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 2bnn_1_A DATA FIRST_RESID 5 DATA SEQUENCE KTASTGFAEL LKDRREQVKM DHAALASLLG ETPETVAAWE NGEGGELTLT DATA SEQUENCE QLGRIAHVLG TSIGALTPPA GNDLDDGVII QMPDERPILK GVRDNVDYYV DATA SEQUENCE YNCLVRTKRA PSLVPLVVDV LTDNPDDAKF NSGHAGNEFL FVLEGEIHMK DATA SEQUENCE WGDKENPKEA LLPTGASMFV EEHVPHAFTA AKGTGSAKLI AVNF 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.619 176.600 0.032 0.000 0.988 5 K CA 0.000 56.301 56.287 0.023 0.000 0.838 5 K CB 0.000 32.512 32.500 0.019 0.000 1.064 6 T N 0.240 114.810 114.554 0.026 0.000 2.951 6 T HA 0.077 4.426 4.350 -0.001 0.000 0.268 6 T C 1.566 176.291 174.700 0.041 0.000 1.073 6 T CA 1.533 63.652 62.100 0.031 0.000 1.134 6 T CB -0.111 68.771 68.868 0.023 0.000 0.884 6 T HN 0.363 nan 8.240 nan 0.000 0.479 7 A N 1.368 124.208 122.820 0.033 0.000 1.873 7 A HA -0.025 4.294 4.320 -0.001 0.000 0.215 7 A C 2.703 180.332 177.584 0.075 0.000 1.186 7 A CA 2.297 54.355 52.037 0.035 0.000 0.616 7 A CB -1.133 17.866 19.000 -0.002 0.000 0.823 7 A HN 0.729 nan 8.150 nan 0.000 0.442 8 S N -0.850 114.891 115.700 0.069 0.000 2.382 8 S HA -0.142 4.327 4.470 -0.001 0.000 0.228 8 S C 1.833 176.532 174.600 0.166 0.000 1.027 8 S CA 1.897 60.173 58.200 0.127 0.000 0.991 8 S CB -1.125 62.128 63.200 0.088 0.000 0.823 8 S HN 0.492 nan 8.310 nan 0.000 0.469 9 T N 1.976 116.593 114.554 0.105 0.000 2.737 9 T HA 0.076 4.426 4.350 -0.001 0.000 0.265 9 T C 2.081 176.830 174.700 0.081 0.000 1.038 9 T CA 1.385 63.535 62.100 0.083 0.000 1.144 9 T CB -1.144 67.757 68.868 0.055 0.000 0.866 9 T HN 0.621 nan 8.240 nan 0.000 0.434 10 G N 0.776 109.628 108.800 0.087 0.000 2.418 10 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 10 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 10 G C 1.375 176.337 174.900 0.103 0.000 1.158 10 G CA 0.553 45.699 45.100 0.077 0.000 0.771 10 G HN 0.455 nan 8.290 nan 0.000 0.545 11 F N 2.601 122.551 119.950 0.001 0.000 2.069 11 F HA 0.006 4.533 4.527 -0.001 0.000 0.298 11 F C 2.797 178.610 175.800 0.022 0.000 1.113 11 F CA 1.426 59.423 58.000 -0.005 0.000 1.214 11 F CB -0.624 38.354 39.000 -0.036 0.000 0.978 11 F HN 0.238 nan 8.300 nan 0.000 0.474 12 A N 0.192 122.958 122.820 -0.090 0.000 1.903 12 A HA -0.294 4.025 4.320 -0.001 0.000 0.219 12 A C 2.144 179.644 177.584 -0.140 0.000 1.191 12 A CA 2.317 54.269 52.037 -0.141 0.000 0.638 12 A CB -1.091 17.930 19.000 0.035 0.000 0.823 12 A HN 0.639 nan 8.150 nan 0.000 0.451 13 E N -0.624 119.535 120.200 -0.069 0.000 2.107 13 E HA -0.045 4.304 4.350 -0.001 0.000 0.191 13 E C 1.905 178.464 176.600 -0.069 0.000 0.982 13 E CA 1.012 57.385 56.400 -0.046 0.000 0.809 13 E CB -0.200 29.494 29.700 -0.011 0.000 0.756 13 E HN 0.645 nan 8.360 nan 0.000 0.459 14 L N 0.534 121.705 121.223 -0.086 0.000 2.270 14 L HA -0.068 4.272 4.340 -0.001 0.000 0.210 14 L C 2.333 179.127 176.870 -0.127 0.000 1.104 14 L CA -0.002 54.796 54.840 -0.071 0.000 0.804 14 L CB -0.122 41.927 42.059 -0.016 0.000 0.937 14 L HN 0.156 nan 8.230 nan 0.000 0.450 15 L N 0.603 121.653 121.223 -0.289 0.000 2.017 15 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 15 L C 2.550 179.342 176.870 -0.130 0.000 1.073 15 L CA 1.900 56.555 54.840 -0.308 0.000 0.745 15 L CB -0.520 41.153 42.059 -0.645 0.000 0.894 15 L HN 0.123 nan 8.230 nan 0.000 0.432 16 K N -0.679 119.657 120.400 -0.106 0.000 2.063 16 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 16 K C 1.777 178.351 176.600 -0.043 0.000 1.048 16 K CA 1.891 58.151 56.287 -0.045 0.000 0.928 16 K CB -0.221 32.266 32.500 -0.022 0.000 0.713 16 K HN 0.371 nan 8.250 nan 0.000 0.442 17 D N 0.106 120.479 120.400 -0.044 0.000 2.092 17 D HA -0.182 4.458 4.640 -0.001 0.000 0.193 17 D C 2.039 178.322 176.300 -0.027 0.000 0.994 17 D CA 1.193 55.174 54.000 -0.031 0.000 0.828 17 D CB -0.207 40.578 40.800 -0.025 0.000 0.963 17 D HN 0.119 nan 8.370 nan 0.000 0.450 18 R N 1.057 121.540 120.500 -0.028 0.000 2.075 18 R HA -0.004 4.336 4.340 -0.001 0.000 0.232 18 R C 2.136 178.428 176.300 -0.013 0.000 1.126 18 R CA 1.367 57.457 56.100 -0.016 0.000 0.963 18 R CB -0.438 29.857 30.300 -0.008 0.000 0.858 18 R HN 0.074 nan 8.270 nan 0.000 0.435 19 R N 0.432 120.924 120.500 -0.014 0.000 2.091 19 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 19 R C 1.881 178.164 176.300 -0.028 0.000 1.136 19 R CA 2.127 58.221 56.100 -0.010 0.000 0.959 19 R CB -0.202 30.096 30.300 -0.003 0.000 0.856 19 R HN 0.381 nan 8.270 nan 0.000 0.437 20 E N -0.349 119.827 120.200 -0.039 0.000 2.153 20 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 20 E C 2.220 178.802 176.600 -0.030 0.000 0.988 20 E CA 0.936 57.310 56.400 -0.043 0.000 0.811 20 E CB 0.112 29.785 29.700 -0.045 0.000 0.746 20 E HN 0.358 nan 8.360 nan 0.000 0.466 21 Q N -0.092 119.694 119.800 -0.023 0.000 2.050 21 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 21 Q C 2.412 178.402 176.000 -0.015 0.000 0.980 21 Q CA 1.554 57.347 55.803 -0.017 0.000 0.840 21 Q CB -0.372 28.358 28.738 -0.013 0.000 0.898 21 Q HN 0.377 nan 8.270 nan 0.000 0.424 22 V N -1.895 118.010 119.914 -0.014 0.000 3.573 22 V HA 0.102 4.221 4.120 -0.001 0.000 0.270 22 V C 0.288 176.374 176.094 -0.014 0.000 1.221 22 V CA 0.236 62.528 62.300 -0.012 0.000 1.163 22 V CB -0.371 31.447 31.823 -0.009 0.000 0.847 22 V HN 0.173 nan 8.190 nan 0.000 0.468 23 K N -1.450 118.938 120.400 -0.020 0.000 3.391 23 K HA -0.185 4.134 4.320 -0.001 0.000 0.307 23 K C 0.026 176.610 176.600 -0.026 0.000 1.304 23 K CA 1.210 57.483 56.287 -0.024 0.000 0.904 23 K CB -2.341 30.148 32.500 -0.018 0.000 1.293 23 K HN 0.667 nan 8.250 nan 0.000 0.470 24 M N 1.751 121.336 119.600 -0.025 0.000 2.249 24 M HA 0.111 4.590 4.480 -0.001 0.000 0.351 24 M C 0.905 177.173 176.300 -0.053 0.000 1.180 24 M CA -0.321 54.965 55.300 -0.023 0.000 1.127 24 M CB 0.798 33.397 32.600 -0.002 0.000 1.546 24 M HN 0.070 nan 8.290 nan 0.000 0.461 25 D N 0.168 120.533 120.400 -0.058 0.000 2.506 25 D HA 0.141 4.781 4.640 -0.001 0.000 0.272 25 D C 0.627 176.883 176.300 -0.074 0.000 1.214 25 D CA -0.221 53.710 54.000 -0.116 0.000 1.067 25 D CB 0.221 40.969 40.800 -0.086 0.000 1.117 25 D HN 0.620 nan 8.370 nan 0.000 0.578 26 H N -0.785 118.272 119.070 -0.022 0.000 2.319 26 H HA -0.121 4.435 4.556 -0.001 0.000 0.297 26 H C 2.012 177.316 175.328 -0.040 0.000 1.097 26 H CA 2.029 58.054 56.048 -0.037 0.000 1.285 26 H CB -0.067 29.664 29.762 -0.052 0.000 1.368 26 H HN 0.529 nan 8.280 nan 0.000 0.495 27 A N 1.137 124.012 122.820 0.091 0.000 1.883 27 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 27 A C 2.573 180.174 177.584 0.027 0.000 1.186 27 A CA 1.765 53.825 52.037 0.037 0.000 0.624 27 A CB -1.197 17.816 19.000 0.023 0.000 0.822 27 A HN 0.500 nan 8.150 nan 0.000 0.444 28 A N -0.721 122.113 122.820 0.024 0.000 