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 7cpa_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.639 177.584 0.092 0.000 1.274 1 A CA 0.000 52.122 52.037 0.142 0.000 0.836 1 A CB 0.000 19.051 19.000 0.085 0.000 0.831 2 R N -0.036 120.508 120.500 0.074 0.000 2.509 2 R HA 0.535 4.875 4.340 0.001 0.000 0.297 2 R C 0.021 176.341 176.300 0.033 0.000 0.951 2 R CA 0.823 56.948 56.100 0.042 0.000 1.103 2 R CB -0.257 30.062 30.300 0.032 0.000 1.283 2 R HN 0.857 nan 8.270 nan 0.000 0.534 3 S N -2.101 113.634 115.700 0.059 0.000 2.597 3 S HA 0.141 4.612 4.470 0.001 0.000 0.274 3 S C 0.397 175.060 174.600 0.105 0.000 1.132 3 S CA -0.310 57.917 58.200 0.046 0.000 0.835 3 S CB 0.872 64.097 63.200 0.040 0.000 1.092 3 S HN 0.228 nan 8.310 nan 0.000 0.457 4 T N -1.007 113.592 114.554 0.075 0.000 3.113 4 T HA 0.017 4.367 4.350 0.001 0.000 0.263 4 T C 1.016 175.913 174.700 0.329 0.000 1.143 4 T CA 1.469 63.673 62.100 0.174 0.000 1.090 4 T CB -0.838 68.049 68.868 0.032 0.000 0.922 4 T HN 0.616 nan 8.240 nan 0.000 0.521 5 N N 1.111 119.939 118.700 0.214 0.000 2.354 5 N HA -0.004 4.737 4.740 0.001 0.000 0.179 5 N C 1.711 177.356 175.510 0.225 0.000 1.021 5 N CA 1.333 54.507 53.050 0.208 0.000 0.887 5 N CB 0.098 38.656 38.487 0.119 0.000 0.974 5 N HN 0.667 nan 8.380 nan 0.000 0.437 6 T N -2.739 111.933 114.554 0.196 0.000 3.069 6 T HA 0.149 4.499 4.350 0.001 0.000 0.252 6 T C 0.293 175.096 174.700 0.171 0.000 1.053 6 T CA -0.550 61.645 62.100 0.159 0.000 0.964 6 T CB -0.526 68.403 68.868 0.101 0.000 1.005 6 T HN 0.028 nan 8.240 nan 0.000 0.532 7 F N 3.365 123.322 119.950 0.011 0.000 2.553 7 F HA 0.407 4.934 4.527 0.001 0.000 0.356 7 F C 0.402 176.034 175.800 -0.280 0.000 1.142 7 F CA -0.724 57.166 58.000 -0.183 0.000 1.322 7 F CB 0.514 39.343 39.000 -0.286 0.000 1.126 7 F HN 0.039 nan 8.300 nan 0.000 0.599 8 N N 4.738 123.081 118.700 -0.595 0.000 2.500 8 N HA 0.065 4.805 4.740 0.001 0.000 0.236 8 N C -0.175 175.171 175.510 -0.274 0.000 1.022 8 N CA -0.149 52.730 53.050 -0.286 0.000 0.935 8 N CB -0.020 38.344 38.487 -0.205 0.000 1.147 8 N HN 0.595 nan 8.380 nan 0.000 0.512 9 Y N 1.657 122.063 120.300 0.177 0.000 2.571 9 Y HA 0.117 4.667 4.550 0.001 0.000 0.294 9 Y C 1.855 177.812 175.900 0.095 0.000 1.141 9 Y CA 0.659 58.910 58.100 0.251 0.000 1.308 9 Y CB 0.204 38.876 38.460 0.353 0.000 1.002 9 Y HN 0.675 nan 8.280 nan 0.000 0.551 10 A N -0.842 122.045 122.820 0.112 0.000 2.411 10 A HA 0.289 4.609 4.320 0.001 0.000 0.251 10 A C 0.703 178.192 177.584 -0.158 0.000 1.317 10 A CA 0.479 52.503 52.037 -0.021 0.000 0.904 10 A CB -0.283 18.717 19.000 -0.000 0.000 0.993 10 A HN 0.170 nan 8.150 nan 0.000 0.504 11 T N -1.795 112.621 114.554 -0.230 0.000 2.864 11 T HA 0.550 4.900 4.350 0.001 0.000 0.299 11 T C -1.553 172.858 174.700 -0.482 0.000 1.166 11 T CA -0.419 61.468 62.100 -0.355 0.000 1.007 11 T CB 0.655 69.337 68.868 -0.309 0.000 1.219 11 T HN 0.132 nan 8.240 nan 0.000 0.506 12 Y N 2.487 122.663 120.300 -0.207 0.000 2.299 12 Y HA 0.456 5.006 4.550 0.001 0.000 0.326 12 Y C 1.261 176.901 175.900 -0.433 0.000 1.164 12 Y CA -0.326 57.671 58.100 -0.171 0.000 1.234 12 Y CB 0.654 39.147 38.460 0.055 0.000 1.219 12 Y HN 0.503 nan 8.280 nan 0.000 0.497 13 H N -0.084 119.057 119.070 0.118 0.000 2.676 13 H HA 0.389 4.946 4.556 0.001 0.000 0.352 13 H C -0.120 175.203 175.328 -0.009 0.000 1.193 13 H CA -0.557 55.508 56.048 0.029 0.000 1.243 13 H CB 1.860 31.643 29.762 0.035 0.000 1.751 13 H HN 0.666 nan 8.280 nan 0.000 0.567 14 T N -1.556 112.989 114.554 -0.015 0.000 2.862 14 T HA 0.190 4.540 4.350 0.001 0.000 0.276 14 T C 1.629 176.299 174.700 -0.051 0.000 0.974 14 T CA -0.897 60.987 62.100 -0.361 0.000 0.966 14 T CB 0.864 69.515 68.868 -0.362 0.000 1.072 14 T HN 0.397 nan 8.240 nan 0.000 0.538 15 L N 0.833 121.984 121.223 -0.120 0.000 2.042 15 L HA -0.127 4.213 4.340 0.001 0.000 0.210 15 L C 2.571 179.338 176.870 -0.172 0.000 1.076 15 L CA 2.438 57.226 54.840 -0.086 0.000 0.749 15 L CB -0.694 41.253 42.059 -0.186 0.000 0.893 15 L HN 0.895 nan 8.230 nan 0.000 0.432 16 D N -0.873 119.467 120.400 -0.100 0.000 2.144 16 D HA -0.264 4.377 4.640 0.001 0.000 0.199 16 D C 1.609 177.964 176.300 0.093 0.000 0.984 16 D CA 1.206 55.209 54.000 0.004 0.000 0.834 16 D CB -0.338 40.465 40.800 0.006 0.000 0.955 16 D HN 0.490 nan 8.370 nan 0.000 0.465 17 E N 0.399 120.650 120.200 0.085 0.000 2.072 17 E HA -0.024 4.327 4.350 0.001 0.000 0.190 17 E C 2.478 179.201 176.600 0.205 0.000 0.982 17 E CA 0.485 56.975 56.400 0.150 0.000 0.803 17 E CB 0.048 29.848 29.700 0.166 0.000 0.755 17 E HN 0.363 nan 8.360 nan 0.000 0.453 18 I N 0.211 120.896 120.570 0.193 0.000 2.439 18 I HA -0.211 3.960 4.170 0.001 0.000 0.251 18 I C 1.880 178.223 176.117 0.376 0.000 1.139 18 I CA 0.674 62.101 61.300 0.211 0.000 1.438 18 I CB -0.117 37.978 38.000 0.159 0.000 1.085 18 I HN 0.105 nan 8.210 nan 0.000 0.427 19 Y N 0.894 121.272 120.300 0.130 0.000 2.242 19 Y HA -0.251 4.300 4.550 0.001 0.000 0.291 19 Y C 2.338 178.264 175.900 0.044 0.000 1.137 19 Y CA 1.146 59.311 58.100 0.108 0.000 1.181 19 Y CB -0.955 37.605 38.460 0.168 0.000 0.989 19 Y HN 0.270 nan 8.280 nan 0.000 0.527 20 D N -0.648 119.889 120.400 0.229 0.000 2.117 20 D HA -0.231 4.410 4.640 0.001 0.000 0.198 20 D C 2.119 178.466 176.300 0.079 0.000 0.982 20 D CA 0.872 54.943 54.000 0.120 0.000 0.828 20 D CB -0.497 40.377 40.800 0.124 0.000 0.967 20 D HN 0.182 nan 8.370 nan 0.000 0.464 21 F N 0.551 120.467 119.950 -0.056 0.000 2.154 21 F HA -0.204 4.323 4.527 0.001 0.000 0.301 21 F C 2.058 177.747 175.800 -0.186 0.000 1.087 21 F CA 1.479 59.353 58.000 -0.210 0.000 1.274 21 F CB -0.222 38.496 39.000 -0.469 0.000 1.009 21 F HN -0.005 nan 8.300 nan 0.000 0.485 22 M N -0.048 119.522 119.600 -0.049 0.000 2.132 22 M HA -0.189 4.291 4.480 0.001 0.000 0.263 22 M C 1.824 177.943 176.300 -0.302 0.000 1.065 22 M CA 1.686 56.857 55.300 -0.215 0.000 1.122 22 M CB -0.574 31.934 32.600 -0.154 0.000 1.365 22 M HN 0.016 nan 8.290 nan 0.000 0.411 23 D N 0.769 121.025 120.400 -0.240 0.000 2.133 23 D HA -0.146 4.494 4.640 0.001 0.000 0.195 23 D C 2.046 178.218 176.300 -0.215 0.000 0.997 23 D CA 1.344 55.215 54.000 -0.215 0.000 0.840 23 D CB -0.364 40.349 40.800 -0.145 0.000 0.947 23 D HN 0.352 nan 8.370 nan 0.000 0.452 24 L N -0.051 121.030 121.223 -0.237 0.000 2.093 24 L HA -0.111 4.230 4.340 0.001 0.000 0.208 24 L C 2.413 179.109 176.870 -0.290 0.000 1.085 24 L CA 0.318 55.021 54.840 -0.228 0.000 0.755 24 L CB -0.331 41.609 42.059 -0.198 0.000 0.904 24 L HN 0.063 nan 8.230 nan 0.000 0.435 25 L N -0.410 120.540 121.223 -0.455 0.000 2.141 25 L HA -0.126 4.214 4.340 0.001 0.000 0.209 25 L C 2.301 179.066 176.870 -0.176 0.000 1.094 25 L CA 1.467 56.105 54.840 -0.337 0.000 0.763 25 L CB -0.262 41.473 42.059 -0.540 0.000 0.908 25 L HN -0.088 nan 8.230 nan 0.000 0.437 26 V N -0.375 119.405 119.914 -0.224 0.000 2.453 26 V HA -0.208 3.912 4.120 0.001 0.000 0.247 26 V C 2.714 178.724 176.094 -0.141 0.000 1.048 26 V CA 1.379 63.572 62.300 -0.178 0.000 1.049 26 V CB -1.013 30.688 31.823 -0.203 0.000 0.672 26 V HN 0.569 nan 8.190 nan 0.000 0.457 27 A N -0.617 122.113 122.820 -0.150 0.000 1.933 27 A HA -0.264 4.056 4.320 0.001 0.000 0.218 27 A C 2.134 179.624 177.584 -0.157 0.000 1.175 27 A CA 1.784 53.742 52.037 -0.132 0.000 0.628 27 A CB -0.362 18.565 19.000 -0.121 0.000 0.814 27 A HN 0.648 nan 8.150 nan 0.000 0.444 28 Q N -1.357 118.318 119.800 -0.209 0.000 2.331 28 Q HA 0.001 4.341 4.340 0.001 0.000 0.203 28 Q C -0.081 175.544 176.000 -0.624 0.000 0.944 28 Q CA 0.739 56.309 55.803 -0.388 0.000 0.892 28 Q CB 0.180 28.652 28.738 -0.443 0.000 0.983 28 Q HN 0.767 nan 8.270 nan 0.000 0.482 29 H N -0.998 118.017 119.070 -0.093 0.000 2.439 29 H HA 0.187 4.744 4.556 0.001 0.000 0.230 29 H C -2.059 173.212 175.328 -0.095 0.000 1.420 29 H CA -1.665 54.339 56.048 -0.072 0.000 1.305 29 H CB 1.021 30.750 29.762 -0.055 0.000 1.667 29 H HN 0.112 nan 8.280 nan 0.000 0.515 30 P HA -0.107 nan 4.420 nan 0.000 0.220 30 P C 1.224 178.496 177.300 -0.046 0.000 1.148 30 P CA 1.109 64.177 63.100 -0.054 0.000 0.803 30 P CB 0.535 32.199 31.700 -0.060 0.000 0.782 31 E N -2.009 118.178 120.200 -0.021 0.000 2.489 31 E HA 0.065 4.416 4.350 0.001 0.000 0.193 31 E C 1.335 177.898 176.600 -0.061 0.000 1.057 31 E CA 0.182 56.563 56.400 -0.032 0.000 0.866 31 E CB -0.274 29.421 29.700 -0.008 0.000 0.916 31 E HN 0.112 nan 8.360 nan 0.000 0.500 32 L N -1.303 119.882 121.223 -0.063 0.000 2.694 32 L HA 0.344 4.684 4.340 0.001 0.000 0.228 32 L C -0.157 176.602 176.870 -0.186 0.000 1.048 32 L CA 0.187 54.961 54.840 -0.110 0.000 0.887 32 L CB 1.191 43.219 42.059 -0.051 0.000 1.265 32 L HN -0.071 nan 8.230 nan 0.000 0.492 33 V N 0.233 120.014 119.914 -0.223 0.000 2.769 33 V HA 0.827 4.947 4.120 0.001 0.000 0.312 33 V C -0.878 175.024 176.094 -0.320 0.000 1.061 33 V CA 0.192 62.224 62.300 -0.446 0.000 0.931 33 V CB 2.111 33.570 31.823 -0.607 0.000 1.010 33 V HN 0.403 nan 8.190 nan 0.000 0.433 34 S N 4.999 120.497 115.700 -0.336 0.000 2.627 34 S HA 0.628 5.099 4.470 0.001 0.000 0.283 34 S C -1.099 173.378 174.600 -0.205 0.000 1.127 34 S CA -0.895 57.178 58.200 -0.210 0.000 0.863 34 S CB 2.010 65.137 63.200 -0.121 0.000 1.121 34 S HN 0.854 nan 8.310 nan 0.000 0.479 35 K N 1.642 121.946 120.400 -0.160 0.000 2.265 35 K HA 0.522 4.842 4.320 0.001 0.000 0.267 35 K C -1.429 175.150 176.600 -0.035 0.000 0.994 35 K CA -0.609 55.585 56.287 -0.155 0.000 0.860 35 K CB 0.520 32.849 32.500 -0.285 0.000 1.099 35 K HN 0.722 nan 8.250 nan 0.000 0.448 36 L N 3.433 124.691 121.223 0.059 0.000 2.334 36 L HA 0.378 4.718 4.340 0.001 0.000 0.276 36 L C -0.011 176.975 176.870 0.194 0.000 1.014 36 L CA -0.864 54.055 54.840 0.131 0.000 0.815 36 L CB 1.851 44.010 42.059 0.167 0.000 1.268 36 L HN 0.583 nan 8.230 nan 0.000 0.428 37 Q N 3.150 123.062 119.800 0.188 0.000 2.331 37 Q HA 0.300 4.641 4.340 0.001 0.000 0.257 37 Q C 0.462 176.492 176.000 0.050 0.000 0.957 37 Q CA -0.327 55.550 55.803 0.124 0.000 0.923 37 Q CB 1.236 30.030 28.738 0.093 0.000 1.212 37 Q HN 0.778 nan 8.270 nan 0.000 0.443 38 I N 0.454 121.022 120.570 -0.003 0.000 3.956 38 I HA 0.548 4.719 4.170 0.001 0.000 0.333 38 I C 0.498 176.628 176.117 0.022 0.000 1.302 38 I CA -0.015 61.291 61.300 0.009 0.000 1.122 38 I CB 0.585 38.524 38.000 -0.102 0.000 1.013 38 I HN 0.552 nan 8.210 nan 0.000 0.405 39 G N 0.769 109.559 108.800 -0.016 0.000 2.321 39 G HA2 0.502 4.462 3.960 0.001 0.000 0.296 39 G HA3 0.502 4.462 3.960 0.001 0.000 0.296 39 G C -1.934 172.938 174.900 -0.046 0.000 1.287 39 G CA -1.031 44.061 45.100 -0.014 0.000 0.846 39 G HN 0.128 nan 8.290 nan 0.000 0.508 40 R N -0.295 120.189 120.500 -0.026 0.000 2.750 40 R HA 0.747 5.088 4.340 0.001 0.000 0.281 40 R C 0.741 177.042 176.300 0.003 0.000 0.972 40 R CA 0.091 56.174 56.100 -0.029 0.000 0.912 40 R CB 1.786 32.071 30.300 -0.026 0.000 1.187 40 R HN 1.021 nan 8.270 nan 0.000 0.464 41 S N 1.756 117.472 115.700 0.027 0.000 2.655 41 S HA 0.038 4.509 4.470 0.001 0.000 0.265 41 S C 1.032 175.685 174.600 0.088 0.000 1.240 41 S CA -0.354 57.892 58.200 0.077 0.000 0.986 41 S CB 0.259 63.525 63.200 0.110 0.000 0.985 41 S HN 0.661 nan 8.310 nan 0.000 0.562 42 Y N 0.787 121.095 120.300 0.014 0.000 2.151 42 Y HA -0.111 4.440 4.550 0.001 0.000 0.284 42 Y C 2.098 178.002 175.900 0.006 0.000 1.166 42 Y CA 2.241 60.345 58.100 0.007 0.000 1.163 42 Y CB -0.048 38.417 38.460 0.008 0.000 0.974 42 Y HN 0.655 nan 8.280 nan 0.000 0.511 43 E N -0.144 120.107 120.200 0.085 0.000 2.394 43 E HA 0.184 4.535 4.350 0.001 0.000 0.191 43 E C 1.006 177.588 176.600 -0.030 0.000 1.044 43 E CA 0.479 56.865 56.400 -0.024 0.000 0.939 43 E CB -0.299 29.442 29.700 0.068 0.000 1.089 43 E HN 0.598 nan 8.360 nan 0.000 0.456 44 G N 1.571 110.353 108.800 -0.030 0.000 2.141 44 G HA2 -0.276 3.684 3.960 0.001 0.000 0.231 44 G HA3 -0.276 3.684 3.960 0.001 0.000 0.231 44 G C 0.274 175.181 174.900 0.012 0.000 0.984 44 G CA -0.159 44.928 45.100 -0.021 0.000 0.660 44 G HN 0.210 nan 8.290 nan 0.000 0.525 45 R N 0.786 121.310 120.500 0.039 0.000 2.410 45 R HA 0.451 4.792 4.340 0.001 0.000 0.288 45 R C -2.416 173.895 176.300 0.017 0.000 1.051 45 R CA -1.723 54.418 56.100 0.069 0.000 1.021 45 R CB 0.689 31.056 30.300 0.113 0.000 1.032 45 R HN 0.093 nan 8.270 nan 0.000 0.481 46 P HA 0.017 nan 4.420 nan 0.000 0.268 46 P C -0.530 176.548 177.300 -0.369 0.000 1.205 46 P CA 0.331 63.230 63.100 -0.334 0.000 0.771 46 P CB 0.514 31.780 31.700 -0.723 0.000 0.858 47 I N 3.539 123.914 120.570 -0.327 0.000 2.339 47 I HA 0.280 4.450 4.170 0.001 0.000 0.290 47 I C -0.348 175.611 176.117 -0.265 0.000 0.994 47 I CA -0.630 60.564 61.300 -0.177 0.000 1.191 47 I CB 0.559 38.538 38.000 -0.034 0.000 1.343 47 I HN 0.274 nan 8.210 nan 0.000 0.458 48 Y N 5.091 125.357 120.300 -0.056 0.000 2.446 48 Y HA 0.600 5.150 4.550 0.001 0.000 0.338 48 Y C -0.000 175.868 175.900 -0.052 0.000 1.055 48 Y CA -0.970 57.066 58.100 -0.106 0.000 1.101 48 Y CB 1.911 40.225 38.460 -0.244 0.000 1.221 48 Y HN 0.138 nan 8.280 nan 0.000 0.460 49 V N 4.435 124.430 119.914 0.135 0.000 2.540 49 V HA 0.389 4.510 4.120 0.001 0.000 0.302 49 V C -0.482 175.662 176.094 0.083 0.000 1.035 49 V CA -1.048 61.301 62.300 0.083 0.000 0.873 49 V CB 1.967 33.817 31.823 0.044 0.000 0.992 49 V HN 0.571 nan 8.190 nan 0.000 0.428 50 L N 4.771 126.037 121.223 0.072 0.000 2.305 50 L HA 0.514 4.854 4.340 0.001 0.000 0.281 50 L C 0.180 177.007 176.870 -0.071 0.000 1.085 50 L CA -0.203 54.610 54.840 -0.046 0.000 0.813 50 L CB 1.063 43.119 42.059 -0.005 0.000 1.157 50 L HN 0.570 nan 8.230 nan 0.000 0.436 51 K N 3.818 124.054 120.400 -0.273 0.000 2.265 51 K HA 0.448 4.768 4.320 0.001 0.000 0.267 51 K C -1.497 174.766 176.600 -0.563 0.000 0.994 51 K CA -0.493 55.553 56.287 -0.402 0.000 0.860 51 K CB 0.887 33.209 32.500 -0.295 0.000 1.099 51 K HN 0.227 nan 8.250 nan 0.000 0.448 52 F N 2.114 121.892 119.950 -0.287 0.000 2.411 52 F HA 0.375 4.902 4.527 0.001 0.000 0.352 52 F C 0.333 175.956 175.800 -0.294 0.000 1.123 52 F CA -0.416 57.452 58.000 -0.219 0.000 1.044 52 F CB 2.040 40.950 39.000 -0.149 0.000 1.135 52 F HN 0.408 nan 8.300 nan 0.000 0.461 53 S N 1.453 117.058 115.700 -0.158 0.000 2.533 53 S HA 0.357 4.828 4.470 0.001 0.000 0.271 53 S C 0.082 174.554 174.600 -0.212 0.000 1.143 53 S CA -0.442 57.649 58.200 -0.182 0.000 0.891 53 S CB 1.774 64.880 63.200 -0.157 0.000 1.105 53 S HN 0.584 nan 8.310 nan 0.000 0.468 54 T N 2.820 117.241 114.554 -0.221 0.000 3.081 54 T HA 0.529 4.879 4.350 0.001 0.000 0.250 54 T C 0.730 175.362 174.700 -0.114 0.000 1.100 54 T CA 0.927 62.895 62.100 -0.221 0.000 1.038 54 T CB -0.404 68.317 68.868 -0.244 0.000 0.962 54 T HN 1.357 nan 8.240 nan 0.000 0.516 55 G N -0.538 108.208 108.800 -0.091 0.000 2.270 55 G HA2 0.432 4.393 3.960 0.001 0.000 0.268 55 G HA3 0.432 4.393 3.960 0.001 0.000 0.268 55 G C 0.038 174.915 174.900 -0.038 0.000 1.312 55 G CA -0.420 44.647 45.100 -0.054 0.000 1.050 55 G HN 0.925 nan 8.290 nan 0.000 0.474 56 G N -1.485 107.300 108.800 -0.026 0.000 2.681 56 G HA2 0.398 4.359 3.960 0.001 0.000 0.220 56 G HA3 0.398 4.359 3.960 0.001 0.000 0.220 56 G C 0.074 174.965 174.900 -0.014 0.000 1.353 56 G CA 0.905 45.994 45.100 -0.019 0.000 0.872 56 G HN 2.261 nan 8.290 nan 0.000 0.557 57 S N -0.231 115.460 115.700 -0.016 0.000 2.672 57 S HA 0.571 5.041 4.470 0.001 0.000 0.291 57 S C 0.445 175.023 174.600 -0.038 0.000 1.145 57 S CA 0.620 58.807 58.200 -0.021 0.000 1.013 57 S CB 0.532 63.718 63.200 -0.024 0.000 1.017 57 S HN 1.572 nan 8.310 nan 0.000 0.487 58 N N 2.849 121.515 118.700 -0.057 0.000 2.689 58 N HA -0.168 4.573 4.740 0.001 0.000 0.263 58 N C -0.234 175.238 175.510 -0.063 0.000 0.987 58 N CA 0.457 53.424 53.050 -0.138 0.000 0.782 58 N CB -0.344 38.009 38.487 -0.223 0.000 0.903 58 N HN 0.637 nan 8.380 nan 0.000 0.547 59 R N 0.537 121.045 120.500 0.015 0.000 2.738 59 R HA 0.167 4.507 4.340 0.001 0.000 0.268 59 R C -2.033 174.313 176.300 0.077 0.000 1.062 59 R CA -1.004 55.116 56.100 0.034 0.000 1.158 59 R CB 0.187 30.504 30.300 0.028 0.000 1.046 59 R HN 0.169 nan 8.270 nan 0.000 0.493 60 P HA -0.116 nan 4.420 nan 0.000 0.264 60 P C -1.295 176.054 177.300 0.081 0.000 1.173 60 P CA 0.724 63.869 63.100 0.074 0.000 0.761 60 P CB 0.618 32.358 31.700 0.068 0.000 0.794 61 A N 3.163 125.998 122.820 0.025 0.000 2.515 61 A HA 0.775 5.096 4.320 0.001 0.000 0.296 61 A C -1.086 176.684 177.584 0.309 0.000 1.094 61 A CA -0.676 51.397 52.037 0.060 0.000 0.718 61 A CB 1.122 19.972 19.000 -0.250 0.000 1.307 61 A HN 0.414 nan 8.150 nan 0.000 0.408 62 I N 1.359 122.220 120.570 0.486 0.000 2.406 62 I HA 0.298 4.468 4.170 0.001 0.000 0.290 62 I C -0.652 175.919 176.117 0.758 0.000 0.999 62 I CA -0.278 61.366 61.300 0.573 0.000 1.124 62 I CB 1.478 39.683 38.000 0.342 0.000 1.289 62 I HN 0.752 nan 8.210 nan 0.000 0.441 63 W N 8.353 129.952 121.300 0.498 0.000 2.417 63 W HA 0.687 5.347 4.660 0.001 0.000 0.317 63 W C -1.650 174.913 176.519 0.073 0.000 1.121 63 W CA -0.617 56.842 57.345 0.191 0.000 1.208 63 W CB 1.301 30.530 29.460 -0.385 0.000 1.253 63 W HN 0.326 nan 8.180 nan 0.000 0.533 64 I N 5.499 125.712 120.570 -0.596 0.000 2.534 64 I HA 0.120 4.291 4.170 0.001 0.000 0.288 64 I C -1.042 174.733 176.117 -0.571 0.000 1.077 64 I CA -0.571 60.544 61.300 -0.309 0.000 1.051 64 I CB 2.221 40.246 38.000 0.042 0.000 1.234 64 I HN 0.341 nan 8.210 nan 0.000 0.425 65 D N 6.310 126.575 120.400 -0.226 0.000 2.419 65 D HA 0.830 5.470 4.640 0.001 0.000 0.234 65 D C -1.070 175.284 176.300 0.089 0.000 1.014 65 D CA -0.547 53.416 54.000 -0.062 0.000 0.919 65 D CB 2.072 43.034 40.800 0.270 0.000 1.366 65 D HN 0.215 nan 8.370 nan 0.000 0.490 66 L N -0.330 120.935 121.223 0.072 0.000 2.376 66 L HA 0.732 5.073 4.340 0.001 0.000 0.258 66 L C 1.047 177.944 176.870 0.045 0.000 1.013 66 L CA -0.593 54.289 54.840 0.070 0.000 0.822 66 L CB 2.189 44.264 42.059 0.028 0.000 1.388 66 L HN 0.845 nan 8.230 nan 0.000 0.413 67 G N 0.624 109.442 108.800 0.030 0.000 2.153 67 G HA2 -0.297 3.663 3.960 0.001 0.000 0.252 67 G HA3 -0.297 3.663 3.960 0.001 0.000 0.252 67 G C 0.783 175.709 174.900 0.044 0.000 0.994 67 G CA 0.674 45.794 45.100 0.034 0.000 0.698 67 G HN 0.709 nan 8.290 nan 0.000 0.521 68 I N -0.450 120.107 120.570 -0.023 0.000 2.454 68 I HA 0.026 4.196 4.170 0.001 0.000 0.254 68 I C 1.027 177.100 176.117 -0.073 0.000 1.156 68 I CA 0.878 62.166 61.300 -0.020 0.000 1.433 68 I CB 0.095 38.087 38.000 -0.014 0.000 1.082 68 I HN 0.437 nan 8.210 nan 0.000 0.432 69 H N -0.669 118.394 119.070 -0.011 0.000 2.541 69 H HA 0.165 4.722 4.556 0.001 0.000 0.316 69 H C 1.375 176.750 175.328 0.078 0.000 1.043 69 H CA -0.097 55.954 56.048 0.005 0.000 1.232 69 H CB 1.243 30.973 29.762 -0.053 0.000 1.406 69 H HN 0.122 nan 8.280 nan 0.000 0.469 70 S N 3.409 119.276 115.700 0.278 0.000 2.423 70 S HA -0.199 4.272 4.470 0.001 0.000 0.231 70 S C 1.849 176.716 174.600 0.446 0.000 1.014 70 S CA 0.691 59.136 58.200 0.410 0.000 0.965 70 S CB -0.061 63.440 63.200 0.502 0.000 0.785 70 S HN 0.724 nan 8.310 nan 0.000 0.495 71 R N 1.642 122.233 120.500 0.152 0.000 2.307 71 R HA 0.152 4.493 4.340 0.001 0.000 0.199 71 R C 0.178 176.468 176.300 -0.017 0.000 1.000 71 R CA 0.672 56.723 56.100 -0.082 0.000 1.023 71 R CB -0.605 29.434 30.300 -0.435 0.000 0.908 71 R HN 0.442 nan 8.270 nan 0.000 0.473 72 E N 1.077 121.400 120.200 0.205 0.000 2.346 72 E HA -0.034 4.316 4.350 0.001 0.000 0.317 72 E C -0.267 176.602 176.600 0.448 0.000 1.404 72 E CA -0.500 56.111 56.400 0.353 0.000 1.534 72 E CB -0.026 29.870 29.700 0.327 0.000 1.309 72 E HN 0.356 nan 8.360 nan 0.000 0.499 73 W N 0.478 121.876 121.300 0.164 0.000 2.364 73 W HA -0.161 4.500 4.660 0.001 0.000 0.281 73 W C 1.813 178.507 176.519 0.292 0.000 1.219 73 W CA 0.157 57.602 57.345 0.167 0.000 1.220 73 W CB -0.445 28.916 29.460 -0.166 0.000 1.127 73 W HN 0.424 nan 8.180 nan 0.000 0.556 74 I N 1.067 121.947 120.570 0.517 0.000 2.567 74 I HA -0.250 3.921 4.170 0.001 0.000 0.257 74 I C 2.482 178.747 176.117 0.245 0.000 1.184 74 I CA 2.285 63.837 61.300 0.420 0.000 1.451 74 I CB -0.776 37.411 38.000 0.312 0.000 1.089 74 I HN 0.004 nan 8.210 nan 0.000 0.441 75 T N -2.166 112.528 114.554 0.233 0.000 2.770 75 T HA -0.162 4.189 4.350 0.001 0.000 0.263 75 T C 1.805 176.536 174.700 0.052 0.000 1.039 75 T CA 1.221 63.395 62.100 0.122 0.000 1.142 75 T CB -0.506 68.447 68.868 0.141 0.000 0.868 75 T HN 0.329 nan 8.240 nan 0.000 0.435 76 Q N 1.687 121.525 119.800 0.063 0.000 2.124 76 Q HA 0.298 4.639 4.340 0.001 0.000 0.202 76 Q C 2.644 178.644 176.000 -0.000 0.000 0.977 76 Q CA 1.596 57.370 55.803 -0.047 0.000 0.850 76 Q CB -0.870 27.720 28.738 -0.246 0.000 0.901 76 Q HN 0.737 nan 8.270 nan 0.000 0.429 77 A N -0.157 122.732 122.820 0.115 0.000 1.933 77 A HA -0.176 4.145 4.320 0.001 0.000 0.218 77 A C 2.208 179.798 177.584 0.010 0.000 1.175 77 A CA 1.842 53.943 52.037 0.106 0.000 0.628 77 A CB -0.832 18.248 19.000 0.134 0.000 0.814 77 A HN 0.361 nan 8.150 nan 0.000 0.444 78 T N -0.400 114.103 114.554 -0.085 0.000 2.821 78 T HA -0.005 4.346 4.350 0.001 0.000 0.267 78 T C 1.939 176.362 174.700 -0.462 0.000 1.046 78 T CA 1.312 63.228 62.100 -0.308 0.000 1.139 78 T CB -0.462 68.146 68.868 -0.433 0.000 0.871 78 T HN 0.580 nan 8.240 nan 0.000 0.454 79 G N 0.991 109.609 108.800 -0.303 0.000 2.422 79 G HA2 -0.155 3.805 3.960 0.001 0.000 