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 1r2s_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSRKFFVGGN WKMNGRKKNL GELITTLNAA KVPADTEVVC APPTAYIDFA DATA SEQUENCE RQKLDPKIAV AAQNCYKVTN GAFTGEISPG MIKDCGATWV VLGHSERRHV DATA SEQUENCE FGESDELIGQ KVAHALSEGL GVIACIGEKL DEREAGITEK VVFEQTKVIA DATA SEQUENCE DNVKDWSKVV LAYEPVWAIG TGKTATPQQA QEVHEKLRGW LKSNVSDAVA DATA SEQUENCE QSTRIIYGGS VTGATCKELA SQPDVDGFLV GGASLKPEFV DIINAKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.322 177.300 0.036 0.000 1.155 2 P CA 0.000 63.118 63.100 0.030 0.000 0.800 2 P CB 0.000 31.718 31.700 0.030 0.000 0.726 3 S N 0.556 116.278 115.700 0.037 0.000 2.587 3 S HA 0.392 4.860 4.470 -0.004 0.000 0.260 3 S C 0.482 175.120 174.600 0.063 0.000 1.353 3 S CA -0.588 57.639 58.200 0.045 0.000 0.995 3 S CB 1.296 64.520 63.200 0.040 0.000 0.912 3 S HN 0.257 nan 8.310 nan 0.000 0.568 4 R N 0.627 121.171 120.500 0.074 0.000 2.347 4 R HA 0.239 4.576 4.340 -0.004 0.000 0.304 4 R C 0.007 176.383 176.300 0.127 0.000 1.072 4 R CA -0.424 55.733 56.100 0.095 0.000 0.980 4 R CB 0.375 30.730 30.300 0.091 0.000 0.986 4 R HN 0.602 nan 8.270 nan 0.000 0.448 5 K N 2.768 123.252 120.400 0.139 0.000 2.451 5 K HA -0.043 4.275 4.320 -0.004 0.000 0.280 5 K C -0.479 176.257 176.600 0.227 0.000 1.020 5 K CA -0.022 56.369 56.287 0.172 0.000 1.008 5 K CB 0.315 32.915 32.500 0.167 0.000 0.917 5 K HN 0.313 nan 8.250 nan 0.000 0.478 6 F N 5.217 125.204 119.950 0.062 0.000 2.578 6 F HA 0.128 4.652 4.527 -0.005 0.000 0.381 6 F C -0.583 175.273 175.800 0.093 0.000 1.069 6 F CA 0.024 58.053 58.000 0.048 0.000 1.231 6 F CB 0.137 39.137 39.000 0.000 0.000 1.086 6 F HN 0.403 nan 8.300 nan 0.000 0.564 7 F N 6.564 126.187 119.950 -0.545 0.000 2.449 7 F HA 0.598 5.123 4.527 -0.005 0.000 0.342 7 F C -1.424 174.069 175.800 -0.512 0.000 1.127 7 F CA -0.769 56.987 58.000 -0.406 0.000 0.975 7 F CB 1.049 39.880 39.000 -0.282 0.000 1.146 7 F HN 0.104 nan 8.300 nan 0.000 0.444 8 V N 5.622 125.141 119.914 -0.660 0.000 2.376 8 V HA 0.633 4.751 4.120 -0.004 0.000 0.287 8 V C 0.120 176.004 176.094 -0.350 0.000 1.015 8 V CA -0.666 61.423 62.300 -0.351 0.000 0.834 8 V CB 1.272 32.962 31.823 -0.222 0.000 1.001 8 V HN 0.931 nan 8.190 nan 0.000 0.428 9 G N 2.564 111.310 108.800 -0.089 0.000 2.415 9 G HA2 0.619 4.576 3.960 -0.004 0.000 0.327 9 G HA3 0.619 4.576 3.960 -0.004 0.000 0.327 9 G C -0.102 174.895 174.900 0.163 0.000 1.182 9 G CA -0.565 44.517 45.100 -0.030 0.000 0.924 9 G HN 0.962 nan 8.290 nan 0.000 0.470 10 G N 0.900 109.731 108.800 0.053 0.000 2.522 10 G HA2 0.369 4.326 3.960 -0.004 0.000 0.318 10 G HA3 0.369 4.326 3.960 -0.004 0.000 0.318 10 G C -0.483 174.319 174.900 -0.164 0.000 1.192 10 G CA -0.610 44.417 45.100 -0.121 0.000 0.988 10 G HN 0.526 nan 8.290 nan 0.000 0.480 11 N N 2.553 121.233 118.700 -0.033 0.000 2.469 11 N HA 0.108 4.845 4.740 -0.004 0.000 0.239 11 N C 0.679 176.258 175.510 0.115 0.000 1.053 11 N CA -1.075 51.952 53.050 -0.038 0.000 0.937 11 N CB 0.436 38.906 38.487 -0.028 0.000 1.163 11 N HN 0.507 nan 8.380 nan 0.000 0.509 12 W N 3.739 124.974 121.300 -0.109 0.000 2.611 12 W HA 0.076 4.733 4.660 -0.005 0.000 0.251 12 W C 1.117 177.599 176.519 -0.063 0.000 1.265 12 W CA -0.261 57.028 57.345 -0.094 0.000 1.295 12 W CB -0.697 28.718 29.460 -0.075 0.000 1.129 12 W HN 0.519 nan 8.180 nan 0.000 0.630 13 K N -1.247 119.226 120.400 0.123 0.000 1.987 13 K HA -0.335 3.982 4.320 -0.004 0.000 0.206 13 K C 0.431 177.086 176.600 0.091 0.000 1.587 13 K CA 1.400 57.717 56.287 0.049 0.000 0.589 13 K CB -1.526 30.989 32.500 0.026 0.000 0.682 13 K HN 0.032 nan 8.250 nan 0.000 0.876 14 M N 2.624 122.267 119.600 0.071 0.000 3.512 14 M HA 0.123 4.600 4.480 -0.004 0.000 0.231 14 M C -1.178 175.169 176.300 0.079 0.000 1.345 14 M CA 0.020 55.368 55.300 0.080 0.000 1.504 14 M CB -0.327 32.310 32.600 0.063 0.000 1.074 14 M HN 0.279 nan 8.290 nan 0.000 0.615 15 N N 1.416 120.175 118.700 0.099 0.000 2.264 15 N HA 0.738 5.476 4.740 -0.004 0.000 0.288 15 N C -0.795 174.735 175.510 0.033 0.000 1.094 15 N CA -0.152 52.926 53.050 0.046 0.000 0.817 15 N CB 2.309 40.795 38.487 -0.001 0.000 1.604 15 N HN 0.634 nan 8.380 nan 0.000 0.473 16 G N 1.136 109.923 108.800 -0.021 0.000 2.617 16 G HA2 -0.090 3.867 3.960 -0.004 0.000 0.686 16 G HA3 -0.090 3.867 3.960 -0.004 0.000 0.686 16 G C -1.327 173.506 174.900 -0.112 0.000 1.214 16 G CA -0.896 44.136 45.100 -0.113 0.000 0.796 16 G HN 0.436 nan 8.290 nan 0.000 0.654 17 R N 0.303 120.678 120.500 -0.208 0.000 2.939 17 R HA 0.550 4.888 4.340 -0.004 0.000 0.254 17 R C 1.437 177.453 176.300 -0.473 0.000 1.123 17 R CA -0.922 55.027 56.100 -0.251 0.000 1.020 17 R CB 0.806 31.045 30.300 -0.102 0.000 1.206 17 R HN 0.628 nan 8.270 nan 0.000 0.491 18 K N 0.992 121.083 120.400 -0.515 0.000 2.160 18 K HA -0.172 4.145 4.320 -0.004 0.000 0.206 18 K C 1.728 178.185 176.600 -0.239 0.000 1.047 18 K CA 1.615 57.520 56.287 -0.637 0.000 0.930 18 K CB 0.152 32.322 32.500 -0.551 0.000 0.720 18 K HN 0.285 nan 8.250 nan 0.000 0.450 19 K N 0.836 121.143 120.400 -0.156 0.000 1.980 19 K HA -0.122 4.195 4.320 -0.004 0.000 0.208 19 K C 1.734 178.293 176.600 -0.069 0.000 1.043 19 K CA 1.653 57.898 56.287 -0.070 0.000 0.938 19 K CB -0.082 32.382 32.500 -0.061 0.000 0.724 19 K HN 0.206 nan 8.250 nan 0.000 0.438 20 N N 1.182 119.815 118.700 -0.112 0.000 2.459 20 N HA -0.139 4.598 4.740 -0.004 0.000 0.181 20 N C 1.707 177.115 175.510 -0.170 0.000 1.046 20 N CA 0.957 53.931 53.050 -0.126 0.000 0.904 20 N CB -0.438 37.969 38.487 -0.133 0.000 0.964 20 N HN 0.252 nan 8.380 nan 0.000 0.444 21 L N -0.242 120.870 121.223 -0.184 0.000 2.179 21 L HA 0.150 4.488 4.340 -0.004 0.000 0.208 21 L C 2.504 179.370 176.870 -0.006 0.000 1.096 21 L CA 0.963 55.691 54.840 -0.187 0.000 0.779 21 L CB -0.625 41.330 42.059 -0.173 0.000 0.922 21 L HN 0.284 nan 8.230 nan 0.000 0.443 22 G N -0.195 108.665 108.800 0.100 0.000 2.422 22 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.218 22 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.218 22 G C 1.428 176.338 174.900 0.017 0.000 1.140 22 G CA 0.379 45.548 45.100 0.116 0.000 0.775 22 G HN 0.375 nan 8.290 nan 0.000 0.545 23 E N -0.458 119.730 120.200 -0.019 0.000 2.046 23 E HA -0.029 4.319 4.350 -0.004 0.000 0.190 23 E C 2.336 178.904 176.600 -0.053 0.000 0.982 23 E CA 0.492 56.871 56.400 -0.035 0.000 0.800 23 E CB -0.177 29.494 29.700 -0.048 0.000 0.756 23 E HN 0.297 nan 8.360 nan 0.000 0.449 24 L N 1.254 122.413 121.223 -0.108 0.000 2.079 24 L HA -0.181 4.156 4.340 -0.004 0.000 0.210 24 L C 1.962 178.801 176.870 -0.051 0.000 1.081 24 L CA 1.562 56.319 54.840 -0.139 0.000 0.752 24 L CB -0.224 41.634 42.059 -0.336 0.000 0.896 24 L HN 0.145 nan 8.230 nan 0.000 0.433 25 I N -1.366 119.193 120.570 -0.017 0.000 2.315 25 I HA -0.273 3.894 4.170 -0.004 0.000 0.248 25 I C 2.178 178.312 176.117 0.028 0.000 1.117 25 I CA 1.499 62.827 61.300 0.046 0.000 1.404 25 I CB -0.499 37.523 38.000 0.037 0.000 1.071 25 I HN 0.243 nan 8.210 nan 0.000 0.419 26 T N -0.069 114.489 114.554 0.007 0.000 2.788 26 T HA -0.167 4.181 4.350 -0.004 0.000 0.268 26 T C 1.900 176.609 174.700 0.016 0.000 1.044 26 T CA 1.946 64.051 62.100 0.007 0.000 1.139 26 T CB -0.236 68.632 68.868 0.000 0.000 0.867 26 T HN 0.358 nan 8.240 nan 0.000 0.454 27 T N 2.299 116.862 114.554 0.016 0.000 2.708 27 T HA 0.044 4.392 4.350 -0.004 0.000 0.266 27 T C 1.958 176.690 174.700 0.054 0.000 1.037 27 T CA 0.916 63.032 62.100 0.027 0.000 1.146 27 T CB -0.397 68.483 68.868 0.019 0.000 0.865 27 T HN 0.272 nan 8.240 nan 0.000 0.435 28 L N 1.059 122.330 121.223 0.080 0.000 2.046 28 L HA -0.087 4.250 4.340 -0.004 0.000 0.208 28 L C 2.521 179.438 176.870 0.077 0.000 1.077 28 L CA 0.928 55.837 54.840 0.115 0.000 0.747 28 L CB -0.682 41.482 42.059 0.175 0.000 0.896 28 L HN 0.161 nan 8.230 nan 0.000 0.432 29 N N 0.396 119.130 118.700 0.056 0.000 2.205 29 N HA -0.163 4.574 4.740 -0.004 0.000 0.186 29 N C 1.793 177.320 175.510 0.029 0.000 1.015 29 N CA 1.511 54.583 53.050 0.037 0.000 0.862 29 N CB -0.222 38.278 38.487 0.022 0.000 0.986 29 N HN 0.354 nan 8.380 nan 0.000 0.429 30 A N 0.323 123.160 122.820 0.029 0.000 1.970 30 A HA 0.342 4.660 4.320 -0.004 0.000 0.216 30 A C 1.156 178.753 177.584 0.023 0.000 1.170 30 A CA 0.624 52.674 52.037 0.022 0.000 0.645 30 A CB -0.590 18.422 19.000 0.018 0.000 0.816 30 A HN 0.282 nan 8.150 nan 0.000 0.447 31 A N 0.505 123.344 122.820 0.031 0.000 2.511 31 A HA 0.343 4.661 4.320 -0.004 0.000 0.242 31 A C 0.513 178.110 177.584 0.020 0.000 1.069 31 A CA -0.076 51.977 52.037 0.027 0.000 0.763 31 A CB 0.019 19.041 19.000 0.037 0.000 1.001 31 A HN 0.357 nan 8.150 nan 0.000 0.498 