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 2fq1_1_A DATA FIRST_RESID 5 DATA SEQUENCE KLQAYALPES HDIPQNKVDW AFEPQRAALL IHDMQDYFVS FWGENCPMME DATA SEQUENCE QVIANIAALR DYCKQHNIPV YYTAQPKEQS DEDRALLNDM WGPGLTRSPE DATA SEQUENCE QQKVVDRLTP DADDTVLVKW RYSAFHRSPL EQMLKESGRN QLIITGVYAH DATA SEQUENCE IGCMTTATDA FMRDIKPFMV ADALADFSRD EHLMSLKYVA GRSGRVVMTE DATA SEQUENCE ELLPAPIPAS KAALREVILP LLDESDEPFD DDNLIDYGLD SVRMMALAAR DATA SEQUENCE WRKVHGDIDF VMLAKNPTID AWWKLLSRE 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 0.000 176.528 176.600 -0.121 0.000 0.988 5 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 5 K CB 0.000 32.501 32.500 0.002 0.000 1.064 6 L N 1.800 122.905 121.223 -0.198 0.000 2.334 6 L HA 0.869 5.209 4.340 0.001 0.000 0.276 6 L C 0.855 177.699 176.870 -0.043 0.000 1.014 6 L CA -1.246 53.423 54.840 -0.285 0.000 0.815 6 L CB 1.973 43.558 42.059 -0.790 0.000 1.268 6 L HN 1.069 nan 8.230 nan 0.000 0.428 7 Q N 1.693 121.567 119.800 0.124 0.000 2.256 7 Q HA 0.740 5.081 4.340 0.001 0.000 0.257 7 Q C -0.112 176.150 176.000 0.437 0.000 0.936 7 Q CA -0.422 55.529 55.803 0.246 0.000 0.903 7 Q CB 1.675 30.515 28.738 0.171 0.000 1.263 7 Q HN 0.791 nan 8.270 nan 0.000 0.440 8 A N 1.641 124.687 122.820 0.376 0.000 2.425 8 A HA 0.684 5.005 4.320 0.001 0.000 0.242 8 A C -0.153 177.557 177.584 0.210 0.000 1.077 8 A CA 0.285 52.451 52.037 0.216 0.000 0.781 8 A CB -0.105 18.936 19.000 0.067 0.000 1.020 8 A HN 1.606 nan 8.150 nan 0.000 0.494 9 Y N -1.921 118.466 120.300 0.145 0.000 2.669 9 Y HA 0.725 5.275 4.550 0.001 0.000 0.335 9 Y C 0.074 176.004 175.900 0.049 0.000 1.116 9 Y CA -1.214 56.944 58.100 0.097 0.000 1.081 9 Y CB 0.887 39.417 38.460 0.116 0.000 1.297 9 Y HN 0.822 nan 8.280 nan 0.000 0.484 10 A N 2.438 125.400 122.820 0.235 0.000 2.451 10 A HA 0.428 4.749 4.320 0.001 0.000 0.266 10 A C -0.265 177.404 177.584 0.142 0.000 1.119 10 A CA -0.463 51.642 52.037 0.113 0.000 0.786 10 A CB -0.726 18.328 19.000 0.090 0.000 1.061 10 A HN 0.736 nan 8.150 nan 0.000 0.503 11 L N 3.749 124.978 121.223 0.009 0.000 2.483 11 L HA 0.154 4.495 4.340 0.001 0.000 0.276 11 L C -1.775 175.052 176.870 -0.071 0.000 1.213 11 L CA -1.340 53.487 54.840 -0.022 0.000 0.843 11 L CB 0.194 42.221 42.059 -0.052 0.000 1.107 11 L HN 0.483 nan 8.230 nan 0.000 0.487 12 P HA 0.108 nan 4.420 nan 0.000 0.269 12 P C -1.007 176.190 177.300 -0.170 0.000 1.209 12 P CA -0.065 62.921 63.100 -0.191 0.000 0.776 12 P CB 0.604 32.165 31.700 -0.233 0.000 0.876 13 E N 0.316 120.351 120.200 -0.275 0.000 2.281 13 E HA 0.261 4.611 4.350 0.001 0.000 0.257 13 E C 1.000 177.405 176.600 -0.325 0.000 0.971 13 E CA -0.677 55.550 56.400 -0.289 0.000 0.839 13 E CB 0.773 30.279 29.700 -0.322 0.000 1.238 13 E HN 0.230 nan 8.360 nan 0.000 0.412 14 S N 0.917 116.508 115.700 -0.181 0.000 2.381 14 S HA -0.273 4.198 4.470 0.001 0.000 0.230 14 S C 1.725 176.268 174.600 -0.095 0.000 1.052 14 S CA 1.991 60.135 58.200 -0.094 0.000 1.068 14 S CB -0.710 62.480 63.200 -0.017 0.000 0.918 14 S HN 0.637 nan 8.310 nan 0.000 0.448 15 H N 0.585 119.642 119.070 -0.021 0.000 2.521 15 H HA 0.089 4.645 4.556 0.001 0.000 0.286 15 H C 0.579 175.892 175.328 -0.025 0.000 1.034 15 H CA 1.149 57.184 56.048 -0.023 0.000 1.278 15 H CB -0.345 29.405 29.762 -0.021 0.000 1.386 15 H HN 0.329 nan 8.280 nan 0.000 0.567 16 D N 1.285 121.515 120.400 -0.283 0.000 2.348 16 D HA 0.131 4.771 4.640 0.001 0.000 0.211 16 D C 0.620 176.866 176.300 -0.089 0.000 0.998 16 D CA 0.081 53.986 54.000 -0.157 0.000 0.873 16 D CB 0.519 41.182 40.800 -0.229 0.000 0.925 16 D HN 0.404 nan 8.370 nan 0.000 0.524 17 I N 3.111 123.632 120.570 -0.082 0.000 2.396 17 I HA 0.110 4.281 4.170 0.001 0.000 0.289 17 I C -2.030 174.064 176.117 -0.039 0.000 1.056 17 I CA -1.648 59.621 61.300 -0.052 0.000 1.365 