0.218 79 G HA3 -0.155 3.805 3.960 0.001 0.000 0.218 79 G C 1.676 176.508 174.900 -0.114 0.000 1.146 79 G CA 0.780 45.757 45.100 -0.205 0.000 0.769 79 G HN 0.435 nan 8.290 nan 0.000 0.547 80 V N -0.592 119.256 119.914 -0.110 0.000 2.343 80 V HA -0.156 3.964 4.120 0.001 0.000 0.247 80 V C 2.230 178.300 176.094 -0.041 0.000 1.051 80 V CA 1.797 63.965 62.300 -0.220 0.000 1.036 80 V CB -0.560 31.036 31.823 -0.378 0.000 0.654 80 V HN 0.642 nan 8.190 nan 0.000 0.451 81 W N -0.226 120.999 121.300 -0.124 0.000 2.388 81 W HA -0.116 4.544 4.660 0.001 0.000 0.294 81 W C 2.186 178.554 176.519 -0.252 0.000 1.212 81 W CA 1.062 58.309 57.345 -0.164 0.000 1.271 81 W CB -0.202 29.175 29.460 -0.139 0.000 1.126 81 W HN 0.186 nan 8.180 nan 0.000 0.535 82 F N 0.857 120.636 119.950 -0.286 0.000 2.095 82 F HA -0.168 4.360 4.527 0.001 0.000 0.298 82 F C 2.557 177.521 175.800 -1.393 0.000 1.104 82 F CA 1.473 58.958 58.000 -0.858 0.000 1.232 82 F CB -1.710 36.837 39.000 -0.755 0.000 0.987 82 F HN -0.003 nan 8.300 nan 0.000 0.475 83 A N -0.260 122.192 122.820 -0.614 0.000 1.883 83 A HA -0.270 4.051 4.320 0.001 0.000 0.217 83 A C 2.247 179.654 177.584 -0.294 0.000 1.186 83 A CA 2.211 54.011 52.037 -0.395 0.000 0.624 83 A CB -0.707 18.406 19.000 0.189 0.000 0.822 83 A HN 0.241 nan 8.150 nan 0.000 0.444 84 K N -0.019 120.231 120.400 -0.251 0.000 2.057 84 K HA -0.103 4.218 4.320 0.001 0.000 0.206 84 K C 2.070 178.327 176.600 -0.572 0.000 1.050 84 K CA 1.628 57.719 56.287 -0.327 0.000 0.935 84 K CB -0.215 32.027 32.500 -0.430 0.000 0.715 84 K HN 0.224 nan 8.250 nan 0.000 0.439 85 K N -0.052 119.791 120.400 -0.929 0.000 2.044 85 K HA -0.139 4.182 4.320 0.001 0.000 0.210 85 K C 1.998 178.180 176.600 -0.696 0.000 1.049 85 K CA 1.432 57.099 56.287 -1.033 0.000 0.927 85 K CB -0.422 31.183 32.500 -1.493 0.000 0.713 85 K HN 0.140 nan 8.250 nan 0.000 0.443 86 F N 0.897 120.357 119.950 -0.817 0.000 2.161 86 F HA -0.174 4.354 4.527 0.001 0.000 0.300 86 F C 2.605 178.297 175.800 -0.181 0.000 1.089 86 F CA 1.737 59.360 58.000 -0.629 0.000 1.282 86 F CB -1.670 36.859 39.000 -0.784 0.000 1.010 86 F HN 0.202 nan 8.300 nan 0.000 0.485 87 T N -3.005 111.515 114.554 -0.057 0.000 3.067 87 T HA -0.029 4.322 4.350 0.001 0.000 0.261 87 T C 1.551 176.170 174.700 -0.135 0.000 1.110 87 T CA 0.908 62.914 62.100 -0.156 0.000 1.113 87 T CB -0.255 68.232 68.868 -0.634 0.000 0.917 87 T HN 0.327 nan 8.240 nan 0.000 0.499 88 E N 1.091 121.189 120.200 -0.170 0.000 2.122 88 E HA 0.034 4.385 4.350 0.001 0.000 0.190 88 E C 1.779 178.353 176.600 -0.043 0.000 0.977 88 E CA 0.646 56.972 56.400 -0.123 0.000 0.820 88 E CB -0.019 29.551 29.700 -0.216 0.000 0.770 88 E HN 0.380 nan 8.360 nan 0.000 0.462 89 N N -0.115 118.567 118.700 -0.030 0.000 2.415 89 N HA -0.053 4.688 4.740 0.001 0.000 0.176 89 N C -0.211 175.484 175.510 0.309 0.000 1.042 89 N CA 0.146 53.253 53.050 0.095 0.000 0.902 89 N CB 0.006 38.505 38.487 0.019 0.000 0.986 89 N HN 0.108 nan 8.380 nan 0.000 0.447 90 Y N 0.896 121.377 120.300 0.302 0.000 2.632 90 Y HA 0.286 4.836 4.550 0.001 0.000 0.329 90 Y C 1.557 177.510 175.900 0.088 0.000 1.174 90 Y CA 0.900 59.123 58.100 0.204 0.000 1.469 90 Y CB -0.079 38.449 38.460 0.112 0.000 1.242 90 Y HN 0.299 nan 8.280 nan 0.000 0.540 91 G N 4.084 112.472 108.800 -0.688 0.000 2.729 91 G HA2 -0.315 3.645 3.960 0.001 0.000 0.216 91 G HA3 -0.315 3.645 3.960 0.001 0.000 0.216 91 G C 1.101 175.893 174.900 -0.179 0.000 1.252 91 G CA 0.361 45.191 45.100 -0.450 0.000 0.751 91 G HN 0.514 nan 8.290 nan 0.000 0.527 92 Q N 0.771 120.527 119.800 -0.074 0.000 2.049 92 Q HA 0.019 4.360 4.340 0.001 0.000 0.198 92 Q C 1.261 177.268 176.000 0.011 0.000 0.971 92 Q CA 1.032 56.824 55.803 -0.020 0.000 0.833 92 Q CB -0.365 28.376 28.738 0.006 0.000 0.896 92 Q HN 0.644 nan 8.270 nan 0.000 0.434 93 N N 1.810 120.552 118.700 0.070 0.000 2.406 93 N HA 0.031 4.771 4.740 0.001 0.000 0.251 93 N C -1.910 173.644 175.510 0.074 0.000 1.069 93 N CA -1.505 51.609 53.050 0.107 0.000 0.947 93 N CB 1.688 40.305 38.487 0.217 0.000 1.111 93 N HN -0.120 nan 8.380 nan 0.000 0.497 94 P HA -0.160 nan 4.420 nan 0.000 0.216 94 P C 0.992 178.297 177.300 0.009 0.000 1.153 94 P CA 1.507 64.605 63.100 -0.003 0.000 0.858 94 P CB 0.210 31.904 31.700 -0.010 0.000 0.789 95 S N -0.800 114.921 115.700 0.036 0.000 2.377 95 S HA -0.092 4.378 4.470 0.001 0.000 0.223 95 S C 1.873 176.513 174.600 0.066 0.000 1.030 95 S CA 0.388 58.604 58.200 0.026 0.000 0.970 95 S CB -1.560 61.645 63.200 0.009 0.000 0.830 95 S HN -0.003 nan 8.310 nan 0.000 0.473 96 F N 3.308 123.267 119.950 0.014 0.000 2.171 96 F HA -0.108 4.420 4.527 0.001 0.000 0.300 96 F C 2.365 178.212 175.800 0.078 0.000 1.090 96 F CA 1.416 59.454 58.000 0.063 0.000 1.293 96 F CB -1.137 37.963 39.000 0.166 0.000 1.013 96 F HN 0.124 nan 8.300 nan 0.000 0.486 97 T N 0.334 114.855 114.554 -0.054 0.000 2.746 97 T HA -0.157 4.194 4.350 0.001 0.000 0.267 97 T C 2.217 176.868 174.700 -0.081 0.000 1.039 97 T CA 1.387 63.407 62.100 -0.134 0.000 1.142 97 T CB -0.738 67.989 68.868 -0.235 0.000 0.866 97 T HN 0.348 nan 8.240 nan 0.000 0.444 98 A N 0.738 123.509 122.820 -0.082 0.000 1.969 98 A HA 0.029 4.350 4.320 0.001 0.000 0.218 98 A C 2.229 179.759 177.584 -0.091 0.000 1.169 98 A CA 1.000 52.998 52.037 -0.065 0.000 0.635 98 A CB -0.659 18.312 19.000 -0.049 0.000 0.810 98 A HN 0.526 nan 8.150 nan 0.000 0.445 99 I N -1.173 119.310 120.570 -0.146 0.000 2.202 99 I HA -0.192 3.978 4.170 0.001 0.000 0.242 99 I C 2.153 178.141 176.117 -0.215 0.000 1.091 99 I CA 0.904 62.106 61.300 -0.164 0.000 1.368 99 I CB -0.154 37.745 38.000 -0.167 0.000 1.058 99 I HN 0.265 nan 8.210 nan 0.000 0.410 100 L N 0.241 121.249 121.223 -0.357 0.000 2.478 100 L HA -0.101 4.239 4.340 0.001 0.000 0.223 100 L C 1.447 178.203 176.870 -0.190 0.000 1.140 100 L CA 1.627 56.256 54.840 -0.351 0.000 0.842 100 L CB -0.753 40.950 42.059 -0.594 0.000 0.953 100 L HN 0.151 nan 8.230 nan 0.000 0.452 101 D N -1.974 118.385 120.400 -0.070 0.000 2.347 101 D HA 0.041 4.682 4.640 0.001 0.000 0.213 101 D C 1.736 178.011 176.300 -0.041 0.000 0.985 101 D CA 0.620 54.611 54.000 -0.015 0.000 0.879 101 D CB 0.563 41.382 40.800 0.033 0.000 0.919 101 D HN 0.240 nan 8.370 nan 0.000 0.526 102 S N -1.143 114.522 115.700 -0.057 0.000 2.554 102 S HA 0.288 4.758 4.470 0.001 0.000 0.227 102 S C 0.728 175.308 174.600 -0.034 0.000 1.050 102 S CA -0.129 58.048 58.200 -0.039 0.000 0.927 102 S CB 1.375 64.556 63.200 -0.031 0.000 0.859 102 S HN 0.063 nan 8.310 nan 0.000 0.494 103 M N 1.108 120.675 119.600 -0.055 0.000 2.618 103 M HA 0.476 4.957 4.480 0.001 0.000 0.281 103 M C -1.871 174.396 176.300 -0.055 0.000 1.267 103 M CA -0.782 54.503 55.300 -0.024 0.000 0.845 103 M CB 1.808 34.410 32.600 0.004 0.000 1.732 103 M HN -0.158 nan 8.290 nan 0.000 0.461 104 D N 1.250 121.651 120.400 0.003 0.000 2.268 104 D HA 0.701 5.341 4.640 0.001 0.000 0.249 104 D C -0.903 175.404 176.300 0.010 0.000 1.008 104 D CA -0.141 53.831 54.000 -0.046 0.000 0.939 104 D CB 1.764 42.542 40.800 -0.036 0.000 1.170 104 D HN 0.388 nan 8.370 nan 0.000 0.468 105 I N 1.009 121.526 120.570 -0.087 0.000 2.466 105 I HA 0.309 4.479 4.170 0.001 0.000 0.289 105 I C -0.949 175.195 176.117 0.044 0.000 1.026 105 I CA -0.765 60.578 61.300 0.072 0.000 1.078 105 I CB 1.285 39.224 38.000 -0.102 0.000 1.249 105 I HN 0.057 nan 8.210 nan 0.000 0.429 106 F N 6.485 126.647 119.950 0.353 0.000 2.427 106 F HA 0.506 5.034 4.527 0.001 0.000 0.346 106 F C -0.307 175.487 175.800 -0.010 0.000 1.120 106 F CA -0.738 57.434 58.000 0.286 0.000 1.033 106 F CB 1.635 40.948 39.000 0.521 0.000 1.126 106 F HN 0.218 nan 8.300 nan 0.000 0.462 107 L N 3.826 125.163 121.223 0.190 0.000 2.342 107 L HA 0.432 4.773 4.340 0.001 0.000 0.276 107 L C -0.660 176.178 176.870 -0.054 0.000 0.997 107 L CA -0.307 54.570 54.840 0.061 0.000 0.838 107 L CB 1.442 43.701 42.059 0.334 0.000 1.224 107 L HN 0.640 nan 8.230 nan 0.000 0.416 108 E N 4.681 124.733 120.200 -0.247 0.000 2.063 108 E HA 0.265 4.615 4.350 0.001 0.000 0.265 108 E C 0.482 177.072 176.600 -0.016 0.000 0.919 108 E CA -0.179 56.158 56.400 -0.105 0.000 0.756 108 E CB 0.770 30.405 29.700 -0.108 0.000 1.120 108 E HN 0.793 nan 8.360 nan 0.000 0.414 109 I N 3.078 123.669 120.570 0.036 0.000 2.353 109 I HA -0.079 4.091 4.170 0.001 0.000 0.248 109 I C 0.405 176.513 176.117 -0.015 0.000 1.119 109 I CA 0.561 61.871 61.300 0.016 0.000 1.417 109 I CB 0.412 38.434 38.000 0.036 0.000 1.078 109 I HN 0.303 nan 8.210 nan 0.000 0.421 110 V N 1.220 121.156 119.914 0.036 0.000 2.250 110 V HA 0.129 4.249 4.120 0.001 0.000 0.268 110 V C 0.855 177.004 176.094 0.092 0.000 1.043 110 V CA -0.118 62.178 62.300 -0.006 0.000 0.814 110 V CB 0.578 32.412 31.823 0.019 0.000 1.072 110 V HN 0.191 nan 8.190 nan 0.000 0.451 111 T N 1.349 115.962 114.554 0.097 0.000 3.023 111 T HA -0.058 4.293 4.350 0.001 0.000 0.266 111 T C 0.946 175.738 174.700 0.154 0.000 1.093 111 T CA 1.132 63.325 62.100 0.155 0.000 1.129 111 T CB -0.148 68.837 68.868 0.194 0.000 0.899 111 T HN 0.660 nan 8.240 nan 0.000 0.491 112 N N 1.230 120.021 118.700 0.151 0.000 2.804 112 N HA 0.147 4.888 4.740 0.001 0.000 0.251 112 N C -2.239 173.414 175.510 0.238 0.000 1.250 112 N CA -1.918 51.245 53.050 0.189 0.000 0.820 112 N CB 1.649 40.259 38.487 0.205 0.000 1.156 112 N HN -0.019 nan 8.380 nan 0.000 0.512 113 P HA -0.070 nan 4.420 nan 0.000 0.220 113 P C 0.345 177.802 177.300 0.262 0.000 1.152 113 P CA 1.074 64.323 63.100 0.248 0.000 0.812 113 P CB 0.389 32.213 31.700 0.207 0.000 0.792 114 N N 0.170 119.001 118.700 0.218 0.000 2.106 114 N HA -0.086 4.655 4.740 0.001 0.000 0.188 114 N C 2.253 177.905 175.510 0.237 0.000 1.029 114 N CA 1.063 54.224 53.050 0.184 0.000 0.848 114 N CB -0.705 37.869 38.487 0.145 0.000 1.007 114 N HN 0.136 nan 8.380 nan 0.000 0.423 115 G N 0.767 109.762 108.800 0.324 0.000 2.422 115 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 115 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 115 G C 1.249 176.472 174.900 0.539 0.000 1.146 115 G CA 0.272 45.675 45.100 0.505 0.000 0.769 115 G HN 0.219 nan 8.290 nan 0.000 0.547 116 F N 2.426 122.561 119.950 0.309 0.000 2.134 116 F HA 0.074 4.601 4.527 0.001 0.000 0.299 116 F C 2.766 178.770 175.800 0.339 0.000 1.097 116 F CA 1.093 59.277 58.000 0.307 0.000 1.264 116 F CB -0.399 38.713 39.000 0.187 0.000 1.001 116 F HN 0.222 nan 8.300 nan 0.000 0.479 117 A N -0.695 122.263 122.820 0.229 0.000 1.969 117 A HA -0.189 4.131 4.320 0.001 0.000 0.218 117 A C 2.109 179.786 177.584 0.155 0.000 1.169 117 A CA 1.297 53.383 52.037 0.081 0.000 0.635 117 A CB -1.510 17.540 19.000 0.084 0.000 0.810 117 A HN 0.454 nan 8.150 nan 0.000 0.445 