32 K N 2.708 123.115 120.400 0.013 0.000 2.258 32 K HA 0.396 4.714 4.320 -0.004 0.000 0.284 32 K C -1.138 175.466 176.600 0.007 0.000 1.051 32 K CA -0.242 56.051 56.287 0.010 0.000 0.923 32 K CB 0.721 33.225 32.500 0.007 0.000 1.046 32 K HN 0.423 nan 8.250 nan 0.000 0.474 33 V N 7.469 127.389 119.914 0.010 0.000 2.364 33 V HA 0.179 4.296 4.120 -0.004 0.000 0.272 33 V C -1.930 174.171 176.094 0.012 0.000 1.036 33 V CA -1.781 60.524 62.300 0.008 0.000 0.880 33 V CB 0.872 32.701 31.823 0.011 0.000 0.991 33 V HN 0.803 nan 8.190 nan 0.000 0.460 34 P HA 0.044 nan 4.420 nan 0.000 0.266 34 P C 0.854 178.169 177.300 0.024 0.000 1.186 34 P CA 0.217 63.325 63.100 0.013 0.000 0.767 34 P CB 0.655 32.361 31.700 0.009 0.000 0.820 35 A N 2.457 125.290 122.820 0.021 0.000 1.873 35 A HA -0.188 4.129 4.320 -0.004 0.000 0.218 35 A C 1.093 178.702 177.584 0.043 0.000 1.193 35 A CA 1.814 53.868 52.037 0.028 0.000 0.629 35 A CB -0.894 18.119 19.000 0.021 0.000 0.826 35 A HN 0.543 nan 8.150 nan 0.000 0.447 36 D N 0.348 120.776 120.400 0.048 0.000 3.072 36 D HA 0.273 4.910 4.640 -0.004 0.000 0.250 36 D C -0.742 175.629 176.300 0.118 0.000 1.304 36 D CA 0.360 54.404 54.000 0.074 0.000 0.861 36 D CB 0.076 40.914 40.800 0.063 0.000 1.062 36 D HN 0.211 nan 8.370 nan 0.000 0.481 37 T N -0.101 114.516 114.554 0.105 0.000 2.928 37 T HA 0.288 4.636 4.350 -0.004 0.000 0.296 37 T C -0.329 174.399 174.700 0.047 0.000 1.000 37 T CA -0.726 61.450 62.100 0.127 0.000 0.989 37 T CB 2.485 71.440 68.868 0.145 0.000 1.005 37 T HN -0.049 nan 8.240 nan 0.000 0.442 38 E N 2.467 122.663 120.200 -0.006 0.000 2.109 38 E HA 0.525 4.873 4.350 -0.004 0.000 0.278 38 E C -1.093 175.297 176.600 -0.350 0.000 0.954 38 E CA -0.570 55.768 56.400 -0.104 0.000 0.779 38 E CB 0.787 30.489 29.700 0.004 0.000 1.093 38 E HN 0.324 nan 8.360 nan 0.000 0.401 39 V N 5.216 124.981 119.914 -0.248 0.000 2.417 39 V HA 0.391 4.509 4.120 -0.004 0.000 0.291 39 V C -0.458 175.478 176.094 -0.264 0.000 1.024 39 V CA -0.691 61.457 62.300 -0.254 0.000 0.861 39 V CB 1.647 33.420 31.823 -0.083 0.000 0.985 39 V HN 0.459 nan 8.190 nan 0.000 0.436 40 V N 3.809 123.514 119.914 -0.349 0.000 2.638 40 V HA 0.474 4.591 4.120 -0.004 0.000 0.306 40 V C -0.407 175.565 176.094 -0.204 0.000 1.052 40 V CA -0.492 61.621 62.300 -0.311 0.000 0.885 40 V CB 2.026 33.519 31.823 -0.550 0.000 0.999 40 V HN 0.950 nan 8.190 nan 0.000 0.424 41 C N 3.507 122.663 119.300 -0.241 0.000 2.411 41 C HA 0.871 5.328 4.460 -0.004 0.000 0.330 41 C C 0.560 175.197 174.990 -0.589 0.000 1.224 41 C CA -0.583 58.150 59.018 -0.476 0.000 1.770 41 C CB 1.075 28.485 27.740 -0.550 0.000 2.297 41 C HN 1.002 nan 8.230 nan 0.000 0.507 42 A N 5.185 127.545 122.820 -0.768 0.000 2.536 42 A HA 0.677 4.995 4.320 -0.004 0.000 0.329 42 A C -2.657 174.565 177.584 -0.602 0.000 1.321 42 A CA -1.065 50.659 52.037 -0.521 0.000 0.804 42 A CB 0.217 19.059 19.000 -0.264 0.000 1.126 42 A HN 0.680 nan 8.150 nan 0.000 0.480 43 P HA 0.363 nan 4.420 nan 0.000 0.276 43 P C -2.798 174.566 177.300 0.106 0.000 1.244 43 P CA -1.547 61.491 63.100 -0.104 0.000 0.801 43 P CB 0.054 31.757 31.700 0.006 0.000 1.006 44 P HA -0.015 nan 4.420 nan 0.000 0.269 44 P C 1.138 178.499 177.300 0.102 0.000 1.211 44 P CA 0.496 63.705 63.100 0.181 0.000 0.781 44 P CB -0.243 31.623 31.700 0.276 0.000 0.877 45 T N 1.187 115.744 114.554 0.006 0.000 2.746 45 T HA -0.181 4.166 4.350 -0.004 0.000 0.267 45 T C 1.788 176.446 174.700 -0.071 0.000 1.039 45 T CA 1.895 63.979 62.100 -0.027 0.000 1.142 45 T CB -0.712 68.127 68.868 -0.047 0.000 0.866 45 T HN 0.483 nan 8.240 nan 0.000 0.444 46 A N 0.454 123.157 122.820 -0.195 0.000 2.032 46 A HA -0.118 4.199 4.320 -0.004 0.000 0.221 46 A C 1.447 178.814 177.584 -0.361 0.000 1.165 46 A CA 1.413 53.227 52.037 -0.372 0.000 0.645 46 A CB -0.713 17.899 19.000 -0.647 0.000 0.807 46 A HN 0.666 nan 8.150 nan 0.000 0.453 47 Y N -1.511 118.832 120.300 0.071 0.000 2.531 47 Y HA 0.354 4.902 4.550 -0.005 0.000 0.249 47 Y C 1.555 177.568 175.900 0.189 0.000 1.168 47 Y CA -1.018 57.174 58.100 0.154 0.000 1.226 47 Y CB -0.402 38.180 38.460 0.203 0.000 1.177 47 Y HN 0.175 nan 8.280 nan 0.000 0.527 48 I N 0.119 120.810 120.570 0.202 0.000 2.118 48 I HA -0.359 3.808 4.170 -0.004 0.000 0.241 48 I C 2.353 178.552 176.117 0.137 0.000 1.070 48 I CA 1.858 63.233 61.300 0.125 0.000 1.327 48 I CB -0.122 37.914 38.000 0.059 0.000 1.034 48 I HN 0.176 nan 8.210 nan 0.000 0.405 49 D N 0.567 121.054 120.400 0.144 0.000 2.103 49 D HA -0.272 4.365 4.640 -0.004 0.000 0.190 49 D C 2.048 178.454 176.300 0.177 0.000 0.997 49 D CA 1.509 55.590 54.000 0.134 0.000 0.833 49 D CB -0.324 40.551 40.800 0.124 0.000 0.961 49 D HN 0.287 nan 8.370 nan 0.000 0.447 50 F N 1.115 121.135 119.950 0.116 0.000 2.120 50 F HA -0.253 4.271 4.527 -0.005 0.000 0.300 50 F C 2.090 177.956 175.800 0.109 0.000 1.095 50 F CA 2.257 60.333 58.000 0.127 0.000 1.249 50 F CB -0.485 38.639 39.000 0.205 0.000 0.995 50 F HN 0.009 nan 8.300 nan 0.000 0.480 51 A N 0.281 123.172 122.820 0.118 0.000 1.877 51 A HA -0.195 4.122 4.320 -0.004 0.000 0.216 51 A C 2.197 179.740 177.584 -0.068 0.000 1.186 51 A CA 1.764 53.804 52.037 0.005 0.000 0.620 51 A CB -0.795 18.277 19.000 0.121 0.000 0.822 51 A HN 0.416 nan 8.150 nan 0.000 0.443 52 R N -0.114 120.374 120.500 -0.021 0.000 2.096 52 R HA -0.097 4.240 4.340 -0.004 0.000 0.235 52 R C 2.167 178.438 176.300 -0.048 0.000 1.127 52 R CA 1.988 58.074 56.100 -0.023 0.000 0.968 52 R CB -0.566 29.738 30.300 0.006 0.000 0.861 52 R HN 0.677 nan 8.270 nan 0.000 0.440 53 Q N -0.489 119.266 119.800 -0.075 0.000 2.167 53 Q HA -0.055 4.283 4.340 -0.004 0.000 0.202 53 Q C 1.409 177.336 176.000 -0.123 0.000 0.970 53 Q CA 1.367 57.121 55.803 -0.082 0.000 0.855 53 Q CB 0.209 28.907 28.738 -0.066 0.000 0.911 53 Q HN 0.179 nan 8.270 nan 0.000 0.438 54 K N -0.275 119.998 120.400 -0.213 0.000 2.323 54 K HA 0.130 4.448 4.320 -0.004 0.000 0.197 54 K C 0.344 176.880 176.600 -0.107 0.000 1.043 54 K CA 0.153 56.319 56.287 -0.203 0.000 0.997 54 K CB 0.447 32.728 32.500 -0.365 0.000 0.807 54 K HN 0.178 nan 8.250 nan 0.000 0.497 55 L N 2.413 123.589 121.223 -0.078 0.000 2.349 55 L HA 0.074 4.411 4.340 -0.004 0.000 0.275 55 L C 0.092 176.956 176.870 -0.010 0.000 1.115 55 L CA -0.388 54.440 54.840 -0.020 0.000 0.820 55 L CB 0.596 42.655 42.059 0.001 0.000 1.135 55 L HN 0.013 nan 8.230 nan 0.000 0.445 56 D N 4.382 124.785 120.400 0.005 0.000 2.525 56 D HA -0.018 4.619 4.640 -0.004 0.000 0.235 56 D C -1.503 174.806 176.300 0.016 0.000 1.137 56 D CA -0.561 53.446 54.000 0.010 0.000 0.868 56 D CB 1.024 41.836 40.800 0.018 0.000 1.180 56 D HN 0.268 nan 8.370 nan 0.000 0.465 57 P HA -0.182 nan 4.420 nan 0.000 0.222 57 P C 0.724 178.042 177.300 0.030 0.000 1.142 57 P CA 1.270 64.383 63.100 0.021 0.000 0.788 57 P CB 0.005 31.716 31.700 0.018 0.000 0.767 58 K N -0.735 119.682 120.400 0.029 0.000 2.283 58 K HA -0.037 4.281 4.320 -0.004 0.000 0.202 58 K C 0.578 177.199 176.600 0.034 0.000 1.048 58 K CA 0.880 57.186 56.287 0.032 0.000 0.948 58 K CB -0.382 32.134 32.500 0.028 0.000 0.742 58 K HN 0.152 nan 8.250 nan 0.000 0.458 59 I N 1.726 122.315 120.570 0.033 0.000 2.377 59 I HA 0.274 4.441 4.170 -0.004 0.000 0.293 59 I C -0.186 175.949 176.117 0.030 0.000 0.987 59 I CA -1.134 60.181 61.300 0.026 0.000 1.185 59 I CB 1.805 39.828 38.000 0.039 0.000 1.341 59 I HN 0.110 nan 8.210 nan 0.000 0.455 60 A N 6.248 129.087 122.820 0.032 0.000 2.302 60 A HA 0.697 5.014 4.320 -0.004 0.000 0.285 60 A C -0.359 177.240 177.584 0.025 0.000 1.105 60 A CA -0.389 51.702 52.037 0.089 0.000 0.816 60 A CB 0.782 19.927 19.000 0.242 0.000 1.067 60 A HN 0.472 nan 8.150 nan 0.000 0.489 61 V N 0.781 120.730 119.914 0.058 0.000 2.483 61 V HA 0.699 4.817 4.120 -0.004 0.000 0.295 61 V C 0.494 176.627 176.094 0.066 0.000 1.035 61 V CA -0.093 62.199 62.300 -0.014 0.000 0.896 61 V CB 1.265 33.072 31.823 -0.027 0.000 0.986 61 V HN 1.226 nan 8.190 nan 0.000 0.447 62 A N 3.094 125.910 122.820 -0.007 0.000 2.380 62 A HA 0.959 5.277 4.320 -0.004 0.000 0.315 62 A C -0.078 177.503 177.584 -0.006 0.000 1.101 62 A CA -0.358 51.720 52.037 0.067 0.000 0.771 62 A CB 1.601 20.648 19.000 0.078 0.000 1.287 62 A HN 1.291 nan 8.150 nan 0.000 0.436 63 A N 0.198 123.036 122.820 0.030 0.000 2.286 63 A HA 0.521 4.838 4.320 -0.004 0.000 0.286 63 A C 0.518 178.097 177.584 -0.007 0.000 1.097 63 A CA -0.325 51.713 52.037 0.003 0.000 0.821 63 A CB 0.302 19.311 19.000 0.015 0.000 1.076 63 A HN 0.874 nan 8.150 nan 0.000 0.490 64 Q N -0.230 119.553 119.800 -0.029 0.000 2.425 64 Q HA 0.075 4.413 4.340 -0.004 0.000 0.204 64 Q C -0.250 175.732 176.000 -0.030 0.000 0.933 64 Q CA 0.393 