1.883 28 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 28 A C 2.180 179.787 177.584 0.038 0.000 1.186 28 A CA 1.850 53.901 52.037 0.023 0.000 0.624 28 A CB -0.689 18.319 19.000 0.013 0.000 0.822 28 A HN 0.705 nan 8.150 nan 0.000 0.444 29 L N -0.270 120.983 121.223 0.050 0.000 2.017 29 L HA -0.040 4.300 4.340 -0.001 0.000 0.208 29 L C 2.733 179.650 176.870 0.078 0.000 1.073 29 L CA 2.219 57.106 54.840 0.079 0.000 0.745 29 L CB -0.883 41.240 42.059 0.107 0.000 0.894 29 L HN 0.358 nan 8.230 nan 0.000 0.432 30 A N -0.803 122.041 122.820 0.039 0.000 1.917 30 A HA -0.282 4.037 4.320 -0.001 0.000 0.219 30 A C 2.500 180.094 177.584 0.016 0.000 1.182 30 A CA 2.584 54.615 52.037 -0.010 0.000 0.633 30 A CB -1.227 17.737 19.000 -0.060 0.000 0.819 30 A HN 0.690 nan 8.150 nan 0.000 0.448 31 S N 0.079 115.793 115.700 0.023 0.000 2.355 31 S HA -0.062 4.408 4.470 -0.001 0.000 0.222 31 S C 1.836 176.463 174.600 0.044 0.000 1.031 31 S CA 1.328 59.544 58.200 0.026 0.000 0.993 31 S CB -0.898 62.315 63.200 0.020 0.000 0.859 31 S HN 0.438 nan 8.310 nan 0.000 0.453 32 L N 0.411 121.668 121.223 0.056 0.000 2.351 32 L HA 0.027 4.367 4.340 -0.001 0.000 0.220 32 L C 1.922 178.847 176.870 0.092 0.000 1.127 32 L CA 0.982 55.865 54.840 0.071 0.000 0.786 32 L CB -0.500 41.604 42.059 0.075 0.000 0.914 32 L HN 0.363 nan 8.230 nan 0.000 0.443 33 L N -1.189 120.096 121.223 0.102 0.000 2.766 33 L HA 0.267 4.607 4.340 -0.001 0.000 0.242 33 L C 1.218 178.151 176.870 0.106 0.000 1.136 33 L CA 0.194 55.114 54.840 0.133 0.000 0.933 33 L CB 0.283 42.473 42.059 0.218 0.000 1.241 33 L HN 0.327 nan 8.230 nan 0.000 0.522 34 G N 0.950 109.790 108.800 0.068 0.000 2.246 34 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.273 34 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.273 34 G C -0.044 174.879 174.900 0.038 0.000 1.055 34 G CA 0.119 45.248 45.100 0.047 0.000 0.851 34 G HN 0.332 nan 8.290 nan 0.000 0.500 35 E N -0.550 119.658 120.200 0.014 0.000 2.378 35 E HA 0.627 4.977 4.350 -0.001 0.000 0.265 35 E C 0.496 177.048 176.600 -0.080 0.000 0.932 35 E CA -0.036 56.338 56.400 -0.043 0.000 0.795 35 E CB 1.436 31.073 29.700 -0.105 0.000 1.296 35 E HN 0.456 nan 8.360 nan 0.000 0.438 36 T N -1.877 112.604 114.554 -0.122 0.000 2.909 36 T HA 0.251 4.601 4.350 -0.001 0.000 0.289 36 T C -1.719 172.872 174.700 -0.180 0.000 1.005 36 T CA -1.626 60.402 62.100 -0.120 0.000 1.084 36 T CB 1.340 70.143 68.868 -0.108 0.000 0.975 36 T HN 0.100 nan 8.240 nan 0.000 0.509 37 P HA -0.125 nan 4.420 nan 0.000 0.218 37 P C 0.917 178.052 177.300 -0.275 0.000 1.146 37 P CA 1.124 64.135 63.100 -0.149 0.000 0.813 37 P CB 0.216 31.885 31.700 -0.050 0.000 0.778 38 E N -0.440 119.622 120.200 -0.231 0.000 2.077 38 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 38 E C 2.237 178.646 176.600 -0.318 0.000 0.989 38 E CA 1.607 57.862 56.400 -0.242 0.000 0.800 38 E CB -1.448 28.159 29.700 -0.156 0.000 0.746 38 E HN 0.188 nan 8.360 nan 0.000 0.452 39 T N 0.197 114.528 114.554 -0.371 0.000 2.720 39 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 39 T C 1.933 176.045 174.700 -0.980 0.000 1.037 39 T CA 1.280 63.041 62.100 -0.564 0.000 1.144 39 T CB -0.266 68.279 68.868 -0.537 0.000 0.864 39 T HN -0.030 nan 8.240 nan 0.000 0.444 40 V N 1.442 120.829 119.914 -0.878 0.000 2.427 40 V HA -0.121 3.999 4.120 -0.001 0.000 0.248 40 V C 2.807 178.680 176.094 -0.369 0.000 1.051 40 V CA 1.542 63.416 62.300 -0.711 0.000 1.048 40 V CB -1.124 30.491 31.823 -0.346 0.000 0.666 40 V HN 0.512 nan 8.190 nan 0.000 0.456 41 A N 0.202 122.700 122.820 -0.538 0.000 1.877 41 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 41 A C 2.463 179.931 177.584 -0.193 0.000 1.186 41 A CA 2.179 53.912 52.037 -0.507 0.000 0.620 41 A CB -0.868 17.777 19.000 -0.592 0.000 0.822 41 A HN 0.564 nan 8.150 nan 0.000 0.443 42 A N -1.011 121.693 122.820 -0.192 0.000 1.883 42 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 42 A C 1.983 179.651 177.584 0.141 0.000 1.186 42 A CA 1.692 53.701 52.037 -0.046 0.000 0.624 42 A CB -0.967 17.992 19.000 -0.069 0.000 0.822 42 A HN 0.737 nan 8.150 nan 0.000 0.444 43 W N 0.072 121.392 121.300 0.034 0.000 2.318 43 W HA -0.130 4.529 4.660 -0.001 0.000 0.313 43 W C 2.085 178.626 176.519 0.037 0.000 1.221 43 W CA 1.168 58.578 57.345 0.109 0.000 1.266 43 W CB -1.184 28.377 29.460 0.169 0.000 1.150 43 W HN 0.507 nan 8.180 nan 0.000 0.496 44 E N -0.732 119.596 120.200 0.213 0.000 2.516 44 E HA -0.097 4.252 4.350 -0.001 0.000 0.199 44 E C 1.259 177.902 176.600 0.072 0.000 1.069 44 E CA 0.194 56.648 56.400 0.089 0.000 0.876 44 E CB -0.379 29.383 29.700 0.104 0.000 0.843 44 E HN 0.292 nan 8.360 nan 0.000 0.530 45 N N -0.377 118.375 118.700 0.088 0.000 2.328 45 N HA 0.034 4.773 4.740 -0.001 0.000 0.247 45 N C 0.285 175.846 175.510 0.084 0.000 1.165 45 N CA 0.376 53.465 53.050 0.065 0.000 0.873 45 N CB 0.788 39.297 38.487 0.037 0.000 1.125 45 N HN 0.181 nan 8.380 nan 0.000 0.513 46 G N 1.330 110.200 108.800 0.116 0.000 2.136 46 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.242 46 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.242 46 G C 0.237 175.225 174.900 0.146 0.000 0.989 46 G CA 0.030 45.204 45.100 0.123 0.000 0.682 46 G HN 0.555 nan 8.290 nan 0.000 0.522 47 E N -0.253 120.066 120.200 0.198 0.000 2.499 47 E HA 0.306 4.656 4.350 -0.001 0.000 0.199 47 E C 1.983 178.744 176.600 0.268 0.000 1.016 47 E CA 0.246 56.768 56.400 0.203 0.000 0.933 47 E CB 0.477 30.286 29.700 0.182 0.000 1.050 47 E HN 0.407 nan 8.360 nan 0.000 0.462 48 G N 0.714 109.671 108.800 0.261 0.000 2.985 48 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.209 48 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.209 48 G C 1.365 176.213 174.900 -0.086 0.000 1.165 48 G CA 0.345 45.500 45.100 0.092 0.000 0.776 48 G HN 0.329 nan 8.290 nan 0.000 0.541 49 G N 1.173 109.973 108.800 -0.000 0.000 2.507 49 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.221 49 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.221 49 G C 1.415 176.269 174.900 -0.076 0.000 1.119 49 G CA 1.209 46.285 45.100 -0.040 0.000 0.751 49 G HN 0.513 nan 8.290 nan 0.000 0.574 50 E N -0.487 119.680 120.200 -0.055 0.000 2.481 50 E HA 0.280 4.629 4.350 -0.001 0.000 0.198 50 E C 0.752 177.302 176.600 -0.084 0.000 1.027 50 E CA -0.397 55.974 56.400 -0.047 0.000 0.900 50 E CB 0.191 29.892 29.700 0.002 0.000 0.993 50 E HN 0.335 nan 8.360 nan 0.000 0.482 51 L N 2.139 123.263 121.223 -0.165 0.000 2.514 51 L HA 0.045 4.385 4.340 -0.001 0.000 0.280 51 L C 0.845 177.590 176.870 -0.208 0.000 1.223 51 L CA 0.004 54.704 54.840 -0.233 0.000 0.864 51 L CB 0.051 41.823 42.059 -0.480 0.000 1.118 51 L HN 0.127 nan 8.230 nan 0.000 0.494 52 T N -0.299 114.162 114.554 -0.155 0.000 2.874 52 T HA 0.182 4.532 