118 F N 1.962 121.933 119.950 0.036 0.000 2.234 118 F HA -0.132 4.396 4.527 0.001 0.000 0.299 118 F C 2.588 178.408 175.800 0.033 0.000 1.087 118 F CA 2.033 60.012 58.000 -0.035 0.000 1.340 118 F CB -0.393 38.489 39.000 -0.197 0.000 1.031 118 F HN 0.339 nan 8.300 nan 0.000 0.500 119 T N -3.684 111.007 114.554 0.228 0.000 3.035 119 T HA -0.135 4.216 4.350 0.001 0.000 0.268 119 T C 1.827 176.540 174.700 0.022 0.000 1.109 119 T CA 1.348 63.529 62.100 0.134 0.000 1.119 119 T CB -0.638 68.420 68.868 0.317 0.000 0.900 119 T HN 0.421 nan 8.240 nan 0.000 0.503 120 H N 0.397 119.454 119.070 -0.023 0.000 2.497 120 H HA 0.275 4.832 4.556 0.001 0.000 0.282 120 H C 2.051 177.326 175.328 -0.089 0.000 1.003 120 H CA 1.082 57.107 56.048 -0.039 0.000 1.307 120 H CB 0.473 30.112 29.762 -0.206 0.000 1.437 120 H HN 0.423 nan 8.280 nan 0.000 0.544 121 S N -0.321 115.355 115.700 -0.039 0.000 2.468 121 S HA 0.038 4.509 4.470 0.001 0.000 0.226 121 S C 1.504 175.959 174.600 -0.243 0.000 1.051 121 S CA 0.391 58.525 58.200 -0.111 0.000 0.943 121 S CB 0.687 63.841 63.200 -0.077 0.000 0.810 121 S HN 0.443 nan 8.310 nan 0.000 0.509 122 E N -0.153 119.744 120.200 -0.506 0.000 2.489 122 E HA 0.204 4.555 4.350 0.001 0.000 0.208 122 E C -0.424 175.814 176.600 -0.602 0.000 0.814 122 E CA 0.030 56.059 56.400 -0.617 0.000 1.348 122 E CB 0.516 29.686 29.700 -0.883 0.000 1.334 122 E HN 0.129 nan 8.360 nan 0.000 0.672 123 N N 0.976 119.270 118.700 -0.677 0.000 2.558 123 N HA 0.121 4.862 4.740 0.001 0.000 0.285 123 N C 0.012 175.460 175.510 -0.103 0.000 1.112 123 N CA -0.137 52.752 53.050 -0.269 0.000 0.857 123 N CB 1.120 39.554 38.487 -0.088 0.000 1.376 123 N HN -0.127 nan 8.380 nan 0.000 0.526 124 R N 2.308 122.720 120.500 -0.148 0.000 2.193 124 R HA 0.092 4.432 4.340 0.001 0.000 0.229 124 R C 0.522 176.700 176.300 -0.204 0.000 1.110 124 R CA 0.858 56.817 56.100 -0.235 0.000 0.988 124 R CB 0.182 30.249 30.300 -0.387 0.000 0.871 124 R HN 0.572 nan 8.270 nan 0.000 0.458 125 L N 0.065 121.235 121.223 -0.088 0.000 2.848 125 L HA 0.178 4.518 4.340 0.001 0.000 0.240 125 L C 0.267 177.113 176.870 -0.039 0.000 1.232 125 L CA -0.474 54.292 54.840 -0.123 0.000 1.031 125 L CB -0.002 42.006 42.059 -0.084 0.000 1.338 125 L HN 0.160 nan 8.230 nan 0.000 0.509 126 W N 2.042 123.324 121.300 -0.030 0.000 2.253 126 W HA 0.047 4.707 4.660 0.001 0.000 0.322 126 W C 0.995 177.531 176.519 0.027 0.000 1.342 126 W CA 0.091 57.486 57.345 0.084 0.000 1.218 126 W CB 0.927 30.586 29.460 0.333 0.000 1.205 126 W HN 0.272 nan 8.180 nan 0.000 0.551 127 R N 3.730 123.778 120.500 -0.754 0.000 2.164 127 R HA 0.077 4.418 4.340 0.001 0.000 0.198 127 R C 0.569 176.696 176.300 -0.288 0.000 1.028 127 R CA 0.370 56.199 56.100 -0.452 0.000 1.083 127 R CB 0.136 30.143 30.300 -0.488 0.000 1.026 127 R HN 0.324 nan 8.270 nan 0.000 0.514 128 K N 0.789 120.813 120.400 -0.627 0.000 2.273 128 K HA 0.096 4.416 4.320 0.001 0.000 0.240 128 K C 0.440 177.172 176.600 0.220 0.000 1.056 128 K CA 0.213 56.412 56.287 -0.147 0.000 0.910 128 K CB 0.645 33.022 32.500 -0.206 0.000 1.196 128 K HN 0.180 nan 8.250 nan 0.000 0.509 129 T N -1.003 113.685 114.554 0.225 0.000 2.801 129 T HA 0.195 4.546 4.350 0.001 0.000 0.324 129 T C 0.767 175.628 174.700 0.269 0.000 1.088 129 T CA -0.466 61.774 62.100 0.232 0.000 0.975 129 T CB 0.424 69.351 68.868 0.098 0.000 1.316 129 T HN 0.351 nan 8.240 nan 0.000 0.533 130 R N -0.204 120.329 120.500 0.055 0.000 2.613 130 R HA 0.375 4.716 4.340 0.001 0.000 0.361 130 R C 0.239 176.324 176.300 -0.358 0.000 1.072 130 R CA -0.370 55.659 56.100 -0.118 0.000 1.089 130 R CB -0.495 29.697 30.300 -0.179 0.000 1.343 130 R HN 0.562 nan 8.270 nan 0.000 0.571 131 S N 0.909 116.287 115.700 -0.537 0.000 2.573 131 S HA 0.019 4.489 4.470 0.001 0.000 0.297 131 S C 0.428 174.698 174.600 -0.551 0.000 1.280 131 S CA 0.156 57.754 58.200 -1.004 0.000 1.061 131 S CB 0.850 63.763 63.200 -0.478 0.000 0.812 131 S HN -0.049 nan 8.310 nan 0.000 0.500 132 V N 4.459 124.075 119.914 -0.496 0.000 2.370 132 V HA 0.218 4.338 4.120 0.001 0.000 0.279 132 V C 0.349 176.416 176.094 -0.045 0.000 1.029 132 V CA -0.613 61.607 62.300 -0.134 0.000 0.870 132 V CB 1.493 33.318 31.823 0.003 0.000 0.984 132 V HN 0.908 nan 8.190 nan 0.000 0.451 133 T N 3.384 117.919 114.554 -0.031 0.000 2.782 133 T HA 0.069 4.420 4.350 0.001 0.000 0.298 133 T C 1.275 175.974 174.700 -0.001 0.000 0.944 133 T CA 0.098 62.197 62.100 -0.002 0.000 1.001 133 T CB 0.577 69.425 68.868 -0.033 0.000 0.932 133 T HN 0.904 nan 8.240 nan 0.000 0.524 134 S N 1.769 117.482 115.700 0.021 0.000 2.547 134 S HA -0.085 4.385 4.470 0.001 0.000 0.235 134 S C 1.958 176.564 174.600 0.010 0.000 0.980 134 S CA 0.238 58.450 58.200 0.020 0.000 0.941 134 S CB -0.264 62.957 63.200 0.036 0.000 0.763 134 S HN 0.546 nan 8.310 nan 0.000 0.532 135 S N 1.230 116.932 115.700 0.004 0.000 2.414 135 S HA 0.144 4.614 4.470 0.001 0.000 0.227 135 S C 0.896 175.482 174.600 -0.024 0.000 1.022 135 S CA 0.224 58.421 58.200 -0.006 0.000 0.958 135 S CB -0.098 63.098 63.200 -0.006 0.000 0.797 135 S HN 0.521 nan 8.310 nan 0.000 0.493 136 S N -0.160 115.518 115.700 -0.037 0.000 2.715 136 S HA 0.518 4.989 4.470 0.001 0.000 0.307 136 S C 0.356 174.936 174.600 -0.032 0.000 1.119 136 S CA -0.728 57.443 58.200 -0.047 0.000 0.937 136 S CB 1.593 64.740 63.200 -0.087 0.000 1.150 136 S HN 0.167 nan 8.310 nan 0.000 0.521 137 L N 0.520 121.726 121.223 -0.028 0.000 2.529 137 L HA 0.232 4.573 4.340 0.001 0.000 0.223 137 L C -0.192 176.671 176.870 -0.011 0.000 1.113 137 L CA 0.342 55.172 54.840 -0.015 0.000 0.861 137 L CB 0.116 42.171 42.059 -0.007 0.000 1.012 137 L HN 0.602 nan 8.230 nan 0.000 0.461 138 c N 0.419 119.006 118.600 -0.022 0.000 2.585 138 c HA 0.328 4.899 4.570 0.001 0.000 0.406 138 c C 0.628 174.718 174.090 0.001 0.000 1.312 138 c CA -0.857 55.472 56.329 0.000 0.000 1.924 138 c CB 0.581 43.065 42.510 -0.043 0.000 2.578 138 c HN -0.014 nan 8.230 nan 0.000 0.580 139 V N 3.674 123.635 119.914 0.080 0.000 2.630 139 V HA 0.893 5.013 4.120 0.001 0.000 0.305 139 V C 0.619 176.842 176.094 0.216 0.000 1.046 139 V CA 0.742 63.084 62.300 0.070 0.000 0.934 139 V CB 1.199 32.989 31.823 -0.055 0.000 1.003 139 V HN 1.400 nan 8.190 nan 0.000 0.451 140 G N 2.761 111.635 108.800 0.123 0.000 2.712 140 G HA2 0.043 4.004 3.960 0.001 0.000 0.686 140 G HA3 0.043 4.004 3.960 0.001 0.000 0.686 140 G C -1.210 173.817 174.900 0.212 0.000 1.321 140 G CA -0.393 44.818 45.100 0.185 0.000 0.813 140 G HN 0.951 nan 8.290 nan 0.000 0.599 141 V N 1.357 121.358 119.914 0.146 0.000 2.735 141 V HA 0.527 4.647 4.120 0.001 0.000 0.310 141 V C -0.085 176.055 176.094 0.077 0.000 1.061 141 V CA -0.595 61.771 62.300 0.110 0.000 0.913 141 V CB 1.938 33.740 31.823 -0.035 0.000 1.005 141 V HN 0.962 nan 8.190 nan 0.000 0.428 142 D N 3.066 123.509 120.400 0.073 0.000 2.346 142 D HA 0.230 4.871 4.640 0.001 0.000 0.260 142 D C 0.948 177.355 176.300 0.179 0.000 1.252 142 D CA 0.412 54.501 54.000 0.149 0.000 0.895 142 D CB 1.808 42.694 40.800 0.145 0.000 1.097 142 D HN 0.666 nan 8.370 nan 0.000 0.489 143 A N 4.438 127.375 122.820 0.196 0.000 2.121 143 A HA -0.170 4.151 4.320 0.001 0.000 0.218 143 A C 1.734 179.528 177.584 0.350 0.000 1.154 143 A CA 0.584 52.726 52.037 0.175 0.000 0.679 143 A CB -0.177 18.907 19.000 0.140 0.000 0.795 143 A HN 0.537 nan 8.150 nan 0.000 0.458 144 N N -0.333 118.575 118.700 0.346 0.000 2.322 144 N HA 0.053 4.793 4.740 0.001 0.000 0.216 144 N C 0.739 176.473 175.510 0.374 0.000 1.144 144 N CA 0.136 53.423 53.050 0.395 0.000 0.830 144 N CB 0.037 38.732 38.487 0.346 0.000 1.034 144 N HN 0.179 nan 8.380 nan 0.000 0.484 145 R N -0.873 119.832 120.500 0.342 0.000 2.572 145 R HA 0.230 4.571 4.340 0.001 0.000 0.370 145 R C 0.428 176.917 176.300 0.315 0.000 1.005 145 R CA -0.093 56.167 56.100 0.266 0.000 1.146 145 R CB -0.395 29.997 30.300 0.154 0.000 1.390 145 R HN 0.280 nan 8.270 nan 0.000 0.553 146 N N -0.338 118.577 118.700 0.359 0.000 2.236 146 N HA 0.017 4.758 4.740 0.001 0.000 0.196 146 N C -0.561 174.993 175.510 0.074 0.000 1.114 146 N CA -0.108 53.070 53.050 0.213 0.000 0.859 146 N CB 0.475 38.928 38.487 -0.056 0.000 0.982 146 N HN -0.024 nan 8.380 nan 0.000 0.493 147 W N 1.169 122.495 121.300 0.044 0.000 2.215 147 W HA 0.190 4.851 4.660 0.002 0.000 0.342 147 W C 0.534 177.062 176.519 0.014 0.000 1.237 147 W CA -0.527 56.762 57.345 -0.093 0.000 1.283 147 W CB 0.275 29.682 29.460 -0.088 0.000 1.131 147 W HN -0.047 nan 8.180 nan 0.000 0.606 148 D N 1.591 122.084 120.400 0.155 0.000 2.619 148 D HA 0.399 5.039 4.640 0.001 0.000 0.224 148 D C -0.951 175.519 176.300 0.283 0.000 1.133 148 D CA 0.048 54.150 54.000 0.169 0.000 1.017 148 D CB -0.570 40.282 40.800 0.087 0.000 1.077 148 D HN 0.355 nan 8.370 nan 0.000 0.503 149 A N 1.170 124.099 122.820 0.181 0.000 2.599 149 A HA 0.591 4.912 4.320 0.001 0.000 0.281 149 A C 0.899 178.200 177.584 -0.472 0.000 1.137 149 A CA -0.321 51.701 52.037 -0.024 0.000 0.767 149 A CB 0.661 19.776 19.000 0.193 0.000 1.266 149 A HN 0.549 nan 8.150 nan 0.000 0.420 150 G N 1.099 109.442 108.800 -0.761 0.000 2.225 150 G HA2 -0.223 3.737 3.960 0.001 0.000 0.267 150 G HA3 -0.223 3.737 3.960 0.001 0.000 0.267 150 G C 0.119 174.843 174.900 -0.294 0.000 1.024 150 G CA 0.450 45.040 45.100 -0.850 0.000 0.784 150 G HN 1.703 nan 8.290 nan 0.000 0.507 151 F N 0.754 120.564 119.950 -0.234 0.000 2.623 151 F HA 0.370 4.897 4.527 0.001 0.000 0.383 151 F C 1.613 177.287 175.800 -0.210 0.000 1.077 151 F CA 1.628 59.526 58.000 -0.171 0.000 1.268 151 F CB 0.513 39.425 39.000 -0.146 0.000 1.053 151 F HN 1.090 nan 8.300 nan 0.000 0.571 152 G N 3.325 111.441 108.800 -1.139 0.000 2.225 152 G HA2 -0.287 3.673 3.960 0.001 0.000 0.254 152 G HA3 -0.287 3.673 3.960 0.001 0.000 0.254 152 G C 0.561 175.294 174.900 -0.279 0.000 0.988 152 G CA 0.280 44.867 45.100 -0.855 0.000 0.625 152 G HN 0.733 nan 8.290 nan 0.000 0.527 153 K N 1.490 121.776 120.400 -0.190 0.000 2.120 153 K HA 0.716 5.037 4.320 0.001 0.000 0.245 153 K C 1.148 177.737 176.600 -0.018 0.000 1.024 153 K CA 0.202 56.450 56.287 -0.066 0.000 0.906 153 K CB 0.396 32.874 32.500 -0.038 0.000 1.051 153 K HN 0.938 nan 8.250 nan 0.000 0.491 154 A N 0.096 122.923 122.820 0.012 0.000 2.587 154 A HA 0.336 4.657 4.320 0.001 0.000 0.233 154 A C 1.076 178.680 177.584 0.033 0.000 1.049 154 A CA 1.279 53.327 52.037 0.019 0.000 0.754 154 A CB -0.739 18.275 19.000 0.023 0.000 0.977 154 A HN 1.010 nan 8.150 nan 0.000 0.509 155 G N -0.256 108.554 108.800 0.017 0.000 2.192 155 G HA2 0.365 4.326 3.960 0.001 0.000 0.193 155 G HA3 0.365 4.326 3.960 0.001 0.000 0.193 155 G C 0.184 175.094 174.900 0.016 0.000 0.999 155 G CA 0.496 