56.169 55.803 -0.046 0.000 0.939 64 Q CB 0.168 28.865 28.738 -0.069 0.000 1.044 64 Q HN 0.692 nan 8.270 nan 0.000 0.513 65 N N -1.022 117.670 118.700 -0.012 0.000 4.046 65 N HA 0.202 4.939 4.740 -0.004 0.000 0.217 65 N C -1.987 173.529 175.510 0.009 0.000 1.317 65 N CA -0.472 52.575 53.050 -0.004 0.000 0.871 65 N CB 1.049 39.519 38.487 -0.028 0.000 1.461 65 N HN 0.121 nan 8.380 nan 0.000 0.489 66 C N -0.895 118.420 119.300 0.025 0.000 3.295 66 C HA 0.712 5.169 4.460 -0.004 0.000 0.341 66 C C -0.870 174.172 174.990 0.088 0.000 1.418 66 C CA -0.971 58.077 59.018 0.049 0.000 1.240 66 C CB 0.247 28.016 27.740 0.049 0.000 1.562 66 C HN 0.694 nan 8.230 nan 0.000 0.457 67 Y N 1.662 121.912 120.300 -0.083 0.000 2.453 67 Y HA 0.606 5.153 4.550 -0.005 0.000 0.344 67 Y C 1.562 177.362 175.900 -0.168 0.000 1.323 67 Y CA -0.130 57.873 58.100 -0.162 0.000 1.526 67 Y CB 1.004 39.311 38.460 -0.255 0.000 1.603 67 Y HN 0.851 nan 8.280 nan 0.000 0.563 68 K N 0.245 120.115 120.400 -0.884 0.000 2.413 68 K HA 0.431 4.748 4.320 -0.004 0.000 0.204 68 K C -1.046 174.989 176.600 -0.940 0.000 1.041 68 K CA 0.206 56.038 56.287 -0.758 0.000 1.082 68 K CB 0.083 32.117 32.500 -0.776 0.000 0.871 68 K HN 0.259 nan 8.250 nan 0.000 0.535 69 V N -3.456 115.966 119.914 -0.819 0.000 3.160 69 V HA 0.372 4.489 4.120 -0.004 0.000 0.310 69 V C 0.804 176.689 176.094 -0.349 0.000 1.181 69 V CA -0.725 61.163 62.300 -0.688 0.000 1.047 69 V CB 1.571 33.237 31.823 -0.263 0.000 1.068 69 V HN 0.036 nan 8.190 nan 0.000 0.441 70 T N 0.860 115.362 114.554 -0.087 0.000 3.014 70 T HA 0.234 4.581 4.350 -0.004 0.000 0.263 70 T C 0.605 175.363 174.700 0.096 0.000 1.078 70 T CA 1.026 63.202 62.100 0.126 0.000 1.135 70 T CB -0.618 68.358 68.868 0.180 0.000 0.895 70 T HN 0.790 nan 8.240 nan 0.000 0.480 71 N N -0.938 117.818 118.700 0.092 0.000 2.823 71 N HA 0.590 5.328 4.740 -0.004 0.000 0.251 71 N C -0.519 175.098 175.510 0.178 0.000 1.392 71 N CA 0.088 53.206 53.050 0.113 0.000 0.864 71 N CB 1.843 40.377 38.487 0.079 0.000 1.481 71 N HN 0.418 nan 8.380 nan 0.000 0.508 72 G N -0.696 108.220 108.800 0.192 0.000 2.356 72 G HA2 0.417 4.374 3.960 -0.004 0.000 0.288 72 G HA3 0.417 4.374 3.960 -0.004 0.000 0.288 72 G C -1.660 173.276 174.900 0.059 0.000 1.302 72 G CA -0.128 45.089 45.100 0.196 0.000 0.887 72 G HN 0.593 nan 8.290 nan 0.000 0.521 73 A N -0.010 122.630 122.820 -0.301 0.000 3.091 73 A HA 0.685 5.002 4.320 -0.004 0.000 0.264 73 A C -0.690 176.356 177.584 -0.896 0.000 1.673 73 A CA -0.107 51.638 52.037 -0.487 0.000 1.362 73 A CB -1.183 17.559 19.000 -0.430 0.000 1.137 73 A HN 0.880 nan 8.150 nan 0.000 0.617 74 F N 0.867 120.748 119.950 -0.116 0.000 2.686 74 F HA 0.214 4.738 4.527 -0.004 0.000 0.365 74 F C 0.965 176.659 175.800 -0.178 0.000 1.196 74 F CA -0.581 57.293 58.000 -0.210 0.000 1.198 74 F CB 1.126 39.884 39.000 -0.403 0.000 1.454 74 F HN 0.304 nan 8.300 nan 0.000 0.539 75 T N -1.030 113.494 114.554 -0.050 0.000 2.888 75 T HA 0.443 4.790 4.350 -0.004 0.000 0.301 75 T C 1.169 175.839 174.700 -0.049 0.000 1.001 75 T CA 0.691 62.764 62.100 -0.046 0.000 1.147 75 T CB 1.195 70.028 68.868 -0.058 0.000 0.931 75 T HN 1.209 nan 8.240 nan 0.000 0.541 76 G N 2.525 111.297 108.800 -0.047 0.000 2.175 76 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.244 76 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.244 76 G C -0.078 174.779 174.900 -0.072 0.000 0.982 76 G CA 0.065 45.128 45.100 -0.061 0.000 0.641 76 G HN 0.826 nan 8.290 nan 0.000 0.527 77 E N -0.061 120.101 120.200 -0.063 0.000 2.243 77 E HA 0.771 5.119 4.350 -0.004 0.000 0.260 77 E C 0.572 177.160 176.600 -0.019 0.000 0.985 77 E CA -0.370 55.987 56.400 -0.072 0.000 0.858 77 E CB 1.997 31.596 29.700 -0.169 0.000 1.210 77 E HN 0.861 nan 8.360 nan 0.000 0.411 78 I N -2.448 118.124 120.570 0.004 0.000 2.769 78 I HA 0.542 4.709 4.170 -0.004 0.000 0.298 78 I C -0.251 175.902 176.117 0.059 0.000 1.128 78 I CA -0.849 60.467 61.300 0.027 0.000 1.031 78 I CB 2.270 40.277 38.000 0.010 0.000 1.235 78 I HN 0.373 nan 8.210 nan 0.000 0.423 79 S N 2.780 118.521 115.700 0.068 0.000 2.651 79 S HA 0.632 5.100 4.470 -0.004 0.000 0.291 79 S C -2.157 172.491 174.600 0.080 0.000 1.141 79 S CA -1.377 56.881 58.200 0.097 0.000 1.027 79 S CB 1.610 64.879 63.200 0.116 0.000 1.043 79 S HN 0.590 nan 8.310 nan 0.000 0.530 80 P HA 0.004 nan 4.420 nan 0.000 0.216 80 P C 1.696 178.996 177.300 -0.000 0.000 1.150 80 P CA 1.663 64.775 63.100 0.020 0.000 0.837 80 P CB -0.423 31.251 31.700 -0.043 0.000 0.786 81 G N -0.689 108.123 108.800 0.020 0.000 2.450 81 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.220 81 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.220 81 G C 1.413 176.321 174.900 0.013 0.000 1.130 81 G CA 0.878 45.983 45.100 0.009 0.000 0.760 81 G HN 0.231 nan 8.290 nan 0.000 0.557 82 M N -0.292 119.324 119.600 0.026 0.000 2.200 82 M HA 0.135 4.613 4.480 -0.004 0.000 0.265 82 M C 2.534 178.843 176.300 0.015 0.000 1.066 82 M CA 0.905 56.218 55.300 0.021 0.000 1.127 82 M CB -0.327 32.289 32.600 0.027 0.000 1.379 82 M HN 0.179 nan 8.290 nan 0.000 0.420 83 I N 0.223 120.801 120.570 0.013 0.000 2.142 83 I HA -0.282 3.885 4.170 -0.004 0.000 0.240 83 I C 2.663 178.781 176.117 0.002 0.000 1.078 83 I CA 1.285 62.591 61.300 0.010 0.000 1.343 83 I CB -0.492 37.514 38.000 0.010 0.000 1.046 83 I HN 0.243 nan 8.210 nan 0.000 0.405 84 K N 0.474 120.867 120.400 -0.012 0.000 2.044 84 K HA -0.292 4.025 4.320 -0.004 0.000 0.210 84 K C 1.810 178.404 176.600 -0.010 0.000 1.049 84 K CA 2.241 58.515 56.287 -0.022 0.000 0.927 84 K CB -0.410 32.068 32.500 -0.037 0.000 0.713 84 K HN 0.245 nan 8.250 nan 0.000 0.443 85 D N 0.045 120.444 120.400 -0.002 0.000 2.182 85 D HA -0.144 4.494 4.640 -0.004 0.000 0.201 85 D C 1.322 177.628 176.300 0.010 0.000 0.986 85 D CA 0.932 54.934 54.000 0.004 0.000 0.847 85 D CB 0.004 40.809 40.800 0.008 0.000 0.942 85 D HN 0.196 nan 8.370 nan 0.000 0.467 86 C N -0.876 118.433 119.300 0.014 0.000 2.626 86 C HA 0.511 4.968 4.460 -0.004 0.000 0.266 86 C C 1.763 176.764 174.990 0.020 0.000 1.317 86 C CA 0.367 59.398 59.018 0.022 0.000 1.716 86 C CB -0.790 26.968 27.740 0.030 0.000 1.819 86 C HN 0.600 nan 8.230 nan 0.000 0.578 87 G N 0.467 109.274 108.800 0.012 0.000 2.141 87 G HA2 -0.008 3.950 3.960 -0.004 0.000 0.242 87 G HA3 -0.008 3.950 3.960 -0.004 0.000 0.242 87 G C 0.060 174.970 174.900 0.017 0.000 0.982 87 G CA 0.170 45.276 45.100 0.011 0.000 0.662 87 G HN 0.869 nan 8.290 nan 0.000 0.527 88 A N -0.331 122.500 122.820 0.019 0.000 2.302 88 A HA 0.853 5.171 4.320 -0.004 0.000 0.285 88 A C 1.299 178.894 177.584 0.019 0.000 1.105 88 A CA 1.008 53.067 52.037 0.036 0.000 0.816 88 A CB 0.777 19.800 19.000 0.039 0.000 1.067 88 A HN 1.421 nan 8.150 nan 0.000 0.489 89 T N -3.293 111.291 114.554 0.049 0.000 3.016 89 T HA 0.275 4.623 4.350 -0.004 0.000 0.271 89 T C -0.267 174.284 174.700 -0.249 0.000 0.968 89 T CA -0.099 61.944 62.100 -0.094 0.000 0.891 89 T CB -0.179 68.620 68.868 -0.114 0.000 1.149 89 T HN 0.554 nan 8.240 nan 0.000 0.524 90 W N 0.344 121.644 121.300 0.001 0.000 2.882 90 W HA 0.776 5.433 4.660 -0.004 0.000 0.345 90 W C -1.143 175.371 176.519 -0.008 0.000 1.125 90 W CA -1.035 56.317 57.345 0.011 0.000 1.167 90 W CB 1.940 31.433 29.460 0.054 0.000 1.431 90 W HN -0.031 nan 8.180 nan 0.000 0.543 91 V N 2.207 122.278 119.914 0.263 0.000 2.888 91 V HA 0.628 4.745 4.120 -0.004 0.000 0.309 91 V C -1.507 174.676 176.094 0.149 0.000 1.114 91 V CA -1.026 61.361 62.300 0.145 0.000 0.940 91 V CB 2.133 33.996 31.823 0.067 0.000 1.021 91 V HN 0.297 nan 8.190 nan 0.000 0.426 92 V N 7.714 127.684 119.914 0.093 0.000 2.385 92 V HA 0.478 4.595 4.120 -0.004 0.000 0.269 92 V C -0.042 176.090 176.094 0.063 0.000 1.043 92 V CA -0.196 62.152 62.300 0.080 0.000 0.906 92 V CB 0.995 32.849 31.823 0.052 0.000 0.995 92 V HN 0.658 nan 8.190 nan 0.000 0.467 93 L N 3.656 124.916 121.223 0.062 0.000 2.362 93 L HA 0.742 5.080 4.340 -0.004 0.000 0.271 93 L C 1.093 177.989 176.870 0.044 0.000 1.002 93 L CA -0.427 54.437 54.840 0.041 0.000 0.818 93 L CB 1.845 43.913 42.059 0.016 0.000 1.298 93 L HN 0.808 nan 8.230 nan 0.000 0.420 94 G N 0.308 109.130 108.800 0.038 0.000 2.160 94 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.251 94 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.251 94 G C 0.362 175.276 174.900 0.024 0.000 1.008 94 G CA 0.115 45.226 45.100 0.018 0.000 0.724 94 G HN 0.811 nan 8.290 nan 0.000 0.514 95 H N 1.022 120.077 119.070 -0.025 0.000 3.016 95 H HA 0.167 4.721 4.556 -0.003 0.000 0.345 95 H C 2.153 177.444 175.328 -0.061 0.000 1.066 95 H CA 1.233 57.264 56.048 -0.027 0.000 1.390 95 H CB 0.810 30.571 29.762 -0.002 0.000 1.344 95 H HN 0.410 nan 8.280 nan 0.000 0.605 96 S N 3.043 118.417 115.700 -0.543 0.000 2.387 96 S HA -0.222 4.245 4.470 -0.004 0.000 0.230 96 S C 1.656 176.199 174.600 -0.093 0.000 1.035 96 S CA 1.649 59.661 58.200 -0.313 0.000 1.014 96 S CB -0.184 62.882 63.200 -0.223 0.000 0.836 96 S HN 0.752 nan 8.310 nan 0.000 0.466 97 E N 0.982 121.305 120.200 0.207 0.000 2.110 97 E HA -0.052 4.296 4.350 -0.004 0.000 0.193 97 E C 2.541 179.300 176.600 0.264 0.000 0.988 97 E CA 0.970 57.532 56.400 0.269 0.000 0.804 97 E CB -0.019 29.906 29.700 0.374 0.000 0.745 97 E HN 0.446 nan 8.360 nan 0.000 0.458 98 R N 0.381 121.040 120.500 0.265 0.000 2.090 98 R HA -0.002 4.336 4.340 -0.004 0.000 0.228 98 R C 2.217 178.583 176.300 0.109 0.000 1.110 98 R CA 0.813 57.065 56.100 0.254 0.000 0.973 98 R CB -0.326 30.062 30.300 0.146 0.000 0.869 98 R HN 0.149 nan 8.270 nan 0.000 0.440 99 R N -0.193 120.252 120.500 -0.092 0.000 2.066 99 R HA -0.067 4.270 4.340 -0.004 0.000 0.232 99 R C 1.959 178.118 176.300 -0.235 0.000 1.131 99 R CA 1.283 57.212 56.100 -0.286 0.000 0.955 99 R CB -0.113 29.777 30.300 -0.684 0.000 0.851 99 R HN 0.386 nan 8.270 nan 0.000 0.432 100 H N -1.379 117.709 119.070 0.029 0.000 2.557 100 H HA 0.147 4.702 4.556 -0.002 0.000 0.281 100 H C 2.119 177.409 175.328 -0.065 0.000 0.990 100 H CA 0.545 56.586 56.048 -0.011 0.000 1.278 100 H CB 0.104 29.854 29.762 -0.019 0.000 1.451 100 H HN -0.037 nan 8.280 nan 0.000 0.516 101 V N 0.467 120.355 119.914 -0.043 0.000 2.331 101 V HA -0.119 3.999 4.120 -0.004 0.000 0.242 101 V C 1.507 177.317 176.094 -0.473 0.000 1.034 101 V CA 1.425 63.530 62.300 -0.325 0.000 1.027 101 V CB -0.429 31.075 31.823 -0.532 0.000 0.667 101 V HN 0.140 nan 8.190 nan 0.000 0.457 102 F N 0.648 120.618 119.950 0.034 0.000 2.727 102 F HA 0.480 5.005 4.527 -0.003 0.000 0.302 102 F C 1.723 177.538 175.800 0.024 0.000 1.097 102 F CA 0.392 58.408 58.000 0.026 0.000 1.330 102 F CB -0.543 38.469 39.000 0.021 0.000 1.084 102 F HN 0.242 nan 8.300 nan 0.000 0.578 103 G N 1.502 110.375 108.800 0.122 0.000 2.338 103 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.296 103 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.296 103 G C -0.042 174.911 174.900 0.088 0.000 1.040 103 G CA -0.153 45.001 45.100 0.089 0.000 1.004 103 G HN 0.438 nan 8.290 nan 0.000 0.509 104 E N 0.658 120.908 120.200 0.082 0.000 2.290 104 E HA 0.367 4.715 4.350 -0.004 0.000 0.277 104 E C 1.071 177.689 176.600 0.030 0.000 1.035 104 E CA 0.361 56.797 56.400 0.060 0.000 0.873 104 E CB 0.768 30.501 29.700 0.055 0.000 1.029 104 E HN 0.567 nan 8.360 nan 0.000 0.419 105 S N 2.609 118.328 115.700 0.031 0.000 2.632 105 S HA 0.074 4.542 4.470 -0.004 0.000 0.267 105 S C 0.764 175.370 174.600 0.010 0.000 1.276 105 S CA -0.762 57.452 58.200 0.024 0.000 0.998 105 S CB 1.264 64.481 63.200 0.028 0.000 0.953 105 S HN 0.429 nan 8.310 nan 0.000 0.547 106 D N 0.932 121.339 120.400 0.012 0.000 2.116 106 D HA -0.176 4.461 4.640 -0.004 0.000 0.193 106 D C 1.728 178.027 176.300 -0.003 0.000 0.998 106 D CA 1.747 55.750 54.000 0.005 0.000 0.836 106 D CB -0.319 40.490 40.800 0.015 0.000 0.951 106 D HN 0.871 nan 8.370 nan 0.000 0.449 107 E N 0.190 120.391 120.200 0.001 0.000 2.065 107 E HA -0.225 4.122 4.350 -0.004 0.000 0.201 107 E C 2.258 178.841 176.600 -0.028 0.000 1.016 107 E CA 0.830 57.225 56.400 -0.008 0.000 0.818 107 E CB -0.130 29.570 29.700 -0.001 0.000 0.749 107 E HN 0.067 nan 8.360 nan 0.000 0.453 108 L N 0.859 122.066 121.223 -0.026 0.000 2.017 108 L HA -0.167 4.170 4.340 -0.004 0.000 0.208 108 L C 2.189 179.022 176.870 -0.063 0.000 1.073 108 L CA 1.555 56.365 54.840 -0.051 0.000 0.745 108 L CB -0.387 41.661 42.059 -0.018 0.000 0.894 108 L HN 0.225 nan 8.230 nan 0.000 0.432 109 I N -0.525 120.023 120.570 -0.036 0.000 2.226 109 I HA -0.231 3.936 4.170 -0.004 0.000 0.245 109 I C 2.478 178.565 176.117 -0.049 0.000 1.100 109 I CA 1.437 62.715 61.300 -0.037 0.000 1.374 109 I CB -1.036 36.950 38.000 -0.022 0.000 1.057 109 I HN 0.403 nan 8.210 nan 0.000 0.413 110 G N -0.231 108.543 108.800 -0.045 0.000 2.440 110 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.218 110 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.218 110 G C 1.577 176.438 174.900 -0.065 0.000 1.154 110 G CA 0.534 45.605 45.100 -0.048 0.000 0.767 110 G HN 0.407 nan 8.290 nan 0.000 0.552 111 Q N 0.049 119.801 119.800 -0.081 0.000 2.124 111 Q HA -0.052 4.285 4.340 -0.004 0.000 0.202 111 Q C 2.606 178.535 176.000 -0.118 0.000 0.977 111 Q CA 1.252 56.990 55.803 -0.108 0.000 0.850 111 Q CB -0.122 28.526 28.738 -0.151 0.000 0.901 111 Q HN 0.428 nan 8.270 nan 0.000 0.429 112 K N 0.001 120.325 120.400 -0.127 0.000 2.057 112 K HA -0.118 4.199 4.320 -0.004 0.000 0.207 112 K C 2.083 178.652 176.600 -0.052 0.000 1.049 112 K CA 1.223 57.449 56.287 -0.101 0.000 0.931 112 K CB -0.075 32.371 32.500 -0.090 0.000 0.714 112 K HN 0.009 nan 8.250 nan 0.000 0.440 113 V N 1.354 121.229 119.914 -0.064 0.000 2.295 113 V HA -0.270 3.847 4.120 -0.004 0.000 0.246 113 V C 2.339 178.379 176.094 -0.091 0.000 1.049 113 V CA 2.101 64.353 62.300 -0.079 0.000 1.024 113 V CB -0.652 31.113 31.823 -0.097 0.000 0.648 113 V HN 0.377 nan 8.190 nan 0.000 0.447 114 A N -1.138 121.636 122.820 -0.077 0.000 1.902 114 A HA -0.288 4.030 4.320 -0.004 0.000 0.217 114 A C 2.261 179.814 177.584 -0.051 0.000 1.181 114 A CA 2.024 54.018 52.037 -0.072 0.000 0.623 114 A CB -0.879 18.089 19.000 -0.053 0.000 0.818 114 A HN 0.713 nan 8.150 nan 0.000 0.443 115 H N -0.265 118.735 119.070 -0.117 0.000 2.326 115 H HA -0.038 4.516 4.556 -0.005 0.000 0.301 115 H C 2.347 177.614 175.328 -0.100 0.000 1.081 115 H CA 1.494 57.475 56.048 -0.111 0.000 1.334 115 H CB -0.087 29.595 29.762 -0.134 0.000 1.385 115 H HN 0.422 nan 8.280 nan 0.000 0.504 116 A N 1.203 123.948 122.820 -0.126 0.000 1.908 116 A HA -0.130 4.188 4.320 -0.004 0.000 0.218 116 A C 2.749 180.214 177.584 -0.199 0.000 1.181 116 A CA 1.301 53.241 52.037 -0.162 0.000 0.627 116 A CB -0.825 18.130 19.000 -0.075 0.000 0.818 116 A HN 0.416 nan 8.150 nan 0.000 0.445 117 L N -0.282 120.834 121.223 -0.178 0.000 2.027 117 L HA -0.146 4.191 4.340 -0.004 0.000 0.206 117 L C 2.979 179.739 176.870 -0.183 0.000 1.074 117 L CA 1.498 56.229 54.840 -0.182 0.000 0.745 117 L CB -0.429 41.524 42.059 -0.178 0.000 0.898 117 L HN 0.576 nan 8.230 nan 0.000 0.433 118 S N -0.559 115.029 115.700 -0.188 0.000 2.440 118 S HA -0.199 4.269 4.470 -0.004 0.000 0.238 118 S C 1.635 176.111 174.600 -0.206 0.000 1.010 118 S CA 1.240 59.335 58.200 -0.175 0.000 0.972 118 S CB -0.216 62.894 63.200 -0.149 0.000 0.774 118 S HN 0.402 nan 8.310 nan 0.000 0.501 119 E N 0.013 120.050 120.200 -0.272 0.000 2.463 119 E HA 0.221 4.568 4.350 -0.004 0.000 0.193 119 E C 1.248 177.742 176.600 -0.176 0.000 1.041 119 E CA 0.502 56.757 56.400 -0.242 0.000 0.879 119 E CB 0.300 29.807 29.700 -0.322 0.000 0.997 119 E HN 0.721 nan 8.360 nan 0.000 0.478 120 G N 1.231 109.927 108.800 -0.174 0.000 2.176 120 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.232 120 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.232 120 G C 0.322 175.103 174.900 -0.199 0.000 0.986 120 G CA -0.069 44.934 45.100 -0.162 0.000 0.643 120 G HN 0.202 nan 8.290 nan 0.000 0.522 121 L N 0.907 122.005 121.223 -0.209 0.000 2.418 121 L HA 0.589 4.926 4.340 -0.004 0.000 0.265 121 L C 1.423 178.089 176.870 -0.340 0.000 1.143 121 L CA -0.024 54.668 54.840 -0.246 0.000 0.809 121 L CB 0.989 42.949 42.059 -0.164 0.000 1.124 121 L HN 0.214 nan 8.230 nan 0.000 0.456 122 G N 1.238 109.699 108.800 -0.565 0.000 2.448 122 G HA2 0.477 4.434 3.960 -0.004 0.000 0.285 122 G HA3 0.477 4.434 3.960 -0.004 0.000 0.285 122 G C -0.874 173.931 174.900 -0.159 0.000 1.176 122 G CA -0.296 44.340 45.100 -0.773 0.000 0.852 122 G HN 0.319 nan 8.290 nan 0.000 0.530 123 V N 2.504 122.452 119.914 0.058 0.000 2.487 123 V HA 0.331 4.448 4.120 -0.004 0.000 0.298 123 V C -0.178 176.077 176.094 0.269 0.000 1.028 123 V CA -0.528 61.870 62.300 0.162 0.000 0.860 123 V CB 1.598 33.420 31.823 -0.002 0.000 0.991 123 V HN 0.620 nan 8.190 nan 0.000 0.427 124 I N 4.477 125.187 120.570 0.234 0.000 2.297 124 I HA 0.589 4.756 4.170 -0.004 0.000 0.291 124 I C 0.556 176.710 176.117 0.062 0.000 1.033 124 I CA -0.089 61.268 61.300 0.094 0.000 1.253 124 I CB 1.339 39.372 38.000 0.055 0.000 1.396 124 I HN 0.675 nan 8.210 nan 0.000 0.476 125 A N 6.488 129.327 122.820 0.033 0.000 2.249 125 A HA 0.552 4.869 4.320 -0.004 0.000 0.314 125 A C -0.395 177.202 177.584 0.023 0.000 1.290 125 A CA -0.422 51.627 52.037 0.021 0.000 0.893 125 A CB 0.271 19.269 19.000 -0.003 0.000 1.165 125 A HN 0.779 nan 8.150 nan 0.000 