17 I CB 0.788 38.760 38.000 -0.047 0.000 1.407 17 I HN -0.286 nan 8.210 nan 0.000 0.509 18 P HA 0.091 nan 4.420 nan 0.000 0.274 18 P C -0.753 176.513 177.300 -0.057 0.000 1.231 18 P CA -0.654 62.421 63.100 -0.042 0.000 0.790 18 P CB 0.479 32.152 31.700 -0.045 0.000 0.951 19 Q N 1.568 121.334 119.800 -0.056 0.000 2.263 19 Q HA -0.001 4.340 4.340 0.001 0.000 0.289 19 Q C -0.171 175.767 176.000 -0.103 0.000 1.061 19 Q CA 0.500 56.260 55.803 -0.070 0.000 0.927 19 Q CB -0.160 28.542 28.738 -0.061 0.000 1.154 19 Q HN 0.398 nan 8.270 nan 0.000 0.378 20 N N 3.427 122.050 118.700 -0.128 0.000 2.530 20 N HA -0.013 4.727 4.740 0.001 0.000 0.273 20 N C 0.435 175.821 175.510 -0.207 0.000 1.173 20 N CA -0.305 52.631 53.050 -0.190 0.000 0.967 20 N CB 0.893 39.240 38.487 -0.234 0.000 1.109 20 N HN 0.495 nan 8.380 nan 0.000 0.453 21 K N 0.732 120.989 120.400 -0.239 0.000 2.026 21 K HA -0.097 4.224 4.320 0.001 0.000 0.208 21 K C 0.889 177.321 176.600 -0.281 0.000 1.048 21 K CA 0.930 57.082 56.287 -0.225 0.000 0.929 21 K CB 0.029 32.399 32.500 -0.216 0.000 0.713 21 K HN 0.519 nan 8.250 nan 0.000 0.439 22 V N -1.084 118.553 119.914 -0.462 0.000 3.170 22 V HA 0.182 4.302 4.120 0.001 0.000 0.309 22 V C 0.096 175.850 176.094 -0.567 0.000 1.071 22 V CA -0.341 61.556 62.300 -0.672 0.000 1.063 22 V CB 1.506 32.473 31.823 -1.427 0.000 1.123 22 V HN 0.014 nan 8.190 nan 0.000 0.464 23 D N -0.472 119.628 120.400 -0.500 0.000 2.500 23 D HA 0.203 4.843 4.640 0.001 0.000 0.217 23 D C 0.039 176.344 176.300 0.009 0.000 1.159 23 D CA -0.145 53.746 54.000 -0.181 0.000 0.828 23 D CB 0.133 40.900 40.800 -0.055 0.000 1.039 23 D HN 0.636 nan 8.370 nan 0.000 0.512 24 W N 2.418 123.752 121.300 0.058 0.000 2.476 24 W HA 0.225 4.885 4.660 0.000 0.000 0.338 24 W C 0.788 177.482 176.519 0.291 0.000 1.328 24 W CA -1.103 56.336 57.345 0.157 0.000 1.300 24 W CB -0.931 28.628 29.460 0.165 0.000 1.252 24 W HN -0.090 nan 8.180 nan 0.000 0.568 25 A N 5.510 128.606 122.820 0.460 0.000 2.388 25 A HA 0.330 4.650 4.320 0.001 0.000 0.257 25 A C -0.683 177.158 177.584 0.428 0.000 1.095 25 A CA -0.665 51.598 52.037 0.376 0.000 0.791 25 A CB 0.145 19.276 19.000 0.218 0.000 1.029 25 A HN 0.526 nan 8.150 nan 0.000 0.489 26 F N 1.679 121.739 119.950 0.183 0.000 2.541 26 F HA 0.186 4.714 4.527 0.001 0.000 0.378 26 F C 0.469 176.237 175.800 -0.052 0.000 1.068 26 F CA 0.476 58.404 58.000 -0.120 0.000 1.199 26 F CB 0.409 39.264 39.000 -0.242 0.000 1.091 26 F HN 0.632 nan 8.300 nan 0.000 0.555 27 E N 8.512 128.293 120.200 -0.697 0.000 2.121 27 E HA 0.156 4.507 4.350 0.001 0.000 0.255 27 E C -1.962 174.119 176.600 -0.865 0.000 0.906 27 E CA -1.803 54.241 56.400 -0.593 0.000 0.745 27 E CB 1.246 30.794 29.700 -0.253 0.000 1.155 27 E HN 0.477 nan 8.360 nan 0.000 0.424 28 P HA -0.260 nan 4.420 nan 0.000 0.218 28 P C 1.064 178.202 177.300 -0.271 0.000 1.154 28 P CA 1.478 64.248 63.100 -0.549 0.000 0.872 28 P CB 0.275 31.847 31.700 -0.214 0.000 0.790 29 Q N -1.618 118.057 119.800 -0.208 0.000 2.369 29 Q HA -0.036 4.304 4.340 0.001 0.000 0.206 29 Q C 1.487 177.428 176.000 -0.099 0.000 0.963 29 Q CA 0.714 56.450 55.803 -0.113 0.000 0.894 29 Q CB 0.029 28.719 28.738 -0.080 0.000 0.965 29 Q HN 0.195 nan 8.270 nan 0.000 0.475 30 R N -0.780 119.634 120.500 -0.143 0.000 2.397 30 R HA 0.330 4.670 4.340 0.001 0.000 0.241 30 R C -0.038 176.224 176.300 -0.063 0.000 0.914 30 R CA 0.055 56.100 56.100 -0.092 0.000 1.071 30 R CB 0.618 30.862 30.300 -0.093 0.000 1.116 30 R HN 0.006 nan 8.270 nan 0.000 0.524 31 A N 0.639 123.408 122.820 -0.086 0.000 2.311 31 A HA 0.855 5.176 4.320 0.001 0.000 0.334 31 A C -0.670 176.973 177.584 0.099 0.000 1.139 31 A CA -0.333 51.718 52.037 0.024 0.000 0.830 31 A CB 1.363 20.404 19.000 0.068 0.000 1.234 31 A HN 0.189 nan 8.150 nan 0.000 0.483 