45.612 45.100 0.027 0.000 0.659 155 G HN 2.432 nan 8.290 nan 0.000 0.503 156 A N -0.935 121.889 122.820 0.007 0.000 2.594 156 A HA 0.949 5.270 4.320 0.001 0.000 0.291 156 A C -0.302 177.269 177.584 -0.021 0.000 1.105 156 A CA 0.487 52.528 52.037 0.005 0.000 0.694 156 A CB 1.461 20.488 19.000 0.044 0.000 1.291 156 A HN 1.659 nan 8.150 nan 0.000 0.410 157 S N -0.546 115.099 115.700 -0.092 0.000 2.532 157 S HA 0.548 5.018 4.470 0.001 0.000 0.301 157 S C 0.562 174.985 174.600 -0.295 0.000 1.083 157 S CA 0.060 58.188 58.200 -0.119 0.000 1.025 157 S CB 1.730 64.893 63.200 -0.061 0.000 1.056 157 S HN 0.799 nan 8.310 nan 0.000 0.494 158 S N 2.014 117.611 115.700 -0.170 0.000 2.593 158 S HA 0.208 4.678 4.470 0.001 0.000 0.217 158 S C 0.181 174.776 174.600 -0.008 0.000 0.966 158 S CA -0.095 58.042 58.200 -0.106 0.000 0.914 158 S CB -0.032 63.194 63.200 0.042 0.000 0.776 158 S HN 0.686 nan 8.310 nan 0.000 0.523 159 S N 2.978 118.627 115.700 -0.084 0.000 2.513 159 S HA 0.258 4.729 4.470 0.001 0.000 0.276 159 S C -1.927 172.356 174.600 -0.529 0.000 1.254 159 S CA -1.119 56.946 58.200 -0.225 0.000 1.053 159 S CB 1.301 64.409 63.200 -0.152 0.000 0.958 159 S HN 0.143 nan 8.310 nan 0.000 0.491 160 P HA -0.009 nan 4.420 nan 0.000 0.221 160 P C 0.466 177.487 177.300 -0.464 0.000 1.145 160 P CA 0.767 63.153 63.100 -1.191 0.000 0.795 160 P CB -0.056 31.189 31.700 -0.758 0.000 0.775 161 c N -1.752 116.683 118.600 -0.274 0.000 2.618 161 c HA 0.187 4.757 4.570 0.001 0.000 0.264 161 c C 1.502 175.535 174.090 -0.095 0.000 1.334 161 c CA -0.067 56.182 56.329 -0.133 0.000 1.731 161 c CB -1.482 40.971 42.510 -0.096 0.000 1.852 161 c HN 0.232 nan 8.230 nan 0.000 0.566 162 S N 0.913 116.553 115.700 -0.100 0.000 2.580 162 S HA 0.114 4.585 4.470 0.001 0.000 0.274 162 S C 1.072 175.642 174.600 -0.050 0.000 1.329 162 S CA -0.053 58.111 58.200 -0.061 0.000 1.036 162 S CB 0.600 63.773 63.200 -0.045 0.000 0.919 162 S HN 0.403 nan 8.310 nan 0.000 0.515 163 E N 2.563 122.712 120.200 -0.086 0.000 2.418 163 E HA -0.025 4.326 4.350 0.001 0.000 0.197 163 E C 0.858 177.406 176.600 -0.086 0.000 1.026 163 E CA 0.761 57.080 56.400 -0.134 0.000 0.862 163 E CB -0.078 29.526 29.700 -0.160 0.000 0.799 163 E HN 0.659 nan 8.360 nan 0.000 0.518 164 T N 0.588 115.117 114.554 -0.041 0.000 3.174 164 T HA 0.010 4.360 4.350 0.001 0.000 0.269 164 T C -0.288 174.422 174.700 0.016 0.000 1.017 164 T CA -0.387 61.706 62.100 -0.013 0.000 0.899 164 T CB -0.270 68.566 68.868 -0.053 0.000 1.077 164 T HN 0.093 nan 8.240 nan 0.000 0.552 165 Y N 3.620 123.852 120.300 -0.114 0.000 2.721 165 Y HA 0.041 4.591 4.550 0.001 0.000 0.329 165 Y C 1.322 177.153 175.900 -0.115 0.000 1.211 165 Y CA -0.715 57.278 58.100 -0.177 0.000 1.512 165 Y CB 0.389 38.764 38.460 -0.141 0.000 1.249 165 Y HN 0.380 nan 8.280 nan 0.000 0.549 166 H N 3.491 122.271 119.070 -0.484 0.000 2.548 166 H HA 0.426 4.982 4.556 0.001 0.000 0.268 166 H C 0.970 176.003 175.328 -0.492 0.000 0.975 166 H CA -0.330 55.464 56.048 -0.423 0.000 1.195 166 H CB -0.448 29.012 29.762 -0.503 0.000 1.397 166 H HN 0.922 nan 8.280 nan 0.000 0.572 167 G N 0.225 108.388 108.800 -1.061 0.000 2.663 167 G HA2 -0.215 3.745 3.960 0.001 0.000 0.686 167 G HA3 -0.215 3.745 3.960 0.001 0.000 0.686 167 G C 0.201 175.109 174.900 0.014 0.000 1.288 167 G CA -0.257 44.516 45.100 -0.545 0.000 0.836 167 G HN 0.289 nan 8.290 nan 0.000 0.584 168 K N -0.555 119.865 120.400 0.033 0.000 2.296 168 K HA 0.205 4.526 4.320 0.001 0.000 0.200 168 K C 0.576 177.361 176.600 0.308 0.000 1.048 168 K CA 1.787 58.212 56.287 0.230 0.000 0.966 168 K CB 0.030 32.681 32.500 0.250 0.000 0.754 168 K HN 0.691 nan 8.250 nan 0.000 0.466 169 Y N -3.571 116.737 120.300 0.012 0.000 2.677 169 Y HA 0.539 5.089 4.550 0.001 0.000 0.334 169 Y C -1.147 174.217 175.900 -0.893 0.000 1.196 169 Y CA -2.150 55.737 58.100 -0.354 0.000 1.059 169 Y CB 0.505 38.824 38.460 -0.235 0.000 1.315 169 Y HN -0.212 nan 8.280 nan 0.000 0.455 170 A N 1.459 123.433 122.820 -1.409 0.000 2.511 170 A HA 0.310 4.631 4.320 0.001 0.000 0.242 170 A C 0.405 177.686 177.584 -0.505 0.000 1.069 170 A CA 0.471 51.816 52.037 -1.153 0.000 0.763 170 A CB -1.075 17.397 19.000 -0.880 0.000 1.001 170 A HN 1.083 nan 8.150 nan 0.000 0.498 171 N N 0.198 118.609 118.700 -0.482 0.000 2.741 171 N HA -0.260 4.481 4.740 0.001 0.000 0.251 171 N C 1.062 176.350 175.510 -0.370 0.000 1.112 171 N CA 0.768 53.558 53.050 -0.433 0.000 0.750 171 N CB -1.321 36.959 38.487 -0.344 0.000 1.119 171 N HN 0.937 nan 8.380 nan 0.000 0.561 172 S N -0.922 114.443 115.700 -0.557 0.000 2.423 172 S HA -0.102 4.368 4.470 0.001 0.000 0.231 172 S C 0.637 175.035 174.600 -0.337 0.000 1.014 172 S CA 0.700 58.484 58.200 -0.694 0.000 0.965 172 S CB 0.245 62.756 63.200 -1.148 0.000 0.785 172 S HN 0.197 nan 8.310 nan 0.000 0.495 173 E N 2.168 122.198 120.200 -0.284 0.000 2.259 173 E HA 0.204 4.554 4.350 0.001 0.000 0.281 173 E C 1.467 177.980 176.600 -0.144 0.000 1.037 173 E CA 0.051 56.350 56.400 -0.168 0.000 0.854 173 E CB 1.584 31.195 29.700 -0.149 0.000 1.051 173 E HN 0.266 nan 8.360 nan 0.000 0.409 174 V N 1.174 121.058 119.914 -0.050 0.000 2.490 174 V HA -0.227 3.894 4.120 0.001 0.000 0.250 174 V C 1.478 177.535 176.094 -0.061 0.000 1.061 174 V CA 1.485 63.759 62.300 -0.043 0.000 1.064 174 V CB -0.561 31.273 31.823 0.018 0.000 0.670 174 V HN 0.487 nan 8.190 nan 0.000 0.461 175 E N 0.834 121.012 120.200 -0.037 0.000 2.427 175 E HA -0.008 4.343 4.350 0.001 0.000 0.196 175 E C 2.022 178.561 176.600 -0.102 0.000 1.028 175 E CA 1.053 57.440 56.400 -0.021 0.000 0.864 175 E CB -0.507 29.223 29.700 0.051 0.000 0.813 175 E HN 0.571 nan 8.360 nan 0.000 0.514 176 V N 1.308 121.062 119.914 -0.267 0.000 2.492 176 V HA -0.076 4.045 4.120 0.001 0.000 0.241 176 V C 2.492 178.216 176.094 -0.616 0.000 1.041 176 V CA 1.169 63.097 62.300 -0.620 0.000 1.057 176 V CB -0.362 30.917 31.823 -0.907 0.000 0.711 176 V HN 0.165 nan 8.190 nan 0.000 0.468 177 K N 0.450 120.598 120.400 -0.418 0.000 2.113 177 K HA -0.202 4.118 4.320 0.001 0.000 0.208 177 K C 2.275 178.760 176.600 -0.193 0.000 1.047 177 K CA 1.899 58.002 56.287 -0.307 0.000 0.928 177 K CB -0.171 32.219 32.500 -0.183 0.000 0.716 177 K HN 0.444 nan 8.250 nan 0.000 0.446 178 S N 1.093 116.719 115.700 -0.123 0.000 2.370 178 S HA -0.144 4.327 4.470 0.001 0.000 0.226 178 S C 1.899 176.501 174.600 0.004 0.000 1.033 178 S CA 1.427 59.609 58.200 -0.029 0.000 1.011 178 S CB -0.206 62.994 63.200 -0.000 0.000 0.852 178 S HN 0.295 nan 8.310 nan 0.000 0.457 179 I N 0.773 121.307 120.570 -0.061 0.000 2.193 179 I HA -0.115 4.056 4.170 0.001 0.000 0.240 179 I C 2.236 178.295 176.117 -0.096 0.000 1.084 179 I CA 0.758 62.011 61.300 -0.078 0.000 1.365 179 I CB -0.580 37.416 38.000 -0.007 0.000 1.064 179 I HN 0.127 nan 8.210 nan 0.000 0.410 180 V N 1.207 120.969 119.914 -0.254 0.000 2.252 180 V HA -0.349 3.771 4.120 0.001 0.000 0.249 180 V C 2.114 178.214 176.094 0.011 0.000 1.056 180 V CA 2.244 64.395 62.300 -0.248 0.000 1.022 180 V CB -0.688 30.835 31.823 -0.501 0.000 0.641 180 V HN 0.422 nan 8.190 nan 0.000 0.445 181 D N -0.982 119.424 120.400 0.010 0.000 2.144 181 D HA -0.165 4.475 4.640 0.001 0.000 0.199 181 D C 1.839 178.221 176.300 0.137 0.000 0.984 181 D CA 1.291 55.336 54.000 0.076 0.000 0.834 181 D CB -0.289 40.550 40.800 0.066 0.000 0.955 181 D HN 0.499 nan 8.370 nan 0.000 0.465 182 F N 1.062 121.027 119.950 0.025 0.000 2.128 182 F HA -0.150 4.377 4.527 0.000 0.000 0.295 182 F C 2.151 178.020 175.800 0.115 0.000 1.100 182 F CA 0.890 58.933 58.000 0.071 0.000 1.260 182 F CB -0.178 38.858 39.000 0.060 0.000 1.009 182 F HN -0.229 nan 8.300 nan 0.000 0.476 183 V N 0.928 120.903 119.914 0.102 0.000 2.295 183 V HA -0.276 3.844 4.120 0.001 0.000 0.246 183 V C 2.512 178.715 176.094 0.181 0.000 1.049 183 V CA 1.841 64.169 62.300 0.047 0.000 1.024 183 V CB -0.679 31.118 31.823 -0.043 0.000 0.648 183 V HN 0.192 nan 8.190 nan 0.000 0.447 184 K N 0.735 121.248 120.400 0.188 0.000 2.026 184 K HA -0.203 4.117 4.320 0.001 0.000 0.208 184 K C 1.982 178.642 176.600 0.099 0.000 1.048 184 K CA 2.041 58.423 56.287 0.157 0.000 0.929 184 K CB -1.085 31.510 32.500 0.157 0.000 0.713 184 K HN 0.628 nan 8.250 nan 0.000 0.439 185 N N 0.617 119.350 118.700 0.055 0.000 2.104 185 N HA -0.228 4.512 4.740 0.001 0.000 0.190 185 N C 1.892 177.392 175.510 -0.015 0.000 1.024 185 N CA 1.857 54.911 53.050 0.007 0.000 0.853 185 N CB -0.264 38.216 38.487 -0.011 0.000 1.008 185 N HN 0.430 nan 8.380 nan 0.000 0.424 186 H N -1.379 117.592 119.070 -0.165 0.000 2.293 186 H HA 0.032 4.589 4.556 0.001 0.000 0.300 186 H C 1.540 176.817 175.328 -0.085 0.000 1.082 186 H CA 2.253 58.185 56.048 -0.194 0.000 1.308 186 H CB -0.413 29.184 29.762 -0.274 0.000 1.375 186 H HN 0.400 nan 8.280 nan 0.000 0.495 187 G N -0.157 108.797 108.800 0.257 0.000 2.184 187 G HA2 -0.346 3.614 3.960 0.001 0.000 0.264 187 G HA3 -0.346 3.614 3.960 0.001 0.000 0.264 187 G C 0.677 175.698 174.900 0.202 0.000 0.975 187 G CA 0.668 45.868 45.100 0.167 0.000 0.642 187 G HN 0.572 nan 8.290 nan 0.000 0.536 188 N N -0.342 118.597 118.700 0.399 0.000 2.497 188 N HA 0.375 5.115 4.740 0.001 0.000 0.284 188 N C -0.425 175.111 175.510 0.043 0.000 1.459 188 N CA -0.623 52.541 53.050 0.190 0.000 0.899 188 N CB -0.040 38.511 38.487 0.107 0.000 1.316 188 N HN 0.153 nan 8.380 nan 0.000 0.500 189 F N 0.584 120.616 119.950 0.136 0.000 2.456 189 F HA 0.234 4.761 4.527 0.001 0.000 0.358 189 F C 1.597 177.500 175.800 0.171 0.000 1.095 189 F CA -0.140 57.936 58.000 0.126 0.000 1.216 189 F CB 1.380 40.451 39.000 0.119 0.000 1.125 189 F HN -0.147 nan 8.300 nan 0.000 0.549 190 K N 2.007 122.634 120.400 0.378 0.000 2.365 190 K HA 0.444 4.765 4.320 0.001 0.000 0.195 190 K C -0.255 176.618 176.600 0.455 0.000 1.079 190 K CA 0.267 56.760 56.287 0.343 0.000 0.979 190 K CB 0.691 33.369 32.500 0.298 0.000 0.929 190 K HN 0.551 nan 8.250 nan 0.000 0.523 191 A N -0.019 123.115 122.820 0.524 0.000 2.515 191 A HA 0.696 5.017 4.320 0.001 0.000 0.298 191 A C -1.812 176.147 177.584 0.624 0.000 1.059 191 A CA -0.585 51.795 52.037 0.572 0.000 0.698 191 A CB 0.951 20.265 19.000 0.524 0.000 1.289 191 A HN 0.069 nan 8.150 nan 0.000 0.404 192 F N 2.343 122.554 119.950 0.435 0.000 2.612 192 F HA 0.657 5.184 4.527 0.001 0.000 0.332 192 F C -1.803 174.281 175.800 0.474 0.000 1.167 192 F CA -0.811 57.451 58.000 0.436 0.000 0.970 192 F CB 1.414 40.565 39.000 0.252 0.000 1.234 192 F HN 0.369 nan 8.300 nan 0.000 0.453 193 L N 4.636 126.101 121.223 0.403 0.000 2.313 193 L HA 0.538 4.879 4.340 0.001 0.000 0.283 193 L C -0.384 176.702 176.870 0.360 0.000 1.013 193 L CA -0.553 54.561 54.840 0.457 0.000 0.816 193 L