0.530 126 C N 3.235 122.547 119.300 0.020 0.000 2.388 126 C HA 0.724 5.182 4.460 -0.004 0.000 0.362 126 C C 0.462 175.448 174.990 -0.008 0.000 1.266 126 C CA -0.382 58.636 59.018 0.000 0.000 2.028 126 C CB -0.941 26.784 27.740 -0.025 0.000 2.440 126 C HN 0.770 nan 8.230 nan 0.000 0.547 127 I N 0.506 121.084 120.570 0.014 0.000 3.074 127 I HA 1.051 5.218 4.170 -0.004 0.000 0.310 127 I C -0.088 176.089 176.117 0.100 0.000 1.153 127 I CA -0.463 60.870 61.300 0.055 0.000 0.993 127 I CB 2.255 40.301 38.000 0.077 0.000 1.237 127 I HN 0.876 nan 8.210 nan 0.000 0.443 128 G N 1.800 110.693 108.800 0.156 0.000 2.350 128 G HA2 0.350 4.307 3.960 -0.004 0.000 0.305 128 G HA3 0.350 4.307 3.960 -0.004 0.000 0.305 128 G C -2.079 172.954 174.900 0.223 0.000 1.479 128 G CA -0.640 44.598 45.100 0.231 0.000 0.949 128 G HN 1.020 nan 8.290 nan 0.000 0.651 129 E N 0.490 120.866 120.200 0.295 0.000 2.202 129 E HA 0.567 4.914 4.350 -0.004 0.000 0.272 129 E C -0.233 176.499 176.600 0.219 0.000 0.951 129 E CA -0.687 55.842 56.400 0.216 0.000 0.813 129 E CB 1.834 31.634 29.700 0.166 0.000 1.151 129 E HN 0.717 nan 8.360 nan 0.000 0.398 130 K N 1.832 122.280 120.400 0.080 0.000 2.148 130 K HA 0.233 4.550 4.320 -0.004 0.000 0.239 130 K C 1.136 177.807 176.600 0.117 0.000 1.018 130 K CA -0.785 55.529 56.287 0.044 0.000 0.923 130 K CB 0.914 33.319 32.500 -0.159 0.000 1.117 130 K HN 0.365 nan 8.250 nan 0.000 0.477 131 L N 1.163 122.463 121.223 0.129 0.000 2.017 131 L HA -0.216 4.122 4.340 -0.004 0.000 0.208 131 L C 2.069 178.970 176.870 0.051 0.000 1.073 131 L CA 2.551 57.487 54.840 0.161 0.000 0.745 131 L CB -0.861 41.288 42.059 0.151 0.000 0.894 131 L HN 0.974 nan 8.230 nan 0.000 0.432 132 D N -0.885 119.527 120.400 0.019 0.000 2.158 132 D HA -0.295 4.343 4.640 -0.004 0.000 0.197 132 D C 1.745 178.034 176.300 -0.018 0.000 0.995 132 D CA 2.132 56.129 54.000 -0.004 0.000 0.846 132 D CB -0.310 40.483 40.800 -0.011 0.000 0.941 132 D HN 0.637 nan 8.370 nan 0.000 0.456 133 E N -0.538 119.651 120.200 -0.019 0.000 2.112 133 E HA -0.104 4.243 4.350 -0.004 0.000 0.190 133 E C 2.250 178.808 176.600 -0.071 0.000 0.979 133 E CA 0.659 57.039 56.400 -0.033 0.000 0.814 133 E CB -0.119 29.571 29.700 -0.017 0.000 0.762 133 E HN 0.304 nan 8.360 nan 0.000 0.460 134 R N 1.512 121.951 120.500 -0.101 0.000 2.075 134 R HA -0.143 4.195 4.340 -0.004 0.000 0.232 134 R C 1.796 177.989 176.300 -0.178 0.000 1.126 134 R CA 1.477 57.444 56.100 -0.223 0.000 0.963 134 R CB 0.028 30.049 30.300 -0.466 0.000 0.858 134 R HN 0.110 nan 8.270 nan 0.000 0.435 135 E N -0.188 119.945 120.200 -0.111 0.000 2.204 135 E HA -0.140 4.207 4.350 -0.004 0.000 0.195 135 E C 1.638 178.196 176.600 -0.068 0.000 0.990 135 E CA 0.932 57.283 56.400 -0.081 0.000 0.821 135 E CB 0.024 29.700 29.700 -0.040 0.000 0.750 135 E HN 0.513 nan 8.360 nan 0.000 0.477 136 A N 0.188 122.970 122.820 -0.063 0.000 2.167 136 A HA 0.169 4.486 4.320 -0.004 0.000 0.214 136 A C 1.775 179.321 177.584 -0.063 0.000 1.151 136 A CA 0.938 52.944 52.037 -0.052 0.000 0.735 136 A CB -0.208 18.768 19.000 -0.040 0.000 0.802 136 A HN 0.335 nan 8.150 nan 0.000 0.467 137 G N -0.369 108.378 108.800 -0.089 0.000 2.141 137 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.242 137 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.242 137 G C 0.491 175.329 174.900 -0.104 0.000 0.982 137 G CA 0.322 45.362 45.100 -0.099 0.000 0.662 137 G HN 1.367 nan 8.290 nan 0.000 0.527 138 I N -2.399 118.111 120.570 -0.101 0.000 3.736 138 I HA 0.437 4.604 4.170 -0.004 0.000 0.338 138 I C 1.461 177.506 176.117 -0.120 0.000 1.558 138 I CA 0.277 61.519 61.300 -0.098 0.000 1.147 138 I CB -0.010 37.952 38.000 -0.062 0.000 1.275 138 I HN -0.108 nan 8.210 nan 0.000 0.454 139 T N 0.831 115.295 114.554 -0.151 0.000 2.635 139 T HA -0.230 4.117 4.350 -0.004 0.000 0.267 139 T C 1.590 176.154 174.700 -0.227 0.000 1.040 139 T CA 2.432 64.439 62.100 -0.156 0.000 1.156 139 T CB -0.117 68.641 68.868 -0.183 0.000 0.863 139 T HN 0.614 nan 8.240 nan 0.000 0.430 140 E N 0.668 120.663 120.200 -0.342 0.000 2.038 140 E HA -0.210 4.138 4.350 -0.004 0.000 0.195 140 E C 2.279 178.479 176.600 -0.667 0.000 1.000 140 E CA 1.430 57.422 56.400 -0.679 0.000 0.803 140 E CB -0.095 29.252 29.700 -0.589 0.000 0.750 140 E HN 0.422 nan 8.360 nan 0.000 0.448 141 K N 0.135 120.353 120.400 -0.303 0.000 2.044 141 K HA -0.184 4.133 4.320 -0.004 0.000 0.210 141 K C 2.002 178.579 176.600 -0.039 0.000 1.049 141 K CA 1.707 57.931 56.287 -0.104 0.000 0.927 141 K CB -0.111 32.362 32.500 -0.045 0.000 0.713 141 K HN 0.029 nan 8.250 nan 0.000 0.443 142 V N 1.386 121.265 119.914 -0.058 0.000 2.244 142 V HA -0.240 3.877 4.120 -0.004 0.000 0.244 142 V C 2.439 178.541 176.094 0.014 0.000 1.042 142 V CA 1.818 64.116 62.300 -0.003 0.000 1.006 142 V CB -0.357 31.472 31.823 0.011 0.000 0.641 142 V HN 0.473 nan 8.190 nan 0.000 0.446 143 V N -2.540 117.367 119.914 -0.012 0.000 2.469 143 V HA -0.230 3.888 4.120 -0.004 0.000 0.251 143 V C 2.312 178.433 176.094 0.046 0.000 1.064 143 V CA 1.927 64.243 62.300 0.028 0.000 1.066 143 V CB -1.104 30.728 31.823 0.015 0.000 0.667 143 V HN 0.322 nan 8.190 nan 0.000 0.461 144 F N 1.683 121.511 119.950 -0.203 0.000 2.060 144 F HA 0.023 4.549 4.527 -0.000 0.000 0.295 144 F C 2.672 178.281 175.800 -0.319 0.000 1.120 144 F CA 1.706 59.482 58.000 -0.373 0.000 1.205 144 F CB -1.184 37.730 39.000 -0.144 0.000 0.986 144 F HN 0.351 nan 8.300 nan 0.000 0.470 145 E N 0.077 120.340 120.200 0.105 0.000 2.130 145 E HA -0.266 4.081 4.350 -0.004 0.000 0.196 145 E C 2.019 178.620 176.600 0.000 0.000 0.998 145 E CA 1.841 58.278 56.400 0.061 0.000 0.806 145 E CB -0.190 29.556 29.700 0.077 0.000 0.738 145 E HN 0.521 nan 8.360 nan 0.000 0.459 146 Q N -0.587 119.202 119.800 -0.019 0.000 2.046 146 Q HA -0.106 4.231 4.340 -0.004 0.000 0.200 146 Q C 2.325 178.272 176.000 -0.090 0.000 0.975 146 Q CA 2.108 57.894 55.803 -0.029 0.000 0.836 146 Q CB -0.025 28.714 28.738 0.000 0.000 0.896 146 Q HN 0.463 nan 8.270 nan 0.000 0.428 147 T N 0.552 114.979 114.554 -0.212 0.000 2.833 147 T HA -0.125 4.222 4.350 -0.004 0.000 0.269 147 T C 1.686 176.195 174.700 -0.319 0.000 1.054 147 T CA 0.933 62.838 62.100 -0.325 0.000 1.135 147 T CB -0.067 68.416 68.868 -0.642 0.000 0.869 147 T HN 0.115 nan 8.240 nan 0.000 0.466 148 K N 1.054 121.260 120.400 -0.324 0.000 2.026 148 K HA -0.066 4.252 4.320 -0.004 0.000 0.208 148 K C 2.289 178.945 176.600 0.094 0.000 1.048 148 K CA 1.090 57.395 56.287 0.029 0.000 0.929 148 K CB -0.524 32.075 32.500 0.166 0.000 0.713 148 K HN 0.274 nan 8.250 nan 0.000 0.439 149 V N 1.790 121.724 119.914 0.033 0.000 2.287 149 V HA -0.282 3.835 4.120 -0.004 0.000 0.248 149 V C 2.393 178.502 176.094 0.025 0.000 1.053 149 V CA 1.791 64.111 62.300 0.033 0.000 1.027 149 V CB -0.342 31.490 31.823 0.015 0.000 0.646 149 V HN 0.276 nan 8.190 nan 0.000 0.447 150 I N 0.313 120.888 120.570 0.008 0.000 2.142 150 I HA -0.236 3.931 4.170 -0.004 0.000 0.240 150 I C 2.679 178.801 176.117 0.008 0.000 1.078 150 I CA 1.586 62.879 61.300 -0.012 0.000 1.343 150 I CB -0.656 37.333 38.000 -0.018 0.000 1.046 150 I HN 0.263 nan 8.210 nan 0.000 0.405 151 A N 0.234 123.158 122.820 0.173 0.000 1.917 151 A HA -0.290 4.028 4.320 -0.004 0.000 0.219 151 A C 1.875 179.591 177.584 0.220 0.000 1.182 151 A CA 2.295 54.562 52.037 0.383 0.000 0.633 151 A CB -0.757 18.655 19.000 0.686 0.000 0.819 151 A HN 0.378 nan 8.150 nan 0.000 0.448 152 D N -0.343 120.151 120.400 0.157 0.000 2.384 152 D HA -0.057 4.581 4.640 -0.004 0.000 0.222 152 D C 0.969 177.290 176.300 0.034 0.000 0.976 152 D CA 0.721 54.781 54.000 0.100 0.000 0.915 152 D CB -0.089 40.761 40.800 0.083 0.000 0.896 152 D HN 0.465 nan 8.370 nan 0.000 0.523 153 N N -0.648 118.045 118.700 -0.012 0.000 2.159 153 N HA 0.051 4.789 4.740 -0.004 0.000 0.217 153 N C -0.656 174.772 175.510 -0.136 0.000 1.223 153 N CA 0.030 53.042 53.050 -0.062 0.000 0.896 153 N CB 2.093 40.541 38.487 -0.065 0.000 1.064 153 N HN -0.062 nan 8.380 nan 0.000 0.518 154 V N 1.286 121.081 119.914 -0.199 0.000 2.427 154 V HA 0.234 4.351 4.120 -0.004 0.000 0.286 154 V C 1.130 177.085 176.094 -0.232 0.000 1.034 154 V CA -0.253 61.815 62.300 -0.386 0.000 0.893 154 V CB 2.455 33.696 31.823 -0.970 0.000 0.982 154 V HN -0.048 nan 8.190 nan 0.000 0.452 155 K N 1.848 122.133 120.400 -0.192 0.000 2.214 155 K HA 0.117 4.434 4.320 -0.004 0.000 0.201 155 K C 0.212 176.785 176.600 -0.046 0.000 1.049 155 K CA 0.440 56.681 56.287 -0.077 0.000 0.978 155 K CB 0.363 32.825 32.500 -0.063 0.000 0.842 155 K HN 0.733 nan 8.250 nan 0.000 0.474 156 D N -1.042 119.285 120.400 -0.122 0.000 2.440 156 D HA 0.104 4.742 4.640 -0.004 0.000 