32 A N 0.068 122.985 122.820 0.161 0.000 2.469 32 A HA 0.711 5.031 4.320 0.001 0.000 0.299 32 A C -1.333 176.370 177.584 0.198 0.000 1.098 32 A CA -0.487 51.672 52.037 0.203 0.000 0.737 32 A CB 1.272 20.448 19.000 0.294 0.000 1.312 32 A HN 1.665 nan 8.150 nan 0.000 0.414 33 L N 1.132 122.464 121.223 0.182 0.000 2.307 33 L HA 0.766 5.107 4.340 0.001 0.000 0.284 33 L C -1.176 175.764 176.870 0.116 0.000 1.023 33 L CA -0.592 54.318 54.840 0.116 0.000 0.810 33 L CB 1.397 43.486 42.059 0.050 0.000 1.231 33 L HN 0.668 nan 8.230 nan 0.000 0.423 34 L N 6.503 127.766 121.223 0.067 0.000 2.296 34 L HA 0.588 4.928 4.340 0.001 0.000 0.286 34 L C -0.954 175.892 176.870 -0.040 0.000 1.023 34 L CA -0.009 54.848 54.840 0.029 0.000 0.812 34 L CB 1.133 43.212 42.059 0.033 0.000 1.223 34 L HN 0.577 nan 8.230 nan 0.000 0.421 35 I N 5.531 126.013 120.570 -0.146 0.000 2.388 35 I HA 0.225 4.395 4.170 0.001 0.000 0.281 35 I C -0.452 175.643 176.117 -0.036 0.000 1.046 35 I CA -0.505 60.691 61.300 -0.174 0.000 1.187 35 I CB 0.467 38.173 38.000 -0.489 0.000 1.351 35 I HN 0.569 nan 8.210 nan 0.000 0.472 36 H N 7.464 126.486 119.070 -0.079 0.000 2.782 36 H HA 0.068 4.624 4.556 0.000 0.000 0.285 36 H C -0.323 174.956 175.328 -0.082 0.000 1.093 36 H CA 0.119 56.123 56.048 -0.072 0.000 1.410 36 H CB 0.671 30.379 29.762 -0.090 0.000 1.439 36 H HN 0.603 nan 8.280 nan 0.000 0.469 37 D N 4.320 124.562 120.400 -0.264 0.000 2.751 37 D HA -0.186 4.454 4.640 0.001 0.000 0.233 37 D C 0.296 176.606 176.300 0.017 0.000 1.149 37 D CA 0.421 54.294 54.000 -0.212 0.000 0.682 37 D CB -0.740 39.719 40.800 -0.569 0.000 1.068 37 D HN 0.616 nan 8.370 nan 0.000 0.429 38 M N 0.523 120.179 119.600 0.093 0.000 3.742 38 M HA 0.076 4.556 4.480 0.001 0.000 0.197 38 M C 0.655 177.067 176.300 0.187 0.000 1.417 38 M CA 0.555 55.938 55.300 0.139 0.000 1.653 38 M CB -0.560 32.109 32.600 0.115 0.000 1.079 38 M HN 0.057 nan 8.290 nan 0.000 0.558 39 Q N -0.376 119.593 119.800 0.282 0.000 2.212 39 Q HA 0.144 4.484 4.340 0.001 0.000 0.238 39 Q C 0.687 176.790 176.000 0.172 0.000 0.955 39 Q CA -0.745 55.187 55.803 0.216 0.000 0.906 39 Q CB 1.402 30.279 28.738 0.232 0.000 1.215 39 Q HN 0.244 nan 8.270 nan 0.000 0.478 40 D N 0.334 120.779 120.400 0.075 0.000 2.123 40 D HA -0.209 4.431 4.640 0.001 0.000 0.196 40 D C 1.483 177.771 176.300 -0.019 0.000 0.992 40 D CA 1.495 55.515 54.000 0.033 0.000 0.833 40 D CB -0.116 40.685 40.800 0.002 0.000 0.954 40 D HN 0.590 nan 8.370 nan 0.000 0.455 41 Y N 0.042 120.198 120.300 -0.240 0.000 2.256 41 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 41 Y C 1.772 177.475 175.900 -0.328 0.000 1.155 41 Y CA 1.437 59.286 58.100 -0.417 0.000 1.203 41 Y CB -0.188 37.916 38.460 -0.592 0.000 0.980 41 Y HN -0.140 nan 8.280 nan 0.000 0.530 42 F N -1.305 118.747 119.950 0.170 0.000 2.317 42 F HA -0.035 4.492 4.527 -0.000 0.000 0.293 42 F C 2.439 178.459 175.800 0.366 0.000 1.085 42 F CA 1.135 59.313 58.000 0.296 0.000 1.390 42 F CB -1.135 37.976 39.000 0.185 0.000 1.077 42 F HN 0.013 nan 8.300 nan 0.000 0.517 43 V N -3.107 117.069 119.914 0.436 0.000 3.129 43 V HA -0.019 4.101 4.120 0.001 0.000 0.259 43 V C 1.687 178.020 176.094 0.398 0.000 1.116 43 V CA 1.631 64.237 62.300 0.510 0.000 1.127 43 V CB -0.765 31.215 31.823 0.261 0.000 0.742 43 V HN 0.195 nan 8.190 nan 0.000 0.474 44 S N 0.166 115.922 115.700 0.092 0.000 2.603 44 S HA 0.223 4.694 4.470 0.001 0.000 0.229 44 S C 1.161 175.629 174.600 -0.220 0.000 0.972 44 S CA 0.862 59.005 58.200 -0.094 0.000 0.935 44 S CB -0.650 62.399 63.200 -0.252 0.000 0.769 44 S HN 0.758 nan 8.310 nan 0.000 0.536 45 F N -0.599 119.333 119.950 -0.030 0.000 2.780 45 F HA 0.112 4.639 4.527 0.001 0.000 0.299 45 F C 1.470 177.114 175.800 -0.261 0.000 1.146 45 F CA 0.113 57.979 58.000 -0.224 0.000 1.428 