CB 1.609 43.930 42.059 0.438 0.000 1.236 193 L HN 0.560 nan 8.230 nan 0.000 0.419 194 S N 4.868 120.837 115.700 0.449 0.000 2.659 194 S HA 0.703 5.174 4.470 0.001 0.000 0.312 194 S C -0.597 174.303 174.600 0.501 0.000 1.114 194 S CA -0.529 57.926 58.200 0.425 0.000 1.063 194 S CB 0.402 63.870 63.200 0.447 0.000 0.996 194 S HN 0.418 nan 8.310 nan 0.000 0.478 195 I N 5.783 126.620 120.570 0.445 0.000 2.359 195 I HA 0.464 4.634 4.170 0.001 0.000 0.294 195 I C 0.461 176.842 176.117 0.439 0.000 0.987 195 I CA -0.591 60.979 61.300 0.450 0.000 1.225 195 I CB 1.107 39.285 38.000 0.297 0.000 1.366 195 I HN 0.628 nan 8.210 nan 0.000 0.466 196 H N 3.092 122.333 119.070 0.286 0.000 2.906 196 H HA 0.649 5.206 4.556 0.001 0.000 0.337 196 H C -0.712 174.782 175.328 0.275 0.000 1.257 196 H CA -0.738 55.477 56.048 0.278 0.000 1.192 196 H CB 2.512 32.437 29.762 0.270 0.000 1.912 196 H HN 0.640 nan 8.280 nan 0.000 0.573 197 S N -0.039 115.898 115.700 0.396 0.000 2.607 197 S HA 0.482 4.953 4.470 0.001 0.000 0.273 197 S C -1.411 173.349 174.600 0.267 0.000 1.148 197 S CA -0.917 57.483 58.200 0.333 0.000 0.833 197 S CB 1.751 65.168 63.200 0.361 0.000 1.130 197 S HN 0.625 nan 8.310 nan 0.000 0.470 198 Y N -1.384 118.971 120.300 0.091 0.000 2.675 198 Y HA 0.929 5.480 4.550 0.001 0.000 0.328 198 Y C 0.817 176.698 175.900 -0.032 0.000 1.092 198 Y CA -0.773 57.332 58.100 0.008 0.000 1.190 198 Y CB 1.291 39.687 38.460 -0.106 0.000 1.350 198 Y HN 0.763 nan 8.280 nan 0.000 0.525 199 S N -1.762 113.974 115.700 0.061 0.000 4.452 199 S HA -0.134 4.336 4.470 0.001 0.000 0.076 199 S C -0.463 174.037 174.600 -0.167 0.000 0.859 199 S CA 0.073 58.243 58.200 -0.050 0.000 0.979 199 S CB -0.939 62.155 63.200 -0.177 0.000 0.500 199 S HN 0.802 nan 8.310 nan 0.000 0.778 200 Q N 0.520 120.137 119.800 -0.305 0.000 2.457 200 Q HA -0.165 4.176 4.340 0.001 0.000 0.333 200 Q C -1.071 174.382 176.000 -0.913 0.000 1.448 200 Q CA 0.940 56.165 55.803 -0.963 0.000 0.891 200 Q CB -1.303 26.982 28.738 -0.754 0.000 1.142 200 Q HN 0.628 nan 8.270 nan 0.000 0.375 201 L N 0.439 121.407 121.223 -0.425 0.000 2.401 201 L HA 0.660 5.001 4.340 0.001 0.000 0.266 201 L C -0.388 176.581 176.870 0.165 0.000 0.991 201 L CA -0.865 53.940 54.840 -0.059 0.000 0.818 201 L CB 1.806 43.806 42.059 -0.099 0.000 1.321 201 L HN 0.194 nan 8.230 nan 0.000 0.413 202 L N 3.551 124.884 121.223 0.183 0.000 2.298 202 L HA 0.510 4.850 4.340 0.001 0.000 0.284 202 L C -1.322 175.570 176.870 0.036 0.000 1.013 202 L CA -0.716 54.117 54.840 -0.011 0.000 0.824 202 L CB 1.528 43.520 42.059 -0.111 0.000 1.221 202 L HN 0.394 nan 8.230 nan 0.000 0.418 203 L N 5.348 126.576 121.223 0.007 0.000 2.334 203 L HA 0.559 4.899 4.340 0.001 0.000 0.276 203 L C -0.484 176.391 176.870 0.008 0.000 1.014 203 L CA -0.427 54.362 54.840 -0.085 0.000 0.815 203 L CB 1.599 43.595 42.059 -0.106 0.000 1.268 203 L HN 0.389 nan 8.230 nan 0.000 0.428 204 Y N 0.912 121.181 120.300 -0.051 0.000 2.662 204 Y HA 0.834 5.384 4.550 0.001 0.000 0.335 204 Y C -2.739 172.996 175.900 -0.275 0.000 1.066 204 Y CA -3.757 54.193 58.100 -0.250 0.000 1.116 204 Y CB -0.100 38.122 38.460 -0.397 0.000 1.308 204 Y HN 0.406 nan 8.280 nan 0.000 0.502 205 P HA 0.040 nan 4.420 nan 0.000 0.266 205 P C -1.395 175.721 177.300 -0.307 0.000 1.193 205 P CA 0.729 63.629 63.100 -0.333 0.000 0.770 205 P CB 0.172 31.401 31.700 -0.785 0.000 0.836 206 Y N -0.280 119.914 120.300 -0.177 0.000 2.587 206 Y HA 0.551 5.102 4.550 0.001 0.000 0.337 206 Y C 1.694 177.502 175.900 -0.153 0.000 1.065 206 Y CA -0.247 57.729 58.100 -0.207 0.000 1.126 206 Y CB 1.098 39.316 38.460 -0.403 0.000 1.279 206 Y HN 0.403 nan 8.280 nan 0.000 0.489 207 G N -0.599 108.282 108.800 0.134 0.000 2.709 207 G HA2 -0.109 3.851 3.960 0.001 0.000 0.208 207 G HA3 -0.109 3.851 3.960 0.001 0.000 0.208 207 G C 0.767 175.740 174.900 0.122 0.000 1.129 207 G CA 0.248 45.413 45.100 0.108 0.000 0.793 207 G HN 0.742 nan 8.290 nan 0.000 0.524 208 Y N -0.241 120.085 120.300 0.043 0.000 2.457 208 Y HA 0.551 5.101 4.550 0.001 0.000 0.263 208 Y C 0.441 176.317 175.900 -0.041 0.000 1.164 208 Y CA -0.062 58.033 58.100 -0.008 0.000 1.274 208 Y CB 0.069 38.506 38.460 -0.037 0.000 1.097 208 Y HN -0.021 nan 8.280 nan 0.000 0.523 209 T N 0.033 114.355 114.554 -0.387 0.000 2.923 209 T HA 0.264 4.615 4.350 0.001 0.000 0.311 209 T C 0.745 175.364 174.700 -0.134 0.000 1.183 209 T CA 0.050 61.980 62.100 -0.283 0.000 1.020 209 T CB 1.488 70.041 68.868 -0.526 0.000 1.165 209 T HN 0.272 nan 8.240 nan 0.000 0.482 210 T N 0.823 115.342 114.554 -0.058 0.000 3.067 210 T HA 0.091 4.441 4.350 0.001 0.000 0.261 210 T C 0.937 175.635 174.700 -0.004 0.000 1.110 210 T CA 0.274 62.361 62.100 -0.022 0.000 1.113 210 T CB -0.153 68.708 68.868 -0.011 0.000 0.917 210 T HN 0.533 nan 8.240 nan 0.000 0.499 211 Q N 2.763 122.559 119.800 -0.006 0.000 2.283 211 Q HA 0.168 4.509 4.340 0.001 0.000 0.301 211 Q C -0.359 175.683 176.000 0.071 0.000 1.063 211 Q CA 0.077 55.898 55.803 0.030 0.000 0.952 211 Q CB 0.134 28.888 28.738 0.027 0.000 1.166 211 Q HN 0.374 nan 8.270 nan 0.000 0.381 212 S N 4.100 119.823 115.700 0.037 0.000 2.568 212 S HA 0.206 4.677 4.470 0.001 0.000 0.282 212 S C 0.344 174.923 174.600 -0.035 0.000 1.338 212 S CA -0.261 57.941 58.200 0.003 0.000 1.045 212 S CB -0.099 63.099 63.200 -0.004 0.000 0.873 212 S HN 0.644 nan 8.310 nan 0.000 0.516 213 I N 0.244 120.698 120.570 -0.193 0.000 2.638 213 I HA 0.288 4.459 4.170 0.001 0.000 0.286 213 I C -1.916 174.137 176.117 -0.107 0.000 1.088 213 I CA -2.050 59.077 61.300 -0.288 0.000 1.397 213 I CB 0.031 37.577 38.000 -0.757 0.000 1.414 213 I HN 0.334 nan 8.210 nan 0.000 0.566 214 P HA -0.159 nan 4.420 nan 0.000 0.217 214 P C 0.345 177.632 177.300 -0.022 0.000 1.148 214 P CA 1.417 64.523 63.100 0.010 0.000 0.828 214 P CB -0.011 31.713 31.700 0.041 0.000 0.783 215 D N -1.158 119.222 120.400 -0.035 0.000 2.395 215 D HA 0.014 4.655 4.640 0.001 0.000 0.226 215 D C 1.506 177.694 176.300 -0.186 0.000 1.146 215 D CA -0.009 53.945 54.000 -0.077 0.000 0.830 215 D CB 0.134 40.910 40.800 -0.041 0.000 0.958 215 D HN 0.262 nan 8.370 nan 0.000 0.501 216 K N 0.824 121.099 120.400 -0.208 0.000 2.063 216 K HA -0.139 4.182 4.320 0.001 0.000 0.208 216 K C 1.717 178.176 176.600 -0.234 0.000 1.048 216 K CA 1.280 57.392 56.287 -0.291 0.000 0.928 216 K CB 0.155 32.565 32.500 -0.150 0.000 0.713 216 K HN -0.135 nan 8.250 nan 0.000 0.442 217 T N 0.711 115.194 114.554 -0.118 0.000 2.708 217 T HA -0.174 4.177 4.350 0.001 0.000 0.266 217 T C 1.620 176.277 174.700 -0.072 0.000 1.037 217 T CA 1.687 63.746 62.100 -0.068 0.000 1.146 217 T CB -0.174 68.676 68.868 -0.029 0.000 0.865 217 T HN 0.440 nan 8.240 nan 0.000 0.435 218 E N 0.153 120.314 120.200 -0.064 0.000 2.047 218 E HA -0.113 4.237 4.350 0.001 0.000 0.191 218 E C 1.979 178.537 176.600 -0.069 0.000 0.987 218 E CA 0.819 57.207 56.400 -0.020 0.000 0.799 218 E CB -0.076 29.655 29.700 0.053 0.000 0.752 218 E HN 0.211 nan 8.360 nan 0.000 0.449 219 L N 1.751 122.869 121.223 -0.176 0.000 2.141 219 L HA -0.142 4.198 4.340 0.001 0.000 0.209 219 L C 2.172 178.910 176.870 -0.218 0.000 1.094 219 L CA 1.357 56.075 54.840 -0.204 0.000 0.763 219 L CB -0.873 40.828 42.059 -0.596 0.000 0.908 219 L HN 0.275 nan 8.230 nan 0.000 0.437 220 N N -0.811 117.710 118.700 -0.300 0.000 2.188 220 N HA -0.197 4.543 4.740 0.001 0.000 0.184 220 N C 1.771 177.264 175.510 -0.030 0.000 1.018 220 N CA 0.905 53.942 53.050 -0.022 0.000 0.858 220 N CB 0.214 38.731 38.487 0.050 0.000 0.989 220 N HN 0.381 nan 8.380 nan 0.000 0.426 221 Q N 0.622 120.382 119.800 -0.065 0.000 2.123 221 Q HA -0.036 4.305 4.340 0.001 0.000 0.199 221 Q C 2.276 178.176 176.000 -0.166 0.000 0.966 221 Q CA 0.678 56.428 55.803 -0.089 0.000 0.845 221 Q CB -0.241 28.469 28.738 -0.047 0.000 0.907 221 Q HN 0.270 nan 8.270 nan 0.000 0.439 222 V N 1.107 120.904 119.914 -0.196 0.000 2.343 222 V HA -0.267 3.854 4.120 0.001 0.000 0.247 222 V C 2.414 178.326 176.094 -0.304 0.000 1.051 222 V CA 1.836 63.964 62.300 -0.287 0.000 1.036 222 V CB -1.158 30.489 31.823 -0.294 0.000 0.654 222 V HN 0.305 nan 8.190 nan 0.000 0.451 223 A N -0.148 122.532 122.820 -0.233 0.000 1.902 223 A HA -0.262 4.058 4.320 0.001 0.000 0.217 223 A C 2.360 179.527 177.584 -0.694 0.000 1.181 223 A CA 2.142 53.959 52.037 -0.368 0.000 0.623 223 A CB -0.524 18.461 19.000 -0.025 0.000 0.818 223 A HN 0.532 nan 8.150 nan 0.000 0.443 224 K N -0.115 119.777 120.400 -0.846 0.000 2.044 224 K HA -0.160 4.160 4.320 0.001 0.000 0.210 224 K C 2.146 178.540 176.600 -0.343 0.000 1.049 224 K CA 1.861 57.700 56.287 -0.746 0.000 0.927 224 K CB -0.229 32.059 32.500 -0.352 0.000 0.713 224 K HN 0.427 nan 8.250 nan 0.000 0.443 225 S N 0.226 115.770 115.700 -0.260 0.000 2.383 225 S HA -0.066 4.404 4.470 0.001 0.000 0.227 225 S C 1.937 176.424 174.600 -0.188 0.000 1.026 225 S CA 1.003 59.097 58.200 -0.177 0.000 0.981 225 S CB -0.091 63.020 63.200 -0.148 0.000 0.818 225 S HN 0.526 nan 8.310 nan 0.000 0.472 226 A N 0.809 123.482 122.820 -0.245 0.000 1.929 226 A HA 0.038 4.359 4.320 0.001 0.000 0.216 226 A C 2.255 179.734 177.584 -0.174 0.000 1.176 226 A CA 1.000 52.912 52.037 -0.209 0.000 0.628 226 A CB -0.672 18.173 19.000 -0.258 0.000 0.816 226 A HN 0.334 nan 8.150 nan 0.000 0.444 227 V N -0.281 119.516 119.914 -0.194 0.000 2.515 227 V HA -0.184 3.937 4.120 0.001 0.000 0.250 227 V C 2.968 179.021 176.094 -0.067 0.000 1.058 227 V CA 1.688 63.916 62.300 -0.121 0.000 1.064 227 V CB -0.771 31.035 31.823 -0.028 0.000 0.675 227 V HN 0.607 nan 8.190 nan 0.000 0.461 228 A N -0.066 122.710 122.820 -0.072 0.000 1.873 228 A HA -0.071 4.249 4.320 0.001 0.000 0.215 228 A C 2.441 179.987 177.584 -0.064 0.000 1.186 228 A CA 1.857 53.867 52.037 -0.045 0.000 0.616 228 A CB -0.787 18.185 19.000 -0.046 0.000 0.823 228 A HN 0.545 nan 8.150 nan 0.000 0.442 229 A N -0.225 122.539 122.820 -0.094 0.000 1.883 229 A HA -0.130 4.190 4.320 0.001 0.000 0.217 229 A C 2.243 179.763 177.584 -0.106 0.000 1.186 229 A CA 1.649 53.623 52.037 -0.105 0.000 0.624 229 A CB -0.714 18.206 19.000 -0.133 0.000 0.822 229 A HN 0.653 nan 8.150 nan 0.000 0.444 230 L N -0.624 120.529 121.223 -0.116 0.000 2.017 230 L HA -0.180 4.161 4.340 0.001 0.000 0.208 230 L C 2.507 179.335 176.870 -0.070 0.000 1.073 230 L CA 2.309 57.079 54.840 -0.116 0.000 0.745 230 L CB -0.273 41.663 42.059 -0.204 0.000 0.894 230 L HN 0.449 nan 8.230 nan 0.000 0.432 231 K N -0.398 119.978 120.400 -0.039 0.000 2.283 231 K HA -0.154 4.166 4.320 0.001 0.000 0.202 231 K C 2.127 178.719 176.600 -0.014 0.000 1.048 231 K CA 1.207 57.503 56.287 0.015 0.000 0.948 231 K CB -0.037 32.491 32.500 0.047 0.000 0.742 231 K HN 0.580 nan 