 G HN 0.226 nan 8.290 nan 0.000 0.537 14 R N 0.568 120.932 120.500 -0.227 0.000 2.081 14 R HA 0.001 4.341 4.340 0.000 0.000 0.235 14 R C 2.704 178.593 176.300 -0.685 0.000 1.131 14 R CA 1.403 57.281 56.100 -0.370 0.000 0.960 14 R CB -0.332 29.791 30.300 -0.296 0.000 0.856 14 R HN 0.290 nan 8.270 nan 0.000 0.436 15 A N -0.051 122.469 122.820 -0.499 0.000 2.119 15 A HA 0.037 4.357 4.320 0.000 0.000 0.217 15 A C 1.941 179.422 177.584 -0.172 0.000 1.153 15 A CA 1.323 53.089 52.037 -0.451 0.000 0.692 15 A CB -0.181 18.811 19.000 -0.014 0.000 0.799 15 A HN 0.481 nan 8.150 nan 0.000 0.458 16 A N -0.301 122.408 122.820 -0.185 0.000 2.220 16 A HA 0.208 4.528 4.320 0.000 0.000 0.211 16 A C 2.088 179.632 177.584 -0.067 0.000 1.176 16 A CA 1.131 53.159 52.037 -0.015 0.000 0.834 16 A CB -0.451 18.524 19.000 -0.042 0.000 0.868 16 A HN 0.818 nan 8.150 nan 0.000 0.488 17 S N -1.109 114.448 115.700 -0.237 0.000 2.603 17 S HA 0.058 4.528 4.470 0.000 0.000 0.220 17 S C 1.422 175.903 174.600 -0.198 0.000 0.967 17 S CA 0.195 58.273 58.200 -0.203 0.000 0.920 17 S CB -0.964 62.089 63.200 -0.244 0.000 0.773 17 S HN 0.458 nan 8.310 nan 0.000 0.529 18 F N 0.590 120.407 119.950 -0.222 0.000 2.269 18 F HA 0.067 4.594 4.527 0.000 0.000 0.301 18 F C 1.577 177.099 175.800 -0.463 0.000 1.082 18 F CA 0.318 58.093 58.000 -0.375 0.000 1.360 18 F CB -0.229 38.319 39.000 -0.755 0.000 1.041 18 F HN 0.288 nan 8.300 nan 0.000 0.512 34 S N 0.293 115.881 115.700 -0.187 0.000 2.502 34 S HA 0.691 5.161 4.470 0.000 0.000 0.304 34 S C -0.930 173.458 174.600 -0.353 0.000 1.097 34 S CA -0.289 57.717 58.200 -0.323 0.000 1.045 34 S CB 1.818 64.936 63.200 -0.136 0.000 1.019 34 S HN 0.434 nan 8.310 nan 0.000 0.481 35 E N 1.100 120.994 120.200 -0.511 0.000 2.321 35 E HA 0.381 4.731 4.350 0.000 0.000 0.278 35 E C -1.745 174.611 176.600 -0.407 0.000 0.902 35 E CA -0.473 55.719 56.400 -0.347 0.000 0.758 35 E CB 0.983 30.566 29.700 -0.195 0.000 1.213 35 E HN 0.599 nan 8.360 nan 0.000 0.426 36 W N 2.486 123.687 121.300 -0.164 0.000 2.202 36 W HA 0.359 5.019 4.660 0.000 0.000 0.332 36 W C 0.350 176.814 176.519 -0.092 0.000 1.263 36 W CA -0.025 57.248 57.345 -0.121 0.000 1.223 36 W CB 0.958 30.383 29.460 -0.059 0.000 1.128 36 W HN 0.422 nan 8.180 nan 0.000 0.573 37 Q N 1.587 121.529 119.800 0.238 0.000 2.418 37 Q HA 0.645 4.985 4.340 0.000 0.000 0.282 37 Q C -0.579 175.503 176.000 0.138 0.000 1.044 37 Q CA -0.571 55.309 55.803 0.127 0.000 0.813 37 Q CB 2.324 31.088 28.738 0.043 0.000 1.428 37 Q HN 0.746 nan 8.270 nan 0.000 0.402 38 G N 1.850 110.705 108.800 0.092 0.000 2.535 38 G HA2 -0.087 3.873 3.960 0.000 0.000 0.662 38 G HA3 -0.087 3.873 3.960 0.000 0.000 0.662 38 G C -0.537 174.403 174.900 0.068 0.000 1.417 38 G CA -0.292 44.860 45.100 0.086 0.000 0.866 38 G HN 0.631 nan 8.290 nan 0.000 0.647 39 K N 0.621 121.057 120.400 0.059 0.000 2.097 39 K HA -0.043 4.277 4.320 0.000 0.000 0.206 39 K C 2.738 179.381 176.600 0.071 0.000 1.049 39 K CA 1.799 58.114 56.287 0.047 0.000 0.933 39 K CB -0.123 32.395 32.500 0.031 0.000 0.717 39 K HN 0.701 nan 8.250 nan 0.000 0.442 40 G N 1.414 110.281 108.800 0.110 0.000 2.459 40 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 40 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 40 G C 1.661 176.647 174.900 0.144 0.000 1.183 40 G CA 1.114 46.345 45.100 0.218 0.000 0.776 40 G HN 0.371 nan 8.290 nan 0.000 0.552 41 A N 0.958 123.806 122.820 0.046 0.000 1.865 41 A HA -0.069 4.251 4.320 0.000 0.000 0.217 41 A C 2.177 179.695 177.584 -0.110 0.000 1.191 41 A CA 2.057 54.029 52.037 -0.109 0.000 0.623 41 A CB -0.538 18.412 19.000 -0.082 0.000 0.826 41 A HN 0.481 nan 8.150 nan 0.000 0.444 42 E N -0.320 119.863 120.200 -0.028 0.000 2.085 42 E HA -0.234 4.116 4.350 0.000 0.000 0.194 42 E C 1.963 178.559 176.600 -0.007 0.000 0.994 42 E CA 1.448 57.836 56.400 -0.019 0.000 0.801 42 E CB -0.245 29.461 29.700 0.009 0.000 0.743 42 E HN 0.730 nan 8.360 nan 0.000 0.453 43 E N 0.324 120.546 120.200 0.036 0.000 2.265 43 E HA -0.130 4.220 4.350 0.000 0.000 0.196 43 E C 1.797 178.443 176.600 0.077 0.000 0.996 43 E CA 0.546 56.990 56.400 0.073 0.000 0.832 43 E CB 0.054 29.827 29.700 0.122 0.000 0.756 43 E HN 0.275 nan 8.360 nan 0.000 0.491 44 L N -0.682 120.553 121.223 0.019 0.000 2.591 44 L HA 0.145 4.485 4.340 0.000 0.000 0.228 44 L C 1.186 177.995 176.870 -0.102 0.000 1.133 44 L CA 0.282 55.090 54.840 -0.054 0.000 0.880 44 L CB 0.208 42.161 42.059 -0.177 0.000 1.033 44 L HN 0.223 nan 8.230 nan 0.000 0.450 45 G N 0.986 109.730 108.800 -0.093 0.000 2.149 45 G HA2 -0.258 3.702 3.960 0.000 0.000 0.235 45 G HA3 -0.258 3.702 3.960 0.000 0.000 0.235 45 G C -0.081 174.726 174.900 -0.156 0.000 1.018 45 G CA -0.294 44.753 45.100 -0.088 0.000 0.728 45 G HN 0.221 nan 8.290 nan 0.000 0.508 46 L N 1.604 122.658 121.223 -0.282 0.000 2.265 46 L HA 0.709 5.050 4.340 0.000 0.000 0.289 46 L C 0.456 177.159 176.870 -0.278 0.000 1.033 46 L CA -0.050 54.478 54.840 -0.521 0.000 0.814 46 L CB 1.700 43.004 42.059 -1.257 0.000 1.203 46 L HN 0.526 nan 8.230 nan 0.000 0.423 47 S N 1.590 117.284 115.700 -0.009 0.000 2.543 47 S HA 0.914 5.384 4.470 0.000 0.000 0.274 47 S C -0.280 174.464 174.600 0.241 0.000 1.149 47 S CA -0.120 58.178 58.200 0.162 0.000 0.866 47 S CB 2.019 65.262 63.200 0.070 0.000 1.111 47 S HN 1.182 nan 8.310 nan 0.000 0.457 48 G N 1.559 110.489 108.800 0.217 0.000 2.545 48 G HA2 -0.055 3.905 3.960 0.000 0.000 0.216 48 G HA3 -0.055 3.905 3.960 0.000 0.000 0.216 48 G C -0.410 174.558 174.900 0.114 0.000 1.314 48 G CA -0.124 45.060 45.100 0.140 0.000 0.906 48 G HN 1.206 nan 8.290 nan 0.000 0.563 49 E N -0.736 119.502 120.200 0.062 0.000 2.437 49 E HA 0.309 4.660 4.350 0.000 0.000 0.263 49 E C 0.377 176.935 176.600 -0.071 0.000 1.030 49 E CA -0.188 56.207 56.400 -0.008 0.000 0.934 49 E CB 0.584 30.316 29.700 0.053 0.000 0.943 49 E HN 0.518 nan 8.360 nan 0.000 0.444 50 V N 4.862 124.596 119.914 -0.301 0.000 2.387 50 V HA -0.026 4.095 4.120 0.000 0.000 0.260 50 V C 0.099 176.086 176.094 -0.180 0.000 1.054 50 V CA -0.037 61.896 62.300 -0.612 0.000 0.967 50 V CB 0.702 31.926 31.823 -1.000 0.000 1.036 50 V HN 0.715 nan 8.190 nan 0.000 0.481 51 D N 3.798 124.223 120.400 0.042 0.000 2.417 51 D HA 0.051 4.692 4.640 0.000 0.000 0.250 51 D C 1.425 177.649 176.300 -0.126 0.000 1.166 51 D CA 0.573 54.566 54.000 -0.012 0.000 0.881 51 D CB 1.271 42.149 40.800 0.130 0.000 1.164 51 D HN 0.593 nan 8.370 nan 0.000 0.467 52 S N 3.379 118.838 115.700 -0.403 0.000 2.428 52 S HA -0.166 4.304 4.470 0.000 0.000 0.230 52 S C 1.771 176.352 174.600 -0.031 0.000 1.014 52 S CA 0.570 58.555 58.200 -0.357 0.000 0.957 52 S CB -0.145 62.692 63.200 -0.604 0.000 0.784 52 S HN 0.568 nan 8.310 nan 0.000 0.499 53 K N 1.179 121.570 120.400 -0.014 0.000 2.025 53 K HA -0.005 4.315 4.320 0.000 0.000 0.207 53 K C 2.509 179.156 176.600 0.079 0.000 1.049 53 K CA 1.035 57.339 56.287 0.028 0.000 0.933 53 K CB -0.152 32.361 32.500 0.020 0.000 0.714 53 K HN 0.216 nan 8.250 nan 0.000 0.438 54 R N 0.191 120.772 120.500 0.135 0.000 2.081 54 R HA -0.097 4.243 4.340 0.000 0.000 0.235 54 R C 1.952 178.437 176.300 0.308 0.000 1.131 54 R CA 1.641 57.859 56.100 0.196 0.000 0.960 54 R CB -0.800 29.652 30.300 0.254 0.000 0.856 54 R HN 0.346 nan 8.270 nan 0.000 0.436 55 F N 0.551 120.626 119.950 0.208 0.000 2.095 55 F HA -0.226 4.301 4.527 0.000 0.000 0.298 55 F C 2.090 177.967 175.800 0.128 0.000 1.104 55 F CA 1.537 59.674 58.000 0.229 0.000 1.232 55 F CB -0.022 39.051 39.000 0.121 0.000 0.987 55 F HN -0.010 nan 8.300 nan 0.000 0.475 56 R N 0.296 120.798 120.500 0.003 0.000 2.081 56 R HA -0.181 4.159 4.340 0.000 0.000 0.235 56 R C 2.038 178.284 176.300 -0.090 0.000 1.131 56 R CA 1.952 57.982 56.100 -0.118 0.000 0.960 56 R CB -0.459 29.812 30.300 -0.048 0.000 0.856 56 R HN 0.428 nan 8.270 nan 0.000 0.436 57 E N 0.616 120.803 120.200 -0.020 0.000 2.051 57 E HA -0.186 4.164 4.350 0.000 0.000 0.192 57 E C 2.020 178.594 176.600 -0.043 0.000 0.991 57 E CA 1.192 57.578 56.400 -0.024 0.000 0.799 57 E CB -0.117 29.582 29.700 -0.002 0.000 0.748 57 E HN 0.260 nan 8.360 nan 0.000 0.449 58 L N 0.641 121.853 121.223 -0.018 0.000 2.093 58 L HA -0.178 4.162 4.340 0.000 0.000 0.208 58 L C 2.414 179.242 176.870 -0.071 0.000 1.085 58 L CA 0.688 55.512 54.840 -0.027 0.000 0.755 58 L CB -0.356 41.749 42.059 0.076 0.000 0.904 58 L HN 0.172 nan 8.230 nan 0.000 0.435 59 L N -0.141 120.981 121.223 -0.169 0.000 2.079 59 L HA -0.218 4.122 4.340 0.000 0.000 0.210 59 L C 2.625 179.430 176.870 -0.108 0.000 1.081 59 L CA 1.266 55.986 54.840 -0.200 0.000 0.752 59 L CB -0.609 41.245 42.059 -0.342 0.000 0.896 59 L HN 0.273 nan 8.230 nan 0.000 0.433 60 A N -0.851 121.913 122.820 -0.093 0.000 2.208 60 A HA 0.245 4.565 4.320 0.000 0.000 0.209 60 A C 1.752 179.309 177.584 -0.045 0.000 1.161 60 A CA 0.808 52.808 52.037 -0.061 0.000 0.782 60 A CB -0.372 18.595 19.000 -0.055 0.000 0.816 60 A HN 0.553 nan 8.150 nan 0.000 0.477 61 G N -0.429 108.341 108.800 -0.051 0.000 2.157 61 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 61 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 61 G