45 F CB 0.115 38.893 39.000 -0.369 0.000 1.115 45 F HN 0.391 nan 8.300 nan 0.000 0.583 46 W N 0.756 122.156 121.300 0.166 0.000 3.220 46 W HA 0.396 5.057 4.660 0.002 0.000 0.328 46 W C 1.109 177.659 176.519 0.051 0.000 1.205 46 W CA 0.927 58.341 57.345 0.114 0.000 1.773 46 W CB -0.470 29.052 29.460 0.104 0.000 1.086 46 W HN 0.065 nan 8.180 nan 0.000 0.622 47 G N 1.754 110.666 108.800 0.186 0.000 2.796 47 G HA2 -0.310 3.651 3.960 0.001 0.000 0.226 47 G HA3 -0.310 3.651 3.960 0.001 0.000 0.226 47 G C -0.458 174.499 174.900 0.096 0.000 1.381 47 G CA -0.594 44.563 45.100 0.095 0.000 0.867 47 G HN 0.140 nan 8.290 nan 0.000 0.552 48 E N 0.364 120.596 120.200 0.053 0.000 2.360 48 E HA 0.319 4.669 4.350 0.001 0.000 0.269 48 E C 0.605 177.229 176.600 0.040 0.000 1.022 48 E CA 0.091 56.513 56.400 0.037 0.000 0.887 48 E CB 0.099 29.810 29.700 0.019 0.000 0.990 48 E HN 0.568 nan 8.360 nan 0.000 0.426 49 N N 1.804 120.521 118.700 0.028 0.000 2.714 49 N HA -0.214 4.527 4.740 0.001 0.000 0.253 49 N C -1.205 174.315 175.510 0.017 0.000 1.024 49 N CA 0.467 53.526 53.050 0.015 0.000 0.726 49 N CB -1.668 36.825 38.487 0.010 0.000 0.908 49 N HN 0.350 nan 8.380 nan 0.000 0.542 50 C N 0.823 120.136 119.300 0.021 0.000 2.373 50 C HA 0.353 4.814 4.460 0.001 0.000 0.354 50 C C -0.523 174.432 174.990 -0.058 0.000 1.249 50 C CA -1.808 57.214 59.018 0.006 0.000 1.784 50 C CB 0.236 28.005 27.740 0.048 0.000 2.408 50 C HN 0.389 nan 8.230 nan 0.000 0.542 51 P HA -0.141 nan 4.420 nan 0.000 0.218 51 P C 1.855 179.084 177.300 -0.117 0.000 1.149 51 P CA 1.252 64.311 63.100 -0.069 0.000 0.817 51 P CB -0.147 31.526 31.700 -0.045 0.000 0.785 52 M N -1.569 117.932 119.600 -0.166 0.000 2.117 52 M HA -0.160 4.320 4.480 0.001 0.000 0.262 52 M C 1.638 177.743 176.300 -0.323 0.000 1.065 52 M CA 1.946 57.090 55.300 -0.261 0.000 1.114 52 M CB -0.356 32.023 32.600 -0.368 0.000 1.361 52 M HN -0.122 nan 8.290 nan 0.000 0.408 53 M N 0.128 119.505 119.600 -0.372 0.000 2.200 53 M HA -0.132 4.349 4.480 0.001 0.000 0.265 53 M C 1.746 177.926 176.300 -0.200 0.000 1.066 53 M CA 1.623 56.699 55.300 -0.372 0.000 1.127 53 M CB -1.336 31.028 32.600 -0.393 0.000 1.379 53 M HN 0.323 nan 8.290 nan 0.000 0.420 54 E N -0.382 119.735 120.200 -0.138 0.000 2.110 54 E HA -0.252 4.098 4.350 0.001 0.000 0.193 54 E C 2.048 178.597 176.600 -0.085 0.000 0.988 54 E CA 1.088 57.435 56.400 -0.087 0.000 0.804 54 E CB -0.110 29.552 29.700 -0.062 0.000 0.745 54 E HN 0.374 nan 8.360 nan 0.000 0.458 55 Q N 0.728 120.467 119.800 -0.102 0.000 2.050 55 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 55 Q C 2.135 178.082 176.000 -0.088 0.000 0.980 55 Q CA 1.327 57.078 55.803 -0.088 0.000 0.840 55 Q CB -0.272 28.410 28.738 -0.093 0.000 0.898 55 Q HN 0.121 nan 8.270 nan 0.000 0.424 56 V N 0.402 120.242 119.914 -0.123 0.000 2.255 56 V HA -0.281 3.840 4.120 0.001 0.000 0.247 56 V C 2.267 178.314 176.094 -0.079 0.000 1.051 56 V CA 2.014 64.248 62.300 -0.110 0.000 1.018 56 V CB -0.579 31.140 31.823 -0.172 0.000 0.641 56 V HN 0.395 nan 8.190 nan 0.000 0.445 57 I N 0.363 120.884 120.570 -0.080 0.000 2.226 57 I HA -0.253 3.917 4.170 0.001 0.000 0.245 57 I C 2.646 178.746 176.117 -0.027 0.000 1.100 57 I CA 1.508 62.781 61.300 -0.044 0.000 1.374 57 I CB -0.604 37.373 38.000 -0.037 0.000 1.057 57 I HN 0.300 nan 8.210 nan 0.000 0.413 58 A N 0.901 123.701 122.820 -0.034 0.000 1.933 58 A HA -0.208 4.112 4.320 0.001 0.000 0.218 58 A C 2.050 179.623 177.584 -0.019 0.000 1.175 58 A CA 1.863 53.886 52.037 -0.024 0.000 0.628 58 A CB -0.594 18.388 19.000 -0.031 0.000 0.814 58 A HN 0.421 nan 8.150 nan 0.000 0.444 59 N N 0.165 118.848 118.700 -0.028 0.000 2.171 59 N HA -0.047 4.693 4.740 0.001 0.000 0.184 59 N C 1.661 177.161 175.510 -0.017 0.000 1.021 59 N CA 1.438 54.473 53.050 -0.025 