4.350 -0.001 0.000 0.281 52 T C 0.973 175.586 174.700 -0.145 0.000 0.994 52 T CA -0.880 61.146 62.100 -0.122 0.000 1.015 52 T CB 1.235 70.058 68.868 -0.075 0.000 1.028 52 T HN 0.473 nan 8.240 nan 0.000 0.523 53 L N 1.456 122.611 121.223 -0.113 0.000 2.051 53 L HA -0.093 4.246 4.340 -0.001 0.000 0.214 53 L C 2.555 179.374 176.870 -0.086 0.000 1.076 53 L CA 2.249 57.028 54.840 -0.102 0.000 0.758 53 L CB -1.595 40.422 42.059 -0.071 0.000 0.890 53 L HN 0.962 nan 8.230 nan 0.000 0.433 54 T N -0.984 113.529 114.554 -0.068 0.000 2.777 54 T HA -0.194 4.156 4.350 -0.001 0.000 0.266 54 T C 1.829 176.498 174.700 -0.052 0.000 1.040 54 T CA 1.644 63.714 62.100 -0.050 0.000 1.141 54 T CB -0.133 68.713 68.868 -0.036 0.000 0.868 54 T HN 0.482 nan 8.240 nan 0.000 0.444 55 Q N 0.290 120.046 119.800 -0.072 0.000 2.124 55 Q HA 0.027 4.367 4.340 -0.001 0.000 0.202 55 Q C 2.343 178.272 176.000 -0.118 0.000 0.977 55 Q CA 1.051 56.807 55.803 -0.079 0.000 0.850 55 Q CB -0.336 28.339 28.738 -0.106 0.000 0.901 55 Q HN 0.463 nan 8.270 nan 0.000 0.429 56 L N -0.446 120.676 121.223 -0.169 0.000 2.083 56 L HA -0.138 4.202 4.340 -0.001 0.000 0.209 56 L C 2.346 179.181 176.870 -0.057 0.000 1.083 56 L CA 1.119 55.854 54.840 -0.174 0.000 0.752 56 L CB -0.706 41.215 42.059 -0.230 0.000 0.899 56 L HN 0.350 nan 8.230 nan 0.000 0.433 57 G N -0.386 108.392 108.800 -0.037 0.000 2.402 57 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.216 57 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.216 57 G C 1.695 176.628 174.900 0.054 0.000 1.162 57 G CA 0.529 45.634 45.100 0.009 0.000 0.777 57 G HN 0.157 nan 8.290 nan 0.000 0.539 58 R N 0.725 121.247 120.500 0.036 0.000 2.073 58 R HA 0.049 4.389 4.340 -0.001 0.000 0.234 58 R C 2.490 178.867 176.300 0.128 0.000 1.134 58 R CA 1.246 57.391 56.100 0.075 0.000 0.952 58 R CB -0.850 29.480 30.300 0.051 0.000 0.850 58 R HN 0.436 nan 8.270 nan 0.000 0.433 59 I N 0.207 120.833 120.570 0.093 0.000 2.179 59 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 59 I C 2.323 178.517 176.117 0.129 0.000 1.088 59 I CA 1.513 62.891 61.300 0.129 0.000 1.357 59 I CB -0.456 37.604 38.000 0.100 0.000 1.051 59 I HN 0.289 nan 8.210 nan 0.000 0.409 60 A N 0.010 122.895 122.820 0.108 0.000 1.908 60 A HA -0.323 3.997 4.320 -0.001 0.000 0.218 60 A C 2.178 179.816 177.584 0.090 0.000 1.181 60 A CA 2.309 54.402 52.037 0.093 0.000 0.627 60 A CB -1.075 17.971 19.000 0.076 0.000 0.818 60 A HN 0.588 nan 8.150 nan 0.000 0.445 61 H N -0.489 118.603 119.070 0.037 0.000 2.270 61 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 61 H C 1.850 177.202 175.328 0.039 0.000 1.077 61 H CA 2.182 58.249 56.048 0.032 0.000 1.294 61 H CB -0.305 29.473 29.762 0.027 0.000 1.371 61 H HN 0.088 nan 8.280 nan 0.000 0.491 62 V N 0.824 120.810 119.914 0.120 0.000 2.370 62 V HA -0.267 3.853 4.120 -0.001 0.000 0.252 62 V C 2.339 178.430 176.094 -0.004 0.000 1.068 62 V CA 1.980 64.319 62.300 0.066 0.000 1.061 62 V CB -0.543 31.361 31.823 0.136 0.000 0.656 62 V HN 0.447 nan 8.190 nan 0.000 0.455 63 L N 0.201 121.434 121.223 0.016 0.000 2.612 63 L HA 0.274 4.613 4.340 -0.001 0.000 0.230 63 L C 1.635 178.487 176.870 -0.029 0.000 1.140 63 L CA 0.626 55.470 54.840 0.007 0.000 0.896 63 L CB -0.649 41.434 42.059 0.041 0.000 1.065 63 L HN 0.543 nan 8.230 nan 0.000 0.447 64 G N 0.717 109.464 108.800 -0.088 0.000 2.283 64 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.280 64 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.280 64 G C 0.250 175.121 174.900 -0.048 0.000 1.029 64 G CA 0.839 45.875 45.100 -0.107 0.000 0.840 64 G HN 0.387 nan 8.290 nan 0.000 0.505 65 T N -1.676 112.866 114.554 -0.019 0.000 2.590 65 T HA 0.768 5.117 4.350 -0.001 0.000 0.282 65 T C 0.336 175.051 174.700 0.025 0.000 0.989 65 T CA 0.790 62.893 62.100 0.005 0.000 1.091 65 T CB 1.185 70.060 68.868 0.012 0.000 1.460 65 T HN 1.277 nan 8.240 nan 0.000 0.499 66 S N 0.056 115.774 115.700 0.030 0.000 2.593 66 S HA 0.524 4.994 4.470 -0.001 0.000 0.297 66 S C 1.537 176.163 174.600 0.044 0.000 1.112 66 S CA -0.830 57.391 58.200 0.035 0.000 1.043 66 S CB 0.639 63.855 63.200 0.028 0.000 1.054 66 S HN 0.651 nan 8.310 nan 0.000 0.516 67 I N 1.605 122.198 120.570 0.037 0.000 2.248 67 I HA -0.157 4.013 4.170 -0.001 0.000 0.248 67 I C 2.686 178.828 176.117 0.042 0.000 1.107 67 I CA 1.665 62.986 61.300 0.035 0.000 1.373 67 I CB -1.057 36.942 38.000 -0.002 0.000 1.055 67 I HN 0.951 nan 8.210 nan 0.000 0.418 68 G N 0.702 109.520 108.800 0.030 0.000 2.476 68 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.218 68 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.218 68 G C 1.805 176.729 174.900 0.040 0.000 1.164 68 G CA 0.876 45.994 45.100 0.030 0.000 0.768 68 G HN 0.522 nan 8.290 nan 0.000 0.560 69 A N -0.077 122.768 122.820 0.041 0.000 2.121 69 A HA 0.252 4.571 4.320 -0.001 0.000 0.218 69 A C 2.170 179.786 177.584 0.053 0.000 1.154 69 A CA 0.859 52.919 52.037 0.039 0.000 0.679 69 A CB -0.180 18.839 19.000 0.031 0.000 0.795 69 A HN 0.386 nan 8.150 nan 0.000 0.458 70 L N -0.113 121.162 121.223 0.087 0.000 2.640 70 L HA 0.119 4.459 4.340 -0.001 0.000 0.230 70 L C 0.464 177.452 176.870 0.197 0.000 1.123 70 L CA 0.389 55.313 54.840 0.139 0.000 0.900 70 L CB 0.023 42.223 42.059 0.235 0.000 1.146 70 L HN 0.417 nan 8.230 nan 0.000 0.484 71 T N -2.375 112.255 114.554 0.126 0.000 2.885 71 T HA 0.540 4.890 4.350 -0.001 0.000 0.285 71 T C -2.664 172.077 174.700 0.068 0.000 1.019 71 T CA -2.059 60.106 62.100 0.109 0.000 1.010 71 T CB 2.028 70.934 68.868 0.062 0.000 1.022 71 T HN -0.215 nan 8.240 nan 0.000 0.466 72 P HA 0.303 nan 4.420 nan 0.000 0.272 72 P C -2.210 175.108 177.300 0.030 0.000 1.230 72 P CA -1.059 62.066 63.100 0.042 0.000 0.788 72 P CB -0.659 31.066 31.700 0.042 0.000 0.949 73 P HA 0.089 nan 4.420 nan 0.000 0.271 73 P C -0.314 176.996 177.300 0.016 0.000 1.244 73 P CA -0.180 62.931 63.100 0.019 0.000 0.793 73 P CB 0.107 31.818 31.700 0.017 0.000 0.984 74 A N 1.233 124.061 122.820 0.014 0.000 2.540 74 A HA 0.420 4.740 4.320 -0.001 0.000 0.239 74 A C 1.187 178.778 177.584 0.011 0.000 1.061 74 A CA 0.408 52.452 52.037 0.011 0.000 0.758 74 A CB -0.744 18.262 19.000 0.009 0.000 0.991 74 A HN 0.676 nan 8.150 nan 0.000 0.502 75 G N 0.798 109.604 108.800 0.010 0.000 2.479 75 G HA2 0.235 4.194 3.960 -0.001 0.000 0.275 75 G HA3 0.235 4.194 3.960 -0.001 0.000 0.275 75 G C 0.196 175.100 174.900 0.008 0.000 1.421 75 G CA -0.333 44.773 45.100 0.010 0.000 1.059 75 G HN 0.792 nan 8.290 nan 0.000 0.535 76 N N 0.467 119.171 118.700 0.007 0.000 2.476 76 N HA 0.191 4.931 4.740 -0.001 0.000 0.257 76 N C -0.705 174.808 175.510 0.004 0.000 0.970 76 N CA -0.542 52.511 53.050 0.005 0.000 0.938 76 N CB 1.543 40.033 38.487 0.004 0.000 1.144 76 N HN 0.407 nan 8.380 nan 0.000 