C 0.149 175.013 174.900 -0.060 0.000 0.979 61 G CA 0.254 45.325 45.100 -0.047 0.000 0.650 61 G HN 0.685 nan 8.290 nan 0.000 0.529 62 N N 0.471 119.135 118.700 -0.059 0.000 2.968 62 N HA 0.354 5.094 4.740 0.000 0.000 0.271 62 N C 1.678 177.135 175.510 -0.088 0.000 1.174 62 N CA -0.220 52.796 53.050 -0.056 0.000 1.096 62 N CB -0.172 38.292 38.487 -0.038 0.000 1.403 62 N HN 0.434 nan 8.380 nan 0.000 0.522 63 I N 2.029 122.514 120.570 -0.142 0.000 2.756 63 I HA -0.045 4.125 4.170 0.000 0.000 0.262 63 I C 1.177 177.206 176.117 -0.147 0.000 1.225 63 I CA 0.957 62.111 61.300 -0.243 0.000 1.472 63 I CB -0.248 37.446 38.000 -0.510 0.000 1.094 63 I HN 0.672 nan 8.210 nan 0.000 0.454 64 G N 1.653 110.418 108.800 -0.059 0.000 2.539 64 G HA2 -0.365 3.595 3.960 0.000 0.000 0.256 64 G HA3 -0.365 3.595 3.960 0.000 0.000 0.256 64 G C 0.151 175.060 174.900 0.015 0.000 1.233 64 G CA 0.167 45.255 45.100 -0.021 0.000 0.936 64 G HN 0.852 nan 8.290 nan 0.000 0.571 65 E N -1.110 119.082 120.200 -0.014 0.000 2.131 65 E HA 0.049 4.399 4.350 0.000 0.000 0.166 65 E C 1.109 177.640 176.600 -0.115 0.000 1.514 65 E CA 1.266 57.647 56.400 -0.031 0.000 0.646 65 E CB -2.012 27.683 29.700 -0.009 0.000 1.051 65 E HN 2.772 nan 8.360 nan 0.000 0.315 66 G N 1.311 110.033 108.800 -0.129 0.000 2.272 66 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 66 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 66 G C -0.356 174.308 174.900 -0.393 0.000 1.067 66 G CA 0.410 45.380 45.100 -0.218 0.000 0.902 66 G HN 0.756 nan 8.290 nan 0.000 0.500 67 H N -0.877 118.190 119.070 -0.005 0.000 2.806 67 H HA 0.420 4.976 4.556 0.000 0.000 0.367 67 H C 0.762 176.088 175.328 -0.004 0.000 1.136 67 H CA -0.921 55.131 56.048 0.007 0.000 1.178 67 H CB 1.361 31.114 29.762 -0.015 0.000 1.718 67 H HN 0.345 nan 8.280 nan 0.000 0.540 68 R N 1.007 121.596 120.500 0.149 0.000 2.698 68 R HA 0.052 4.392 4.340 0.000 0.000 0.266 68 R C 0.815 177.151 176.300 0.060 0.000 1.026 68 R CA -0.243 55.905 56.100 0.081 0.000 1.102 68 R CB 0.474 30.820 30.300 0.076 0.000 0.978 68 R HN 0.454 nan 8.270 nan 0.000 0.436 72 S N 0.319 116.030 115.700 0.019 0.000 2.469 72 S HA -0.070 4.400 4.470 0.000 0.000 0.238 72 S C 1.655 176.264 174.600 0.015 0.000 0.998 72 S CA 1.032 59.241 58.200 0.015 0.000 0.957 72 S CB 0.108 63.318 63.200 0.016 0.000 0.764 72 S HN 0.355 nan 8.310 nan 0.000 0.514 73 A N 1.131 123.962 122.820 0.018 0.000 2.291 73 A HA 0.335 4.655 4.320 0.000 0.000 0.220 73 A C 0.714 178.308 177.584 0.016 0.000 1.262 73 A CA -0.072 51.975 52.037 0.017 0.000 0.867 73 A CB -0.703 18.308 19.000 0.019 0.000 0.888 73 A HN 0.420 nan 8.150 nan 0.000 0.487 74 T N 1.447 116.010 114.554 0.015 0.000 2.794 74 T HA 0.272 4.622 4.350 0.000 0.000 0.296 74 T C 0.449 175.156 174.700 0.012 0.000 0.949 74 T CA -0.298 61.811 62.100 0.014 0.000 1.101 74 T CB 0.516 69.392 68.868 0.014 0.000 0.905 74 T HN 0.477 nan 8.240 nan 0.000 0.516 75 R N 2.529 123.036 120.500 0.012 0.000 2.640 75 R HA 0.000 4.341 4.340 0.000 0.000 0.270 75 R C 1.596 177.901 176.300 0.008 0.000 1.024 75 R CA -0.197 55.909 56.100 0.010 0.000 1.085 75 R CB 0.377 30.683 30.300 0.010 0.000 0.963 75 R HN 0.598 nan 8.270 nan 0.000 0.426 76 Q N 1.830 121.634 119.800 0.007 0.000 2.291 76 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 76 Q C 1.046 177.049 176.000 0.005 0.000 0.970 76 Q CA 1.392 57.199 55.803 0.005 0.000 0.876 76 Q CB 0.058 28.799 28.738 0.004 0.000 0.935 76 Q HN 0.685 nan 8.270 nan 0.000 0.455 77 D N -0.252 120.152 120.400 0.006 0.000 2.183 77 D HA -0.047 4.593 4.640 0.000 0.000 0.203 77 D C 0.422 176.726 176.300 0.007 0.000 0.969 77 D CA 0.324 54.328 54.000 0.006 0.000 0.842 77 D CB -0.134 40.670 40.800 0.007 0.000 0.957 77 D HN -0.150 nan 8.370 nan 0.000 0.484 78 S N -0.253 115.453 115.700 0.009 0.000 2.672 78 S HA 0.335 4.805 4.470 0.000 0.000 0.276 78 S C 0.170 174.776 174.600 0.010 0.000 1.207 78 S CA -0.888 57.318 58.200 0.011 0.000 1.002 78 S CB 1.464 64.672 63.200 0.013 0.000 0.998 78 S HN 0.064 nan 8.310 nan 0.000 0.542 79 K N 1.754 122.161 120.400 0.011 0.000 2.174 79 K HA 0.211 4.531 4.320 0.000 0.000 0.275 79 K C 0.234 176.842 176.600 0.012 0.000 1.015 79 K CA -0.476 55.817 56.287 0.010 0.000 0.933 79 K CB 0.593 33.099 32.500 0.010 0.000 1.025 79 K HN 0.722 nan 8.250 nan 0.000 0.463 80 E N 2.711 122.917 120.200 0.009 0.000 2.343 80 E HA 0.117 4.467 4.350 0.000 0.000 0.269 80 E C -0.798 175.811 176.600 0.015 0.000 1.047 80 E CA -0.645 55.762 56.400 0.012 0.000 0.874 80 E CB 0.902 30.606 29.700 0.007 0.000 1.033 80 E HN 0.336 nan 8.360 nan 0.000 0.409 81 R N 2.727 123.240 120.500 0.023 0.000 2.265 81 R HA 0.249 4.589 4.340 0.000 0.000 0.328 81 R C 0.748 177.066 176.300 0.031 0.000 0.969 81 R CA -0.241 55.878 56.100 0.032 0.000 0.832 81 R CB 0.661 30.987 30.300 0.043 0.000 1.139 81 R HN 0.738 nan 8.270 nan 0.000 0.457 82 I N -1.329 119.257 120.570 0.027 0.000 3.226 82 I HA 0.343 4.513 4.170 0.000 0.000 0.277 82 I C 0.721 176.866 176.117 0.047 0.000 1.243 82 I CA 0.188 61.498 61.300 0.016 0.000 1.459 82 I CB 0.382 38.372 38.000 -0.016 0.000 1.093 82 I HN 0.610 nan 8.210 nan 0.000 0.453 83 G N 1.244 110.093 108.800 0.080 0.000 2.317 83 G HA2 0.437 4.397 3.960 0.000 0.000 0.293 83 G HA3 0.437 4.397 3.960 0.000 0.000 0.293 83 G C -2.363 172.618 174.900 0.134 0.000 1.287 83 G CA -0.592 44.582 45.100 0.122 0.000 0.850 83 G HN 0.119 nan 8.290 nan 0.000 0.515 84 L N 0.806 122.123 121.223 0.158 0.000 2.441 84 L HA 0.688 5.028 4.340 0.000 0.000 0.270 84 L C -1.352 175.622 176.870 0.173 0.000 0.973 84 L CA -0.680 54.252 54.840 0.154 0.000 0.842 84 L CB 1.917 44.055 42.059 0.131 0.000 1.239 84 L HN 0.558 nan 8.230 nan 0.000 0.406 85 D N 5.231 125.738 120.400 0.180 0.000 2.316 85 D HA 0.324 4.964 4.640 0.000 0.000 0.245 85 D C -0.987 175.385 176.300 0.119 0.000 1.171 85 D CA 0.112 54.213 54.000 0.168 0.000 0.856 85 D CB 0.738 41.669 40.800 0.217 0.000 1.090 85 D HN 0.565 nan 8.370 nan 0.000 0.476 86 L N 3.522 124.791 121.223 0.076 0.000 2.287 86 L HA 0.351 4.691 4.340 0.000 0.000 0.287 86 L C 0.212 176.989 176.870 -0.154 0.000 1.022 86 L CA -0.573 54.229 54.840 -0.065 0.000 0.814 86 L CB 1.795 43.801 42.059 -0.089 0.000 1.217 86 L HN 0.251 nan 8.230 nan 0.000 0.420 87 T N 3.400 117.792 114.554 -0.269 0.000 2.756 87 T HA 0.486 4.836 4.350 0.000 0.000 0.290 87 T C -0.430 174.021 174.700 -0.414 0.000 0.985 87 T CA -0.255 61.685 62.100 -0.266 0.000 0.955 87 T CB 0.265 68.999 68.868 -0.223 0.000 0.930 87 T HN 0.077 nan 8.240 nan 0.000 0.451 88 F N 2.049 121.857 119.950 -0.236 0.000 2.411 88 F HA 0.511 5.038 4.527 0.000 0.000 0.350 88 F C 0.931 176.597 175.800 -0.223 0.000 1.114 88 F CA -0.626 57.125 58.000 -0.415 0.000 1.135 88 F CB 1.287 39.923 39.000 -0.608 0.000 1.120 88 F HN 0.353 nan 8.300 nan 0.000 0.495 89 S N 2.071 117.705 115.700 -0.109 0.000 2.647 89 S HA 0.712 5.182 4.470 0.000 0.000 0.300 89 S C -0.296 174.374 174.600 0.117 0.000 1.129 89 S CA -0.873 57.346 58.200 0.032 0.000 1.029 89 S CB 1.504 64.667 63.200 -0.061 0.000 1.007 89 S HN 0.794 nan 8.310 nan 0.000 0.484 90 A N 4.459 127.400 122.820 0.202 0.000 2.425 90 A HA 0.637 4.957 4.320 0.000 0.000 0.242 90 A C -2.290 175.297 177.584 0.005 0.000 1.077 90 A CA -1.159 51.006 52.037 0.213 0.000 0.781 90 A CB -0.628 18.451 19.000 0.131 0.000 1.020 90 A HN 0.499 nan 8.150 nan 0.000 0.494 91 P HA 0.054 nan 4.420 nan 0.000 0.268 91 P C 0.339 177.543 177.300 -0.160 0.000 1.208 91 P CA -0.129 62.848 63.100 -0.204 0.000 0.777 91 P CB 0.562 32.014 31.700 -0.413 0.000 0.875 92 K N 2.046 122.358 120.400 -0.145 0.000 2.057 92 K HA -0.145 4.175 4.320 0.000 0.000 0.207 92 K C 2.002 178.501 176.600 -0.168 0.000 1.049 92 K CA 2.191 58.392 56.287 -0.144 0.000 0.931 92 K CB -1.038 31.401 32.500 -0.102 0.000 0.714 92 K HN 0.511 nan 8.250 nan 0.000 0.440 93 S N -0.671 114.936 115.700 -0.155 0.000 2.382 93 S HA -0.118 4.352 4.470 0.000 0.000 0.228 93 S C 2.043 176.552 174.600 -0.151 0.000 1.027 93 S CA 1.339 59.445 58.200 -0.156 0.000 0.991 93 S CB -0.740 62.357 63.200 -0.171 0.000 0.823 93 S HN 0.046 nan 8.310 nan 0.000 0.469 94 V N 1.936 121.762 119.914 -0.147 0.000 2.358 94 V HA -0.133 3.987 4.120 0.000 0.000 0.246 94 V C 2.905 178.907 176.094 -0.154 0.000 1.047 94 V CA 2.056 64.278 62.300 -0.130 0.000 1.035 94 V CB -1.184 30.594 31.823 -0.075 0.000 0.658 94 V HN 0.548 nan 8.190 nan 0.000 0.452 95 S N 0.011 115.604 115.700 -0.177 0.000 2.370 95 S HA -0.155 4.316 4.470 0.000 0.000 0.226 95 S C 1.877 176.296 174.600 -0.302 0.000 1.033 95 S CA 1.321 59.382 58.200 -0.231 0.000 1.011 95 S CB -0.331 62.721 63.200 -0.246 0.000 0.852 95 S HN 0.298 nan 8.310 nan 0.000 0.457 96 L N 1.482 122.526 121.223 -0.297 0.000 1.976 96 L HA -0.069 4.271 4.340 0.000 0.000 0.209 96 L C 2.570 179.304 176.870 -0.228 0.000 1.071 96 L CA 1.760 56.426 54.840 -0.289 0.000 0.746 96 L CB -1.507 40.470 42.059 -0.137 0.000 0.890 96 L HN 0.258 nan 8.230 nan 0.000 0.432 97 Q N -0.866 118.871 119.800 -0.104 0.000 2.135 97 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 97 Q C 2.158 178.013 176.000 -0.241 0.000 0.981 97 Q CA 1.913 57.611 55.803 -0.176 