0.000 0.854 59 N CB -0.422 38.047 38.487 -0.031 0.000 0.994 59 N HN 0.568 nan 8.380 nan 0.000 0.426 60 I N 1.094 121.652 120.570 -0.019 0.000 2.226 60 I HA -0.219 3.952 4.170 0.001 0.000 0.245 60 I C 2.320 178.437 176.117 0.001 0.000 1.100 60 I CA 0.957 62.248 61.300 -0.016 0.000 1.374 60 I CB -0.376 37.609 38.000 -0.024 0.000 1.057 60 I HN 0.046 nan 8.210 nan 0.000 0.413 61 A N 0.983 123.809 122.820 0.010 0.000 1.902 61 A HA -0.171 4.149 4.320 0.001 0.000 0.217 61 A C 2.594 180.201 177.584 0.038 0.000 1.181 61 A CA 1.908 53.961 52.037 0.027 0.000 0.623 61 A CB -0.866 18.148 19.000 0.024 0.000 0.818 61 A HN 0.430 nan 8.150 nan 0.000 0.443 62 A N -0.197 122.640 122.820 0.030 0.000 1.892 62 A HA -0.128 4.192 4.320 0.001 0.000 0.218 62 A C 2.210 179.843 177.584 0.080 0.000 1.188 62 A CA 1.695 53.758 52.037 0.044 0.000 0.631 62 A CB -0.696 18.314 19.000 0.016 0.000 0.822 62 A HN 0.488 nan 8.150 nan 0.000 0.447 63 L N -1.292 119.967 121.223 0.060 0.000 2.017 63 L HA -0.182 4.159 4.340 0.001 0.000 0.208 63 L C 2.824 179.778 176.870 0.141 0.000 1.073 63 L CA 1.809 56.710 54.840 0.103 0.000 0.745 63 L CB -0.474 41.605 42.059 0.034 0.000 0.894 63 L HN 0.498 nan 8.230 nan 0.000 0.432 64 R N 0.250 120.792 120.500 0.070 0.000 2.083 64 R HA -0.196 4.145 4.340 0.001 0.000 0.237 64 R C 1.879 178.220 176.300 0.068 0.000 1.137 64 R CA 2.050 58.178 56.100 0.048 0.000 0.951 64 R CB -0.177 30.136 30.300 0.022 0.000 0.851 64 R HN 0.292 nan 8.270 nan 0.000 0.434 65 D N -0.323 120.129 120.400 0.088 0.000 2.092 65 D HA -0.222 4.419 4.640 0.001 0.000 0.193 65 D C 1.615 177.996 176.300 0.135 0.000 0.994 65 D CA 1.486 55.541 54.000 0.092 0.000 0.828 65 D CB -0.678 40.177 40.800 0.092 0.000 0.963 65 D HN 0.314 nan 8.370 nan 0.000 0.450 66 Y N 1.308 121.659 120.300 0.085 0.000 2.114 66 Y HA -0.332 4.218 4.550 0.001 0.000 0.282 66 Y C 2.356 178.377 175.900 0.202 0.000 1.165 66 Y CA 1.313 59.507 58.100 0.157 0.000 1.148 66 Y CB -0.740 37.771 38.460 0.086 0.000 0.972 66 Y HN 0.028 nan 8.280 nan 0.000 0.504 67 C N 1.128 120.353 119.300 -0.124 0.000 2.436 67 C HA -0.183 4.277 4.460 0.001 0.000 0.277 67 C C 2.689 177.600 174.990 -0.131 0.000 1.241 67 C CA 1.668 60.565 59.018 -0.202 0.000 1.721 67 C CB -1.039 26.684 27.740 -0.027 0.000 2.043 67 C HN 0.588 nan 8.230 nan 0.000 0.472 68 K N 0.351 120.715 120.400 -0.060 0.000 2.044 68 K HA -0.278 4.042 4.320 0.001 0.000 0.210 68 K C 2.182 178.733 176.600 -0.082 0.000 1.049 68 K CA 1.816 58.071 56.287 -0.053 0.000 0.927 68 K CB -0.441 32.047 32.500 -0.020 0.000 0.713 68 K HN 0.586 nan 8.250 nan 0.000 0.443 69 Q N 0.357 120.105 119.800 -0.087 0.000 2.181 69 Q HA -0.191 4.149 4.340 0.001 0.000 0.205 69 Q C 0.934 176.725 176.000 -0.348 0.000 0.980 69 Q CA 1.408 57.104 55.803 -0.178 0.000 0.862 69 Q CB 0.125 28.784 28.738 -0.131 0.000 0.905 69 Q HN 0.490 nan 8.270 nan 0.000 0.429 70 H N -0.111 118.826 119.070 -0.221 0.000 2.487 70 H HA 0.153 4.709 4.556 0.001 0.000 0.290 70 H C -0.219 175.005 175.328 -0.174 0.000 1.081 70 H CA -0.039 55.873 56.048 -0.228 0.000 1.116 70 H CB 0.496 30.015 29.762 -0.405 0.000 1.560 70 H HN 0.338 nan 8.280 nan 0.000 0.548 71 N N 0.860 119.513 118.700 -0.077 0.000 2.735 71 N HA -0.184 4.556 4.740 0.001 0.000 0.248 71 N C -0.364 175.117 175.510 -0.047 0.000 1.083 71 N CA 0.575 53.590 53.050 -0.058 0.000 0.703 71 N CB -1.769 36.690 38.487 -0.046 0.000 1.005 71 N HN 0.475 nan 8.380 nan 0.000 0.550 72 I N 1.581 122.115 120.570 -0.060 0.000 2.297 72 I HA 0.210 4.380 4.170 0.001 0.000 0.291 72 I C -1.723 174.380 176.117 -0.024 0.000 1.033 72 I CA -1.748 59.535 61.300 -0.029 0.000 1.253 72 I CB 1.070 39.058 38.000 -0.020 0.000 1.396 72 I HN -0.198 nan 8.210 nan 0.000 0.476 73 P HA 0.003 nan 4.420 nan 0.000 0.265 73 P C -0.587 176.654 177.300 -0.099 0.000 