0.252 156 D C -0.532 175.731 176.300 -0.062 0.000 1.180 156 D CA -0.548 53.432 54.000 -0.034 0.000 0.894 156 D CB 0.327 41.105 40.800 -0.037 0.000 1.111 156 D HN 0.031 nan 8.370 nan 0.000 0.544 157 W N 2.212 123.510 121.300 -0.003 0.000 2.825 157 W HA -0.045 4.612 4.660 -0.005 0.000 0.243 157 W C 2.298 178.821 176.519 0.007 0.000 1.293 157 W CA 0.670 58.018 57.345 0.006 0.000 1.403 157 W CB 0.063 29.533 29.460 0.017 0.000 1.134 157 W HN 0.480 nan 8.180 nan 0.000 0.666 158 S N -0.371 115.429 115.700 0.166 0.000 2.481 158 S HA -0.053 4.414 4.470 -0.004 0.000 0.231 158 S C 1.336 175.977 174.600 0.069 0.000 0.996 158 S CA 0.681 58.950 58.200 0.115 0.000 0.942 158 S CB -0.161 63.082 63.200 0.072 0.000 0.768 158 S HN 0.278 nan 8.310 nan 0.000 0.520 159 K N 1.005 121.405 120.400 -0.001 0.000 2.455 159 K HA 0.372 4.689 4.320 -0.004 0.000 0.206 159 K C -0.970 175.603 176.600 -0.046 0.000 1.027 159 K CA -0.059 56.170 56.287 -0.097 0.000 1.113 159 K CB 1.125 33.498 32.500 -0.213 0.000 0.850 159 K HN 0.212 nan 8.250 nan 0.000 0.503 160 V N 1.487 121.433 119.914 0.053 0.000 2.555 160 V HA 0.353 4.470 4.120 -0.004 0.000 0.302 160 V C -0.338 175.838 176.094 0.137 0.000 1.038 160 V CA -0.896 61.441 62.300 0.062 0.000 0.887 160 V CB 2.177 33.934 31.823 -0.109 0.000 0.991 160 V HN -0.193 nan 8.190 nan 0.000 0.434 161 V N 5.748 125.706 119.914 0.074 0.000 2.588 161 V HA 0.492 4.610 4.120 -0.004 0.000 0.304 161 V C -0.353 175.730 176.094 -0.017 0.000 1.042 161 V CA -0.578 61.679 62.300 -0.071 0.000 0.877 161 V CB 2.012 33.555 31.823 -0.468 0.000 0.996 161 V HN 0.637 nan 8.190 nan 0.000 0.425 162 L N 4.006 125.243 121.223 0.023 0.000 2.289 162 L HA 0.774 5.112 4.340 -0.004 0.000 0.285 162 L C 0.331 177.208 176.870 0.013 0.000 1.049 162 L CA -0.339 54.526 54.840 0.042 0.000 0.804 162 L CB 1.591 43.699 42.059 0.082 0.000 1.195 162 L HN 0.767 nan 8.230 nan 0.000 0.428 163 A N 3.613 126.449 122.820 0.027 0.000 2.304 163 A HA 0.395 4.712 4.320 -0.004 0.000 0.314 163 A C -1.265 176.359 177.584 0.067 0.000 1.187 163 A CA -0.406 51.659 52.037 0.047 0.000 0.810 163 A CB 0.577 19.599 19.000 0.036 0.000 1.183 163 A HN 0.572 nan 8.150 nan 0.000 0.487 164 Y N 2.159 122.436 120.300 -0.038 0.000 2.365 164 Y HA 0.406 4.952 4.550 -0.006 0.000 0.340 164 Y C -0.019 175.865 175.900 -0.027 0.000 1.016 164 Y CA -0.313 57.773 58.100 -0.024 0.000 1.196 164 Y CB 0.678 39.109 38.460 -0.048 0.000 1.167 164 Y HN 0.683 nan 8.280 nan 0.000 0.509 165 E N 8.875 128.703 120.200 -0.620 0.000 2.113 165 E HA 0.231 4.578 4.350 -0.004 0.000 0.273 165 E C -2.518 173.552 176.600 -0.885 0.000 0.924 165 E CA -2.312 53.686 56.400 -0.671 0.000 0.764 165 E CB 1.089 30.550 29.700 -0.397 0.000 1.104 165 E HN 0.452 nan 8.360 nan 0.000 0.406 166 P HA 0.021 nan 4.420 nan 0.000 0.238 166 P C 0.839 177.762 177.300 -0.629 0.000 1.794 166 P CA -0.016 62.701 63.100 -0.639 0.000 1.088 166 P CB 0.365 31.740 31.700 -0.542 0.000 1.923 167 V N 2.273 122.022 119.914 -0.274 0.000 2.380 167 V HA -0.205 3.912 4.120 -0.004 0.000 0.251 167 V C 2.283 178.289 176.094 -0.147 0.000 1.063 167 V CA 1.919 64.120 62.300 -0.165 0.000 1.055 167 V CB -1.413 30.395 31.823 -0.025 0.000 0.657 167 V HN 0.558 nan 8.190 nan 0.000 0.455 168 W N 0.987 122.262 121.300 -0.043 0.000 2.424 168 W HA 0.055 4.715 4.660 0.000 0.000 0.264 168 W C 1.315 177.830 176.519 -0.007 0.000 1.229 168 W CA 0.934 58.267 57.345 -0.020 0.000 1.208 168 W CB -0.682 28.784 29.460 0.009 0.000 1.127 168 W HN 0.359 nan 8.180 nan 0.000 0.588 169 A N 0.648 123.025 122.820 -0.738 0.000 2.676 169 A HA 0.491 4.809 4.320 -0.004 0.000 0.297 169 A C -0.372 176.988 177.584 -0.374 0.000 1.132 169 A CA -0.393 51.261 52.037 -0.638 0.000 0.972 169 A CB -0.530 17.763 19.000 -1.178 0.000 1.197 169 A HN 0.166 nan 8.150 nan 0.000 0.524 170 I N 0.129 120.546 120.570 -0.255 0.000 2.410 170 I HA 0.463 4.631 4.170 -0.004 0.000 0.286 170 I C 1.128 177.189 176.117 -0.094 0.000 1.009 170 I CA -0.159 61.042 61.300 -0.166 0.000 1.111 170 I CB 1.685 39.587 38.000 -0.164 0.000 1.262 170 I HN 0.422 nan 8.210 nan 0.000 0.443 171 G N 3.574 112.332 108.800 -0.069 0.000 2.305 171 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.287 171 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.287 171 G C 0.550 175.432 174.900 -0.030 0.000 1.036 171 G CA 0.863 45.938 45.100 -0.041 0.000 0.887 171 G HN 0.632 nan 8.290 nan 0.000 0.505 172 T N -0.993 113.542 114.554 -0.031 0.000 2.969 172 T HA 0.426 4.773 4.350 -0.004 0.000 0.250 172 T C 1.873 176.579 174.700 0.010 0.000 1.021 172 T CA 1.136 63.235 62.100 -0.002 0.000 1.003 172 T CB 0.368 69.246 68.868 0.017 0.000 1.040 172 T HN 1.991 nan 8.240 nan 0.000 0.492 173 G N 2.584 111.382 108.800 -0.003 0.000 2.256 173 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.272 173 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.272 173 G C 0.047 174.964 174.900 0.027 0.000 1.076 173 G CA -0.057 45.048 45.100 0.008 0.000 0.882 173 G HN 0.440 nan 8.290 nan 0.000 0.497 174 K N 0.795 121.206 120.400 0.018 0.000 3.350 174 K HA 0.197 4.514 4.320 -0.004 0.000 0.181 174 K C 0.932 177.544 176.600 0.021 0.000 1.064 174 K CA 0.163 56.490 56.287 0.067 0.000 0.839 174 K CB 0.479 33.073 32.500 0.156 0.000 0.819 174 K HN 0.657 nan 8.250 nan 0.000 0.523 175 T N -0.863 113.689 114.554 -0.003 0.000 2.872 175 T HA -0.010 4.338 4.350 -0.004 0.000 0.292 175 T C 0.433 175.156 174.700 0.037 0.000 1.036 175 T CA -0.159 61.928 62.100 -0.022 0.000 1.136 175 T CB 0.703 69.579 68.868 0.014 0.000 1.052 175 T HN 0.286 nan 8.240 nan 0.000 0.512 176 A N 4.165 126.979 122.820 -0.010 0.000 2.327 176 A HA 0.623 4.940 4.320 -0.004 0.000 0.283 176 A C 1.020 178.704 177.584 0.167 0.000 1.127 176 A CA -0.350 51.796 52.037 0.181 0.000 0.810 176 A CB 0.266 19.376 19.000 0.184 0.000 1.066 176 A HN 1.301 nan 8.150 nan 0.000 0.492 177 T N 0.671 115.337 114.554 0.188 0.000 2.904 177 T HA 0.406 4.753 4.350 -0.004 0.000 0.290 177 T C -1.877 172.857 174.700 0.057 0.000 1.018 177 T CA -1.360 60.802 62.100 0.103 0.000 1.075 177 T CB 0.778 69.701 68.868 0.092 0.000 0.986 177 T HN 0.321 nan 8.240 nan 0.000 0.523 178 P HA -0.205 nan 4.420 nan 0.000 0.216 178 P C 1.739 179.022 177.300 -0.029 0.000 1.157 178 P CA 1.245 64.309 63.100 -0.059 0.000 0.880 178 P CB 0.026 31.704 31.700 -0.035 0.000 0.791 179 Q N -0.419 119.388 119.800 0.013 0.000 2.135 179 Q HA -0.256 4.081 4.340 -0.004 0.000 0.204 179 Q C 2.199 178.233 176.000 0.057 0.000 0.981 179 Q CA 1.596 57.415 55.803 0.027 0.000 0.856 179 Q CB -0.294 28.462 28.738 0.030 0.000 0.902 179 Q HN 0.367 nan 8.270 nan 0.000 0.425 180 Q N -0.543 119.319 119.800 0.105 0.000 2.119 180 Q HA -0.117 4.220 4.340 -0.004 0.000 0.201 180 Q C 2.062 178.198 176.000 0.228 0.000 0.972 180 Q CA 1.075 56.981 55.803 0.172 0.000 0.847 180 Q CB -0.100 28.803 28.738 0.276 0.000 0.903 180 Q HN 0.453 nan 8.270 nan 0.000 0.433 181 A N 1.130 124.070 122.820 0.201 0.000 1.858 181 A HA -0.298 4.019 4.320 -0.004 0.000 0.216 181 A C 2.085 179.761 177.584 0.153 0.000 1.190 181 A CA 1.829 54.001 52.037 0.225 0.000 0.617 181 A CB -0.712 18.177 19.000 -0.186 0.000 0.827 181 A HN 0.290 nan 8.150 nan 0.000 0.443 182 Q N 0.808 120.616 119.800 0.013 0.000 2.112 182 Q HA -0.256 4.081 4.340 -0.004 0.000 0.206 182 Q C 1.802 177.848 176.000 0.075 0.000 0.987 182 Q CA 2.784 58.594 55.803 0.011 0.000 0.858 182 Q CB -0.562 28.168 28.738 -0.014 0.000 0.905 182 Q HN 0.849 nan 8.270 nan 0.000 0.420 183 E N -1.341 118.899 120.200 0.066 0.000 2.153 183 E HA -0.123 4.224 4.350 -0.004 0.000 0.194 183 E C 1.709 178.327 176.600 0.030 0.000 0.988 183 E CA 1.528 57.955 56.400 0.045 0.000 0.811 183 E CB -0.404 29.312 29.700 0.026 0.000 0.746 183 E HN 0.232 nan 8.360 nan 0.000 0.466 184 V N 1.185 121.111 119.914 0.019 0.000 2.407 184 V HA -0.182 3.935 4.120 -0.004 0.000 0.245 184 V C 2.330 178.387 176.094 -0.061 0.000 1.041 184 V CA 1.793 64.015 62.300 -0.130 0.000 1.040 184 V CB -0.801 30.730 31.823 -0.486 0.000 0.671 184 V HN 0.426 nan 8.190 nan 0.000 0.455 185 H N 0.045 119.083 119.070 -0.054 0.000 2.352 185 H HA -0.214 4.339 4.556 -0.005 0.000 0.299 185 H C 2.437 177.785 175.328 0.033 0.000 1.097 185 H CA 2.010 58.069 56.048 0.018 0.000 1.311 185 H CB 0.254 30.055 29.762 0.064 0.000 1.377 185 H HN 0.541 nan 8.280 nan 0.000 0.504 186 E N 1.352 121.644 120.200 0.153 0.000 2.077 186 E HA -0.147 4.200 4.350 -0.004 0.000 0.193 186 E C 2.049 178.713 176.600 0.107 0.000 0.989 186 E CA 0.952 57.415 56.400 0.105 0.000 0.800 186 E CB 0.182 29.929 29.700 0.078 0.000 0.746 186 E HN 0.341 nan 8.360 nan 0.000 0.452 187 K N 0.091 120.562 120.400 0.118 0.000 2.097 187 K HA -0.109 4.208 4.320 -0.004 0.000 