0.000 0.856 97 Q CB -0.162 28.540 28.738 -0.060 0.000 0.902 97 Q HN 0.488 nan 8.270 nan 0.000 0.425 98 A N -0.502 122.202 122.820 -0.192 0.000 1.872 98 A HA -0.062 4.258 4.320 0.000 0.000 0.214 98 A C 1.880 179.376 177.584 -0.146 0.000 1.187 98 A CA 1.349 53.298 52.037 -0.147 0.000 0.614 98 A CB -0.394 18.529 19.000 -0.129 0.000 0.826 98 A HN 0.414 nan 8.150 nan 0.000 0.442 99 L N -1.253 119.865 121.223 -0.175 0.000 2.470 99 L HA 0.046 4.386 4.340 0.000 0.000 0.219 99 L C 2.171 179.042 176.870 0.001 0.000 1.071 99 L CA 0.179 54.976 54.840 -0.072 0.000 0.850 99 L CB 0.018 42.017 42.059 -0.100 0.000 1.040 99 L HN 0.208 nan 8.230 nan 0.000 0.475 100 V N 0.070 119.875 119.914 -0.180 0.000 2.326 100 V HA -0.016 4.104 4.120 0.000 0.000 0.238 100 V C 2.666 178.602 176.094 -0.263 0.000 1.038 100 V CA 1.561 63.801 62.300 -0.100 0.000 1.032 100 V CB -0.727 31.004 31.823 -0.154 0.000 0.675 100 V HN 0.342 nan 8.190 nan 0.000 0.467 101 A N -0.078 122.313 122.820 -0.715 0.000 1.933 101 A HA 0.239 4.559 4.320 0.000 0.000 0.218 101 A C 1.610 179.037 177.584 -0.261 0.000 1.175 101 A CA 1.512 53.175 52.037 -0.624 0.000 0.628 101 A CB -0.974 17.450 19.000 -0.960 0.000 0.814 101 A HN 1.647 nan 8.150 nan 0.000 0.444 102 G N -0.803 107.871 108.800 -0.210 0.000 3.081 102 G HA2 0.094 4.054 3.960 0.000 0.000 0.603 102 G HA3 0.094 4.054 3.960 0.000 0.000 0.603 102 G C -0.954 173.899 174.900 -0.077 0.000 1.106 102 G CA 0.104 45.145 45.100 -0.099 0.000 1.001 102 G HN 0.542 nan 8.290 nan 0.000 0.445 103 D N 1.542 121.904 120.400 -0.064 0.000 2.479 103 D HA 0.596 5.236 4.640 0.000 0.000 0.246 103 D C 1.078 177.370 176.300 -0.013 0.000 1.336 103 D CA 0.315 54.299 54.000 -0.026 0.000 0.967 103 D CB 1.265 42.059 40.800 -0.009 0.000 1.275 103 D HN 0.701 nan 8.370 nan 0.000 0.577 104 A N 3.788 126.607 122.820 -0.002 0.000 1.969 104 A HA -0.136 4.184 4.320 0.000 0.000 0.218 104 A C 1.765 179.358 177.584 0.015 0.000 1.169 104 A CA 1.074 53.112 52.037 0.002 0.000 0.635 104 A CB -0.069 18.932 19.000 0.002 0.000 0.810 104 A HN 0.549 nan 8.150 nan 0.000 0.445 105 E N 0.266 120.482 120.200 0.027 0.000 2.058 105 E HA -0.174 4.176 4.350 0.000 0.000 0.194 105 E C 2.053 178.683 176.600 0.050 0.000 0.997 105 E CA 1.155 57.581 56.400 0.043 0.000 0.801 105 E CB -0.423 29.315 29.700 0.063 0.000 0.746 105 E HN 0.625 nan 8.360 nan 0.000 0.450 106 I N 1.358 121.954 120.570 0.043 0.000 2.226 106 I HA -0.249 3.921 4.170 0.000 0.000 0.245 106 I C 2.503 178.640 176.117 0.032 0.000 1.100 106 I CA 0.968 62.281 61.300 0.020 0.000 1.374 106 I CB -0.885 37.092 38.000 -0.040 0.000 1.057 106 I HN 0.080 nan 8.210 nan 0.000 0.413 107 I N 0.997 121.577 120.570 0.016 0.000 2.163 107 I HA -0.307 3.863 4.170 0.000 0.000 0.243 107 I C 2.584 178.746 176.117 0.076 0.000 1.085 107 I CA 1.485 62.803 61.300 0.030 0.000 1.347 107 I CB -0.983 37.019 38.000 0.003 0.000 1.044 107 I HN 0.331 nan 8.210 nan 0.000 0.408 108 K N 1.071 121.498 120.400 0.045 0.000 2.057 108 K HA -0.162 4.158 4.320 0.000 0.000 0.207 108 K C 2.231 178.853 176.600 0.037 0.000 1.049 108 K CA 1.537 57.844 56.287 0.034 0.000 0.931 108 K CB -0.016 32.496 32.500 0.020 0.000 0.714 108 K HN 0.265 nan 8.250 nan 0.000 0.440 109 A N 0.411 123.260 122.820 0.048 0.000 1.940 109 A HA -0.243 4.077 4.320 0.000 0.000 0.219 109 A C 1.919 179.533 177.584 0.050 0.000 1.176 109 A CA 2.071 54.131 52.037 0.039 0.000 0.631 109 A CB -0.860 18.166 19.000 0.044 0.000 0.814 109 A HN 0.663 nan 8.150 nan 0.000 0.446 110 H N -0.453 118.617 119.070 0.000 0.000 2.395 110 H HA -0.073 4.483 4.556 0.000 0.000 0.299 110 H C 1.466 176.812 175.328 0.030 0.000 1.070 110 H CA 1.614 57.688 56.048 0.043 0.000 1.356 110 H CB -0.091 29.719 29.762 0.080 0.000 1.401 110 H HN 0.351 nan 8.280 nan 0.000 0.524 111 D N 0.305 120.704 120.400 -0.002 0.000 2.123 111 D HA -0.122 4.518 4.640 0.000 0.000 0.196 111 D C 2.213 178.425 176.300 -0.147 0.000 0.992 111 D CA 1.058 54.998 54.000 -0.100 0.000 0.833 111 D CB -0.152 40.636 40.800 -0.020 0.000 0.954 111 D HN 0.432 nan 8.370 nan 0.000 0.455 112 R N 0.435 120.881 120.500 -0.090 0.000 2.075 112 R HA 0.036 4.376 4.340 0.000 0.000 0.232 112 R C 2.297 178.530 176.300 -0.112 0.000 1.126 112 R CA 1.074 57.126 56.100 -0.081 0.000 0.963 112 R CB -0.264 30.013 30.300 -0.037 0.000 0.858 112 R HN 0.098 nan 8.270 nan 0.000 0.435 113 A N 0.818 123.559 122.820 -0.131 0.000 1.908 113 A HA -0.144 4.176 4.320 0.000 0.000 0.218 113 A C 2.360 179.857 177.584 -0.145 0.000 1.181 113 A CA 1.584 53.533 52.037 -0.147 0.000 0.627 113 A CB -0.618 18.202 19.000 -0.301 0.000 0.818 113 A HN 0.115 nan 8.150 nan 0.000 0.445 114 V N -0.210 119.519 119.914 -0.308 0.000 2.261 114 V HA -0.245 3.875 4.120 0.000 0.000 0.246 114 V C 3.081 178.894 176.094 -0.469 0.000 1.047 114 V CA 2.014 63.905 62.300 -0.682 0.000 1.015 114 V CB -1.357 29.972 31.823 -0.823 0.000 0.642 114 V HN 0.628 nan 8.190 nan 0.000 0.446 115 A N -0.051 122.600 122.820 -0.282 0.000 1.908 115 A HA -0.261 4.059 4.320 0.000 0.000 0.218 115 A C 2.361 179.877 177.584 -0.113 0.000 1.181 115 A CA 2.116 54.051 52.037 -0.170 0.000 0.627 115 A CB -0.522 18.409 19.000 -0.115 0.000 0.818 115 A HN 0.525 nan 8.150 nan 0.000 0.445 116 R N -1.070 119.371 120.500 -0.098 0.000 2.115 116 R HA -0.049 4.291 4.340 0.000 0.000 0.230 116 R C 2.195 178.478 176.300 -0.029 0.000 1.111 116 R CA 1.659 57.729 56.100 -0.051 0.000 0.976 116 R CB -0.530 29.745 30.300 -0.043 0.000 0.870 116 R HN 0.548 nan 8.270 nan 0.000 0.445 117 T N 1.284 115.812 114.554 -0.045 0.000 2.821 117 T HA -0.046 4.304 4.350 0.000 0.000 0.267 117 T C 1.757 176.501 174.700 0.074 0.000 1.046 117 T CA 0.875 62.999 62.100 0.041 0.000 1.139 117 T CB -0.039 68.914 68.868 0.141 0.000 0.871 117 T HN 0.135 nan 8.240 nan 0.000 0.454 118 L N 0.578 121.802 121.223 0.002 0.000 2.217 118 L HA -0.012 4.328 4.340 0.000 0.000 0.211 118 L C 2.650 179.553 176.870 0.055 0.000 1.107 118 L CA 1.084 55.957 54.840 0.056 0.000 0.783 118 L CB -0.505 41.553 42.059 -0.000 0.000 0.919 118 L HN 0.334 nan 8.230 nan 0.000 0.442 119 E N -0.071 120.147 120.200 0.029 0.000 2.077 119 E HA -0.248 4.102 4.350 0.000 0.000 0.193 119 E C 2.186 178.822 176.600 0.059 0.000 0.989 119 E CA 1.113 57.536 56.400 0.037 0.000 0.800 119 E CB 0.011 29.723 29.700 0.020 0.000 0.746 119 E HN 0.564 nan 8.360 nan 0.000 0.452 120 Q N -0.144 119.703 119.800 0.078 0.000 2.172 120 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 120 Q C 2.184 178.260 176.000 0.126 0.000 0.964 120 Q CA 0.941 56.814 55.803 0.117 0.000 0.855 120 Q CB -0.012 28.824 28.738 0.163 0.000 0.918 120 Q HN 0.201 nan 8.270 nan 0.000 0.444 121 A N 1.616 124.511 122.820 0.124 0.000 1.873 121 A HA -0.241 4.079 4.320 0.000 0.000 0.215 121 A C 1.946 179.584 177.584 0.089 0.000 1.186 121 A CA 1.529 53.636 52.037 0.117 0.000 0.616 121 A CB -0.525 18.558 19.000 0.138 0.000 0.823 121 A HN 0.404 nan 8.150 nan 0.000 0.442 122 E N -0.069 120.180 120.200 0.082 0.000 2.130 122 E HA -0.188 4.162 4.350 0.000 0.000 0.196 122 E C 2.041 178.672 176.600 0.052 0.000 0.998 122 E CA 1.147 57.588 56.400 0.067 0.000 0.806 122 E CB -0.271 29.465 29.700 0.062 0.000 0.738 122 E HN 0.551 nan 8.360 nan 0.000 0.459 123 A N 0.856 123.707 122.820 0.052 0.000 2.024 123 A HA -0.156 4.164 4.320 0.000 0.000 0.220 123 A C 1.946 179.547 177.584 0.030 0.000 1.164 123 A CA 1.358 53.417 52.037 0.038 0.000 0.643 123 A CB -0.327 18.699 19.000 0.044 0.000 0.806 123 A HN 0.185 nan 8.150 nan 0.000 0.451 124 R N -0.507 120.016 120.500 0.039 0.000 2.359 124 R HA 0.357 4.697 4.340 0.000 0.000 0.231 124 R C 0.487 176.802 176.300 0.025 0.000 0.913 124 R CA 0.248 56.364 56.100 0.027 0.000 1.075 124 R CB 0.024 30.344 30.300 0.033 0.000 1.087 124 R HN 0.412 nan 8.270 nan 0.000 0.515 125 A N 1.435 124.273 122.820 0.031 0.000 2.440 125 A HA 0.180 4.500 4.320 0.000 0.000 0.251 125 A C -0.129 177.464 177.584 0.016 0.000 1.089 125 A CA 0.244 52.300 52.037 0.032 0.000 0.779 125 A CB 0.440 19.466 19.000 0.043 0.000 1.022 125 A HN 0.216 nan 8.150 nan 0.000 0.492 126 Q N -0.508 119.303 119.800 0.017 0.000 2.495 126 Q HA 0.728 5.068 4.340 0.000 0.000 0.287 126 Q C -0.799 175.206 176.000 0.008 0.000 1.078 126 Q CA -0.702 55.105 55.803 0.007 0.000 0.793 126 Q CB 2.579 31.321 28.738 0.006 0.000 1.459 126 Q HN 1.073 nan 8.270 nan 0.000 0.422 127 A N 0.966 123.786 122.820 -0.001 0.000 2.594 127 A HA 0.826 5.146 4.320 0.000 0.000 0.291 127 A C -1.513 176.069 177.584 -0.002 0.000 1.105 127 A CA -0.722 51.315 52.037 0.000 0.000 0.694 127 A CB 1.618 20.610 19.000 -0.013 0.000 1.291 127 A HN 0.651 nan 8.150 nan 0.000 0.410 128 R N 0.224 120.726 120.500 0.002 0.000 2.668 128 R HA 0.693 5.033 4.340 0.000 0.000 0.279 128 R C -0.541 175.757 176.300 -0.002 0.000 0.976 128 R CA -0.434 55.667 56.100 0.001 0.000 0.978 128 R CB 1.727 32.031 30.300 0.006 0.000 1.133 128 R HN 0.765 nan 8.270 nan 0.000 0.484 129 Q N 1.222 121.020 119.800 -0.004 0.000 2.359 129 Q HA 0.307 4.647 4.340 0.000 0.000 0.274 129 Q C -1.480 174.520 176.000 -0.002 0.000 1.074 129 Q CA -0.822 54.979 55.803 -0.004 0.000 0.810 129 Q CB 2.086 30.817 28.738 -0.011 0.000 