0.500 77 D N 2.993 123.395 120.400 0.003 0.000 2.463 77 D HA 0.148 4.787 4.640 -0.001 0.000 0.224 77 D C 0.312 176.612 176.300 0.001 0.000 1.174 77 D CA -0.081 53.920 54.000 0.002 0.000 0.829 77 D CB -0.046 40.756 40.800 0.002 0.000 0.993 77 D HN 0.306 nan 8.370 nan 0.000 0.497 78 L N -0.117 121.106 121.223 -0.000 0.000 2.375 78 L HA 0.419 4.759 4.340 -0.001 0.000 0.268 78 L C -0.013 176.855 176.870 -0.002 0.000 1.058 78 L CA -0.985 53.854 54.840 -0.002 0.000 0.803 78 L CB 1.077 43.134 42.059 -0.003 0.000 1.212 78 L HN -0.173 nan 8.230 nan 0.000 0.451 79 D N 1.587 121.985 120.400 -0.004 0.000 2.473 79 D HA 0.100 4.740 4.640 -0.001 0.000 0.226 79 D C -0.440 175.857 176.300 -0.005 0.000 1.089 79 D CA -0.235 53.763 54.000 -0.004 0.000 0.883 79 D CB 0.264 41.061 40.800 -0.004 0.000 1.029 79 D HN 0.445 nan 8.370 nan 0.000 0.517 80 D N 3.430 123.828 120.400 -0.005 0.000 2.686 80 D HA -0.184 4.455 4.640 -0.001 0.000 0.235 80 D C 1.043 177.338 176.300 -0.008 0.000 1.160 80 D CA 1.445 55.441 54.000 -0.006 0.000 0.645 80 D CB -1.038 39.759 40.800 -0.006 0.000 1.039 80 D HN 0.877 nan 8.370 nan 0.000 0.423 81 G N -2.372 106.424 108.800 -0.007 0.000 2.176 81 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.253 81 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.253 81 G C 0.267 175.160 174.900 -0.011 0.000 0.979 81 G CA 0.266 45.360 45.100 -0.009 0.000 0.641 81 G HN 0.603 nan 8.290 nan 0.000 0.530 82 V N 0.988 120.896 119.914 -0.010 0.000 2.735 82 V HA 0.795 4.915 4.120 -0.001 0.000 0.310 82 V C -0.056 176.033 176.094 -0.009 0.000 1.061 82 V CA -0.720 61.572 62.300 -0.012 0.000 0.913 82 V CB 2.238 34.053 31.823 -0.013 0.000 1.005 82 V HN 0.444 nan 8.190 nan 0.000 0.428 83 I N 5.500 126.064 120.570 -0.009 0.000 2.498 83 I HA 0.685 4.854 4.170 -0.001 0.000 0.290 83 I C -0.711 175.401 176.117 -0.008 0.000 1.032 83 I CA -0.725 60.571 61.300 -0.006 0.000 1.073 83 I CB 1.617 39.615 38.000 -0.004 0.000 1.251 83 I HN 0.806 nan 8.210 nan 0.000 0.426 84 I N 4.330 124.896 120.570 -0.006 0.000 2.910 84 I HA 0.604 4.774 4.170 -0.001 0.000 0.310 84 I C -1.250 174.865 176.117 -0.003 0.000 1.043 84 I CA -0.446 60.850 61.300 -0.006 0.000 1.053 84 I CB 1.915 39.910 38.000 -0.007 0.000 1.242 84 I HN 0.646 nan 8.210 nan 0.000 0.452 85 Q N 4.248 124.047 119.800 -0.002 0.000 2.271 85 Q HA 0.439 4.778 4.340 -0.001 0.000 0.268 85 Q C -1.745 174.256 176.000 0.001 0.000 1.021 85 Q CA -0.922 54.882 55.803 0.001 0.000 0.802 85 Q CB 2.114 30.854 28.738 0.003 0.000 1.282 85 Q HN 0.697 nan 8.270 nan 0.000 0.431 86 M N 3.825 123.426 119.600 0.002 0.000 2.409 86 M HA 0.295 4.775 4.480 -0.001 0.000 0.329 86 M C -1.810 174.493 176.300 0.006 0.000 1.180 86 M CA -2.185 53.117 55.300 0.003 0.000 1.053 86 M CB 0.564 33.165 32.600 0.002 0.000 1.586 86 M HN 0.393 nan 8.290 nan 0.000 0.461 87 P HA -0.176 nan 4.420 nan 0.000 0.218 87 P C 0.740 178.046 177.300 0.010 0.000 1.148 87 P CA 1.377 64.483 63.100 0.009 0.000 0.822 87 P CB -0.119 31.586 31.700 0.008 0.000 0.784 88 D N 0.602 121.007 120.400 0.009 0.000 2.182 88 D HA -0.205 4.435 4.640 -0.001 0.000 0.201 88 D C 1.013 177.320 176.300 0.011 0.000 0.986 88 D CA 1.156 55.161 54.000 0.009 0.000 0.847 88 D CB -0.762 40.042 40.800 0.007 0.000 0.942 88 D HN 0.337 nan 8.370 nan 0.000 0.467 89 E N 0.198 120.404 120.200 0.010 0.000 2.476 89 E HA 0.093 4.443 4.350 -0.001 0.000 0.191 89 E C 0.155 176.763 176.600 0.014 0.000 1.064 89 E CA -0.260 56.146 56.400 0.011 0.000 0.866 89 E CB 0.035 29.740 29.700 0.008 0.000 0.952 89 E HN 0.223 nan 8.360 nan 0.000 0.492 90 R N 2.470 122.980 120.500 0.017 0.000 2.421 90 R HA 0.118 4.457 4.340 -0.001 0.000 0.305 90 R C -2.298 174.018 176.300 0.027 0.000 1.039 90 R CA -1.597 54.516 56.100 0.022 0.000 1.003 90 R CB -0.321 29.995 30.300 0.026 0.000 0.959 90 R HN -0.073 nan 8.270 nan 0.000 0.427 91 P HA -0.034 nan 4.420 nan 0.000 0.262 91 P C -0.521 176.810 177.300 0.051 0.000 1.182 91 P CA 0.582 63.702 63.100 0.034 0.000 0.761 91 P CB 0.456 32.173 31.700 0.028 0.000 0.795 92 I N 4.299 124.902 120.570 0.055 0.000 2.378 92 I HA 0.384 4.554 4.170 -0.001 0.000 0.291 92 I C -0.135 176.036 176.117 0.090 0.000 0.992 92 I CA -0.570 60.774 61.300 0.073 0.000 1.154 92 I CB 1.066 39.098 38.000 0.053 0.000 1.315 92 I HN 0.093 nan 8.210 nan 0.000 0.448 93 L N 5.913 127.222 121.223 0.143 0.000 2.409 93 L HA 0.513 4.852 4.340 -0.001 0.000 0.262 93 L C -0.438 176.565 176.870 0.222 0.000 0.992 93 L CA -0.842 54.101 54.840 0.171 0.000 0.817 93 L CB 2.215 44.380 42.059 0.177 0.000 1.350 93 L HN 0.438 nan 8.230 nan 0.000 0.411 94 K N 0.382 120.885 120.400 0.170 0.000 2.154 94 K HA 0.586 4.905 4.320 -0.001 0.000 0.264 94 K C 0.089 176.816 176.600 0.211 0.000 1.008 94 K CA -0.332 56.032 56.287 0.129 0.000 0.937 94 K CB 1.295 33.846 32.500 0.084 0.000 1.002 94 K HN 0.797 nan 8.250 nan 0.000 0.469 95 G N 1.422 110.293 108.800 0.118 0.000 2.866 95 G HA2 0.425 4.384 3.960 -0.001 0.000 0.318 95 G HA3 0.425 4.384 3.960 -0.001 0.000 0.318 95 G C -1.034 173.948 174.900 0.136 0.000 1.336 95 G CA -0.382 44.846 45.100 0.213 0.000 1.067 95 G HN 0.320 nan 8.290 nan 0.000 0.515 96 V N 3.272 123.273 119.914 0.144 0.000 2.398 96 V HA 0.443 4.563 4.120 -0.001 0.000 0.286 96 V C 0.686 176.856 176.094 0.128 0.000 1.026 96 V CA -0.753 61.619 62.300 0.120 0.000 0.868 96 V CB 1.540 33.411 31.823 0.080 0.000 0.982 96 V HN 0.783 nan 8.190 nan 0.000 0.443 97 R N 1.434 122.035 120.500 0.169 0.000 2.167 97 R HA 0.201 4.541 4.340 -0.001 0.000 0.195 97 R C 0.257 176.605 176.300 0.080 0.000 1.027 97 R CA 0.139 56.285 56.100 0.077 0.000 1.114 97 R CB 0.290 30.523 30.300 -0.112 0.000 1.075 97 R HN 0.649 nan 8.270 nan 0.000 0.538 98 D N 0.348 120.838 120.400 0.149 0.000 2.714 98 D HA 0.017 4.657 4.640 -0.001 0.000 0.259 98 D C 0.781 177.125 176.300 0.074 0.000 1.242 98 D CA 0.331 54.390 54.000 0.099 0.000 1.106 98 D CB -0.096 40.772 40.800 0.112 0.000 0.931 98 D HN -0.113 nan 8.370 nan 0.000 0.231 99 N N -0.132 118.600 118.700 0.053 0.000 2.230 99 N HA 0.083 4.823 4.740 -0.001 0.000 0.202 99 N C -1.237 174.271 175.510 -0.003 0.000 1.119 99 N CA 0.023 53.086 53.050 0.023 0.000 0.851 99 N CB 0.464 38.956 38.487 0.008 0.000 0.990 99 N HN -0.081 nan 8.380 nan 0.000 0.497 100 V N 0.908 120.824 119.914 0.004 0.000 2.407 100 V HA 0.176 4.296 4.120 -0.001 0.000 0.278 100 V C 0.417 176.415 176.094 -0.160 0.000 1.037 100 V CA -1.072 61.133 62.300 -0.158 0.000 0.900 100 V CB 1.536 33.128 31.823 -0.385 0.000 0.983 100 V HN 0.073 nan 8.190 nan 0.000 0.459 101 D N 2.999 123.284 120.400 -0.192 0.000 2.398 101 D HA 0.076 4.715 4.640 -0.001 0.000 0.250 101 D C 0.169 176.337 176.300 -0.220 0.000 1.287 101 D CA 0.501 54.421 54.000 -0.132 0.000 0.992 101 D CB 0.382 41.125 40.800 -0.095 0.000 1.071 101 D HN 0.631 nan 