0.206 187 K C 2.246 179.023 176.600 0.296 0.000 1.049 187 K CA 1.002 57.415 56.287 0.209 0.000 0.933 187 K CB -0.052 32.557 32.500 0.181 0.000 0.717 187 K HN 0.206 nan 8.250 nan 0.000 0.442 188 L N 0.318 121.658 121.223 0.194 0.000 2.027 188 L HA -0.155 4.183 4.340 -0.004 0.000 0.206 188 L C 2.692 179.641 176.870 0.131 0.000 1.074 188 L CA 1.132 56.063 54.840 0.152 0.000 0.745 188 L CB -0.303 41.764 42.059 0.015 0.000 0.898 188 L HN 0.155 nan 8.230 nan 0.000 0.433 189 R N 0.033 120.587 120.500 0.091 0.000 2.096 189 R HA -0.150 4.187 4.340 -0.004 0.000 0.235 189 R C 2.221 178.548 176.300 0.045 0.000 1.127 189 R CA 1.439 57.572 56.100 0.056 0.000 0.968 189 R CB -0.461 29.871 30.300 0.052 0.000 0.861 189 R HN 0.420 nan 8.270 nan 0.000 0.440 190 G N -0.478 108.367 108.800 0.075 0.000 2.432 190 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.219 190 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.219 190 G C 1.138 176.042 174.900 0.007 0.000 1.135 190 G CA 0.548 45.675 45.100 0.046 0.000 0.767 190 G HN 0.555 nan 8.290 nan 0.000 0.550 191 W N 0.939 122.138 121.300 -0.170 0.000 2.381 191 W HA 0.076 4.733 4.660 -0.005 0.000 0.301 191 W C 2.298 178.659 176.519 -0.264 0.000 1.205 191 W CA 0.903 58.045 57.345 -0.337 0.000 1.285 191 W CB -0.107 28.994 29.460 -0.598 0.000 1.133 191 W HN 0.106 nan 8.180 nan 0.000 0.521 192 L N 0.747 122.033 121.223 0.104 0.000 2.046 192 L HA -0.235 4.103 4.340 -0.004 0.000 0.208 192 L C 2.590 179.309 176.870 -0.251 0.000 1.077 192 L CA 1.914 56.704 54.840 -0.083 0.000 0.747 192 L CB -1.044 40.939 42.059 -0.128 0.000 0.896 192 L HN -0.039 nan 8.230 nan 0.000 0.432 193 K N 0.351 120.643 120.400 -0.180 0.000 2.044 193 K HA -0.231 4.087 4.320 -0.004 0.000 0.210 193 K C 2.164 178.628 176.600 -0.226 0.000 1.049 193 K CA 2.122 58.305 56.287 -0.173 0.000 0.927 193 K CB -0.079 32.355 32.500 -0.109 0.000 0.713 193 K HN 0.356 nan 8.250 nan 0.000 0.443 194 S N -0.886 114.639 115.700 -0.291 0.000 2.524 194 S HA 0.110 4.577 4.470 -0.004 0.000 0.216 194 S C 1.287 175.626 174.600 -0.435 0.000 0.987 194 S CA 0.013 58.027 58.200 -0.311 0.000 0.909 194 S CB 0.123 63.166 63.200 -0.261 0.000 0.781 194 S HN 0.309 nan 8.310 nan 0.000 0.521 195 N N 0.555 118.855 118.700 -0.666 0.000 2.294 195 N HA 0.250 4.988 4.740 -0.004 0.000 0.186 195 N C 0.900 176.114 175.510 -0.494 0.000 1.107 195 N CA 0.549 53.138 53.050 -0.770 0.000 0.884 195 N CB 1.022 38.540 38.487 -1.615 0.000 1.030 195 N HN 0.306 nan 8.380 nan 0.000 0.482 196 V N -0.358 119.314 119.914 -0.403 0.000 3.669 196 V HA 0.269 4.386 4.120 -0.004 0.000 0.203 196 V C 0.439 176.404 176.094 -0.215 0.000 1.149 196 V CA 0.351 62.496 62.300 -0.259 0.000 1.346 196 V CB 0.512 32.136 31.823 -0.331 0.000 1.510 196 V HN 0.291 nan 8.190 nan 0.000 0.506 197 S N -1.625 113.935 115.700 -0.234 0.000 2.611 197 S HA 0.272 4.739 4.470 -0.004 0.000 0.270 197 S C -0.238 174.266 174.600 -0.160 0.000 1.131 197 S CA -0.303 57.796 58.200 -0.169 0.000 0.826 197 S CB 1.288 64.414 63.200 -0.124 0.000 1.095 197 S HN 0.171 nan 8.310 nan 0.000 0.461 198 D N 1.200 121.532 120.400 -0.114 0.000 2.084 198 D HA -0.002 4.635 4.640 -0.004 0.000 0.194 198 D C 2.285 178.535 176.300 -0.083 0.000 0.990 198 D CA 2.116 56.061 54.000 -0.090 0.000 0.826 198 D CB -0.725 40.036 40.800 -0.065 0.000 0.971 198 D HN 0.732 nan 8.370 nan 0.000 0.453 199 A N 0.505 123.281 122.820 -0.072 0.000 1.908 199 A HA -0.165 4.153 4.320 -0.004 0.000 0.218 199 A C 2.584 180.124 177.584 -0.073 0.000 1.181 199 A CA 1.498 53.502 52.037 -0.054 0.000 0.627 199 A CB -0.833 18.146 19.000 -0.034 0.000 0.818 199 A HN 0.169 nan 8.150 nan 0.000 0.445 200 V N -0.294 119.540 119.914 -0.134 0.000 2.343 200 V HA -0.236 3.881 4.120 -0.004 0.000 0.247 200 V C 3.055 179.018 176.094 -0.219 0.000 1.051 200 V CA 1.949 64.114 62.300 -0.226 0.000 1.036 200 V CB -1.140 30.399 31.823 -0.472 0.000 0.654 200 V HN 0.631 nan 8.190 nan 0.000 0.451 201 A N -1.123 121.581 122.820 -0.194 0.000 1.933 201 A HA -0.287 4.030 4.320 -0.004 0.000 0.218 201 A C 2.139 179.683 177.584 -0.067 0.000 1.175 201 A CA 1.991 53.947 52.037 -0.135 0.000 0.628 201 A CB -0.451 18.480 19.000 -0.115 0.000 0.814 201 A HN 0.580 nan 8.150 nan 0.000 0.444 202 Q N -0.434 119.335 119.800 -0.051 0.000 2.311 202 Q HA -0.056 4.281 4.340 -0.004 0.000 0.203 202 Q C 2.072 178.073 176.000 0.002 0.000 0.954 202 Q CA 1.434 57.226 55.803 -0.018 0.000 0.885 202 Q CB 0.062 28.790 28.738 -0.016 0.000 0.963 202 Q HN 0.831 nan 8.270 nan 0.000 0.471 203 S N -2.183 113.516 115.700 -0.002 0.000 2.520 203 S HA 0.135 4.602 4.470 -0.004 0.000 0.219 203 S C 0.688 175.318 174.600 0.049 0.000 1.028 203 S CA -0.437 57.781 58.200 0.029 0.000 0.921 203 S CB 0.453 63.673 63.200 0.035 0.000 0.844 203 S HN -0.032 nan 8.310 nan 0.000 0.495 204 T N 3.876 118.449 114.554 0.031 0.000 2.851 204 T HA 0.326 4.673 4.350 -0.004 0.000 0.298 204 T C -0.124 174.611 174.700 0.058 0.000 0.977 204 T CA -0.196 61.946 62.100 0.071 0.000 1.126 204 T CB 0.515 69.414 68.868 0.051 0.000 0.916 204 T HN 0.327 nan 8.240 nan 0.000 0.529 205 R N 2.773 123.303 120.500 0.050 0.000 2.254 205 R HA 0.479 4.816 4.340 -0.004 0.000 0.318 205 R C -0.409 175.898 176.300 0.012 0.000 1.031 205 R CA -0.409 55.702 56.100 0.018 0.000 0.905 205 R CB 0.733 31.012 30.300 -0.034 0.000 1.050 205 R HN 0.564 nan 8.270 nan 0.000 0.456 206 I N 5.544 126.153 120.570 0.066 0.000 2.354 206 I HA 0.321 4.489 4.170 -0.004 0.000 0.286 206 I C 0.290 176.535 176.117 0.213 0.000 1.007 206 I CA -0.681 60.672 61.300 0.089 0.000 1.167 206 I CB 1.025 39.067 38.000 0.069 0.000 1.320 206 I HN 0.531 nan 8.210 nan 0.000 0.458 207 I N 3.070 123.739 120.570 0.165 0.000 2.607 207 I HA 0.485 4.652 4.170 -0.004 0.000 0.305 207 I C -1.169 175.203 176.117 0.425 0.000 0.995 207 I CA -0.843 60.588 61.300 0.219 0.000 1.148 207 I CB 1.712 39.764 38.000 0.085 0.000 1.323 207 I HN 0.445 nan 8.210 nan 0.000 0.461 208 Y N 3.704 124.200 120.300 0.326 0.000 2.341 208 Y HA 0.594 5.140 4.550 -0.006 0.000 0.340 208 Y C 0.768 176.863 175.900 0.325 0.000 0.997 208 Y CA -0.570 57.782 58.100 0.419 0.000 1.149 208 Y CB 1.710 40.412 38.460 0.404 0.000 1.171 208 Y HN 0.761 nan 8.280 nan 0.000 0.494 209 G N 4.160 112.813 108.800 -0.244 0.000 3.707 209 G HA2 0.325 4.282 3.960 -0.004 0.000 0.286 209 G HA3 0.325 4.282 3.960 -0.004 0.000 0.286 209 G C 0.445 175.029 174.900 -0.528 0.000 1.112 209 G CA 0.111 45.054 45.100 -0.261 0.000 0.861 209 G HN 0.980 nan 8.290 nan 0.000 0.534 210 G N 0.019 108.129 108.800 -1.150 0.000 2.510 210 G HA2 0.377 4.334 3.960 -0.004 0.000 0.280 210 G HA3 0.377 4.334 3.960 -0.004 0.000 0.280 210 G C 0.190 174.912 174.900 -0.296 0.000 1.386 210 G CA -0.124 44.474 45.100 -0.837 0.000 1.047 210 G HN 0.299 nan 8.290 nan 0.000 0.527 211 S N -0.627 115.010 115.700 -0.106 0.000 2.455 211 S HA 0.385 4.853 4.470 -0.004 0.000 0.278 211 S C -0.061 174.568 174.600 0.049 0.000 1.216 211 S CA -0.576 57.606 58.200 -0.030 0.000 1.055 211 S CB -0.490 62.688 63.200 -0.038 0.000 0.939 211 S HN 1.077 nan 8.310 nan 0.000 0.494 212 V N 3.264 123.170 119.914 -0.014 0.000 2.656 212 V HA 0.875 4.993 4.120 -0.004 0.000 0.307 212 V C 0.160 176.198 176.094 -0.094 0.000 1.051 212 V CA -0.642 61.603 62.300 -0.091 0.000 0.893 212 V CB 1.078 32.694 31.823 -0.343 0.000 0.999 212 V HN 0.897 nan 8.190 nan 0.000 0.426 213 T N 0.382 114.885 114.554 -0.085 0.000 2.927 213 T HA 0.646 4.994 4.350 -0.004 0.000 0.286 213 T C 1.302 175.964 174.700 -0.063 0.000 1.040 213 T CA 0.039 62.107 62.100 -0.053 0.000 1.010 213 T CB 1.539 70.391 68.868 -0.026 0.000 1.177 213 T HN 1.146 nan 8.240 nan 0.000 0.546 214 G N -0.100 108.682 108.800 -0.030 0.000 2.462 214 G HA2 -0.003 3.954 3.960 -0.004 0.000 0.220 214 G HA3 -0.003 3.954 3.960 -0.004 0.000 0.220 214 G C 1.530 176.419 174.900 -0.019 0.000 1.121 214 G CA 0.880 45.967 45.100 -0.021 0.000 0.758 214 G HN 1.120 nan 8.290 nan 0.000 0.559 215 A N 0.387 123.197 122.820 -0.017 0.000 1.975 215 A HA 0.118 4.435 4.320 -0.004 0.000 0.215 215 A C 2.571 180.150 177.584 -0.008 0.000 1.170 215 A CA 2.207 54.239 52.037 -0.009 0.000 0.656 215 A CB -0.522 18.474 19.000 -0.006 0.000 0.821 215 A HN 0.478 nan 8.150 nan 0.000 0.449 216 T N -2.837 111.706 114.554 -0.020 0.000 3.051 216 T HA -0.121 4.226 4.350 -0.004 0.000 0.255 216 T C 1.983 176.680 174.700 -0.005 0.000 1.085 216 T CA 1.096 63.189 62.100 -0.011 0.000 1.109 216 T CB -1.371 67.493 68.868 -0.007 0.000 0.921 216 T HN 0.799 nan 8.240 nan 0.000 0.488 217 C N 1.970 121.241 119.300 -0.048 0.000 2.413 217 C HA 0.046 4.503 4.460 -0.004 0.000 0.277 217 C C 2.524 177.622 174.990 0.180 0.000 1.265 217 C CA 0.556 59.560 59.018 -0.023 0.000 