1.342 129 Q HN 0.376 nan 8.270 nan 0.000 0.427 130 K N 4.777 125.178 120.400 0.001 0.000 2.389 130 K HA 0.361 4.681 4.320 0.000 0.000 0.261 130 K C -1.005 175.596 176.600 0.001 0.000 1.014 130 K CA -0.538 55.751 56.287 0.002 0.000 0.920 130 K CB 0.646 33.149 32.500 0.005 0.000 1.149 130 K HN 0.509 nan 8.250 nan 0.000 0.444 131 I N 4.801 125.371 120.570 -0.000 0.000 2.337 131 I HA 0.139 4.310 4.170 0.000 0.000 0.285 131 I C -0.182 175.935 176.117 0.000 0.000 1.041 131 I CA -0.126 61.174 61.300 -0.000 0.000 1.199 131 I CB 0.583 38.582 38.000 -0.002 0.000 1.370 131 I HN 0.874 nan 8.210 nan 0.000 0.470 132 Q N 4.270 124.071 119.800 0.002 0.000 2.454 132 Q HA -0.223 4.117 4.340 0.000 0.000 0.341 132 Q C 1.193 177.195 176.000 0.002 0.000 1.437 132 Q CA 0.861 56.665 55.803 0.002 0.000 0.935 132 Q CB -1.010 27.729 28.738 0.001 0.000 1.164 132 Q HN 1.164 nan 8.270 nan 0.000 0.373 133 G N 0.123 108.924 108.800 0.003 0.000 2.189 133 G HA2 -0.390 3.570 3.960 0.000 0.000 0.267 133 G HA3 -0.390 3.570 3.960 0.000 0.000 0.267 133 G C 0.084 174.985 174.900 0.002 0.000 0.975 133 G CA 0.691 45.792 45.100 0.003 0.000 0.644 133 G HN 0.377 nan 8.290 nan 0.000 0.537 134 K N 1.215 121.616 120.400 0.001 0.000 2.339 134 K HA 0.537 4.857 4.320 0.000 0.000 0.264 134 K C -0.484 176.117 176.600 0.000 0.000 0.986 134 K CA -0.300 55.988 56.287 0.001 0.000 0.866 134 K CB 0.809 33.309 32.500 -0.000 0.000 1.103 134 K HN 0.066 nan 8.250 nan 0.000 0.441 135 T N 5.072 119.626 114.554 0.001 0.000 2.767 135 T HA 0.343 4.693 4.350 0.000 0.000 0.288 135 T C -0.446 174.254 174.700 -0.001 0.000 0.963 135 T CA -0.824 61.277 62.100 0.000 0.000 1.019 135 T CB 0.564 69.433 68.868 0.002 0.000 0.923 135 T HN 0.548 nan 8.240 nan 0.000 0.468 136 R N 2.836 123.334 120.500 -0.003 0.000 2.778 136 R HA 0.639 4.979 4.340 0.000 0.000 0.277 136 R C -1.284 175.013 176.300 -0.006 0.000 0.977 136 R CA -0.953 55.144 56.100 -0.005 0.000 0.950 136 R CB 1.109 31.405 30.300 -0.007 0.000 1.165 136 R HN 0.530 nan 8.270 nan 0.000 0.474 137 I N 0.901 121.467 120.570 -0.006 0.000 2.412 137 I HA 0.310 4.480 4.170 0.000 0.000 0.296 137 I C 0.214 176.325 176.117 -0.010 0.000 0.987 137 I CA -0.551 60.745 61.300 -0.006 0.000 1.180 137 I CB 1.825 39.822 38.000 -0.004 0.000 1.340 137 I HN 0.600 nan 8.210 nan 0.000 0.455 138 E N 3.440 123.632 120.200 -0.013 0.000 2.227 138 E HA 0.439 4.789 4.350 0.000 0.000 0.268 138 E C -1.229 175.361 176.600 -0.018 0.000 0.907 138 E CA -0.639 55.750 56.400 -0.019 0.000 0.786 138 E CB 1.760 31.444 29.700 -0.026 0.000 1.191 138 E HN 0.466 nan 8.360 nan 0.000 0.411 139 T N 2.541 117.083 114.554 -0.019 0.000 2.781 139 T HA 0.111 4.461 4.350 0.000 0.000 0.305 139 T C 1.032 175.717 174.700 -0.025 0.000 1.001 139 T CA -0.332 61.757 62.100 -0.017 0.000 0.950 139 T CB 0.892 69.752 68.868 -0.014 0.000 0.955 139 T HN 0.623 nan 8.240 nan 0.000 0.471 140 T N 0.004 114.542 114.554 -0.027 0.000 2.978 140 T HA 0.216 4.567 4.350 0.000 0.000 0.262 140 T C 1.972 176.651 174.700 -0.035 0.000 1.063 140 T CA 0.601 62.674 62.100 -0.045 0.000 1.140 140 T CB -0.360 68.473 68.868 -0.058 0.000 0.886 140 T HN 0.892 nan 8.240 nan 0.000 0.470 141 G N 2.515 111.307 108.800 -0.013 0.000 2.179 141 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 141 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 141 G C -0.191 174.712 174.900 0.006 0.000 1.010 141 G CA 0.336 45.436 45.100 -0.000 0.000 0.736 141 G HN 1.149 nan 8.290 nan 0.000 0.513 142 N N -1.191 117.513 118.700 0.008 0.000 2.260 142 N HA 0.779 5.519 4.740 0.000 0.000 0.293 142 N C -0.632 174.923 175.510 0.074 0.000 1.058 142 N CA -1.170 51.897 53.050 0.029 0.000 0.824 142 N CB 1.954 40.438 38.487 -0.005 0.000 1.551 142 N HN 0.190 nan 8.380 nan 0.000 0.475 143 L N 0.646 121.933 121.223 0.106 0.000 2.303 143 L HA 0.723 5.064 4.340 0.000 0.000 0.256 143 L C -1.048 175.924 176.870 0.169 0.000 1.034 143 L CA -1.442 53.485 54.840 0.145 0.000 0.832 143 L CB 2.407 44.543 42.059 0.128 0.000 1.403 143 L HN 0.368 nan 8.230 nan 0.000 0.419 144 V N 2.455 122.484 119.914 0.192 0.000 2.407 144 V HA 0.527 4.647 4.120 0.000 0.000 0.291 144 V C -0.448 175.814 176.094 0.281 0.000 1.018 144 V CA -0.268 62.151 62.300 0.197 0.000 0.842 144 V CB 1.730 33.630 31.823 0.128 0.000 0.996 144 V HN 0.428 nan 8.190 nan 0.000 0.426 145 I N 3.633 124.402 120.570 0.332 0.000 2.533 145 I HA 0.639 4.809 4.170 0.000 0.000 0.290 145 I C 0.492 176.759 176.117 0.251 0.000 1.056 145 I CA -0.600 60.869 61.300 0.282 0.000 1.057 145 I CB 2.274 40.370 38.000 0.160 0.000 1.240 145 I HN 0.679 nan 8.210 nan 0.000 0.423 146 G N 5.103 113.948 108.800 0.075 0.000 2.335 146 G HA2 0.515 4.475 3.960 0.000 0.000 0.314 146 G HA3 0.515 4.475 3.960 0.000 0.000 0.314 146 G C -0.667 173.782 174.900 -0.752 0.000 1.129 146 G CA -0.537 44.219 45.100 -0.574 0.000 0.912 146 G HN 0.524 nan 8.290 nan 0.000 0.443 147 K N 1.695 121.539 120.400 -0.926 0.000 2.185 147 K HA 0.485 4.805 4.320 0.000 0.000 0.269 147 K C -1.314 174.643 176.600 -1.073 0.000 0.987 147 K CA -0.332 55.525 56.287 -0.716 0.000 0.865 147 K CB 1.757 34.024 32.500 -0.389 0.000 1.090 147 K HN 0.407 nan 8.250 nan 0.000 0.450 148 F N 1.747 121.533 119.950 -0.273 0.000 2.539 148 F HA 0.373 4.900 4.527 0.000 0.000 0.328 148 F C 0.234 175.751 175.800 -0.471 0.000 1.148 148 F CA -0.932 56.851 58.000 -0.361 0.000 0.940 148 F CB 1.572 40.369 39.000 -0.339 0.000 1.194 148 F HN 0.283 nan 8.300 nan 0.000 0.438 149 R N 2.957 123.289 120.500 -0.281 0.000 2.349 149 R HA 0.554 4.894 4.340 0.000 0.000 0.299 149 R C -1.171 174.919 176.300 -0.350 0.000 1.027 149 R CA -0.313 55.631 56.100 -0.259 0.000 0.958 149 R CB 0.714 30.947 30.300 -0.112 0.000 1.047 149 R HN 0.830 nan 8.270 nan 0.000 0.468 150 H N 1.113 120.038 119.070 -0.243 0.000 2.949 150 H HA 0.244 4.800 4.556 0.000 0.000 0.356 150 H C -0.317 174.854 175.328 -0.262 0.000 1.212 150 H CA -0.843 55.038 56.048 -0.278 0.000 1.136 150 H CB 2.385 31.929 29.762 -0.363 0.000 1.869 150 H HN 0.639 nan 8.280 nan 0.000 0.556 151 E N -0.070 120.202 120.200 0.119 0.000 2.639 151 E HA 0.076 4.426 4.350 0.000 0.000 0.225 151 E C -0.461 176.284 176.600 0.242 0.000 0.921 151 E CA 0.117 56.608 56.400 0.151 0.000 1.184 151 E CB 1.409 31.202 29.700 0.155 0.000 1.160 151 E HN 0.576 nan 8.360 nan 0.000 0.547 152 T N -0.928 113.805 114.554 0.298 0.000 2.906 152 T HA 0.530 4.880 4.350 0.000 0.000 0.295 152 T C 0.152 174.990 174.700 0.230 0.000 1.061 152 T CA -0.733 61.538 62.100 0.284 0.000 1.000 152 T CB 1.992 71.039 68.868 0.297 0.000 1.103 152 T HN -0.012 nan 8.240 nan 0.000 0.486 153 S N 1.431 117.212 115.700 0.135 0.000 2.713 153 S HA 0.440 4.910 4.470 0.000 0.000 0.277 153 S C 1.175 175.817 174.600 0.070 0.000 1.168 153 S CA -1.098 57.135 58.200 0.054 0.000 0.994 153 S CB 0.810 64.014 63.200 0.007 0.000 1.054 153 S HN 0.679 nan 8.310 nan 0.000 0.555 154 R N 0.506 121.024 120.500 0.030 0.000 2.189 154 R HA 0.076 4.416 4.340 0.000 0.000 0.223 154 R C 0.737 177.057 176.300 0.033 0.000 1.092 154 R CA 0.761 56.876 56.100 0.025 0.000 0.989 154 R CB -0.539 29.759 30.300 -0.003 0.000 0.876 154 R HN 0.663 nan 8.270 nan 0.000 0.457 155 E N 0.647 120.873 120.200 0.043 0.000 2.444 155 E HA 0.057 4.407 4.350 0.000 0.000 0.191 155 E C 0.011 176.677 176.600 0.111 0.000 1.041 155 E CA -0.223 56.212 56.400 0.057 0.000 0.883 155 E CB 0.259 29.983 29.700 0.041 0.000 1.024 155 E HN 0.009 nan 8.360 nan 0.000 0.470 156 R N 0.733 121.319 120.500 0.143 0.000 3.875 156 R HA -0.139 4.201 4.340 0.000 0.000 0.321 156 R C -0.412 176.139 176.300 0.417 0.000 1.196 156 R CA 0.517 56.762 56.100 0.241 0.000 0.868 156 R CB -2.408 28.000 30.300 0.181 0.000 1.333 156 R HN 0.213 nan 8.270 nan 0.000 0.522 157 D N 1.577 122.140 120.400 0.272 0.000 2.362 157 D HA 0.175 4.815 4.640 0.000 0.000 0.242 157 D C -1.945 174.324 176.300 -0.052 0.000 1.132 157 D CA -1.321 52.790 54.000 0.186 0.000 0.907 157 D CB 0.525 41.389 40.800 0.107 0.000 1.195 157 D HN -0.024 nan 8.370 nan 0.000 0.429 158 P HA 0.080 nan 4.420 nan 0.000 0.271 158 P C -0.729 176.336 177.300 -0.392 0.000 1.220 158 P CA -0.068 62.461 63.100 -0.952 0.000 0.768 158 P CB 0.585 31.343 31.700 -1.570 0.000 0.848 159 Q N 2.992 122.689 119.800 -0.171 0.000 3.025 159 Q HA 0.325 4.665 4.340 0.000 0.000 0.216 159 Q C -1.876 174.181 176.000 0.095 0.000 0.828 159 Q CA -0.508 55.267 55.803 -0.047 0.000 0.806 159 Q CB 0.164 28.895 28.738 -0.013 0.000 1.423 159 Q HN 0.244 nan 8.270 nan 0.000 0.455 160 L N 5.794 126.994 121.223 -0.038 0.000 2.433 160 L HA 0.505 4.845 4.340 0.000 0.000 0.275 160 L C -1.122 175.725 176.870 -0.039 0.000 1.128 160 L CA 0.603 55.373 54.840 -0.116 0.000 0.875 160 L CB 0.061 41.952 42.059 -0.279 0.000 1.171 160 L HN 0.723 nan 8.230 nan 0.000 0.463 161 H N 1.606 120.587 119.070 -0.148 0.000 3.079 161 H HA 0.481 5.037 4.556 0.000 0.000 0.356 161 H C -1.521 173.815 175.328 0.013 0.000 1.221 161 H CA -0.841 55.181 56.048 -0.043 0.000 1.185 161 H CB 1.063 30.783 29.762 -0.069 0.000 1.882 161 H HN 0.420 nan 8.280 nan 0.000 0.543 162 T N 3.129 117.742 114.554 0.099 0.000 2.812 162 T HA 0.214 4.564 4.350 0.000 0.000 