1.187 73 P CA 0.051 63.097 63.100 -0.091 0.000 0.766 73 P CB 0.840 32.486 31.700 -0.090 0.000 0.820 74 V N 4.612 124.407 119.914 -0.197 0.000 2.417 74 V HA 0.302 4.422 4.120 0.001 0.000 0.291 74 V C -0.369 175.564 176.094 -0.268 0.000 1.024 74 V CA -0.404 61.809 62.300 -0.145 0.000 0.861 74 V CB 0.617 32.388 31.823 -0.086 0.000 0.985 74 V HN 0.388 nan 8.190 nan 0.000 0.436 75 Y N 3.564 123.823 120.300 -0.068 0.000 2.377 75 Y HA 0.665 5.215 4.550 0.001 0.000 0.339 75 Y C -0.436 175.387 175.900 -0.128 0.000 1.011 75 Y CA -0.681 57.406 58.100 -0.021 0.000 1.093 75 Y CB 1.705 40.146 38.460 -0.032 0.000 1.201 75 Y HN 0.523 nan 8.280 nan 0.000 0.455 76 Y N 0.351 120.721 120.300 0.117 0.000 2.420 76 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 76 Y C 0.279 176.192 175.900 0.022 0.000 1.094 76 Y CA -1.229 56.902 58.100 0.051 0.000 1.126 76 Y CB 1.945 40.414 38.460 0.015 0.000 1.217 76 Y HN 0.536 nan 8.280 nan 0.000 0.462 77 T N -0.366 114.249 114.554 0.101 0.000 2.823 77 T HA 0.892 5.242 4.350 0.001 0.000 0.279 77 T C -0.660 174.024 174.700 -0.025 0.000 0.998 77 T CA -0.865 61.224 62.100 -0.018 0.000 0.994 77 T CB 1.442 70.213 68.868 -0.161 0.000 0.960 77 T HN 0.826 nan 8.240 nan 0.000 0.448 78 A N 3.122 125.916 122.820 -0.043 0.000 2.353 78 A HA 0.580 4.900 4.320 0.001 0.000 0.299 78 A C -0.238 177.282 177.584 -0.107 0.000 1.089 78 A CA -0.977 51.037 52.037 -0.037 0.000 0.736 78 A CB 1.114 20.096 19.000 -0.030 0.000 1.195 78 A HN 0.848 nan 8.150 nan 0.000 0.447 79 Q N 3.471 123.241 119.800 -0.049 0.000 2.297 79 Q HA 0.278 4.618 4.340 0.001 0.000 0.267 79 Q C -2.198 173.691 176.000 -0.185 0.000 1.006 79 Q CA -1.595 54.136 55.803 -0.120 0.000 0.896 79 Q CB 0.887 29.665 28.738 0.065 0.000 1.186 79 Q HN 0.512 nan 8.270 nan 0.000 0.392 80 P HA -0.019 nan 4.420 nan 0.000 0.271 80 P C 0.117 177.299 177.300 -0.197 0.000 1.218 80 P CA 0.102 63.013 63.100 -0.315 0.000 0.780 80 P CB 0.777 32.160 31.700 -0.530 0.000 0.901 81 K N 3.057 123.376 120.400 -0.134 0.000 2.026 81 K HA -0.121 4.199 4.320 0.001 0.000 0.208 81 K C 1.072 177.630 176.600 -0.070 0.000 1.048 81 K CA 1.437 57.661 56.287 -0.105 0.000 0.929 81 K CB -0.765 31.685 32.500 -0.082 0.000 0.713 81 K HN 0.635 nan 8.250 nan 0.000 0.439 82 E N 1.043 121.221 120.200 -0.038 0.000 2.146 82 E HA 0.317 4.668 4.350 0.001 0.000 0.282 82 E C -0.998 175.648 176.600 0.077 0.000 0.989 82 E CA -0.325 56.086 56.400 0.018 0.000 0.799 82 E CB 1.392 31.114 29.700 0.036 0.000 1.088 82 E HN 0.517 nan 8.360 nan 0.000 0.397 83 Q N 1.334 121.202 119.800 0.113 0.000 2.294 83 Q HA 0.217 4.558 4.340 0.001 0.000 0.264 83 Q C -0.510 175.597 176.000 0.177 0.000 0.992 83 Q CA -0.538 55.408 55.803 0.239 0.000 0.747 83 Q CB 2.004 30.880 28.738 0.231 0.000 1.262 83 Q HN 0.631 nan 8.270 nan 0.000 0.452 84 S N 1.022 116.823 115.700 0.168 0.000 2.576 84 S HA 0.030 4.501 4.470 0.001 0.000 0.272 84 S C 0.433 175.084 174.600 0.084 0.000 1.352 84 S CA -0.195 58.062 58.200 0.094 0.000 1.021 84 S CB 0.774 64.009 63.200 0.059 0.000 0.887 84 S HN 0.499 nan 8.310 nan 0.000 0.542 85 D N 1.121 121.555 120.400 0.058 0.000 2.158 85 D HA -0.107 4.533 4.640 0.001 0.000 0.197 85 D C 1.750 178.072 176.300 0.037 0.000 0.995 85 D CA 1.759 55.789 54.000 0.050 0.000 0.846 85 D CB -0.354 40.467 40.800 0.037 0.000 0.941 85 D HN 0.821 nan 8.370 nan 0.000 0.456 86 E N 0.322 120.532 120.200 0.017 0.000 2.077 86 E HA -0.144 4.206 4.350 0.001 0.000 0.193 86 E C 1.344 177.928 176.600 -0.027 0.000 0.989 86 E CA 1.278 57.673 56.400 -0.009 0.000 0.800 86 E CB 0.055 29.739 29.700 -0.026 0.000 0.746 86 E HN 0.184 nan 8.360 nan 0.000 0.452 87 D N -0.776 119.606 120.400 -0.031 0.000 2.120 87 D HA -0.087 4.554 4.640 0.001 0.000 0.202 87 D C 1.958 178.297 176.300 0.066 0.000 0.972 87 D CA 0.808 54.753 54.000 -0.091 