8.250 nan 0.000 0.458 232 S N 0.652 116.322 115.700 -0.050 0.000 2.419 232 S HA -0.176 4.295 4.470 0.001 0.000 0.235 232 S C 1.882 176.412 174.600 -0.117 0.000 1.019 232 S CA 0.837 58.997 58.200 -0.067 0.000 0.982 232 S CB -0.303 62.853 63.200 -0.074 0.000 0.789 232 S HN 0.339 nan 8.310 nan 0.000 0.490 233 L N -1.325 119.781 121.223 -0.195 0.000 2.084 233 L HA 0.142 4.482 4.340 0.001 0.000 0.202 233 L C 1.259 177.809 176.870 -0.533 0.000 1.074 233 L CA 1.317 55.891 54.840 -0.443 0.000 0.757 233 L CB -0.020 41.630 42.059 -0.682 0.000 0.918 233 L HN 0.361 nan 8.230 nan 0.000 0.444 234 Y N -1.258 119.056 120.300 0.023 0.000 2.675 234 Y HA 0.351 4.901 4.550 0.001 0.000 0.248 234 Y C 1.207 177.129 175.900 0.037 0.000 1.161 234 Y CA 0.003 58.120 58.100 0.027 0.000 1.203 234 Y CB 0.549 39.025 38.460 0.027 0.000 1.262 234 Y HN 0.230 nan 8.280 nan 0.000 0.544 235 G N 0.418 109.293 108.800 0.125 0.000 2.148 235 G HA2 -0.289 3.671 3.960 0.001 0.000 0.254 235 G HA3 -0.289 3.671 3.960 0.001 0.000 0.254 235 G C 0.226 175.206 174.900 0.133 0.000 0.981 235 G CA 0.435 45.600 45.100 0.108 0.000 0.670 235 G HN 0.246 nan 8.290 nan 0.000 0.528 236 T N 1.726 116.385 114.554 0.174 0.000 2.834 236 T HA 0.470 4.820 4.350 0.001 0.000 0.298 236 T C 0.617 175.466 174.700 0.248 0.000 0.966 236 T CA 0.639 62.868 62.100 0.215 0.000 1.141 236 T CB 1.283 70.320 68.868 0.281 0.000 0.905 236 T HN 0.273 nan 8.240 nan 0.000 0.535 237 S N 2.686 118.522 115.700 0.227 0.000 2.499 237 S HA 0.487 4.958 4.470 0.001 0.000 0.279 237 S C -0.908 173.874 174.600 0.305 0.000 1.219 237 S CA -0.564 57.773 58.200 0.228 0.000 1.062 237 S CB 0.239 63.515 63.200 0.127 0.000 0.978 237 S HN 0.526 nan 8.310 nan 0.000 0.489 238 Y N 1.584 121.939 120.300 0.092 0.000 2.485 238 Y HA 0.519 5.069 4.550 0.001 0.000 0.345 238 Y C 0.181 176.136 175.900 0.092 0.000 0.998 238 Y CA -1.001 57.159 58.100 0.099 0.000 1.059 238 Y CB 1.465 40.002 38.460 0.128 0.000 1.234 238 Y HN 0.461 nan 8.280 nan 0.000 0.461 239 K N 1.949 122.436 120.400 0.144 0.000 2.221 239 K HA 0.618 4.938 4.320 0.001 0.000 0.243 239 K C -1.664 174.978 176.600 0.070 0.000 0.968 239 K CA -0.689 55.606 56.287 0.013 0.000 0.846 239 K CB 1.753 34.197 32.500 -0.093 0.000 1.141 239 K HN 0.529 nan 8.250 nan 0.000 0.434 240 Y N -2.274 118.029 120.300 0.006 0.000 2.597 240 Y HA 0.858 5.409 4.550 0.001 0.000 0.340 240 Y C -0.123 175.720 175.900 -0.094 0.000 1.097 240 Y CA -1.187 56.901 58.100 -0.021 0.000 1.037 240 Y CB 1.667 40.154 38.460 0.046 0.000 1.305 240 Y HN 0.696 nan 8.280 nan 0.000 0.463 241 G N 0.213 108.926 108.800 -0.146 0.000 2.341 241 G HA2 0.428 4.389 3.960 0.001 0.000 0.293 241 G HA3 0.428 4.389 3.960 0.001 0.000 0.293 241 G C -1.336 172.968 174.900 -0.992 0.000 1.298 241 G CA -0.593 44.246 45.100 -0.435 0.000 0.868 241 G HN 1.325 nan 8.290 nan 0.000 0.540 242 S N -0.688 114.486 115.700 -0.878 0.000 2.579 242 S HA 0.415 4.885 4.470 0.001 0.000 0.275 242 S C 1.743 176.121 174.600 -0.369 0.000 1.345 242 S CA 0.124 57.913 58.200 -0.685 0.000 1.031 242 S CB 0.848 63.890 63.200 -0.264 0.000 0.892 242 S HN 0.716 nan 8.310 nan 0.000 0.529 243 I N 1.724 122.138 120.570 -0.260 0.000 2.087 243 I HA -0.241 3.930 4.170 0.001 0.000 0.240 243 I C 2.416 178.453 176.117 -0.133 0.000 1.054 243 I CA 1.997 63.193 61.300 -0.174 0.000 1.311 243 I CB -0.425 37.524 38.000 -0.084 0.000 1.024 243 I HN 0.772 nan 8.210 nan 0.000 0.402 244 I N -0.276 120.251 120.570 -0.072 0.000 2.361 244 I HA -0.284 3.886 4.170 0.001 0.000 0.251 244 I C 2.389 178.481 176.117 -0.042 0.000 1.133 244 I CA 1.555 62.842 61.300 -0.022 0.000 1.413 244 I CB -0.032 37.967 38.000 -0.002 0.000 1.073 244 I HN 0.192 nan 8.210 nan 0.000 0.424 245 T N -0.558 113.946 114.554 -0.084 0.000 3.014 245 T HA -0.039 4.311 4.350 0.001 0.000 0.263 245 T C 1.549 176.179 174.700 -0.115 0.000 1.078 245 T CA 1.840 63.887 62.100 -0.089 0.000 1.135 245 T CB 0.039 68.848 68.868 -0.098 0.000 0.895 245 T HN 0.438 nan 8.240 nan 0.000 0.480 246 T N 0.434 114.892 114.554 -0.160 0.000 3.038 246 T HA 0.263 4.614 4.350 0.001 0.000 0.244 246 T C 1.454 176.034 174.700 -0.200 0.000 1.016 246 T CA 0.282 62.275 62.100 -0.178 0.000 1.098 246 T CB 0.212 68.952 68.868 -0.213 0.000 0.954 246 T HN 0.267 nan 8.240 nan 0.000 0.469 247 I N -0.536 119.867 120.570 -0.278 0.000 3.523 247 I HA 0.381 4.552 4.170 0.001 0.000 0.244 247 I C -0.089 175.794 176.117 -0.390 0.000 1.110 247 I CA -0.219 60.812 61.300 -0.449 0.000 1.517 247 I CB 0.028 37.511 38.000 -0.862 0.000 1.505 247 I HN 0.244 nan 8.210 nan 0.000 0.460 248 Y N -1.137 119.137 120.300 -0.044 0.000 2.814 248 Y HA 0.398 4.949 4.550 0.001 0.000 0.348 248 Y C -0.577 175.314 175.900 -0.015 0.000 1.245 248 Y CA -2.202 55.880 58.100 -0.029 0.000 1.086 248 Y CB -0.114 38.333 38.460 -0.022 0.000 1.373 248 Y HN 0.192 nan 8.280 nan 0.000 0.451 249 Q N 1.674 121.641 119.800 0.277 0.000 2.361 249 Q HA 0.560 4.901 4.340 0.001 0.000 0.276 249 Q C -1.021 175.123 176.000 0.239 0.000 1.022 249 Q CA 0.604 56.516 55.803 0.182 0.000 0.898 249 Q CB 0.619 29.416 28.738 0.099 0.000 1.246 249 Q HN 1.106 nan 8.270 nan 0.000 0.410 250 A N 3.035 125.978 122.820 0.203 0.000 2.480 250 A HA 0.476 4.796 4.320 0.001 0.000 0.289 250 A C -1.013 176.685 177.584 0.190 0.000 1.044 250 A CA -0.465 51.694 52.037 0.203 0.000 0.761 250 A CB 1.358 20.516 19.000 0.264 0.000 1.289 250 A HN 0.790 nan 8.150 nan 0.000 0.401 251 S N 0.952 116.739 115.700 0.145 0.000 2.638 251 S HA 0.761 5.231 4.470 0.001 0.000 0.298 251 S C 0.937 175.607 174.600 0.117 0.000 1.111 251 S CA 0.103 58.381 58.200 0.130 0.000 1.027 251 S CB 1.499 64.719 63.200 0.034 0.000 1.064 251 S HN 2.641 nan 8.310 nan 0.000 0.525 252 G N 0.358 109.228 108.800 0.116 0.000 2.160 252 G HA2 -0.082 3.879 3.960 0.001 0.000 0.251 252 G HA3 -0.082 3.879 3.960 0.001 0.000 0.251 252 G C 0.480 175.560 174.900 0.299 0.000 1.008 252 G CA -0.130 45.113 45.100 0.239 0.000 0.724 252 G HN 1.364 nan 8.290 nan 0.000 0.514 253 G N -0.199 108.722 108.800 0.201 0.000 2.467 253 G HA2 0.567 4.527 3.960 0.001 0.000 0.257 253 G HA3 0.567 4.527 3.960 0.001 0.000 0.257 253 G C 1.221 176.015 174.900 -0.177 0.000 1.227 253 G CA 0.855 45.998 45.100 0.072 0.000 0.835 253 G HN 1.248 nan 8.290 nan 0.000 0.556 254 S N 1.923 117.231 115.700 -0.654 0.000 2.402 254 S HA -0.146 4.324 4.470 0.001 0.000 0.229 254 S C 2.181 176.509 174.600 -0.454 0.000 1.021 254 S CA 0.877 58.341 58.200 -1.226 0.000 0.974 254 S CB -0.213 62.045 63.200 -1.569 0.000 0.800 254 S HN 0.360 nan 8.310 nan 0.000 0.484 255 I N 2.710 123.191 120.570 -0.148 0.000 2.493 255 I HA -0.102 4.068 4.170 0.001 0.000 0.254 255 I C 1.647 177.782 176.117 0.029 0.000 1.160 255 I CA 1.139 62.425 61.300 -0.022 0.000 1.445 255 I CB -0.296 37.747 38.000 0.071 0.000 1.086 255 I HN 0.161 nan 8.210 nan 0.000 0.433 256 D N -1.029 119.451 120.400 0.132 0.000 2.123 256 D HA -0.230 4.411 4.640 0.001 0.000 0.200 256 D C 1.707 178.198 176.300 0.318 0.000 0.976 256 D CA 0.884 55.089 54.000 0.342 0.000 0.831 256 D CB -0.397 40.705 40.800 0.503 0.000 0.974 256 D HN 0.464 nan 8.370 nan 0.000 0.469 257 W N 2.277 123.601 121.300 0.041 0.000 2.354 257 W HA -0.238 4.422 4.660 0.001 0.000 0.315 257 W C 2.573 179.036 176.519 -0.094 0.000 1.206 257 W CA 2.830 60.185 57.345 0.018 0.000 1.290 257 W CB -0.474 29.027 29.460 0.068 0.000 1.152 257 W HN 0.001 nan 8.180 nan 0.000 0.489 258 S N -0.886 114.554 115.700 -0.434 0.000 2.382 258 S HA -0.335 4.136 4.470 0.001 0.000 0.228 258 S C 1.877 176.204 174.600 -0.455 0.000 1.027 258 S CA 1.355 59.067 58.200 -0.813 0.000 0.991 258 S CB -1.591 61.027 63.200 -0.970 0.000 0.823 258 S HN 0.498 nan 8.310 nan 0.000 0.469 259 Y N 3.217 123.334 120.300 -0.306 0.000 2.224 259 Y HA -0.033 4.518 4.550 0.001 0.000 0.289 259 Y C 1.908 177.692 175.900 -0.194 0.000 1.146 259 Y CA 1.709 59.675 58.100 -0.223 0.000 1.182 259 Y CB -0.575 37.771 38.460 -0.190 0.000 0.983 259 Y HN 0.213 nan 8.280 nan 0.000 0.524 260 N N -0.121 118.506 118.700 -0.122 0.000 2.512 260 N HA -0.100 4.641 4.740 0.001 0.000 0.183 260 N C 1.031 176.346 175.510 -0.324 0.000 1.073 260 N CA 0.758 53.722 53.050 -0.142 0.000 0.911 260 N CB -0.165 38.351 38.487 0.048 0.000 0.964 260 N HN 0.474 nan 8.380 nan 0.000 0.447 261 Q N -0.568 118.918 119.800 -0.524 0.000 2.365 261 Q HA 0.212 4.553 4.340 0.001 0.000 0.203 261 Q C 0.916 176.707 176.000 -0.347 0.000 0.929 261 Q CA 0.275 55.786 55.803 -0.487 0.000 0.948 261 Q CB 0.170 28.491 28.738 -0.696 0.000 1.043 261 Q HN 0.388 nan 8.270 nan 0.000 0.505 262 G N 1.117 109.689 108.800 -0.381 0.000 2.175 262 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 262 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 262 G C 0.193 174.926 174.900 -0.278 0.000 0.982 262 G CA -0.263 44.639 45.100 -0.329 0.000 0.641 262 G HN 0.366 nan 8.290 nan 0.000 0.527 263 I N 1.605 122.021 120.570 -0.256 0.000 2.294 263 I HA 0.176 4.347 4.170 0.001 0.000 0.295 263 I C 1.597 177.638 176.117 -0.125 0.000 1.098 263 I CA -0.019 61.225 61.300 -0.093 0.000 1.277 263 I CB 1.181 39.189 38.000 0.012 0.000 1.434 263 I HN 0.191 nan 8.210 nan 0.000 0.498 264 K N 5.544 125.821 120.400 -0.204 0.000 2.057 264 K HA -0.132 4.188 4.320 0.001 0.000 0.206 264 K C 0.164 176.600 176.600 -0.274 0.000 1.050 264 K CA 1.352 57.448 56.287 -0.318 0.000 0.935 264 K CB 0.108 32.268 32.500 -0.567 0.000 0.715 264 K HN 0.422 nan 8.250 nan 0.000 0.439 265 Y N 1.594 122.003 120.300 0.181 0.000 2.636 265 Y HA 0.184 4.735 4.550 0.001 0.000 0.334 265 Y C -0.518 175.535 175.900 0.256 0.000 1.286 265 Y CA -0.355 57.893 58.100 0.246 0.000 1.688 265 Y CB 0.370 39.074 38.460 0.407 0.000 1.662 265 Y HN -0.134 nan 8.280 nan 0.000 0.465 266 S N 3.402 119.117 115.700 0.025 0.000 2.448 266 S HA 0.648 5.119 4.470 0.001 0.000 0.320 266 S C -0.902 173.598 174.600 -0.167 0.000 1.071 266 S CA -0.517 57.751 58.200 0.112 0.000 1.113 266 S CB 0.153 63.404 63.200 0.086 0.000 0.972 266 S HN 0.302 nan 8.310 nan 0.000 0.465 267 F N 0.805 120.935 119.950 0.301 0.000 2.578 267 F HA 0.440 4.968 4.527 0.001 0.000 0.311 267 F C 0.403 176.351 175.800 0.247 0.000 1.094 267 F CA -0.664 57.465 58.000 0.215 0.000 0.923 267 F CB 2.213 41.314 39.000 0.169 0.000 1.230 267 F HN 0.208 nan 8.300 nan 0.000 0.450 268 T N 3.232 117.984 114.554 0.330 0.000 2.779 268 T HA 0.529 4.879 4.350 0.001 0.000 0.280 268 T C -0.960 173.875 174.700 0.225 0.000 0.987 268 T CA -0.400 61.873 62.100 0.289 0.000 0.966 268 T CB 0.412 69.347 68.868 0.111 0.000 0.933 268 T HN 0.161 nan 8.240 nan 0.000 0.442 269 F N 2.354 122.475 119.950 0.284 0.000 2.404 269 F HA 0.379 4.906 4.527 0.001 0.000 0.339 269 F C 0.987 176.953 175.800 0.277 0.000 1.105 269 F CA -0.903 57.278 58.000 0.301 0.000 1.087 269 F CB 1.125 40.317 39.000 0.320 0.000 1.143 269 F HN 0.327 nan 8.300 nan 0.000 0.491 270 E N 4.161 124.590 120.200 0.381 0.000 2.073 270 E HA 0.271 4.621 4.350 0.001 0.000 0.269 270 E C -0.485 176.277 176.600 0.269 0.000 0.917 270 E CA -0.553 55.999 56.400 0.254 0.000 0.757 270 E CB 1.628 31.361 29.700 0.055 0.000 1.111 270 E HN 0.321 nan 8.360 nan 0.000 0.410 271 L N 1.655 123.071 121.223 0.323 0.000 2.598 271 L HA 0.260 4.601 4.340 0.001 0.000 0.202 271 L C 1.304 178.299 176.870 0.207 0.000 1.190 271 L CA -0.120 54.914 54.840 0.323 0.000 0.869 271 L CB -0.080 42.153 42.059 0.291 0.000 1.529 271 L HN 0.341 nan 8.230 nan 0.000 0.520 272 R N 0.212 120.837 120.500 0.208 0.000 2.784 272 R HA 0.107 4.448 4.340 0.001 0.000 0.266 272 R C -0.548 175.854 176.300 0.170 0.000 1.044 272 R CA -0.168 56.023 56.100 0.152 0.000 1.151 272 R CB 0.128 30.514 30.300 0.144 0.000 1.037 272 R HN 0.702 nan 8.270 nan 0.000 0.478 273 D N -0.907 119.557 120.400 0.106 0.000 2.489 273 D HA 0.039 4.680 4.640 0.001 0.000 0.232 273 D C 0.440 176.778 176.300 0.063 0.000 1.230 273 D CA -0.365 53.669 54.000 0.055 0.000 1.101 273 D CB -0.274 40.542 40.800 0.028 0.000 1.198 273 D HN 0.480 nan 8.370 nan 0.000 0.611 274 T N -4.749 109.802 114.554 -0.004 0.000 3.269 274 T HA 0.563 4.914 4.350 0.001 0.000 0.269 274 T C 1.093 175.770 174.700 -0.038 0.000 0.993 274 T CA 0.158 62.282 62.100 0.040 0.000 0.909 274 T CB -0.333 68.532 68.868 -0.004 0.000 1.115 274 T HN 0.928 nan 8.240 nan 0.000 0.543 275 G N 2.064 110.673 108.800 -0.318 0.000 2.316 275 G HA2 -0.275 3.686 3.960 0.001 0.000 0.203 275 G HA3 -0.275 3.686 3.960 0.001 0.000 0.203 275 G C 0.946 175.601 174.900 -0.410 0.000 0.999 275 G CA 0.230 45.056 45.100 -0.458 0.000 0.649 275 G HN 0.560 nan 8.290 nan 0.000 0.489 276 R N -0.415 119.878 120.500 -0.345 0.000 2.083 276 R HA -0.017 4.324 4.340 0.001 0.000 0.237 276 R C 2.067 178.018 176.300 -0.582 0.000 1.137 276 R CA 2.400 58.234 56.100 -0.443 0.000 0.951 276 R CB -0.259 29.736 30.300 -0.508 0.000 0.851 276 R HN 0.510 nan 8.270 nan 0.000 0.434 277 Y N -0.991 119.163 120.300 -0.244 0.000 2.498 277 Y HA 0.320 4.870 4.550 0.001 0.000 0.259 277 Y C 1.551 177.224 175.900 -0.378 0.000 1.086 277 Y CA 0.404 58.366 58.100 -0.230 0.000 1.287 277 Y CB 0.374 38.747 38.460 -0.145 0.000 1.146 277 Y HN 0.427 nan 8.280 nan 0.000 0.523 278 G N 1.026 109.486 108.800 -0.566 0.000 2.591 278 G HA2 -0.388 3.572 3.960 0.001 0.000 0.298 278 G HA3 -0.388 3.572 3.960 0.001 0.000 0.298 278 G C 0.738 175.295 174.900 -0.572 0.000 1.195 278 G CA 0.694 45.041 45.100 -1.255 0.000 0.989 278 G HN 0.196 nan 8.290 nan 0.000 0.551 279 F N 1.016 120.938 119.950 -0.046 0.000 2.502 279 F HA 0.276 4.804 4.527 0.001 0.000 0.298 279 F C 2.104 177.839 175.800 -0.108 0.000 1.111 279 F CA 0.985 59.002 58.000 0.027 0.000 1.445 279 F CB -0.152 38.843 39.000 -0.008 0.000 1.081 279 F HN 0.156 nan 8.300 nan 0.000 0.558 280 L N 1.075 122.306 121.223 0.014 0.000 3.035 280 L HA 0.190 4.531 4.340 0.001 0.000 0.232 280 L C 0.227 177.074 176.870 -0.038 0.000 1.341 280 L CA -0.303 54.493 54.840 -0.073 0.000 1.177 280 L CB -0.310 41.707 42.059 -0.069 0.000 1.555 280 L HN 0.049 nan 8.230 nan 0.000 0.473 281 L N 2.440 123.673 121.223 0.018 0.000 2.540 281 L HA 0.132 4.473 4.340 0.001 0.000 0.276 281 L C -1.763 175.088 176.870 -0.033 0.000 1.212 281 L CA -1.111 53.733 54.840 0.006 0.000 0.893 281 L CB 0.981 43.116 42.059 0.127 0.000 1.138 281 L HN 0.070 nan 8.230 nan 0.000 0.491 282 P HA -0.009 nan 4.420 nan 0.000 0.266 282 P C 0.059 177.342 177.300 -0.027 0.000 1.195 282 P CA 0.008 62.985 63.100 -0.205 0.000 0.768 282 P CB 0.752 32.204 31.700 -0.413 0.000 0.838 283 A N 2.716 125.547 122.820 0.020 0.000 2.019 283 A HA -0.160 4.160 4.320 0.001 0.000 0.219 283 A C 2.035 179.522 177.584 -0.162 0.000 1.164 283 A CA 1.912 53.860 52.037 -0.149 0.000 0.644 283 A CB -1.557 17.358 19.000 -0.142 0.000 0.805 283 A HN 0.604 nan 8.150 nan 0.000 0.449 284 S N -0.552 115.077 115.700 -0.118 0.000 2.500 284 S HA -0.171 4.300 4.470 0.001 0.000 0.239 284 S C 1.378 175.903 174.600 -0.124 0.000 0.989 284 S CA 1.291 59.424 58.200 -0.111 0.000 0.951 284 S CB -0.388 62.755 63.200 -0.096 0.000 0.759 284 S HN 0.717 nan 8.310 nan 0.000 0.523 285 Q N -0.237 119.491 119.800 -0.122 0.000 2.247 285 Q HA 0.379 4.719 4.340 0.001 0.000 0.204 285 Q C 1.353 177.285 176.000 -0.114 0.000 0.872 285 Q CA -0.125 55.612 55.803 -0.109 0.000 0.951 285 Q CB -0.030 28.669 28.738 -0.065 0.000 1.099 285 Q HN 0.601 nan 8.270 nan 0.000 0.501 286 I N 0.400 120.879 120.570 -0.153 0.000 2.163 286 I HA -0.273 3.897 4.170 0.001 0.000 0.240 286 I C 2.087 178.068 176.117 -0.227 0.000 1.081 286 I CA 1.342 62.538 61.300 -0.174 0.000 1.353 286 I CB -0.061 37.791 38.000 -0.246 0.000 1.054 286 I HN 0.221 nan 8.210 nan 0.000 0.407 287 I N 0.562 120.993 120.570 -0.231 0.000 2.252 287 I HA -0.161 4.009 4.170 0.001 0.000 0.245 287 I C -0.486 175.424 176.117 -0.345 0.000 1.102 287 I CA 1.363 62.445 61.300 -0.363 0.000 1.385 287 I CB -1.569 36.332 38.000 -0.165 0.000 1.064 287 I HN 0.153 nan 8.210 nan 0.000 0.414 288 P HA -0.107 nan 4.420 nan 0.000 0.217 288 P C 1.631 178.901 177.300 -0.049 0.000 1.150 288 P CA 1.475 64.487 63.100 -0.146 0.000 0.832 288 P CB -0.065 31.394 31.700 -0.401 0.000 0.787 289 T N -0.575 113.919 114.554 -0.099 0.000 2.737 289 T HA -0.124 4.226 4.350 0.001 0.000 0.265 289 T C 1.907 176.544 174.700 -0.104 0.000 1.038 289 T CA 1.652 63.735 62.100 -0.028 0.000 1.144 289 T CB -0.971 67.896 68.868 -0.002 0.000 0.866 289 T HN 0.027 nan 8.240 nan 0.000 0.434 290 A N 1.487 124.117 122.820 -0.315 0.000 1.902 290 A HA -0.188 4.132 4.320 0.001 0.000 0.217 290 A C 2.289 179.581 177.584 -0.487 0.000 1.181 290 A CA 1.643 53.386 52.037 -0.489 0.000 0.623 290 A CB -0.694 17.756 19.000 -0.917 0.000 0.818 290 A HN 0.569 nan 8.150 nan 0.000 0.443 291 Q N -0.343 119.081 119.800 -0.627 0.000 2.084 291 Q HA -0.221 4.119 4.340 0.001 0.000 0.202 291 Q C 2.083 178.109 176.000 0.043 0.000 0.978 291 Q CA 1.703 57.342 55.803 -0.273 0.000 0.844 291 Q CB -0.270 28.409 28.738 -0.098 0.000 0.898 291 Q HN 0.970 nan 8.270 nan 0.000 0.426 292 E N -0.041 120.192 120.200 0.055 0.000 2.158 292 E HA -0.090 4.261 4.350 0.001 0.000 0.191 292 E C 1.602 178.224 176.600 0.036 0.000 0.982 292 E CA 1.357 57.779 56.400 0.038 0.000 0.823 292 E CB -0.179 29.576 29.700 0.090 0.000 0.766 292 E HN 0.102 nan 8.360 nan 0.000 0.468 293 T N 0.977 115.580 114.554 0.082 0.000 2.821 293 T HA -0.181 4.169 4.350 0.001 0.000 0.267 293 T C 1.189 175.974 174.700 0.143 0.000 1.046 293 T CA 1.142 63.281 62.100 0.065 0.000 1.139 293 T CB -0.531 68.389 68.868 0.087 0.000 0.871 293 T HN 0.419 nan 8.240 nan 0.000 0.454 294 W N 1.815 123.201 121.300 0.144 0.000 2.321 294 W HA -0.153 4.507 4.660 0.001 0.000 0.306 294 W C 1.531 178.016 176.519 -0.057 0.000 1.217 294 W CA 0.847 58.212 57.345 0.034 0.000 1.257 294 W CB -0.317 29.269 29.460 0.210 0.000 1.145 294 W HN 0.253 nan 8.180 nan 0.000 0.509 295 L N 0.355 121.436 121.223 -0.237 0.000 2.093 295 L HA -0.120 4.221 4.340 0.001 0.000 0.208 295 L C 2.807 179.492 176.870 -0.309 0.000 1.085 295 L CA 1.466 56.102 54.840 -0.340 0.000 0.755 295 L CB -1.490 40.469 42.059 -0.167 0.000 0.904 295 L HN 0.045 nan 8.230 nan 0.000 0.435 296 G N -0.390 108.296 108.800 -0.189 0.000 2.404 296 G HA2 -0.173 3.787 3.960 0.001 0.000 0.215 296 G HA3 -0.173 3.787 3.960 0.001 0.000 0.215 296 G C 1.600 176.455 174.900 -0.074 0.000 1.174 296 G CA 0.808 45.865 45.100 -0.071 0.000 0.780 296 G HN 0.154 nan 8.290 nan 0.000 0.537 297 V N 0.895 120.684 119.914 -0.207 0.000 2.261 297 V HA -0.110 4.011 4.120 0.001 0.000 0.246 297 V C 2.746 178.651 176.094 -0.315 0.000 1.047 297 V CA 1.356 63.544 62.300 -0.188 0.000 1.015 297 V CB -0.524 31.185 31.823 -0.189 0.000 0.642 297 V HN 0.318 nan 8.190 nan 0.000 0.446 298 L N -0.079 120.714 121.223 -0.717 0.000 2.013 298 L HA -0.273 4.068 4.340 0.001 0.000 0.212 298 L C 2.616 179.287 176.870 -0.332 0.000 1.073 298 L CA 2.599 57.032 54.840 -0.680 0.000 0.753 298 L CB -0.790 40.632 42.059 -1.062 0.000 0.890 298 L HN 0.444 nan 8.230 nan 0.000 0.432 299 T N 0.229 114.610 114.554 -0.287 0.000 2.665 299 T HA -0.248 4.103 4.350 0.001 0.000 0.268 299 T C 1.854 176.463 174.700 -0.151 0.000 1.035 299 T CA 1.809 63.795 62.100 -0.190 0.000 1.151 299 T CB -0.291 68.468 68.868 -0.182 0.000 0.862 299 T HN 0.278 nan 8.240 nan 0.000 0.438 300 I N 0.697 121.170 120.570 -0.162 0.000 2.226 300 I HA -0.190 3.980 4.170 0.001 0.000 0.245 300 I C 2.520 178.591 176.117 -0.076 0.000 1.100 300 I CA 1.385 62.595 61.300 -0.149 0.000 1.374 300 I CB -0.370 37.534 38.000 -0.160 0.000 1.057 300 I HN 0.273 nan 8.210 nan 0.000 0.413 301 M N -0.209 119.362 119.600 -0.048 0.000 2.213 301 M HA -0.211 4.269 4.480 0.001 0.000 0.263 301 M C 2.072 178.346 176.300 -0.044 0.000 1.062 301 M CA 1.691 56.985 55.300 -0.010 0.000 1.105 301 M CB -0.528 32.083 32.600 0.018 0.000 1.385 301 M HN 0.194 nan 8.290 nan 0.000 0.417 302 E N -0.503 119.658 120.200 -0.066 0.000 2.077 302 E HA -0.245 4.106 4.350 0.001 0.000 0.193 302 E C 1.870 178.422 176.600 -0.081 0.000 0.989 302 E CA 1.371 57.731 56.400 -0.067 0.000 0.800 302 E CB -0.214 29.444 29.700 -0.070 0.000 0.746 302 E HN 0.554 nan 8.360 nan 0.000 0.452 303 H N -0.101 118.858 119.070 -0.186 0.000 2.389 303 H HA -0.052 4.504 4.556 0.001 0.000 0.299 303 H C 1.918 177.047 175.328 -0.332 0.000 1.081 303 H CA 1.931 57.833 56.048 -0.244 0.000 1.345 303 H CB 0.110 29.688 29.762 -0.307 0.000 1.393 303 H HN 0.003 nan 8.280 nan 0.000 0.520 304 T N -0.182 114.213 114.554 -0.265 0.000 2.867 304 T HA -0.106 4.245 4.350 0.001 0.000 0.268 304 T C 2.097 176.761 174.700 -0.060 0.000 1.057 304 T CA 1.191 63.165 62.100 -0.210 0.000 1.136 304 T CB -0.251 68.596 68.868 -0.034 0.000 0.874 304 T HN 0.214 nan 8.240 nan 0.000 0.466 305 V N 2.129 122.000 119.914 -0.072 0.000 2.323 305 V HA -0.098 4.023 4.120 0.001 0.000 0.244 305 V C 2.201 178.258 176.094 -0.062 0.000 1.041 305 V CA 1.239 63.513 62.300 -0.044 0.000 1.025 305 V CB -0.667 31.125 31.823 -0.051 0.000 0.656 305 V HN 0.372 nan 8.190 nan 0.000 0.451 306 N N 1.625 120.253 118.700 -0.120 0.000 2.459 306 N HA -0.016 4.725 4.740 0.001 0.000 0.181 306 N C 0.487 175.918 175.510 -0.131 0.000 1.046 306 N CA 0.998 53.967 53.050 -0.135 0.000 0.904 306 N CB -0.276 38.101 38.487 -0.184 0.000 0.964 306 N HN 0.909 nan 8.380 nan 0.000 0.444 307 N N 0.000 118.627 118.700 -0.122 0.000 1.763 307 N HA 0.000 4.740 4.740 0.001 0.000 0.220 307 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 307 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667