0.282 162 T C -0.439 174.233 174.700 -0.046 0.000 0.990 162 T CA -0.638 61.465 62.100 0.004 0.000 0.960 162 T CB 0.606 69.535 68.868 0.101 0.000 0.948 162 T HN 0.472 nan 8.240 nan 0.000 0.438 163 H N 2.110 121.146 119.070 -0.057 0.000 2.800 163 H HA 0.433 4.989 4.556 0.000 0.000 0.291 163 H C 0.017 175.302 175.328 -0.072 0.000 1.076 163 H CA -0.335 55.633 56.048 -0.133 0.000 1.452 163 H CB 0.849 30.298 29.762 -0.521 0.000 1.461 163 H HN 0.684 nan 8.280 nan 0.000 0.488 164 A N 5.276 128.169 122.820 0.121 0.000 2.582 164 A HA 0.298 4.618 4.320 0.000 0.000 0.336 164 A C 0.157 177.828 177.584 0.146 0.000 1.445 164 A CA -0.672 51.437 52.037 0.120 0.000 0.997 164 A CB -0.113 19.028 19.000 0.235 0.000 1.148 164 A HN 0.462 nan 8.150 nan 0.000 0.514 165 V N 4.946 124.972 119.914 0.188 0.000 2.370 165 V HA 0.088 4.208 4.120 0.000 0.000 0.257 165 V C 0.352 176.631 176.094 0.308 0.000 1.064 165 V CA 0.195 62.678 62.300 0.304 0.000 0.975 165 V CB -0.097 32.069 31.823 0.573 0.000 1.067 165 V HN 0.694 nan 8.190 nan 0.000 0.485 166 I N 6.298 127.012 120.570 0.240 0.000 2.436 166 I HA 0.175 4.345 4.170 0.000 0.000 0.289 166 I C 0.285 176.538 176.117 0.227 0.000 1.083 166 I CA -0.036 61.395 61.300 0.218 0.000 1.372 166 I CB 0.634 38.735 38.000 0.168 0.000 1.408 166 I HN 0.426 nan 8.210 nan 0.000 0.516 167 L N 6.832 128.205 121.223 0.250 0.000 2.452 167 L HA 0.155 4.495 4.340 0.000 0.000 0.267 167 L C 0.802 177.761 176.870 0.148 0.000 1.188 167 L CA 0.271 55.231 54.840 0.201 0.000 0.821 167 L CB 0.200 42.385 42.059 0.210 0.000 1.102 167 L HN 0.672 nan 8.230 nan 0.000 0.470 171 K N 3.513 123.583 120.400 -0.550 0.000 2.253 171 K HA 0.445 4.765 4.320 0.000 0.000 0.277 171 K C 0.492 176.841 176.600 -0.419 0.000 1.053 171 K CA -0.623 55.139 56.287 -0.875 0.000 0.892 171 K CB 0.650 32.400 32.500 -1.251 0.000 1.102 171 K HN 0.536 nan 8.250 nan 0.000 0.469 172 R N 1.022 121.333 120.500 -0.316 0.000 2.747 172 R HA 0.074 4.414 4.340 0.000 0.000 0.278 172 R C 1.442 177.642 176.300 -0.167 0.000 1.153 172 R CA -0.362 55.630 56.100 -0.181 0.000 1.206 172 R CB 0.310 30.537 30.300 -0.121 0.000 1.161 172 R HN 0.598 nan 8.270 nan 0.000 0.589 173 S N 1.224 116.860 115.700 -0.108 0.000 2.400 173 S HA -0.139 4.331 4.470 0.000 0.000 0.232 173 S C 1.119 175.671 174.600 -0.079 0.000 1.025 173 S CA 1.783 59.933 58.200 -0.085 0.000 0.993 173 S CB -0.266 62.899 63.200 -0.058 0.000 0.808 173 S HN 0.693 nan 8.310 nan 0.000 0.478 174 D N 0.216 120.571 120.400 -0.076 0.000 2.336 174 D HA 0.156 4.796 4.640 0.000 0.000 0.229 174 D C 1.122 177.378 176.300 -0.074 0.000 1.061 174 D CA 0.719 54.684 54.000 -0.059 0.000 0.875 174 D CB -0.694 40.082 40.800 -0.039 0.000 0.904 174 D HN 0.382 nan 8.370 nan 0.000 0.525 175 G N 0.096 108.819 108.800 -0.129 0.000 2.147 175 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 175 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 175 G C -0.027 174.744 174.900 -0.215 0.000 1.005 175 G CA 0.242 45.239 45.100 -0.172 0.000 0.713 175 G HN 0.588 nan 8.290 nan 0.000 0.515 176 Q N -0.930 118.744 119.800 -0.210 0.000 2.245 176 Q HA 0.626 4.967 4.340 0.000 0.000 0.256 176 Q C -0.593 175.266 176.000 -0.234 0.000 0.942 176 Q CA -0.861 54.862 55.803 -0.133 0.000 0.896 176 Q CB 0.597 29.312 28.738 -0.039 0.000 1.272 176 Q HN 0.306 nan 8.270 nan 0.000 0.442 177 W N 4.509 125.747 121.300 -0.103 0.000 2.332 177 W HA 0.457 5.117 4.660 0.000 0.000 0.306 177 W C 0.121 176.595 176.519 -0.074 0.000 1.149 177 W CA -0.463 56.805 57.345 -0.128 0.000 1.271 177 W CB 0.793 30.099 29.460 -0.256 0.000 1.243 177 W HN 0.265 nan 8.180 nan 0.000 0.459 178 R N 2.011 122.609 120.500 0.163 0.000 2.888 178 R HA 0.692 5.032 4.340 0.000 0.000 0.266 178 R C -0.233 176.137 176.300 0.117 0.000 1.020 178 R CA -1.336 54.827 56.100 0.106 0.000 0.963 178 R CB 1.066 31.393 30.300 0.045 0.000 1.197 178 R HN 0.502 nan 8.270 nan 0.000 0.481 179 A N 1.347 124.218 122.820 0.084 0.000 2.520 179 A HA 0.135 4.455 4.320 0.000 0.000 0.235 179 A C -0.021 177.607 177.584 0.072 0.000 1.065 179 A CA -0.225 51.858 52.037 0.077 0.000 0.764 179 A CB -0.020 19.014 19.000 0.057 0.000 1.002 179 A HN 0.545 nan 8.150 nan 0.000 0.502 180 L N 1.559 122.830 121.223 0.079 0.000 2.410 180 L HA 0.264 4.604 4.340 0.000 0.000 0.273 180 L C 0.613 177.515 176.870 0.053 0.000 1.152 180 L CA 0.326 55.208 54.840 0.070 0.000 0.855 180 L CB 0.368 42.478 42.059 0.085 0.000 1.129 180 L HN 0.662 nan 8.230 nan 0.000 0.463 181 K N 3.680 124.104 120.400 0.040 0.000 2.316 181 K HA 0.127 4.447 4.320 0.000 0.000 0.289 181 K C 0.490 177.109 176.600 0.032 0.000 1.070 181 K CA -0.177 56.129 56.287 0.032 0.000 0.928 181 K CB 0.425 32.938 32.500 0.021 0.000 1.039 181 K HN 0.856 nan 8.250 nan 0.000 0.480 182 N N 3.141 121.861 118.700 0.034 0.000 2.280 182 N HA -0.083 4.657 4.740 0.000 0.000 0.192 182 N C 0.083 175.601 175.510 0.014 0.000 1.109 182 N CA 0.261 53.330 53.050 0.032 0.000 0.855 182 N CB 0.331 38.845 38.487 0.046 0.000 0.974 182 N HN 0.520 nan 8.380 nan 0.000 0.482 183 D N 1.578 121.985 120.400 0.012 0.000 2.127 183 D HA -0.198 4.442 4.640 0.000 0.000 0.190 183 D C 1.487 177.781 176.300 -0.010 0.000 1.000 183 D CA 1.423 55.424 54.000 0.002 0.000 0.839 183 D CB -0.245 40.558 40.800 0.005 0.000 0.955 183 D HN 0.243 nan 8.370 nan 0.000 0.446 184 E N -0.051 120.146 120.200 -0.005 0.000 2.209 184 E HA -0.112 4.238 4.350 0.000 0.000 0.196 184 E C 2.399 178.995 176.600 -0.006 0.000 0.993 184 E CA 0.375 56.770 56.400 -0.008 0.000 0.819 184 E CB -0.200 29.498 29.700 -0.003 0.000 0.745 184 E HN 0.454 nan 8.360 nan 0.000 0.477 185 I N -0.404 120.163 120.570 -0.005 0.000 2.296 185 I HA -0.165 4.005 4.170 0.000 0.000 0.242 185 I C 2.302 178.370 176.117 -0.082 0.000 1.087 185 I CA 0.341 61.635 61.300 -0.011 0.000 1.393 185 I CB -0.152 37.856 38.000 0.013 0.000 1.093 185 I HN -0.111 nan 8.210 nan 0.000 0.421 186 V N 1.081 120.929 119.914 -0.111 0.000 2.332 186 V HA -0.282 3.838 4.120 0.000 0.000 0.248 186 V C 1.856 177.817 176.094 -0.222 0.000 1.055 186 V CA 1.843 63.994 62.300 -0.248 0.000 1.038 186 V CB -0.718 31.032 31.823 -0.122 0.000 0.651 186 V HN 0.387 nan 8.190 nan 0.000 0.450 187 K N 0.085 120.429 120.400 -0.093 0.000 2.522 187 K HA 0.308 4.628 4.320 0.000 0.000 0.194 187 K C 1.051 177.633 176.600 -0.030 0.000 1.026 187 K CA 0.568 56.824 56.287 -0.051 0.000 1.119 187 K CB 0.162 32.650 32.500 -0.021 0.000 0.856 187 K HN 0.443 nan 8.250 nan 0.000 0.513 188 A N 0.008 122.810 122.820 -0.031 0.000 2.571 188 A HA 0.107 4.427 4.320 0.000 0.000 0.274 188 A C 1.427 179.053 177.584 0.069 0.000 1.196 188 A CA -0.232 51.835 52.037 0.049 0.000 0.957 188 A CB 0.038 19.087 19.000 0.082 0.000 1.150 188 A HN 0.057 nan 8.150 nan 0.000 0.539 189 T N 0.304 114.837 114.554 -0.036 0.000 2.699 189 T HA -0.196 4.154 4.350 0.000 0.000 0.268 189 T C 2.163 176.874 174.700 0.018 0.000 1.036 189 T CA 2.124 64.192 62.100 -0.053 0.000 1.147 189 T CB -0.182 68.608 68.868 -0.130 0.000 0.862 189 T HN 0.500 nan 8.240 nan 0.000 0.446 190 R N -0.059 120.474 120.500 0.054 0.000 2.115 190 R HA -0.031 4.309 4.340 0.000 0.000 0.230 190 R C 2.013 178.379 176.300 0.110 0.000 1.111 190 R CA 1.275 57.419 56.100 0.073 0.000 0.976 190 R CB -0.885 29.460 30.300 0.075 0.000 0.870 190 R HN 0.589 nan 8.270 nan 0.000 0.445 191 Y N 0.179 120.493 120.300 0.023 0.000 2.153 191 Y HA -0.060 4.490 4.550 0.000 0.000 0.289 191 Y C 1.628 177.565 175.900 0.062 0.000 1.127 191 Y CA 1.736 59.859 58.100 0.038 0.000 1.131 191 Y CB -0.292 38.183 38.460 0.026 0.000 0.995 191 Y HN 0.019 nan 8.280 nan 0.000 0.505 192 L N -0.024 121.180 121.223 -0.031 0.000 2.131 192 L HA -0.157 4.183 4.340 0.000 0.000 0.210 192 L C 2.737 179.611 176.870 0.005 0.000 1.092 192 L CA 1.230 56.032 54.840 -0.063 0.000 0.759 192 L CB -1.271 40.840 42.059 0.085 0.000 0.903 192 L HN 0.444 nan 8.230 nan 0.000 0.435 193 G N -0.133 108.671 108.800 0.007 0.000 2.469 193 G HA2 -0.295 3.665 3.960 0.000 0.000 0.219 193 G HA3 -0.295 3.665 3.960 0.000 0.000 0.219 193 G C 1.740 176.701 174.900 0.102 0.000 1.150 193 G CA 0.901 46.036 45.100 0.059 0.000 0.763 193 G HN 0.488 nan 8.290 nan 0.000 0.561 194 A N -0.150 122.670 122.820 -0.001 0.000 1.968 194 A HA 0.217 4.537 4.320 0.000 0.000 0.217 194 A C 2.562 180.118 177.584 -0.047 0.000 1.169 194 A CA 1.515 53.548 52.037 -0.007 0.000 0.638 194 A CB -0.316 18.665 19.000 -0.032 0.000 0.812 194 A HN 0.247 nan 8.150 nan 0.000 0.446 195 V N -1.276 118.543 119.914 -0.158 0.000 2.358 195 V HA -0.276 3.844 4.120 0.000 0.000 0.246 195 V C 2.317 178.430 176.094 0.032 0.000 1.047 195 V CA 2.045 64.269 62.300 -0.127 0.000 1.035 195 V CB -1.092 30.603 31.823 -0.213 0.000 0.658 195 V HN 0.717 nan 8.190 nan 0.000 0.452 196 Y N 1.758 122.074 120.300 0.028 0.000 2.097 196 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 196 Y C 2.337 178.309 175.900 0.120 0.000 1.152 196 Y CA 2.277 60.433 58.100 0.092 0.000 1.136 196 Y CB -0.641 37.959 38.460 0.233 0.000 0.975 196 Y HN 0.353 nan 8.280 nan 0.000 0.498 197 N N -0.115 118.656 118.700 0.119 0.000 2.084 197 N HA -0.216 4.524 4.740 0.000 0.000 0.190 197 N C 2.052 177.637 