0.000 0.837 87 D CB -0.308 40.373 40.800 -0.198 0.000 0.989 87 D HN 0.068 nan 8.370 nan 0.000 0.469 88 R N 0.558 121.151 120.500 0.155 0.000 2.096 88 R HA -0.036 4.305 4.340 0.001 0.000 0.235 88 R C 1.273 177.640 176.300 0.111 0.000 1.127 88 R CA 1.221 57.429 56.100 0.180 0.000 0.968 88 R CB -0.043 30.359 30.300 0.169 0.000 0.861 88 R HN 0.105 nan 8.270 nan 0.000 0.440 89 A N -0.188 122.675 122.820 0.071 0.000 5.391 89 A HA -0.335 3.985 4.320 0.001 0.000 0.315 89 A C 1.144 178.758 177.584 0.051 0.000 1.874 89 A CA 1.619 53.683 52.037 0.045 0.000 0.714 89 A CB -1.691 17.325 19.000 0.026 0.000 1.335 89 A HN 0.309 nan 8.150 nan 0.000 0.382 90 L N 0.036 121.282 121.223 0.038 0.000 2.465 90 L HA -0.031 4.309 4.340 0.001 0.000 0.224 90 L C 2.422 179.328 176.870 0.059 0.000 1.145 90 L CA 0.972 55.832 54.840 0.033 0.000 0.834 90 L CB -0.487 41.580 42.059 0.015 0.000 0.944 90 L HN 0.592 nan 8.230 nan 0.000 0.451 91 L N -0.329 120.952 121.223 0.097 0.000 2.131 91 L HA -0.222 4.119 4.340 0.001 0.000 0.210 91 L C 2.018 179.017 176.870 0.215 0.000 1.092 91 L CA 1.407 56.369 54.840 0.203 0.000 0.759 91 L CB -0.518 41.669 42.059 0.213 0.000 0.903 91 L HN 0.399 nan 8.230 nan 0.000 0.435 92 N N -0.239 118.545 118.700 0.141 0.000 2.120 92 N HA -0.189 4.551 4.740 0.001 0.000 0.188 92 N C 1.219 176.778 175.510 0.082 0.000 1.024 92 N CA 1.340 54.462 53.050 0.120 0.000 0.852 92 N CB 0.036 38.575 38.487 0.088 0.000 1.003 92 N HN 0.301 nan 8.380 nan 0.000 0.424 93 D N 0.070 120.497 120.400 0.046 0.000 2.178 93 D HA -0.126 4.515 4.640 0.001 0.000 0.202 93 D C 1.655 177.922 176.300 -0.056 0.000 0.974 93 D CA 0.904 54.905 54.000 0.001 0.000 0.841 93 D CB -0.015 40.780 40.800 -0.008 0.000 0.953 93 D HN 0.200 nan 8.370 nan 0.000 0.478 94 M N -1.859 117.691 119.600 -0.083 0.000 2.357 94 M HA 0.107 4.587 4.480 0.001 0.000 0.266 94 M C 0.363 176.323 176.300 -0.567 0.000 1.095 94 M CA 1.145 56.232 55.300 -0.355 0.000 1.156 94 M CB 0.214 32.589 32.600 -0.375 0.000 1.365 94 M HN 0.085 nan 8.290 nan 0.000 0.447 95 W N -0.503 120.858 121.300 0.102 0.000 2.534 95 W HA 0.575 5.237 4.660 0.004 0.000 0.339 95 W C 1.096 177.679 176.519 0.106 0.000 0.961 95 W CA 0.157 57.572 57.345 0.117 0.000 1.545 95 W CB -0.272 29.295 29.460 0.178 0.000 1.104 95 W HN 0.454 nan 8.180 nan 0.000 0.538 96 G N 2.252 111.190 108.800 0.229 0.000 2.598 96 G HA2 -0.308 3.652 3.960 0.001 0.000 0.244 96 G HA3 -0.308 3.652 3.960 0.001 0.000 0.244 96 G C -1.179 173.837 174.900 0.193 0.000 1.302 96 G CA -0.028 45.176 45.100 0.173 0.000 0.903 96 G HN -0.046 nan 8.290 nan 0.000 0.575 97 P HA 0.072 nan 4.420 nan 0.000 0.222 97 P C 1.747 179.103 177.300 0.094 0.000 1.147 97 P CA 2.676 65.838 63.100 0.104 0.000 0.790 97 P CB -0.431 31.309 31.700 0.066 0.000 0.780 98 G N 1.253 110.154 108.800 0.168 0.000 2.583 98 G HA2 -0.352 3.608 3.960 0.001 0.000 0.292 98 G HA3 -0.352 3.608 3.960 0.001 0.000 0.292 98 G C 0.669 175.387 174.900 -0.304 0.000 1.203 98 G CA 0.522 45.718 45.100 0.160 0.000 0.987 98 G HN 0.462 nan 8.290 nan 0.000 0.554 99 L N 0.461 121.307 121.223 -0.628 0.000 2.376 99 L HA 0.229 4.569 4.340 0.001 0.000 0.219 99 L C 2.836 179.386 176.870 -0.534 0.000 1.133 99 L CA 3.117 57.261 54.840 -1.159 0.000 0.816 99 L CB -1.268 40.249 42.059 -0.903 0.000 0.933 99 L HN 1.207 nan 8.230 nan 0.000 0.449 100 T N -2.682 111.714 114.554 -0.262 0.000 2.977 100 T HA -0.104 4.246 4.350 0.001 0.000 0.271 100 T C 1.643 176.277 174.700 -0.110 0.000 1.105 100 T CA 1.025 63.043 62.100 -0.136 0.000 1.116 100 T CB -0.472 68.369 68.868 -0.045 0.000 0.878 100 T HN 0.578 nan 8.240 nan 0.000 0.509 101 R N 0.674 121.100 120.500 -0.124 0.000 2.468 101 R HA 0.306 4.646 4.340 0.001 0.000 0.280 101 R C 0.099 176.353 176.300 -0.076 0.000 0.963 101 R CA -0.014 56.046 56.100 -0.066 0.000 