8.370 nan 0.000 0.514 102 Y N 1.870 122.077 120.300 -0.155 0.000 2.230 102 Y HA 0.012 4.561 4.550 -0.001 0.000 0.294 102 Y C 0.532 176.257 175.900 -0.291 0.000 1.120 102 Y CA 0.715 58.637 58.100 -0.296 0.000 1.129 102 Y CB 0.422 38.594 38.460 -0.480 0.000 1.040 102 Y HN 0.314 nan 8.280 nan 0.000 0.519 103 Y N -1.242 119.055 120.300 -0.005 0.000 2.524 103 Y HA 0.554 5.104 4.550 -0.001 0.000 0.344 103 Y C -0.797 174.906 175.900 -0.328 0.000 1.012 103 Y CA -1.567 56.393 58.100 -0.234 0.000 1.068 103 Y CB 1.873 40.023 38.460 -0.515 0.000 1.249 103 Y HN -0.539 nan 8.280 nan 0.000 0.468 104 V N 2.586 122.418 119.914 -0.136 0.000 2.350 104 V HA 0.235 4.354 4.120 -0.001 0.000 0.285 104 V C -1.169 174.816 176.094 -0.181 0.000 1.014 104 V CA -1.088 61.127 62.300 -0.143 0.000 0.831 104 V CB 0.487 32.288 31.823 -0.035 0.000 1.000 104 V HN 0.584 nan 8.190 nan 0.000 0.433 105 Y N 3.820 124.164 120.300 0.073 0.000 2.404 105 Y HA 0.324 4.873 4.550 -0.001 0.000 0.344 105 Y C 1.066 176.978 175.900 0.021 0.000 0.995 105 Y CA -0.306 57.812 58.100 0.031 0.000 1.201 105 Y CB 0.494 38.974 38.460 0.034 0.000 1.151 105 Y HN 0.564 nan 8.280 nan 0.000 0.517 106 N N 4.019 122.804 118.700 0.141 0.000 2.457 106 N HA 0.213 4.952 4.740 -0.001 0.000 0.250 106 N C -1.249 174.309 175.510 0.079 0.000 0.982 106 N CA -0.390 52.714 53.050 0.090 0.000 0.941 106 N CB 1.134 39.652 38.487 0.052 0.000 1.120 106 N HN 0.473 nan 8.380 nan 0.000 0.505 107 C N 3.462 122.802 119.300 0.067 0.000 2.482 107 C HA 0.329 4.789 4.460 -0.001 0.000 0.378 107 C C 1.348 176.356 174.990 0.028 0.000 1.284 107 C CA -0.687 58.356 59.018 0.042 0.000 1.826 107 C CB -1.150 26.606 27.740 0.028 0.000 2.473 107 C HN 0.562 nan 8.230 nan 0.000 0.562 108 L N 2.887 124.124 121.223 0.024 0.000 2.642 108 L HA 0.449 4.789 4.340 -0.001 0.000 0.229 108 L C 0.708 177.586 176.870 0.012 0.000 1.179 108 L CA -0.574 54.277 54.840 0.019 0.000 0.834 108 L CB -0.001 42.071 42.059 0.021 0.000 1.515 108 L HN 0.371 nan 8.230 nan 0.000 0.512 109 V N 1.184 121.104 119.914 0.009 0.000 2.788 109 V HA 0.075 4.194 4.120 -0.001 0.000 0.307 109 V C 0.128 176.225 176.094 0.006 0.000 1.069 109 V CA 0.425 62.728 62.300 0.005 0.000 1.173 109 V CB 0.246 32.069 31.823 0.001 0.000 0.925 109 V HN 0.624 nan 8.190 nan 0.000 0.492 110 R N 3.459 123.962 120.500 0.005 0.000 2.836 110 R HA 0.710 5.050 4.340 -0.001 0.000 0.269 110 R C -1.061 175.241 176.300 0.004 0.000 1.010 110 R CA -0.686 55.417 56.100 0.005 0.000 0.930 110 R CB 2.202 32.504 30.300 0.002 0.000 1.218 110 R HN 0.694 nan 8.270 nan 0.000 0.473 111 T N -0.390 114.168 114.554 0.006 0.000 3.041 111 T HA 0.208 4.557 4.350 -0.001 0.000 0.321 111 T C -0.093 174.611 174.700 0.007 0.000 1.184 111 T CA -0.685 61.418 62.100 0.005 0.000 1.050 111 T CB 1.541 70.411 68.868 0.003 0.000 1.159 111 T HN 0.576 nan 8.240 nan 0.000 0.469 112 K N 1.767 122.170 120.400 0.006 0.000 2.442 112 K HA 0.071 4.390 4.320 -0.001 0.000 0.198 112 K C 1.916 178.522 176.600 0.009 0.000 1.044 112 K CA 0.606 56.897 56.287 0.007 0.000 0.948 112 K CB 0.120 32.624 32.500 0.006 0.000 0.762 112 K HN 0.286 nan 8.250 nan 0.000 0.472 113 R N -0.206 120.299 120.500 0.008 0.000 2.275 113 R HA 0.110 4.449 4.340 -0.001 0.000 0.199 113 R C 0.224 176.532 176.300 0.013 0.000 0.989 113 R CA 0.395 56.500 56.100 0.009 0.000 1.016 113 R CB 0.592 30.895 30.300 0.005 0.000 0.918 113 R HN 0.017 nan 8.270 nan 0.000 0.473 114 A N 0.787 123.617 122.820 0.017 0.000 3.307 114 A HA 0.397 4.716 4.320 -0.001 0.000 0.289 114 A C -2.174 175.427 177.584 0.028 0.000 1.138 114 A CA -0.934 51.118 52.037 0.026 0.000 0.860 114 A CB 0.928 19.945 19.000 0.029 0.000 1.318 114 A HN -0.124 nan 8.150 nan 0.000 0.551 115 P HA -0.227 nan 4.420 nan 0.000 0.217 115 P C 1.803 179.115 177.300 0.019 0.000 1.148 115 P CA 2.249 65.359 63.100 0.017 0.000 0.834 115 P CB 0.242 31.951 31.700 0.014 0.000 0.783 116 S N -1.446 114.274 115.700 0.032 0.000 2.489 116 S HA -0.041 4.428 4.470 -0.001 0.000 0.228 116 S C 0.837 175.469 174.600 0.054 0.000 0.995 116 S CA -0.135 58.085 58.200 0.033 0.000 0.934 116 S CB -1.212 62.011 63.200 0.039 0.000 0.771 116 S HN 0.021 nan 8.310 nan 0.000 0.522 117 L N 3.030 124.297 121.223 0.073 0.000 2.500 117 L HA 0.376 4.716 4.340 -0.001 0.000 0.272 117 L C -0.952 175.945 176.870 0.045 0.000 1.149 117 L CA 0.300 55.192 54.840 0.087 0.000 0.897 117 L CB 0.573 42.672 42.059 0.067 0.000 1.178 117 L HN 0.137 nan 8.230 nan 0.000 0.473 118 V N 7.623 127.564 119.914 0.045 0.000 2.454 118 V HA 0.384 4.504 4.120 -0.001 0.000 0.267 118 V C -2.274 173.832 176.094 0.020 0.000 0.993 118 V CA -0.960 61.343 62.300 0.004 0.000 0.836 118 V CB 1.059 32.852 31.823 -0.049 0.000 1.055 118 V HN 0.710 nan 8.190 nan 0.000 0.452 119 P HA 0.713 nan 4.420 nan 0.000 0.284 119 P C -1.128 176.190 177.300 0.029 0.000 1.258 119 P CA -0.517 62.610 63.100 0.046 0.000 0.824 119 P CB 2.072 33.802 31.700 0.048 0.000 1.038 120 L N 0.908 122.152 121.223 0.035 0.000 2.505 120 L HA 0.408 4.748 4.340 -0.001 0.000 0.259 120 L C -0.581 176.308 176.870 0.032 0.000 0.952 120 L CA -1.213 53.652 54.840 0.043 0.000 0.840 120 L CB 2.256 44.355 42.059 0.067 0.000 1.358 120 L HN 0.001 nan 8.230 nan 0.000 0.409 121 V N 2.917 122.853 119.914 0.036 0.000 2.385 121 V HA 0.296 4.415 4.120 -0.001 0.000 0.269 121 V C -0.054 176.046 176.094 0.010 0.000 1.043 121 V CA -0.460 61.850 62.300 0.016 0.000 0.906 121 V CB 1.527 33.362 31.823 0.020 0.000 0.995 121 V HN 0.436 nan 8.190 nan 0.000 0.467 122 V N 4.878 124.764 119.914 -0.046 0.000 2.328 122 V HA 0.317 4.437 4.120 -0.001 0.000 0.278 122 V C -0.066 175.967 176.094 -0.101 0.000 1.021 122 V CA -0.781 61.454 62.300 -0.109 0.000 0.838 122 V CB 1.426 33.109 31.823 -0.234 0.000 0.999 122 V HN 0.778 nan 8.190 nan 0.000 0.447 123 D N 4.053 124.415 120.400 -0.064 0.000 2.325 123 D HA 0.201 4.841 4.640 -0.001 0.000 0.251 123 D C -0.202 176.121 176.300 0.039 0.000 1.196 123 D CA 0.067 54.056 54.000 -0.018 0.000 0.866 123 D CB 2.099 42.893 40.800 -0.010 0.000 1.101 123 D HN 0.263 nan 8.370 nan 0.000 0.476 124 V N 4.797 124.749 119.914 0.063 0.000 2.320 124 V HA 0.087 4.207 4.120 -0.001 0.000 0.265 124 V C 1.502 177.660 176.094 0.107 0.000 1.048 124 V CA -0.258 62.145 62.300 0.171 0.000 0.865 124 V CB 0.888 32.815 31.823 0.173 0.000 1.043 124 V HN 0.445 nan 8.190 nan 0.000 0.474 125 L N 2.638 123.915 121.223 0.089 0.000 2.168 125 L HA 0.093 4.432 4.340 -0.001 0.000 0.203 125 L C 1.642 178.504 176.870 -0.014 0.000 1.078 125 L CA 0.787 55.634 54.840 0.012 0.000 0.780 125 L CB -0.186 41.853 42.059 -0.033 0.000 0.939 125 L HN 0.669 nan 8.230 nan 0.000 0.451 126 T N 0.230 114.778 114.554 -0.011 0.000 2.913 126 T HA 0.081 4.431 4.350 -0.001 0.000 0.297 126 T C 0.118 174.840 174.700 0.038 0.000 1.029 126 T CA -0.336 