175.510 0.124 0.000 1.030 197 N CA 1.054 54.198 53.050 0.156 0.000 0.849 197 N CB -0.419 38.226 38.487 0.264 0.000 1.012 197 N HN 0.479 nan 8.380 nan 0.000 0.423 198 A N 1.761 124.617 122.820 0.060 0.000 1.892 198 A HA -0.209 4.111 4.320 0.000 0.000 0.218 198 A C 2.050 179.629 177.584 -0.008 0.000 1.188 198 A CA 1.434 53.481 52.037 0.018 0.000 0.631 198 A CB -0.404 18.590 19.000 -0.010 0.000 0.822 198 A HN 0.212 nan 8.150 nan 0.000 0.447 199 E N -0.666 119.509 120.200 -0.043 0.000 2.051 199 E HA -0.169 4.181 4.350 0.000 0.000 0.192 199 E C 2.022 178.591 176.600 -0.053 0.000 0.991 199 E CA 1.178 57.552 56.400 -0.043 0.000 0.799 199 E CB -0.540 29.118 29.700 -0.070 0.000 0.748 199 E HN 0.495 nan 8.360 nan 0.000 0.449 200 L N 1.078 122.205 121.223 -0.159 0.000 2.046 200 L HA -0.116 4.225 4.340 0.000 0.000 0.208 200 L C 2.257 179.098 176.870 -0.049 0.000 1.077 200 L CA 2.019 56.788 54.840 -0.118 0.000 0.747 200 L CB -0.790 41.137 42.059 -0.220 0.000 0.896 200 L HN 0.045 nan 8.230 nan 0.000 0.432 201 A N -1.406 121.330 122.820 -0.141 0.000 1.877 201 A HA -0.324 3.997 4.320 0.000 0.000 0.216 201 A C 2.292 179.769 177.584 -0.178 0.000 1.186 201 A CA 1.915 53.683 52.037 -0.449 0.000 0.620 201 A CB -1.082 17.588 19.000 -0.549 0.000 0.822 201 A HN 0.715 nan 8.150 nan 0.000 0.443 202 H N -0.212 118.775 119.070 -0.138 0.000 2.319 202 H HA -0.103 4.453 4.556 0.000 0.000 0.299 202 H C 1.972 177.266 175.328 -0.056 0.000 1.092 202 H CA 1.985 57.984 56.048 -0.082 0.000 1.302 202 H CB 0.034 29.759 29.762 -0.061 0.000 1.373 202 H HN 0.391 nan 8.280 nan 0.000 0.497 203 E N 0.450 120.603 120.200 -0.078 0.000 2.077 203 E HA -0.130 4.220 4.350 0.000 0.000 0.193 203 E C 2.574 179.134 176.600 -0.066 0.000 0.989 203 E CA 0.991 57.335 56.400 -0.093 0.000 0.800 203 E CB -0.288 29.404 29.700 -0.013 0.000 0.746 203 E HN 0.547 nan 8.360 nan 0.000 0.452 204 L N 0.566 121.769 121.223 -0.032 0.000 2.141 204 L HA -0.188 4.152 4.340 0.000 0.000 0.209 204 L C 2.519 179.441 176.870 0.087 0.000 1.094 204 L CA 1.037 55.921 54.840 0.072 0.000 0.763 204 L CB -0.330 41.745 42.059 0.027 0.000 0.908 204 L HN 0.107 nan 8.230 nan 0.000 0.437 205 Q N -0.209 119.555 119.800 -0.060 0.000 2.172 205 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 205 Q C 2.145 178.077 176.000 -0.114 0.000 0.964 205 Q CA 1.005 56.763 55.803 -0.075 0.000 0.855 205 Q CB 0.044 28.723 28.738 -0.098 0.000 0.918 205 Q HN 0.369 nan 8.270 nan 0.000 0.444 206 K N 0.487 120.777 120.400 -0.182 0.000 2.209 206 K HA -0.084 4.236 4.320 0.000 0.000 0.204 206 K C 1.499 178.040 176.600 -0.099 0.000 1.048 206 K CA 0.788 56.977 56.287 -0.163 0.000 0.940 206 K CB 0.069 32.448 32.500 -0.202 0.000 0.729 206 K HN 0.224 nan 8.250 nan 0.000 0.451 207 L N -0.432 120.759 121.223 -0.053 0.000 2.627 207 L HA 0.074 4.414 4.340 0.000 0.000 0.233 207 L C 1.139 177.843 176.870 -0.276 0.000 1.144 207 L CA 0.380 55.177 54.840 -0.071 0.000 0.892 207 L CB 0.155 42.282 42.059 0.114 0.000 1.039 207 L HN 0.401 nan 8.230 nan 0.000 0.442 208 G N -1.430 107.236 108.800 -0.224 0.000 2.175 208 G HA2 -0.311 3.649 3.960 0.000 0.000 0.244 208 G HA3 -0.311 3.649 3.960 0.000 0.000 0.244 208 G C 0.090 174.809 174.900 -0.301 0.000 0.982 208 G CA -0.427 44.505 45.100 -0.280 0.000 0.641 208 G HN 0.281 nan 8.290 nan 0.000 0.527 209 Y N 0.794 121.080 120.300 -0.024 0.000 2.411 209 Y HA 0.495 5.045 4.550 0.000 0.000 0.333 209 Y C 0.956 176.853 175.900 -0.006 0.000 1.186 209 Y CA 0.146 58.253 58.100 0.011 0.000 1.381 209 Y CB 0.675 39.169 38.460 0.058 0.000 1.273 209 Y HN 0.290 nan 8.280 nan 0.000 0.546 210 Q N 2.658 122.566 119.800 0.180 0.000 2.230 210 Q HA 0.593 4.933 4.340 0.000 0.000 0.248 210 Q C -1.596 174.438 176.000 0.056 0.000 0.915 210 Q CA -0.366 55.491 55.803 0.090 0.000 0.900 210 Q CB 0.814 29.599 28.738 0.078 0.000 1.229 210 Q HN 0.655 nan 8.270 nan 0.000 0.439 211 L N 2.503 123.685 121.223 -0.069 0.000 2.341 211 L HA 0.674 5.014 4.340 0.000 0.000 0.267 211 L C -0.522 176.095 176.870 -0.422 0.000 1.009 211 L CA -1.004 53.686 54.840 -0.250 0.000 0.819 211 L CB 2.142 43.932 42.059 -0.447 0.000 1.323 211 L HN 0.584 nan 8.230 nan 0.000 0.425 212 R N 1.072 121.323 120.500 -0.416 0.000 2.534 212 R HA 0.492 4.833 4.340 0.000 0.000 0.301 212 R C -1.779 174.294 176.300 -0.378 0.000 0.961 212 R CA -0.493 55.408 56.100 -0.330 0.000 0.871 212 R CB 1.294 31.530 30.300 -0.108 0.000 1.170 212 R HN 0.437 nan 8.270 nan 0.000 0.446 213 Y N 1.048 121.405 120.300 0.095 0.000 2.361 213 Y HA 0.507 5.057 4.550 0.000 0.000 0.332 213 Y C 0.972 176.920 175.900 0.080 0.000 1.101 213 Y CA -0.667 57.498 58.100 0.108 0.000 1.137 213 Y CB 2.321 40.829 38.460 0.081 0.000 1.207 213 Y HN 0.771 nan 8.280 nan 0.000 0.463 214 G N 3.668 112.606 108.800 0.230 0.000 3.114 214 G HA2 0.276 4.236 3.960 0.000 0.000 0.320 214 G HA3 0.276 4.236 3.960 0.000 0.000 0.320 214 G C -1.159 173.812 174.900 0.120 0.000 1.453 214 G CA -1.072 44.107 45.100 0.132 0.000 1.084 214 G HN 0.483 nan 8.290 nan 0.000 0.516 215 K N 2.331 122.795 120.400 0.107 0.000 4.918 215 K HA -0.196 4.124 4.320 0.000 0.000 0.303 215 K C 0.001 176.643 176.600 0.070 0.000 0.665 215 K CA 1.231 57.563 56.287 0.075 0.000 0.792 215 K CB -0.274 32.259 32.500 0.055 0.000 2.088 215 K HN 0.732 nan 8.250 nan 0.000 0.354 216 D N -1.067 119.380 120.400 0.078 0.000 4.418 216 D HA -0.073 4.567 4.640 0.000 0.000 0.126 216 D C 0.911 177.266 176.300 0.092 0.000 0.397 216 D CA 1.155 55.199 54.000 0.073 0.000 0.586 216 D CB -0.744 40.094 40.800 0.062 0.000 1.637 216 D HN 0.536 nan 8.370 nan 0.000 0.039 217 G N 1.110 109.986 108.800 0.126 0.000 2.234 217 G HA2 -0.274 3.686 3.960 0.000 0.000 0.235 217 G HA3 -0.274 3.686 3.960 0.000 0.000 0.235 217 G C 0.218 175.268 174.900 0.251 0.000 0.997 217 G CA 0.276 45.478 45.100 0.169 0.000 0.623 217 G HN 0.385 nan 8.290 nan 0.000 0.514 218 N N 0.364 119.168 118.700 0.173 0.000 2.416 218 N HA 0.537 5.277 4.740 0.000 0.000 0.246 218 N C -0.065 175.568 175.510 0.205 0.000 1.260 218 N CA 0.972 54.082 53.050 0.100 0.000 0.897 218 N CB 0.214 38.708 38.487 0.012 0.000 1.110 218 N HN 0.645 nan 8.380 nan 0.000 0.439 219 F N -1.819 118.156 119.950 0.042 0.000 2.715 219 F HA 0.621 5.148 4.527 0.000 0.000 0.318 219 F C -1.258 174.493 175.800 -0.082 0.000 1.141 219 F CA -1.109 56.863 58.000 -0.047 0.000 0.950 219 F CB 1.546 40.486 39.000 -0.100 0.000 1.374 219 F HN 0.192 nan 8.300 nan 0.000 0.477 220 D N 0.766 121.210 120.400 0.074 0.000 2.559 220 D HA 0.433 5.073 4.640 0.000 0.000 0.250 220 D C -0.957 175.394 176.300 0.085 0.000 1.135 220 D CA -0.493 53.509 54.000 0.003 0.000 0.955 220 D CB 2.936 43.682 40.800 -0.089 0.000 1.442 220 D HN 0.560 nan 8.370 nan 0.000 0.471 221 L N 1.467 122.684 121.223 -0.009 0.000 2.490 221 L HA 0.074 4.414 4.340 0.000 0.000 0.274 221 L C 1.676 178.477 176.870 -0.114 0.000 1.201 221 L CA -0.155 54.641 54.840 -0.074 0.000 0.869 221 L CB 0.557 42.463 42.059 -0.256 0.000 1.123 221 L HN 0.553 nan 8.230 nan 0.000 0.484 222 A N 2.979 125.799 122.820 0.001 0.000 1.933 222 A HA -0.181 4.139 4.320 0.000 0.000 0.218 222 A C 1.973 179.569 177.584 0.021 0.000 1.175 222 A CA 1.424 53.468 52.037 0.012 0.000 0.628 222 A CB -0.695 18.337 19.000 0.053 0.000 0.814 222 A HN 0.957 nan 8.150 nan 0.000 0.444 223 H N -1.424 117.659 119.070 0.021 0.000 2.563 223 H HA 0.262 4.818 4.556 0.000 0.000 0.272 223 H C 0.084 175.393 175.328 -0.032 0.000 1.005 223 H CA 0.220 56.273 56.048 0.007 0.000 1.171 223 H CB -0.462 29.323 29.762 0.038 0.000 1.351 223 H HN 0.405 nan 8.280 nan 0.000 0.602 224 I N 3.289 123.673 120.570 -0.309 0.000 2.406 224 I HA 0.107 4.277 4.170 0.000 0.000 0.290 224 I C -0.454 175.584 176.117 -0.132 0.000 0.999 224 I CA -1.011 60.149 61.300 -0.234 0.000 1.124 224 I CB 1.754 39.572 38.000 -0.304 0.000 1.289 224 I HN 0.138 nan 8.210 nan 0.000 0.441 225 D N 4.447 124.797 120.400 -0.082 0.000 2.478 225 D HA 0.246 4.886 4.640 0.000 0.000 0.263 225 D C 1.046 177.323 176.300 -0.038 0.000 1.153 225 D CA -0.726 53.244 54.000 -0.049 0.000 1.038 225 D CB 0.794 41.576 40.800 -0.030 0.000 1.120 225 D HN 0.328 nan 8.370 nan 0.000 0.564 226 R N -0.703 119.782 120.500 -0.025 0.000 2.092 226 R HA -0.122 4.218 4.340 0.000 0.000 0.231 226 R C 1.816 178.109 176.300 -0.010 0.000 1.119 226 R CA 1.648 57.738 56.100 -0.017 0.000 0.970 226 R CB -0.556 29.738 30.300 -0.010 0.000 0.864 226 R HN 0.457 nan 8.270 nan 0.000 0.440 227 Q N 0.563 120.357 119.800 -0.011 0.000 2.050 227 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 227 Q C 2.083 178.079 176.000 -0.007 0.000 0.980 227 Q CA 1.923 57.720 55.803 -0.011 0.000 0.840 227 Q CB -0.194 28.536 28.738 -0.013 0.000 0.898 227 Q HN 0.608 nan 8.270 nan 0.000 0.424 228 Q N -0.124 119.674 119.800 -0.003 0.000 2.124 228 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 228 Q C 2.107 178.160 176.000 0.089 0.000 0.977 228 Q CA 0.860 56.679 55.803 0.027 0.000 0.850 228 Q CB -0.062 28.670 28.738 -0.009 0.000 0.901 228 Q HN 0.328 nan 8.270 nan 0.000 0.429 229 I N 1.079 121.673 120.570 0.039 0.000 2.179 229 I HA -0.232 3.938 4.170 0.000 0.000 0.242 229 I C 1.976 178.132 176.117 