1.752 217 C CB -1.215 26.441 27.740 -0.141 0.000 1.998 217 C HN 0.455 nan 8.230 nan 0.000 0.489 218 K N 0.802 121.258 120.400 0.093 0.000 2.057 218 K HA -0.170 4.148 4.320 -0.004 0.000 0.206 218 K C 2.312 178.956 176.600 0.073 0.000 1.050 218 K CA 1.942 58.276 56.287 0.078 0.000 0.935 218 K CB -0.343 32.175 32.500 0.031 0.000 0.715 218 K HN 0.713 nan 8.250 nan 0.000 0.439 219 E N 0.910 121.145 120.200 0.059 0.000 2.107 219 E HA -0.116 4.231 4.350 -0.004 0.000 0.191 219 E C 1.966 178.595 176.600 0.049 0.000 0.982 219 E CA 0.526 56.949 56.400 0.039 0.000 0.809 219 E CB 0.119 29.833 29.700 0.022 0.000 0.756 219 E HN 0.185 nan 8.360 nan 0.000 0.459 220 L N 0.100 121.385 121.223 0.103 0.000 2.109 220 L HA -0.050 4.288 4.340 -0.004 0.000 0.207 220 L C 2.472 179.420 176.870 0.130 0.000 1.086 220 L CA 0.885 55.791 54.840 0.110 0.000 0.760 220 L CB -0.261 41.934 42.059 0.226 0.000 0.910 220 L HN 0.183 nan 8.230 nan 0.000 0.437 221 A N -1.242 121.715 122.820 0.229 0.000 2.119 221 A HA -0.076 4.242 4.320 -0.004 0.000 0.217 221 A C 2.306 179.896 177.584 0.011 0.000 1.153 221 A CA 1.199 53.312 52.037 0.126 0.000 0.692 221 A CB -0.263 18.836 19.000 0.165 0.000 0.799 221 A HN 0.319 nan 8.150 nan 0.000 0.458 222 S N 0.281 115.987 115.700 0.010 0.000 2.603 222 S HA 0.045 4.512 4.470 -0.004 0.000 0.220 222 S C 0.524 175.114 174.600 -0.018 0.000 0.967 222 S CA 0.017 58.208 58.200 -0.016 0.000 0.920 222 S CB -0.078 63.116 63.200 -0.010 0.000 0.773 222 S HN 0.548 nan 8.310 nan 0.000 0.529 223 Q N 1.438 121.222 119.800 -0.026 0.000 2.314 223 Q HA 0.195 4.532 4.340 -0.004 0.000 0.258 223 Q C -1.789 174.194 176.000 -0.028 0.000 0.954 223 Q CA -1.972 53.807 55.803 -0.040 0.000 0.890 223 Q CB 0.240 28.927 28.738 -0.085 0.000 1.210 223 Q HN 0.080 nan 8.270 nan 0.000 0.410 224 P HA -0.111 nan 4.420 nan 0.000 0.216 224 P C 0.063 177.376 177.300 0.021 0.000 1.150 224 P CA 1.278 64.381 63.100 0.005 0.000 0.837 224 P CB 0.419 32.125 31.700 0.010 0.000 0.786 225 D N -1.277 119.136 120.400 0.022 0.000 2.368 225 D HA 0.098 4.736 4.640 -0.004 0.000 0.218 225 D C -0.140 176.210 176.300 0.083 0.000 1.112 225 D CA 0.165 54.210 54.000 0.074 0.000 0.834 225 D CB 0.718 41.590 40.800 0.120 0.000 0.953 225 D HN 0.034 nan 8.370 nan 0.000 0.505 226 V N 1.877 121.759 119.914 -0.053 0.000 2.383 226 V HA 0.102 4.219 4.120 -0.004 0.000 0.275 226 V C 0.562 176.661 176.094 0.009 0.000 1.036 226 V CA -0.278 61.943 62.300 -0.131 0.000 0.889 226 V CB 2.005 33.655 31.823 -0.289 0.000 0.985 226 V HN -0.049 nan 8.190 nan 0.000 0.459 227 D N 3.697 124.117 120.400 0.033 0.000 2.440 227 D HA 0.419 5.057 4.640 -0.004 0.000 0.216 227 D C 0.769 176.926 176.300 -0.238 0.000 1.150 227 D CA 0.928 54.954 54.000 0.043 0.000 0.832 227 D CB 1.412 42.248 40.800 0.060 0.000 0.992 227 D HN 0.793 nan 8.370 nan 0.000 0.502 228 G N 0.080 108.571 108.800 -0.514 0.000 2.320 228 G HA2 0.153 4.111 3.960 -0.004 0.000 0.274 228 G HA3 0.153 4.111 3.960 -0.004 0.000 0.274 228 G C -1.680 172.735 174.900 -0.810 0.000 1.324 228 G CA -1.080 43.328 45.100 -1.153 0.000 0.957 228 G HN 0.059 nan 8.290 nan 0.000 0.481 229 F N -0.825 119.079 119.950 -0.077 0.000 2.588 229 F HA 0.704 5.227 4.527 -0.005 0.000 0.310 229 F C -0.251 175.615 175.800 0.109 0.000 1.082 229 F CA -0.921 57.131 58.000 0.087 0.000 0.929 229 F CB 2.395 41.460 39.000 0.108 0.000 1.254 229 F HN 0.449 nan 8.300 nan 0.000 0.455 230 L N 3.792 125.207 121.223 0.322 0.000 2.277 230 L HA 0.632 4.970 4.340 -0.004 0.000 0.284 230 L C -1.019 175.961 176.870 0.184 0.000 1.028 230 L CA -0.498 54.472 54.840 0.217 0.000 0.835 230 L CB 0.959 43.108 42.059 0.150 0.000 1.215 230 L HN 0.376 nan 8.230 nan 0.000 0.425 231 V N 5.591 125.625 119.914 0.201 0.000 2.439 231 V HA 0.613 4.731 4.120 -0.004 0.000 0.282 231 V C 0.961 177.115 176.094 0.099 0.000 1.039 231 V CA 0.110 62.506 62.300 0.159 0.000 0.913 231 V CB 0.780 32.765 31.823 0.269 0.000 0.983 231 V HN 0.862 nan 8.190 nan 0.000 0.460 232 G N 3.152 111.990 108.800 0.063 0.000 3.142 232 G HA2 0.262 4.220 3.960 -0.004 0.000 0.178 232 G HA3 0.262 4.220 3.960 -0.004 0.000 0.178 232 G C 1.403 176.324 174.900 0.034 0.000 1.941 232 G CA 0.478 45.608 45.100 0.050 0.000 0.902 232 G HN 0.915 nan 8.290 nan 0.000 0.517 233 G N 0.703 109.513 108.800 0.016 0.000 2.469 233 G HA2 0.018 3.975 3.960 -0.004 0.000 0.220 233 G HA3 0.018 3.975 3.960 -0.004 0.000 0.220 233 G C 1.916 176.809 174.900 -0.012 0.000 1.136 233 G CA 1.750 46.848 45.100 -0.003 0.000 0.759 233 G HN 0.833 nan 8.290 nan 0.000 0.562 234 A N 0.847 123.674 122.820 0.012 0.000 2.121 234 A HA 0.111 4.429 4.320 -0.004 0.000 0.218 234 A C 2.543 180.148 177.584 0.036 0.000 1.154 234 A CA 1.808 53.866 52.037 0.035 0.000 0.679 234 A CB -0.363 18.676 19.000 0.065 0.000 0.795 234 A HN 0.339 nan 8.150 nan 0.000 0.458 235 S N -0.045 115.627 115.700 -0.047 0.000 2.465 235 S HA -0.066 4.401 4.470 -0.004 0.000 0.241 235 S C 1.300 175.697 174.600 -0.339 0.000 1.000 235 S CA 1.237 59.254 58.200 -0.306 0.000 0.964 235 S CB -0.301 62.815 63.200 -0.140 0.000 0.763 235 S HN 0.564 nan 8.310 nan 0.000 0.512 236 L N -0.114 120.960 121.223 -0.248 0.000 2.640 236 L HA 0.258 4.595 4.340 -0.004 0.000 0.230 236 L C 0.473 177.224 176.870 -0.198 0.000 1.123 236 L CA 0.217 54.859 54.840 -0.330 0.000 0.900 236 L CB 0.064 41.946 42.059 -0.296 0.000 1.146 236 L HN 0.095 nan 8.230 nan 0.000 0.484 237 K N -0.335 120.008 120.400 -0.095 0.000 2.258 237 K HA 0.394 4.712 4.320 -0.004 0.000 0.236 237 K C -1.921 174.695 176.600 0.026 0.000 1.008 237 K CA -1.866 54.398 56.287 -0.039 0.000 0.869 237 K CB 0.824 33.313 32.500 -0.018 0.000 1.171 237 K HN -0.391 nan 8.250 nan 0.000 0.447 238 P HA -0.098 nan 4.420 nan 0.000 0.226 238 P C 0.561 177.912 177.300 0.085 0.000 1.153 238 P CA 0.931 64.067 63.100 0.061 0.000 0.777 238 P CB 0.224 31.941 31.700 0.028 0.000 0.794 239 E N -1.487 118.756 120.200 0.072 0.000 2.253 239 E HA -0.250 4.098 4.350 -0.004 0.000 0.202 239 E C 1.521 178.194 176.600 0.122 0.000 1.014 239 E CA 0.821 57.265 56.400 0.072 0.000 0.823 239 E CB -0.521 29.212 29.700 0.055 0.000 0.736 239 E HN 0.217 nan 8.360 nan 0.000 0.478 240 F N 0.357 120.311 119.950 0.006 0.000 2.171 240 F HA -0.207 4.317 4.527 -0.005 0.000 0.300 240 F C 1.993 177.818 175.800 0.042 0.000 1.090 240 F CA 0.993 59.010 58.000 0.028 0.000 1.293 240 F CB -0.227 38.801 39.000 0.047 0.000 1.013 240 F HN -0.158 nan 8.300 nan 0.000 0.486 241 V N 0.213 120.153 119.914 0.043 0.000 2.343 241 V HA -0.306 3.811 4.120 -0.004 0.000 0.247 241 V C 2.121 178.175 176.094 -0.067 0.000 1.051 241 V CA 2.096 64.371 62.300 -0.042 0.000 1.036 241 V CB -0.797 31.041 31.823 0.024 0.000 0.654 241 V HN 0.240 nan 8.190 nan 0.000 0.451 242 D N 0.290 120.673 120.400 -0.030 0.000 2.097 242 D HA -0.131 4.506 4.640 -0.004 0.000 0.195 242 D C 2.069 178.353 176.300 -0.026 0.000 0.989 242 D CA 1.422 55.410 54.000 -0.021 0.000 0.827 242 D CB -0.260 40.537 40.800 -0.005 0.000 0.966 242 D HN 0.420 nan 8.370 nan 0.000 0.456 243 I N 0.849 121.385 120.570 -0.058 0.000 2.286 243 I HA -0.219 3.948 4.170 -0.004 0.000 0.248 243 I C 2.393 178.529 176.117 0.032 0.000 1.115 243 I CA 0.645 61.930 61.300 -0.025 0.000 1.392 243 I CB -0.146 37.800 38.000 -0.089 0.000 1.065 243 I HN -0.046 nan 8.210 nan 0.000 0.418 244 I N 0.887 121.353 120.570 -0.174 0.000 2.335 244 I HA -0.297 3.870 4.170 -0.004 0.000 0.251 244 I C 1.260 177.402 176.117 0.042 0.000 1.129 244 I CA 1.336 62.568 61.300 -0.113 0.000 1.402 244 I CB -0.433 37.415 38.000 -0.253 0.000 1.069 244 I HN 0.344 nan 8.210 nan 0.000 0.424 245 N N 0.974 119.678 118.700 0.007 0.000 2.295 245 N HA 0.175 4.913 4.740 -0.004 0.000 0.221 245 N C 1.482 176.983 175.510 -0.015 0.000 1.129 245 N CA 0.426 53.472 53.050 -0.006 0.000 0.836 245 N CB 0.640 39.116 38.487 -0.019 0.000 1.040 245 N HN 0.248 nan 8.380 nan 0.000 0.494 246 A N 1.052 123.903 122.820 0.051 0.000 1.972 246 A HA -0.103 4.215 4.320 -0.004 0.000 0.219 246 A C 2.036 179.551 177.584 -0.116 0.000 1.169 246 A CA 1.152 53.225 52.037 0.061 0.000 0.635 246 A CB -0.113 19.099 19.000 0.354 0.000 0.810 246 A HN 0.092 nan 8.150 nan 0.000 0.446 247 K N -0.245 119.940 120.400 -0.357 0.000 2.458 247 K HA 0.052 4.369 4.320 -0.004 0.000 0.194 247 K C 0.113 176.577 176.600 -0.226 0.000 1.024 247 K CA 0.079 56.104 56.287 -0.436 0.000 1.108 247 K CB 0.070 32.082 32.500 -0.813 0.000 0.846 247 K HN 0.561 nan 8.250 nan 0.000 0.518 248 Q N 0.000 119.715 119.800 -0.141 0.000 2.315 248 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 248 Q CA 0.000 55.750 55.803 -0.088 0.000 1.022 248 Q CB 0.000 28.700 28.738 -0.063 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481