61.751 62.100 -0.022 0.000 1.104 126 T CB 0.631 69.492 68.868 -0.012 0.000 0.964 126 T HN 0.404 nan 8.240 nan 0.000 0.532 127 D N 2.373 122.784 120.400 0.018 0.000 2.692 127 D HA 0.092 4.732 4.640 -0.001 0.000 0.290 127 D C -0.307 176.003 176.300 0.016 0.000 1.455 127 D CA -0.531 53.488 54.000 0.031 0.000 0.796 127 D CB -0.486 40.330 40.800 0.026 0.000 1.131 127 D HN 0.393 nan 8.370 nan 0.000 0.467 128 N N 1.316 120.020 118.700 0.008 0.000 2.564 128 N HA 0.331 5.071 4.740 -0.001 0.000 0.248 128 N C -2.063 173.422 175.510 -0.042 0.000 0.986 128 N CA -1.985 51.058 53.050 -0.013 0.000 0.921 128 N CB 2.089 40.571 38.487 -0.008 0.000 1.136 128 N HN -0.272 nan 8.380 nan 0.000 0.509 129 P HA -0.078 nan 4.420 nan 0.000 0.220 129 P C 0.222 177.417 177.300 -0.175 0.000 1.144 129 P CA 1.054 63.979 63.100 -0.291 0.000 0.800 129 P CB 0.389 31.675 31.700 -0.690 0.000 0.772 130 D N -0.916 119.429 120.400 -0.092 0.000 2.178 130 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 130 D C 0.946 177.241 176.300 -0.008 0.000 0.980 130 D CA 1.107 55.082 54.000 -0.042 0.000 0.842 130 D CB -0.434 40.352 40.800 -0.022 0.000 0.948 130 D HN 0.188 nan 8.370 nan 0.000 0.472 131 D N 0.214 120.623 120.400 0.015 0.000 2.460 131 D HA 0.200 4.840 4.640 -0.001 0.000 0.229 131 D C -0.083 176.253 176.300 0.061 0.000 1.170 131 D CA -0.047 53.995 54.000 0.069 0.000 0.827 131 D CB 0.186 41.058 40.800 0.120 0.000 0.973 131 D HN 0.069 nan 8.370 nan 0.000 0.496 132 A N 1.025 123.831 122.820 -0.022 0.000 2.511 132 A HA 0.125 4.445 4.320 -0.001 0.000 0.242 132 A C 0.405 177.877 177.584 -0.187 0.000 1.069 132 A CA 0.311 52.274 52.037 -0.124 0.000 0.763 132 A CB 0.435 19.341 19.000 -0.157 0.000 1.001 132 A HN 0.012 nan 8.150 nan 0.000 0.498 133 K N 2.008 122.159 120.400 -0.415 0.000 2.394 133 K HA 0.494 4.814 4.320 -0.001 0.000 0.260 133 K C -1.375 175.059 176.600 -0.277 0.000 0.967 133 K CA -0.202 55.861 56.287 -0.374 0.000 0.855 133 K CB 0.625 32.675 32.500 -0.751 0.000 1.101 133 K HN 0.551 nan 8.250 nan 0.000 0.433 134 F N 3.187 123.014 119.950 -0.204 0.000 2.429 134 F HA 0.104 4.631 4.527 -0.000 0.000 0.348 134 F C 1.276 176.981 175.800 -0.159 0.000 1.109 134 F CA -0.077 57.820 58.000 -0.172 0.000 1.232 134 F CB 0.481 39.401 39.000 -0.135 0.000 1.157 134 F HN 0.623 nan 8.300 nan 0.000 0.564 135 N N -0.136 118.538 118.700 -0.042 0.000 2.374 135 N HA 0.152 4.892 4.740 -0.001 0.000 0.284 135 N C 0.030 175.541 175.510 0.002 0.000 1.280 135 N CA -0.285 52.742 53.050 -0.038 0.000 0.963 135 N CB -0.061 38.363 38.487 -0.105 0.000 1.141 135 N HN 0.389 nan 8.380 nan 0.000 0.565 136 S N -3.386 112.308 115.700 -0.010 0.000 2.561 136 S HA 0.486 4.956 4.470 -0.001 0.000 0.245 136 S C 0.707 175.304 174.600 -0.004 0.000 1.001 136 S CA -0.224 57.978 58.200 0.003 0.000 1.002 136 S CB -1.421 61.784 63.200 0.007 0.000 0.805 136 S HN 1.170 nan 8.310 nan 0.000 0.458 137 G N 1.661 110.413 108.800 -0.081 0.000 2.785 137 G HA2 0.083 4.043 3.960 -0.001 0.000 0.685 137 G HA3 0.083 4.043 3.960 -0.001 0.000 0.685 137 G C -0.687 174.172 174.900 -0.069 0.000 1.480 137 G CA -0.236 44.792 45.100 -0.121 0.000 0.915 137 G HN 1.204 nan 8.290 nan 0.000 0.576 138 H N -1.722 117.418 119.070 0.117 0.000 2.941 138 H HA 0.875 5.431 4.556 -0.001 0.000 0.344 138 H C 1.239 176.608 175.328 0.067 0.000 1.235 138 H CA 0.226 56.327 56.048 0.088 0.000 1.149 138 H CB 0.682 30.476 29.762 0.054 0.000 1.885 138 H HN 1.236 nan 8.280 nan 0.000 0.558 139 A N 0.741 123.717 122.820 0.261 0.000 1.877 139 A HA 0.136 4.456 4.320 -0.001 0.000 0.216 139 A C 1.532 179.122 177.584 0.010 0.000 1.186 139 A CA 1.392 53.519 52.037 0.150 0.000 0.620 139 A CB -1.335 17.726 19.000 0.101 0.000 0.822 139 A HN 0.918 nan 8.150 nan 0.000 0.443 140 G N -0.731 108.074 108.800 0.008 0.000 2.507 140 G HA2 0.408 4.367 3.960 -0.001 0.000 0.271 140 G HA3 0.408 4.367 3.960 -0.001 0.000 0.271 140 G C -0.319 174.444 174.900 -0.229 0.000 1.189 140 G CA -0.573 44.448 45.100 -0.133 0.000 0.859 140 G HN 0.295 nan 8.290 nan 0.000 0.542 141 N N -0.152 118.262 118.700 -0.476 0.000 2.453 141 N HA 0.199 4.938 4.740 -0.001 0.000 0.253 141 N C -0.279 174.820 175.510 -0.685 0.000 1.252 141 N CA 0.281 52.924 53.050 -0.679 0.000 0.917 141 N CB 1.229 39.198 38.487 -0.864 0.000 1.117 141 N HN 0.634 nan 8.380 nan 0.000 0.442 142 E N 0.758 120.656 120.200 -0.503 0.000 2.260 142 E HA 0.239 4.589 4.350 -0.001 0.000 0.266 142 E C -1.527 175.143 176.600 0.116 0.000 0.887 142 E CA -0.550 55.781 56.400 -0.116 0.000 0.777 142 E CB 1.039 30.701 29.700 -0.062 0.000 1.205 142 E HN 0.356 nan 8.360 nan 0.000 0.414 143 F N 5.290 125.427 119.950 0.312 0.000 2.404 143 F HA 0.594 5.120 4.527 -0.001 0.000 0.339 143 F C -1.661 174.218 175.800 0.131 0.000 1.105 143 F CA -0.374 57.787 58.000 0.268 0.000 1.087 143 F CB 0.520 39.686 39.000 0.278 0.000 1.143 143 F HN 0.358 nan 8.300 nan 0.000 0.491 144 L N 6.625 127.309 121.223 -0.898 0.000 2.409 144 L HA 0.549 4.888 4.340 -0.001 0.000 0.262 144 L C -1.581 174.811 176.870 -0.797 0.000 0.992 144 L CA -0.668 53.738 54.840 -0.724 0.000 0.817 144 L CB 2.219 44.041 42.059 -0.396 0.000 1.350 144 L HN 0.668 nan 8.230 nan 0.000 0.411 145 F N 1.562 121.134 119.950 -0.631 0.000 2.574 145 F HA 0.629 5.156 4.527 -0.001 0.000 0.313 145 F C -0.850 174.810 175.800 -0.233 0.000 1.130 145 F CA -0.827 56.947 58.000 -0.377 0.000 0.936 145 F CB 1.592 40.446 39.000 -0.243 0.000 1.219 145 F HN 0.074 nan 8.300 nan 0.000 0.445 146 V N 7.982 127.446 119.914 -0.749 0.000 2.397 146 V HA 0.042 4.162 4.120 -0.001 0.000 0.262 146 V C 1.071 176.835 176.094 -0.550 0.000 1.047 146 V CA 0.152 62.138 62.300 -0.522 0.000 1.003 146 V CB 0.688 32.280 31.823 -0.384 0.000 1.037 146 V HN 0.935 nan 8.190 nan 0.000 0.480 147 L N 3.491 124.605 121.223 -0.181 0.000 2.127 147 L HA 0.292 4.631 4.340 -0.001 0.000 0.203 147 L C 0.886 177.752 176.870 -0.006 0.000 1.080 147 L CA 1.347 56.211 54.840 0.040 0.000 0.768 147 L CB 0.528 42.649 42.059 0.103 0.000 0.924 147 L HN 0.657 nan 8.230 nan 0.000 0.444 148 E N -2.106 118.067 120.200 -0.045 0.000 2.356 148 E HA 0.462 4.811 4.350 -0.001 0.000 0.275 148 E C -0.286 176.286 176.600 -0.046 0.000 0.904 148 E CA 0.097 56.478 56.400 -0.032 0.000 0.757 148 E CB 2.216 31.911 29.700 -0.008 0.000 1.232 148 E HN 0.282 nan 8.360 nan 0.000 0.442 149 G N 2.208 110.987 108.800 -0.035 0.000 2.542 149 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.235 149 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.235 149 G C -0.545 174.333 174.900 -0.037 0.000 1.286 149 G CA 0.192 45.277 45.100 -0.025 0.000 0.904 149 G HN 0.617 nan 8.290 nan 0.000 0.577 150 E N -0.810 119.381 120.200 -0.016 0.000 2.292 150 E HA 0.618 4.968 4.350 -0.001 0.000 0.272 150 E C -0.812 175.801 176.600 0.021 0.000 0.881 150 E CA -1.024 55.369 56.400 -0.012 0.000 0.754 150 E CB 1.268 30.968 29.700 0.001 0.000 1.201 150 E HN 0.480 nan 8.360 nan 0.000 0.425 151 I N 3.204 123.789 120.570 0.025 0.000 2.493 151 I HA 0.225 4.394 4.170 -0.001 0.000 0.298 151 I C -0.661 175.551 176.117 0.159 0.000 0.998 151 I CA -0.613 60.743 61.300 0.093 0.000 1.137 151 I CB 1.669 39.696 38.000 0.044 0.000 1.310 151 I HN 0.719 nan 8.210 nan 0.000 0.445 152 H N 6.790 125.940 119.070 0.133 0.000 2.623 152 H HA 0.422 4.978 4.556 -0.001 0.000 0.299 152 H C -0.569 174.868 175.328 0.181 0.000 1.052 152 H CA -0.519 55.608 56.048 0.131 0.000 1.231 152 H CB 1.135 30.950 29.762 0.088 0.000 1.389 152 H HN 0.556 nan 8.280 nan 0.000 0.469 153 M N 5.198 125.018 119.600 0.366 0.000 2.363 153 M HA 0.401 4.881 4.480 -0.001 0.000 0.343 153 M C -1.476 174.996 176.300 0.288 0.000 1.165 153 M CA -0.490 55.013 55.300 0.339 0.000 1.046 153 M CB 0.830 33.689 32.600 0.432 0.000 1.648 153 M HN 0.515 nan 8.290 nan 0.000 0.452 154 K N 4.354 124.792 120.400 0.064 0.000 2.371 154 K HA 0.657 4.977 4.320 -0.001 0.000 0.251 154 K C -1.820 174.856 176.600 0.128 0.000 0.934 154 K CA -0.579 55.733 56.287 0.042 0.000 0.798 154 K CB 2.154 34.620 32.500 -0.057 0.000 1.204 154 K HN 0.811 nan 8.250 nan 0.000 0.427 155 W N 0.148 121.505 121.300 0.095 0.000 3.042 155 W HA 0.663 5.323 4.660 -0.000 0.000 0.342 155 W C -0.041 176.618 176.519 0.233 0.000 1.240 155 W CA -0.201 57.251 57.345 0.179 0.000 1.166 155 W CB 0.212 29.704 29.460 0.052 0.000 1.469 155 W HN 0.874 nan 8.180 nan 0.000 0.579 156 G N 1.223 110.265 108.800 0.404 0.000 2.496 156 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.243 156 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.243 156 G C -0.786 174.127 174.900 0.021 0.000 1.176 156 G CA 0.231 45.436 45.100 0.176 0.000 0.940 156 G HN 1.142 nan 8.290 nan 0.000 0.573 157 D N 1.570 121.922 120.400 -0.080 0.000 2.346 157 D HA 0.356 4.995 4.640 -0.001 0.000 0.260 157 D C 1.856 177.953 176.300 -0.338 0.000 1.252 157 D CA 0.649 54.541 54.000 -0.179 0.000 0.895 157 D CB 0.770 41.497 40.800 -0.121 0.000 1.097 157 D HN 0.745 nan 8.370 nan 0.000 0.489 158 K N 3.547 123.565 120.400 -0.636 0.000 2.211 158 K HA -0.185 4.135 4.320 -0.001 0.000 0.204 158 K C 0.896 177.243 176.600 -0.421 0.000 1.047 158 K CA 0.962 56.663 56.287 -0.977 0.000 0.935 158 K CB 0.021 31.755 32.500 -1.276 0.000 0.728 158 K HN 0.367 nan 8.250 nan 0.000 0.452 159 E N 1.211 121.244 120.200 -0.278 0.000 2.072 159 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 159 E C 0.461 176.986 176.600 -0.124 0.000 0.985 159 E CA 0.920 57.222 56.400 -0.163 0.000 0.801 159 E CB -0.180 29.443 29.700 -0.128 0.000 0.750 159 E HN 0.516 nan 8.360 nan 0.000 0.452 160 N N 0.825 119.446 118.700 -0.133 0.000 2.726 160 N HA 0.144 4.883 4.740 -0.001 0.000 0.253 160 N C -2.795 172.643 175.510 -0.121 0.000 1.530 160 N CA -1.203 51.785 53.050 -0.102 0.000 0.772 160 N CB 1.266 39.702 38.487 -0.084 0.000 1.220 160 N HN -0.119 nan 8.380 nan 0.000 0.508 161 P HA 0.221 nan 4.420 nan 0.000 0.276 161 P C -0.639 176.492 177.300 -0.281 0.000 1.244 161 P CA -0.333 62.684 63.100 -0.139 0.000 0.801 161 P CB 1.202 32.942 31.700 0.067 0.000 1.006 162 K N 1.471 121.519 120.400 -0.586 0.000 2.126 162 K HA 0.359 4.679 4.320 -0.001 0.000 0.257 162 K C 0.282 176.244 176.600 -1.063 0.000 1.007 162 K CA -0.109 55.620 56.287 -0.929 0.000 0.928 162 K CB 0.814 32.452 32.500 -1.437 0.000 1.013 162 K HN 0.531 nan 8.250 nan 0.000 0.473 163 E N -0.597 119.134 120.200 -0.782 0.000 2.408 163 E HA 0.638 4.987 4.350 -0.001 0.000 0.275 163 E C -1.583 175.001 176.600 -0.027 0.000 0.935 163 E CA -0.972 55.247 56.400 -0.301 0.000 0.775 163 E CB 2.387 32.032 29.700 -0.092 0.000 1.277 163 E HN 0.592 nan 8.360 nan 0.000 0.455 164 A N 2.309 125.207 122.820 0.129 0.000 2.488 164 A HA 0.434 4.753 4.320 -0.001 0.000 0.295 164 A C -1.643 175.912 177.584 -0.049 0.000 1.045 164 A CA -0.653 51.461 52.037 0.128 0.000 0.703 164 A CB 1.002 20.207 19.000 0.342 0.000 1.271 164 A HN 0.397 nan 8.150 nan 0.000 0.400 165 L N 3.039 124.194 121.223 -0.112 0.000 2.260 165 L HA 0.448 4.788 4.340 -0.001 0.000 0.289 165 L C -0.872 175.981 176.870 -0.027 0.000 1.057 165 L CA 0.067 54.843 54.840 -0.108 0.000 0.811 165 L CB 0.482 42.474 42.059 -0.112 0.000 1.184 165 L HN 0.657 nan 8.230 nan 0.000 0.429 166 L N 6.988 128.204 121.223 -0.011 0.000 2.343 166 L HA 0.492 4.832 4.340 -0.001 0.000 0.278 166 L C -2.188 174.649 176.870 -0.054 0.000 0.996 166 L CA -1.597 53.227 54.840 -0.028 0.000 0.831 166 L CB 2.164 44.208 42.059 -0.025 0.000 1.232 166 L HN 0.382 nan 8.230 nan 0.000 0.413 167 P HA 0.158 nan 4.420 nan 0.000 0.279 167 P C -0.389 176.830 177.300 -0.135 0.000 1.276 167 P CA -0.465 62.591 63.100 -0.075 0.000 0.801 167 P CB 0.482 32.152 31.700 -0.051 0.000 1.127 168 T N 0.658 115.135 114.554 -0.128 0.000 2.849 168 T HA 0.265 4.615 4.350 -0.001 0.000 0.289 168 T C 1.382 175.947 174.700 -0.224 0.000 1.010 168 T CA 1.844 63.835 62.100 -0.181 0.000 1.161 168 T CB -0.962 67.848 68.868 -0.096 0.000 0.989 168 T HN 0.844 nan 8.240 nan 0.000 0.523 169 G N 2.017 110.536 108.800 -0.468 0.000 2.213 169 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.226 169 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.226 169 G C 0.327 174.982 174.900 -0.408 0.000 0.992 169 G CA -0.072 44.763 45.100 -0.442 0.000 0.632 169 G HN 1.183 nan 8.290 nan 0.000 0.511 170 A N 0.260 122.861 122.820 -0.365 0.000 2.425 170 A HA 0.703 5.023 4.320 -0.001 0.000 0.242 170 A C 0.814 178.257 177.584 -0.234 0.000 1.077 170 A CA 1.218 53.131 52.037 -0.206 0.000 0.781 170 A CB 0.417 19.328 19.000 -0.147 0.000 1.020 170 A HN 2.039 nan 8.150 nan 0.000 0.494 171 S N 2.130 117.809 115.700 -0.034 0.000 2.542 171 S HA 0.825 5.295 4.470 -0.001 0.000 0.293 171 S C -0.477 174.130 174.600 0.011 0.000 1.089 171 S CA -0.764 57.455 58.200 0.032 0.000 0.961 171 S CB 1.559 64.970 63.200 0.351 0.000 1.062 171 S HN 1.096 nan 8.310 nan 0.000 0.483 172 M N 1.316 120.874 119.600 -0.070 0.000 2.593 172 M HA 0.698 5.178 4.480 -0.001 0.000 0.290 172 M C -1.886 174.463 176.300 0.082 0.000 1.244 172 M CA -0.831 54.456 55.300 -0.022 0.000 0.857 172 M CB 1.079 33.618 32.600 -0.103 0.000 1.738 172 M HN 0.779 nan 8.290 nan 0.000 0.461 173 F N 1.279 121.197 119.950 -0.054 0.000 2.529 173 F HA 0.743 5.270 4.527 -0.001 0.000 0.320 173 F C -1.840 173.878 175.800 -0.136 0.000 1.118 173 F CA -0.740 57.263 58.000 0.006 0.000 0.915 173 F CB 1.613 40.662 39.000 0.082 0.000 1.161 173 F HN 0.391 nan 8.300 nan 0.000 0.445 174 V N 6.004 125.387 119.914 -0.885 0.000 2.378 174 V HA 0.253 4.373 4.120 -0.001 0.000 0.288 174 V C -0.022 175.416 176.094 -1.094 0.000 1.016 174 V CA -0.856 60.936 62.300 -0.846 0.000 0.840 174 V CB 1.254 32.647 31.823 -0.718 0.000 0.994 174 V HN 0.840 nan 8.190 nan 0.000 0.431 175 E N 3.608 123.313 120.200 -0.825 0.000 2.404 175 E HA 0.122 4.472 4.350 -0.001 0.000 0.261 175 E C 0.306 176.685 176.600 -0.368 0.000 1.074 175 E CA -0.407 55.705 56.400 -0.481 0.000 0.917 175 E CB 0.744 30.408 29.700 -0.061 0.000 0.965 175 E HN 0.848 nan 8.360 nan 0.000 0.433 176 E N 1.923 121.907 120.200 -0.360 0.000 2.436 176 E HA -0.102 4.247 4.350 -0.001 0.000 0.262 176 E C -0.215 176.088 176.600 -0.494 0.000 1.063 176 E CA 0.469 56.576 56.400 -0.488 0.000 0.944 176 E CB 0.070 29.355 29.700 -0.692 0.000 0.950 176 E HN 0.785 nan 8.360 nan 0.000 0.444 177 H N -2.059 116.991 119.070 -0.034 0.000 3.580 177 H HA -0.196 4.359 4.556 -0.001 0.000 0.224 177 H C -0.242 175.078 175.328 -0.014 0.000 1.047 177 H CA 0.511 56.546 56.048 -0.022 0.000 1.204 177 H CB -1.721 28.042 29.762 0.001 0.000 1.193 177 H HN 0.249 nan 8.280 nan 0.000 0.319 178 V N 3.036 122.970 119.914 0.034 0.000 2.479 178 V HA 0.132 4.251 4.120 -0.001 0.000 0.281 178 V C -1.689 174.507 176.094 0.170 0.000 1.031 178 V CA -1.110 61.242 62.300 0.087 0.000 1.038 178 V CB 0.762 32.605 31.823 0.033 0.000 0.981 178 V HN 0.021 nan 8.190 nan 0.000 0.478 179 P HA 0.273 nan 4.420 nan 0.000 0.275 179 P C -0.783 176.716 177.300 0.332 0.000 1.227 179 P CA 0.216 63.429 63.100 0.188 0.000 0.781 179 P CB 0.459 32.275 31.700 0.194 0.000 0.906 180 H N 0.229 119.324 119.070 0.041 0.000 3.064 180 H HA 0.811 5.366 4.556 -0.001 0.000 0.352 180 H C -1.889 173.044 175.328 -0.659 0.000 1.260 180 H CA -1.314 54.567 56.048 -0.278 0.000 1.160 180 H CB 1.074 30.650 29.762 -0.310 0.000 1.879 180 H HN 0.476 nan 8.280 nan 0.000 0.544 181 A N 1.824 124.064 122.820 -0.968 0.000 2.475 181 A HA 0.729 5.049 4.320 -0.001 0.000 0.301 181 A C -1.876 175.259 177.584 -0.749 0.000 1.059 181 A CA -0.731 50.794 52.037 -0.854 0.000 0.710 181 A CB 1.583 19.925 19.000 -1.097 0.000 1.288 181 A HN 0.441 nan 8.150 nan 0.000 0.408 182 F N 0.391 120.388 119.950 0.079 0.000 2.565 182 F HA 0.714 5.241 4.527 -0.000 0.000 0.313 182 F C 0.711 176.605 175.800 0.156 0.000 1.091 182 F CA -0.226 57.862 58.000 0.148 0.000 0.915 182 F CB 2.990 42.105 39.000 0.192 0.000 1.208 182 F HN 0.752 nan 8.300 nan 0.000 0.453 183 T N -0.749 113.991 114.554 0.309 0.000 2.864 183 T HA 0.868 5.218 4.350 -0.001 0.000 0.289 183 T C -0.428 174.400 174.700 0.214 0.000 1.082 183 T CA -0.987 61.249 62.100 0.226 0.000 1.009 183 T CB 1.494 70.429 68.868 0.111 0.000 1.234 183 T HN 0.829 nan 8.240 nan 0.000 0.526 184 A N 0.713 123.622 122.820 0.148 0.000 2.366 184 A HA 0.711 5.030 4.320 -0.001 0.000 0.249 184 A C 0.978 178.641 177.584 0.132 0.000 1.084 184 A CA -0.232 51.875 52.037 0.116 0.000 0.794 184 A CB -0.780 18.264 19.000 0.072 0.000 1.034 184 A HN 1.666 nan 8.150 nan 0.000 0.491 185 A N 1.190 124.087 122.820 0.128 0.000 2.565 185 A HA 0.266 4.585 4.320 -0.001 0.000 0.237 185 A C 0.767 178.414 177.584 0.105 0.000 1.053 185 A CA 0.128 52.254 52.037 0.147 0.000 0.755 185 A CB -0.192 18.866 19.000 0.097 0.000 0.980 185 A HN 0.855 nan 8.150 nan 0.000 0.506 186 K N 1.451 121.921 120.400 0.117 0.000 2.438 186 K HA 0.082 4.402 4.320 -0.001 0.000 0.270 186 K C 1.296 177.923 176.600 0.045 0.000 1.095 186 K CA 1.345 57.670 56.287 0.063 0.000 1.174 186 K CB -0.558 31.981 32.500 0.064 0.000 0.830 186 K HN 1.735 nan 8.250 nan 0.000 0.487 187 G N 2.633 111.450 108.800 0.029 0.000 2.179 187 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 187 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 187 G C 0.559 175.470 174.900 0.019 0.000 0.977 187 G CA 0.696 45.808 45.100 0.020 0.000 0.641 187 G HN 0.755 nan 8.290 nan 0.000 0.533 188 T N -1.676 112.894 114.554 0.026 0.000 3.144 188 T HA 0.466 4.816 4.350 -0.001 0.000 0.249 188 T C 2.503 177.213 174.700 0.017 0.000 1.089 188 T CA 1.443 63.556 62.100 0.021 0.000 0.989 188 T CB 0.353 69.237 68.868 0.026 0.000 0.992 188 T HN 2.214 nan 8.240 nan 0.000 0.540 189 G N 1.855 110.663 108.800 0.014 0.000 5.452 189 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.310 189 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.310 189 G C 0.349 175.256 174.900 0.012 0.000 1.392 189 G CA 0.687 45.791 45.100 0.007 0.000 0.942 189 G HN 1.695 nan 8.290 nan 0.000 0.776 190 S N -0.453 115.256 115.700 0.014 0.000 2.651 190 S HA 1.009 5.479 4.470 -0.001 0.000 0.279 190 S C -0.455 174.156 174.600 0.018 0.000 1.148 190 S CA 0.515 58.727 58.200 0.019 0.000 0.837 190 S CB 1.941 65.147 63.200 0.010 0.000 1.138 190 S HN 2.497 nan 8.310 nan 0.000 0.478 191 A N 0.842 123.673 122.820 0.019 0.000 2.588 191 A HA 0.886 5.206 4.320 -0.001 0.000 0.290 191 A C -1.570 176.005 177.584 -0.015 0.000 1.136 191 A CA -0.928 51.109 52.037 0.000 0.000 0.681 191 A CB 1.449 20.453 19.000 0.006 0.000 1.282 191 A HN 0.815 nan 8.150 nan 0.000 0.421 192 K N 0.184 120.558 120.400 -0.043 0.000 2.427 192 K HA 0.697 5.017 4.320 -0.001 0.000 0.252 192 K C -1.661 174.876 176.600 -0.105 0.000 0.931 192 K CA -0.327 55.926 56.287 -0.056 0.000 0.793 192 K CB 2.195 34.680 32.500 -0.025 0.000 1.211 192 K HN 0.565 nan 8.250 nan 0.000 0.426 193 L N 3.847 124.984 121.223 -0.143 0.000 2.334 193 L HA 0.545 4.885 4.340 -0.001 0.000 0.276 193 L C -0.340 176.473 176.870 -0.094 0.000 1.014 193 L CA -1.010 53.714 54.840 -0.193 0.000 0.815 193 L CB 1.573 43.406 42.059 -0.377 0.000 1.268 193 L HN 0.451 nan 8.230 nan 0.000 0.428 194 I N 2.446 123.001 120.570 -0.025 0.000 2.342 194 I HA 0.421 4.590 4.170 -0.001 0.000 0.291 194 I C 0.200 176.270 176.117 -0.079 0.000 1.010 194 I CA -0.228 61.074 61.300 0.002 0.000 1.308 194 I CB 1.564 39.617 38.000 0.089 0.000 1.400 194 I HN 0.608 nan 8.210 nan 0.000 0.488 195 A N 6.863 129.650 122.820 -0.055 0.000 2.331 195 A HA 0.714 5.034 4.320 -0.001 0.000 0.320 195 A C -0.685 176.932 177.584 0.056 0.000 1.138 195 A CA -0.453 51.554 52.037 -0.049 0.000 0.790 195 A CB 1.389 20.355 19.000 -0.056 0.000 1.206 195 A HN 0.458 nan 8.150 nan 0.000 0.470 196 V N 4.190 124.195 119.914 0.151 0.000 2.325 196 V HA 0.260 4.379 4.120 -0.001 0.000 0.280 196 V C 0.059 176.346 176.094 0.322 0.000 1.016 196 V CA -0.820 61.628 62.300 0.248 0.000 0.818 196 V CB 1.092 33.123 31.823 0.346 0.000 1.019 196 V HN 0.937 nan 8.190 nan 0.000 0.434 197 N N 4.634 123.438 118.700 0.173 0.000 2.472 197 N HA 0.584 5.324 4.740 -0.001 0.000 0.277 197 N C -0.944 174.685 175.510 0.198 0.000 1.081 197 N CA -0.072 53.029 53.050 0.085 0.000 0.973 197 N CB 1.437 39.873 38.487 -0.085 0.000 1.105 197 N HN 0.606 nan 8.380 nan 0.000 0.470 198 F N 0.000 119.967 119.950 0.029 0.000 2.286 198 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 198 F CA 0.000 58.020 58.000 0.033 0.000 1.383 198 F CB 0.000 39.029 39.000 0.049 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574