0.065 0.000 1.088 229 I CA 1.543 62.870 61.300 0.045 0.000 1.357 229 I CB -0.972 37.023 38.000 -0.009 0.000 1.051 229 I HN 0.300 nan 8.210 nan 0.000 0.409 230 E N 0.910 121.126 120.200 0.026 0.000 2.110 230 E HA -0.152 4.198 4.350 0.000 0.000 0.193 230 E C 2.278 178.872 176.600 -0.011 0.000 0.988 230 E CA 1.119 57.524 56.400 0.008 0.000 0.804 230 E CB -0.393 29.304 29.700 -0.004 0.000 0.745 230 E HN 0.572 nan 8.360 nan 0.000 0.458 231 G N -0.126 108.649 108.800 -0.040 0.000 2.499 231 G HA2 -0.232 3.728 3.960 0.000 0.000 0.221 231 G HA3 -0.232 3.728 3.960 0.000 0.000 0.221 231 G C 0.900 175.633 174.900 -0.279 0.000 1.109 231 G CA 0.512 45.509 45.100 -0.171 0.000 0.749 231 G HN 0.192 nan 8.290 nan 0.000 0.568 232 F N 0.303 120.224 119.950 -0.049 0.000 2.735 232 F HA 0.338 4.865 4.527 0.000 0.000 0.304 232 F C 0.733 176.486 175.800 -0.078 0.000 1.119 232 F CA -0.351 57.604 58.000 -0.076 0.000 1.280 232 F CB 1.187 40.112 39.000 -0.125 0.000 0.994 232 F HN -0.080 nan 8.300 nan 0.000 0.520 233 S N 0.090 115.837 115.700 0.078 0.000 2.272 233 S HA 0.159 4.629 4.470 0.000 0.000 0.207 233 S C 1.120 175.727 174.600 0.012 0.000 1.336 233 S CA -0.527 57.694 58.200 0.035 0.000 1.259 233 S CB 0.167 63.378 63.200 0.019 0.000 1.130 233 S HN 0.240 nan 8.310 nan 0.000 0.444 234 K N 1.183 121.592 120.400 0.016 0.000 2.209 234 K HA 0.036 4.356 4.320 0.000 0.000 0.204 234 K C 1.909 178.507 176.600 -0.003 0.000 1.048 234 K CA 0.701 56.991 56.287 0.005 0.000 0.940 234 K CB 0.033 32.541 32.500 0.013 0.000 0.729 234 K HN 0.142 nan 8.250 nan 0.000 0.451 235 R N 0.406 120.901 120.500 -0.009 0.000 2.115 235 R HA -0.007 4.333 4.340 0.000 0.000 0.226 235 R C 2.090 178.370 176.300 -0.035 0.000 1.100 235 R CA 1.129 57.212 56.100 -0.028 0.000 0.980 235 R CB -0.635 29.642 30.300 -0.039 0.000 0.875 235 R HN 0.185 nan 8.270 nan 0.000 0.445 236 T N 0.977 115.518 114.554 -0.022 0.000 2.777 236 T HA -0.090 4.260 4.350 0.000 0.000 0.266 236 T C 1.585 176.281 174.700 -0.007 0.000 1.040 236 T CA 1.113 63.204 62.100 -0.014 0.000 1.141 236 T CB 0.008 68.874 68.868 -0.004 0.000 0.868 236 T HN 0.366 nan 8.240 nan 0.000 0.444 237 E N 0.957 121.155 120.200 -0.003 0.000 2.085 237 E HA -0.181 4.169 4.350 0.000 0.000 0.194 237 E C 2.486 179.087 176.600 0.002 0.000 0.994 237 E CA 1.055 57.457 56.400 0.003 0.000 0.801 237 E CB -0.110 29.591 29.700 0.002 0.000 0.743 237 E HN 0.569 nan 8.360 nan 0.000 0.453 238 Q N 0.080 119.875 119.800 -0.008 0.000 2.050 238 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 238 Q C 2.284 178.268 176.000 -0.026 0.000 0.980 238 Q CA 1.048 56.848 55.803 -0.006 0.000 0.840 238 Q CB -0.005 28.718 28.738 -0.025 0.000 0.898 238 Q HN 0.286 nan 8.270 nan 0.000 0.424 239 I N 0.702 121.220 120.570 -0.085 0.000 2.142 239 I HA -0.227 3.943 4.170 0.000 0.000 0.240 239 I C 2.390 178.378 176.117 -0.215 0.000 1.078 239 I CA 1.418 62.599 61.300 -0.198 0.000 1.343 239 I CB -1.681 36.216 38.000 -0.173 0.000 1.046 239 I HN 0.126 nan 8.210 nan 0.000 0.405 240 A N 0.217 123.010 122.820 -0.045 0.000 1.978 240 A HA -0.244 4.076 4.320 0.000 0.000 0.220 240 A C 2.387 180.007 177.584 0.060 0.000 1.170 240 A CA 1.893 53.965 52.037 0.059 0.000 0.636 240 A CB -0.669 18.374 19.000 0.072 0.000 0.810 240 A HN 0.550 nan 8.150 nan 0.000 0.448 241 E N -1.368 118.853 120.200 0.035 0.000 2.076 241 E HA -0.156 4.194 4.350 0.000 0.000 0.190 241 E C 1.838 178.470 176.600 0.054 0.000 0.979 241 E CA 0.551 56.979 56.400 0.047 0.000 0.807 241 E CB -0.269 29.459 29.700 0.046 0.000 0.761 241 E HN 0.831 nan 8.360 nan 0.000 0.454 242 W N 0.682 121.889 121.300 -0.155 0.000 2.387 242 W HA -0.232 4.428 4.660 0.000 0.000 0.272 242 W C 0.887 177.339 176.519 -0.113 0.000 1.224 242 W CA 1.037 58.280 57.345 -0.170 0.000 1.210 242 W CB -0.028 29.277 29.460 -0.258 0.000 1.125 242 W HN 0.237 nan 8.180 nan 0.000 0.572 243 Y N 0.325 120.717 120.300 0.155 0.000 2.231 243 Y HA 0.039 4.589 4.550 0.000 0.000 0.294 243 Y C 2.745 178.635 175.900 -0.016 0.000 1.120 243 Y CA 1.430 59.569 58.100 0.066 0.000 1.141 243 Y CB -1.565 36.944 38.460 0.081 0.000 1.022 243 Y HN -0.092 nan 8.280 nan 0.000 0.523 244 A N 0.022 122.924 122.820 0.137 0.000 2.019 244 A HA -0.070 4.250 4.320 0.000 0.000 0.219 244 A C 2.376 179.950 177.584 -0.018 0.000 1.164 244 A CA 1.831 53.900 52.037 0.053 0.000 0.644 244 A CB -0.967 18.059 19.000 0.043 0.000 0.805 244 A HN 0.381 nan 8.150 nan 0.000 0.449 245 A N -0.870 121.900 122.820 -0.083 0.000 1.903 245 A HA 0.033 4.353 4.320 0.000 0.000 0.213 245 A C 2.018 179.489 177.584 -0.187 0.000 1.185 245 A CA 0.621 52.561 52.037 -0.160 0.000 0.628 245 A CB -0.248 18.597 19.000 -0.257 0.000 0.830 245 A HN 0.308 nan 8.150 nan 0.000 0.446 246 R N -0.548 119.817 120.500 -0.225 0.000 2.339 246 R HA 0.037 4.377 4.340 0.000 0.000 0.199 246 R C 1.473 177.739 176.300 -0.056 0.000 1.018 246 R CA 0.764 56.766 56.100 -0.165 0.000 1.036 246 R CB -0.688 29.518 30.300 -0.157 0.000 0.899 246 R HN 0.792 nan 8.270 nan 0.000 0.473 247 G N 0.695 109.475 108.800 -0.033 0.000 2.257 247 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 247 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 247 G C 0.160 175.064 174.900 0.008 0.000 0.984 247 G CA 0.151 45.245 45.100 -0.011 0.000 0.626 247 G HN 0.184 nan 8.290 nan 0.000 0.540 248 L N 1.038 122.280 121.223 0.031 0.000 2.506 248 L HA 0.432 4.772 4.340 0.000 0.000 0.281 248 L C 0.552 177.407 176.870 -0.026 0.000 1.228 248 L CA 0.157 55.005 54.840 0.014 0.000 0.850 248 L CB 0.427 42.528 42.059 0.070 0.000 1.110 248 L HN 0.254 nan 8.230 nan 0.000 0.496 249 D N 3.359 123.704 120.400 -0.092 0.000 2.193 249 D HA 0.327 4.967 4.640 0.000 0.000 0.244 249 D C -1.543 174.621 176.300 -0.228 0.000 1.064 249 D CA -1.285 52.653 54.000 -0.104 0.000 0.845 249 D CB 1.582 42.344 40.800 -0.064 0.000 1.148 249 D HN 0.305 nan 8.370 nan 0.000 0.464 250 P HA -0.089 nan 4.420 nan 0.000 0.231 250 P C 0.446 177.644 177.300 -0.169 0.000 1.158 250 P CA 0.620 63.558 63.100 -0.271 0.000 0.763 250 P CB 0.521 32.196 31.700 -0.040 0.000 0.805 251 N N 0.314 118.946 118.700 -0.114 0.000 2.220 251 N HA -0.028 4.712 4.740 0.000 0.000 0.182 251 N C 0.691 176.155 175.510 -0.078 0.000 1.023 251 N CA 1.003 54.010 53.050 -0.071 0.000 0.856 251 N CB -0.180 38.282 38.487 -0.043 0.000 0.997 251 N HN 0.227 nan 8.380 nan 0.000 0.429 252 S N 0.570 116.215 115.700 -0.092 0.000 2.659 252 S HA 0.677 5.147 4.470 0.000 0.000 0.312 252 S C -0.434 174.105 174.600 -0.102 0.000 1.114 252 S CA -0.771 57.383 58.200 -0.076 0.000 1.063 252 S CB 1.509 64.681 63.200 -0.047 0.000 0.996 252 S HN 0.031 nan 8.310 nan 0.000 0.478 253 V N -0.337 119.521 119.914 -0.093 0.000 3.000 253 V HA 0.801 4.921 4.120 0.000 0.000 0.300 253 V C 0.137 176.214 176.094 -0.027 0.000 1.251 253 V CA -0.803 61.449 62.300 -0.080 0.000 0.972 253 V CB 0.963 32.688 31.823 -0.163 0.000 1.065 253 V HN 1.105 nan 8.190 nan 0.000 0.431 254 S N 2.616 118.317 115.700 0.001 0.000 2.584 254 S HA 0.299 4.769 4.470 0.000 0.000 0.270 254 S C 0.907 175.524 174.600 0.028 0.000 1.346 254 S CA 0.229 58.438 58.200 0.016 0.000 1.018 254 S CB 1.044 64.258 63.200 0.023 0.000 0.899 254 S HN 1.290 nan 8.310 nan 0.000 0.542 255 L N 1.252 122.489 121.223 0.025 0.000 2.187 255 L HA -0.026 4.314 4.340 0.000 0.000 0.213 255 L C 2.571 179.459 176.870 0.030 0.000 1.100 255 L CA 2.015 56.870 54.840 0.025 0.000 0.765 255 L CB -0.684 41.387 42.059 0.020 0.000 0.904 255 L HN 0.997 nan 8.230 nan 0.000 0.437 256 E N -1.394 118.827 120.200 0.035 0.000 2.208 256 E HA -0.214 4.136 4.350 0.000 0.000 0.193 256 E C 2.000 178.639 176.600 0.065 0.000 0.988 256 E CA 0.855 57.280 56.400 0.041 0.000 0.828 256 E CB 0.101 29.825 29.700 0.039 0.000 0.763 256 E HN 0.663 nan 8.360 nan 0.000 0.478 257 Q N -0.052 119.799 119.800 0.085 0.000 2.123 257 Q HA -0.046 4.294 4.340 0.000 0.000 0.196 257 Q C 2.028 178.144 176.000 0.194 0.000 0.958 257 Q CA 0.713 56.605 55.803 0.147 0.000 0.841 257 Q CB 0.061 28.882 28.738 0.139 0.000 0.915 257 Q HN 0.014 nan 8.270 nan 0.000 0.455 258 K N 0.898 121.386 120.400 0.147 0.000 2.147 258 K HA -0.171 4.149 4.320 0.000 0.000 0.205 258 K C 1.962 178.613 176.600 0.084 0.000 1.049 258 K CA 1.131 57.518 56.287 0.168 0.000 0.936 258 K CB 0.171 32.732 32.500 0.101 0.000 0.722 258 K HN 0.175 nan 8.250 nan 0.000 0.446 259 Q N -0.716 119.107 119.800 0.038 0.000 2.230 259 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 259 Q C 1.869 177.840 176.000 -0.048 0.000 0.963 259 Q CA 0.912 56.707 55.803 -0.013 0.000 0.866 259 Q CB 0.129 28.859 28.738 -0.013 0.000 0.931 259 Q HN 0.353 nan 8.270 nan 0.000 0.452 260 A N 1.014 123.827 122.820 -0.012 0.000 1.841 260 A HA -0.102 4.218 4.320 0.000 0.000 0.214 260 A C 2.286 179.699 177.584 -0.285 0.000 1.195 260 A CA 1.500 53.503 52.037 -0.056 0.000 0.611 260 A CB -0.979 18.082 19.000 0.102 0.000 0.835 260 A HN 0.394 nan 8.150 nan 0.000 0.443 261 A N -0.212 122.466 122.820 -0.237 0.000 1.948 261 A HA -0.228 4.092 4.320 0.000 0.000 0.220 261 A C 2.085 179.363 177.584 -0.510 0.000 1.177 261 A CA 2.074 53.763 52.037 -0.581 0.000 0.636 261 A CB -0.502 18.282 19.000 -0.360 0.000 0.815 261 A HN 0.565 nan 8.150 nan 0.000 0.449 262 K N -1.190 119.046 120.400 -0.272 0.000 2.288 262 K HA 0.070 4.390 4.320 0.000 0.000 0.201 262 K C 1.429 177.894 176.600 -0.226 0.000 1.048 262 K CA 1.097 57.260 56.287 -0.207 0.000 0.956 262 K CB 0.028 32.462 32.500 -0.110 0.000 0.746 262 K HN 0.331 nan 8.250 nan 0.000 0.461 263 V N 0.213 119.967 119.914 -0.268 0.000 3.307 263 V HA 0.010 4.130 4.120 0.000 0.000 0.244 263 V C 1.611 177.519 176.094 -0.310 0.000 1.196 263 V CA 0.435 62.599 62.300 -0.227 0.000 1.132 263 V CB 0.248 31.982 31.823 -0.149 0.000 0.875 263 V HN 0.169 nan 8.190 nan 0.000 0.468 264 L N 0.682 121.597 121.223 -0.513 0.000 2.131 264 L HA -0.062 4.278 4.340 0.000 0.000 0.206 264 L C 2.562 178.972 176.870 -0.767 0.000 1.087 264 L CA 1.701 56.135 54.840 -0.677 0.000 0.767 264 L CB -0.359 41.111 42.059 -0.982 0.000 0.917 264 L HN 0.510 nan 8.230 nan 0.000 0.441 265 S N -0.781 114.394 115.700 -0.874 0.000 2.547 265 S HA -0.073 4.397 4.470 0.000 0.000 0.235 265 S C 1.055 175.529 174.600 -0.210 0.000 0.980 265 S CA -0.065 57.849 58.200 -0.478 0.000 0.941 265 S CB -0.338 62.648 63.200 -0.356 0.000 0.763 265 S HN 0.198 nan 8.310 nan 0.000 0.532 266 R N 1.687 122.060 120.500 -0.212 0.000 2.570 266 R HA 0.539 4.880 4.340 0.000 0.000 0.277 266 R C 0.559 176.817 176.300 -0.072 0.000 1.039 266 R CA 0.645 56.674 56.100 -0.118 0.000 1.065 266 R CB 0.298 30.530 30.300 -0.112 0.000 0.964 266 R HN 0.479 nan 8.270 nan 0.000 0.428 267 A N 2.442 125.238 122.820 -0.039 0.000 2.420 267 A HA 0.578 4.898 4.320 0.000 0.000 0.291 267 A C -0.690 176.882 177.584 -0.020 0.000 1.228 267 A CA -0.342 51.683 52.037 -0.020 0.000 0.933 267 A CB 0.645 19.642 19.000 -0.005 0.000 1.428 267 A HN 0.461 nan 8.150 nan 0.000 0.493 268 K N -0.628 119.765 120.400 -0.012 0.000 2.156 268 K HA 0.640 4.960 4.320 0.000 0.000 0.250 268 K C -0.670 175.926 176.600 -0.006 0.000 0.955 268 K CA -0.313 55.967 56.287 -0.012 0.000 0.855 268 K CB 1.369 33.861 32.500 -0.013 0.000 1.101 268 K HN 0.572 nan 8.250 nan 0.000 0.434 269 K N -0.420 119.976 120.400 -0.006 0.000 2.279 269 K HA 0.655 4.975 4.320 0.000 0.000 0.238 269 K C -1.361 175.235 176.600 -0.006 0.000 1.084 269 K CA -0.681 55.605 56.287 -0.001 0.000 0.885 269 K CB 1.935 34.439 32.500 0.007 0.000 1.319 269 K HN 0.521 nan 8.250 nan 0.000 0.494 270 T N -0.611 113.939 114.554 -0.006 0.000 3.041 270 T HA 0.256 4.606 4.350 0.000 0.000 0.321 270 T C -1.219 173.472 174.700 -0.015 0.000 1.184 270 T CA -0.538 61.556 62.100 -0.011 0.000 1.050 270 T CB 0.855 69.717 68.868 -0.011 0.000 1.159 270 T HN 0.453 nan 8.240 nan 0.000 0.469 271 S N 2.776 118.465 115.700 -0.019 0.000 3.602 271 S HA -0.044 4.426 4.470 0.000 0.000 0.408 271 S C 0.579 175.162 174.600 -0.028 0.000 0.779 271 S CA 0.131 58.317 58.200 -0.024 0.000 1.992 271 S CB -0.951 62.234 63.200 -0.025 0.000 1.120 271 S HN 0.658 nan 8.310 nan 0.000 0.624 272 V N 4.137 124.033 119.914 -0.031 0.000 2.655 272 V HA 0.050 4.170 4.120 0.000 0.000 0.300 272 V C 0.630 176.686 176.094 -0.063 0.000 1.044 272 V CA -0.507 61.766 62.300 -0.045 0.000 1.095 272 V CB 1.185 32.981 31.823 -0.044 0.000 0.952 272 V HN 0.705 nan 8.190 nan 0.000 0.485 273 D N 6.474 126.831 120.400 -0.071 0.000 2.367 273 D HA 0.015 4.655 4.640 0.000 0.000 0.255 273 D C 1.303 177.532 176.300 -0.118 0.000 1.300 273 D CA 0.060 54.013 54.000 -0.079 0.000 0.959 273 D CB 0.430 41.190 40.800 -0.068 0.000 1.064 273 D HN 0.665 nan 8.370 nan 0.000 0.509 274 R N 3.664 124.096 120.500 -0.113 0.000 2.113 274 R HA -0.218 4.122 4.340 0.000 0.000 0.244 274 R C 1.555 177.747 176.300 -0.179 0.000 1.142 274 R CA 1.647 57.657 56.100 -0.150 0.000 0.953 274 R CB -0.130 30.111 30.300 -0.099 0.000 0.860 274 R HN 0.615 nan 8.270 nan 0.000 0.438 275 E N -0.716 119.409 120.200 -0.125 0.000 2.106 275 E HA -0.111 4.239 4.350 0.000 0.000 0.192 275 E C 1.707 178.229 176.600 -0.131 0.000 0.984 275 E CA 1.035 57.369 56.400 -0.111 0.000 0.806 275 E CB -0.046 29.612 29.700 -0.071 0.000 0.750 275 E HN 0.469 nan 8.360 nan 0.000 0.458 276 A N 0.643 123.385 122.820 -0.130 0.000 2.016 276 A HA -0.080 4.240 4.320 0.000 0.000 0.217 276 A C 2.005 179.471 177.584 -0.197 0.000 1.162 276 A CA 0.556 52.518 52.037 -0.126 0.000 0.662 276 A CB -0.353 18.593 19.000 -0.091 0.000 0.812 276 A HN 0.329 nan 8.150 nan 0.000 0.450 277 L N -0.013 121.031 121.223 -0.299 0.000 2.017 277 L HA -0.088 4.252 4.340 0.000 0.000 0.208 277 L C 2.414 178.809 176.870 -0.792 0.000 1.073 277 L CA 2.239 56.764 54.840 -0.525 0.000 0.745 277 L CB -0.627 41.065 42.059 -0.611 0.000 0.894 277 L HN 0.439 nan 8.230 nan 0.000 0.432 278 R N -0.852 119.245 120.500 -0.672 0.000 2.096 278 R HA -0.151 4.189 4.340 0.000 0.000 0.235 278 R C 2.134 178.367 176.300 -0.111 0.000 1.127 278 R CA 1.260 57.093 56.100 -0.445 0.000 0.968 278 R CB -0.322 29.854 30.300 -0.206 0.000 0.861 278 R HN 0.516 nan 8.270 nan 0.000 0.440 279 A N 0.781 123.538 122.820 -0.105 0.000 1.933 279 A HA -0.223 4.097 4.320 0.000 0.000 0.218 279 A C 1.982 179.585 177.584 0.032 0.000 1.175 279 A CA 1.630 53.659 52.037 -0.013 0.000 0.628 279 A CB -0.521 18.463 19.000 -0.028 0.000 0.814 279 A HN 0.551 nan 8.150 nan 0.000 0.444 280 E N -1.113 119.072 120.200 -0.025 0.000 2.051 280 E HA -0.230 4.121 4.350 0.000 0.000 0.192 280 E C 1.787 178.543 176.600 0.259 0.000 0.991 280 E CA 1.391 57.827 56.400 0.059 0.000 0.799 280 E CB -0.208 29.492 29.700 -0.001 0.000 0.748 280 E HN 0.767 nan 8.360 nan 0.000 0.449 281 W N 1.240 122.640 121.300 0.166 0.000 2.333 281 W HA -0.193 4.467 4.660 0.000 0.000 0.316 281 W C 2.341 179.041 176.519 0.302 0.000 1.215 281 W CA 1.012 58.536 57.345 0.299 0.000 1.278 281 W CB -1.219 28.354 29.460 0.188 0.000 1.154 281 W HN 0.286 nan 8.180 nan 0.000 0.486 282 Q N -0.293 119.760 119.800 0.421 0.000 2.061 282 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 282 Q C 2.458 178.618 176.000 0.266 0.000 0.984 282 Q CA 2.304 58.294 55.803 0.313 0.000 0.846 282 Q CB -0.757 28.102 28.738 0.202 0.000 0.902 282 Q HN 0.200 nan 8.270 nan 0.000 0.421 283 A N 0.318 123.260 122.820 0.204 0.000 1.933 283 A HA -0.196 4.124 4.320 0.000 0.000 0.218 283 A C 2.231 179.901 177.584 0.144 0.000 1.175 283 A CA 1.904 54.028 52.037 0.144 0.000 0.628 283 A CB -0.892 18.166 19.000 0.097 0.000 0.814 283 A HN 0.351 nan 8.150 nan 0.000 0.444 284 T N 0.375 115.042 114.554 0.188 0.000 2.708 284 T HA -0.034 4.316 4.350 0.000 0.000 0.266 284 T C 2.251 177.026 174.700 0.125 0.000 1.037 284 T CA 1.644 63.793 62.100 0.081 0.000 1.146 284 T CB -0.524 68.309 68.868 -0.058 0.000 0.865 284 T HN 0.611 nan 8.240 nan 0.000 0.435 285 A N 1.519 124.557 122.820 0.363 0.000 1.940 285 A HA -0.175 4.145 4.320 0.000 0.000 0.219 285 A C 2.260 179.940 177.584 0.160 0.000 1.176 285 A CA 1.869 54.117 52.037 0.353 0.000 0.631 285 A CB -0.507 18.780 19.000 0.479 0.000 0.814 285 A HN 0.452 nan 8.150 nan 0.000 0.446 286 K N -0.739 119.751 120.400 0.150 0.000 2.002 286 K HA -0.157 4.163 4.320 0.000 0.000 0.209 286 K C 2.233 178.863 176.600 0.049 0.000 1.048 286 K CA 1.356 57.696 56.287 0.088 0.000 0.930 286 K CB -0.151 32.402 32.500 0.089 0.000 0.714 286 K HN 0.385 nan 8.250 nan 0.000 0.438 287 E N 1.088 121.314 120.200 0.043 0.000 2.097 287 E HA -0.198 4.152 4.350 0.000 0.000 0.196 287 E C 1.795 178.394 176.600 -0.003 0.000 1.000 287 E CA 1.385 57.792 56.400 0.012 0.000 0.804 287 E CB -0.111 29.586 29.700 -0.004 0.000 0.740 287 E HN 0.285 nan 8.360 nan 0.000 0.454 288 L N -0.953 120.268 121.223 -0.002 0.000 2.465 288 L HA 0.017 4.357 4.340 0.000 0.000 0.224 288 L C 1.527 178.389 176.870 -0.013 0.000 1.145 288 L CA 0.632 55.465 54.840 -0.012 0.000 0.834 288 L CB -0.211 41.846 42.059 -0.004 0.000 0.944 288 L HN 0.311 nan 8.230 nan 0.000 0.451 289 G N 0.727 109.522 108.800 -0.009 0.000 2.149 289 G HA2 -0.265 3.695 3.960 0.000 0.000 0.235 289 G HA3 -0.265 3.695 3.960 0.000 0.000 0.235 289 G C 0.169 175.035 174.900 -0.058 0.000 1.018 289 G CA -0.376 44.712 45.100 -0.021 0.000 0.728 289 G HN 0.265 nan 8.290 nan 0.000 0.508 290 I N 1.021 121.527 120.570 -0.107 0.000 2.517 290 I HA 0.158 4.328 4.170 0.000 0.000 0.285 290 I C 0.054 175.999 176.117 -0.287 0.000 1.106 290 I CA -0.193 60.949 61.300 -0.263 0.000 1.402 290 I CB 0.788 38.507 38.000 -0.469 0.000 1.399 290 I HN 0.004 nan 8.210 nan 0.000 0.535 291 D N 6.814 127.097 120.400 -0.195 0.000 2.396 291 D HA 0.176 4.816 4.640 0.000 0.000 0.225 291 D C 0.245 176.521 176.300 -0.040 0.000 1.121 291 D CA -0.256 53.696 54.000 -0.080 0.000 0.853 291 D CB 0.499 41.300 40.800 0.002 0.000 1.043 291 D HN 0.277 nan 8.370 nan 0.000 0.500 292 F N 2.121 122.158 119.950 0.144 0.000 2.716 292 F HA 0.062 4.589 4.527 0.000 0.000 0.301 292 F C 1.392 177.232 175.800 0.066 0.000 1.210 292 F CA -0.226 57.876 58.000 0.170 0.000 1.422 292 F CB -0.209 38.859 39.000 0.114 0.000 1.073 292 F HN 0.248 nan 8.300 nan 0.000 0.525 293 S N 0.000 115.773 115.700 0.121 0.000 2.498 293 S HA 0.000 4.470 4.470 0.000 0.000 0.327 293 S CA 0.000 58.206 58.200 0.010 0.000 1.107 293 S CB 0.000 63.123 63.200 -0.128 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517