1.083 101 R CB 0.616 30.909 30.300 -0.012 0.000 1.200 101 R HN 0.299 nan 8.270 nan 0.000 0.541 102 S N 0.733 116.337 115.700 -0.160 0.000 2.665 102 S HA 0.209 4.679 4.470 0.001 0.000 0.235 102 S C -2.210 172.304 174.600 -0.144 0.000 1.084 102 S CA -0.774 57.355 58.200 -0.119 0.000 1.151 102 S CB 1.289 64.455 63.200 -0.056 0.000 1.151 102 S HN 0.007 nan 8.310 nan 0.000 0.461 103 P HA -0.167 nan 4.420 nan 0.000 0.221 103 P C 1.672 178.923 177.300 -0.081 0.000 1.145 103 P CA 0.959 63.994 63.100 -0.107 0.000 0.795 103 P CB 0.084 31.739 31.700 -0.074 0.000 0.775 104 E N 0.207 120.370 120.200 -0.062 0.000 2.418 104 E HA -0.177 4.173 4.350 0.001 0.000 0.197 104 E C 1.022 177.595 176.600 -0.044 0.000 1.026 104 E CA 1.050 57.423 56.400 -0.045 0.000 0.862 104 E CB -0.743 28.937 29.700 -0.033 0.000 0.799 104 E HN 0.371 nan 8.360 nan 0.000 0.518 105 Q N 0.146 119.915 119.800 -0.051 0.000 2.217 105 Q HA 0.108 4.449 4.340 0.001 0.000 0.226 105 Q C 1.263 177.234 176.000 -0.049 0.000 0.875 105 Q CA -0.165 55.618 55.803 -0.033 0.000 0.974 105 Q CB 0.549 29.295 28.738 0.013 0.000 1.079 105 Q HN 0.239 nan 8.270 nan 0.000 0.463 106 Q N 0.861 120.623 119.800 -0.063 0.000 2.402 106 Q HA 0.019 4.360 4.340 0.001 0.000 0.206 106 Q C 0.339 176.319 176.000 -0.033 0.000 0.919 106 Q CA 0.375 56.140 55.803 -0.064 0.000 0.923 106 Q CB 0.380 29.070 28.738 -0.080 0.000 1.048 106 Q HN 0.244 nan 8.270 nan 0.000 0.515 107 K N 0.501 120.883 120.400 -0.030 0.000 2.258 107 K HA 0.294 4.614 4.320 0.001 0.000 0.264 107 K C -0.044 176.553 176.600 -0.006 0.000 1.007 107 K CA -0.182 56.087 56.287 -0.030 0.000 0.941 107 K CB 0.188 32.667 32.500 -0.035 0.000 0.966 107 K HN 0.069 nan 8.250 nan 0.000 0.480 108 V N 2.498 122.398 119.914 -0.023 0.000 2.763 108 V HA 0.076 4.197 4.120 0.001 0.000 0.306 108 V C 1.029 177.135 176.094 0.021 0.000 1.059 108 V CA -0.339 61.969 62.300 0.013 0.000 1.138 108 V CB 0.831 32.624 31.823 -0.049 0.000 0.940 108 V HN 0.781 nan 8.190 nan 0.000 0.489 109 V N 2.001 121.949 119.914 0.057 0.000 2.752 109 V HA 0.002 4.122 4.120 0.001 0.000 0.306 109 V C 1.230 177.341 176.094 0.027 0.000 1.099 109 V CA -0.114 62.213 62.300 0.044 0.000 1.240 109 V CB -0.242 31.614 31.823 0.055 0.000 0.887 109 V HN 0.857 nan 8.190 nan 0.000 0.499 110 D N 3.028 123.436 120.400 0.013 0.000 2.191 110 D HA -0.234 4.406 4.640 0.001 0.000 0.190 110 D C 1.976 178.284 176.300 0.012 0.000 1.007 110 D CA 2.552 56.555 54.000 0.005 0.000 0.865 110 D CB -0.161 40.640 40.800 0.001 0.000 0.929 110 D HN 0.807 nan 8.370 nan 0.000 0.447 111 R N -0.084 120.428 120.500 0.020 0.000 2.313 111 R HA 0.165 4.505 4.340 0.001 0.000 0.199 111 R C 1.085 177.411 176.300 0.044 0.000 0.958 111 R CA 0.374 56.488 56.100 0.023 0.000 1.047 111 R CB -0.029 30.279 30.300 0.013 0.000 0.955 111 R HN 0.196 nan 8.270 nan 0.000 0.481 112 L N 0.250 121.514 121.223 0.067 0.000 3.014 112 L HA 0.286 4.627 4.340 0.001 0.000 0.263 112 L C -0.202 176.751 176.870 0.138 0.000 1.207 112 L CA -0.366 54.555 54.840 0.135 0.000 1.017 112 L CB 0.675 42.844 42.059 0.183 0.000 1.360 112 L HN -0.029 nan 8.230 nan 0.000 0.560 113 T N 2.917 117.491 114.554 0.034 0.000 2.765 113 T HA 0.006 4.356 4.350 0.001 0.000 0.275 113 T C -2.134 172.515 174.700 -0.086 0.000 1.007 113 T CA -0.462 61.608 62.100 -0.050 0.000 1.175 113 T CB -0.125 68.721 68.868 -0.036 0.000 0.993 113 T HN 0.019 nan 8.240 nan 0.000 0.510 114 P HA 0.246 nan 4.420 nan 0.000 0.271 114 P C -0.317 176.904 177.300 -0.132 0.000 1.218 114 P CA -0.538 62.375 63.100 -0.311 0.000 0.780 114 P CB 0.565 31.889 31.700 -0.626 0.000 0.901 115 D N 0.141 120.505 120.400 -0.060 0.000 2.588 115 D HA 0.459 5.099 4.640 0.001 0.000 0.268 115 D C 0.790 177.061 176.300 -0.048 0.000 1.176 115 D CA -0.902 53.070 54.000 -0.046 0.000 1.080 115 D CB 0.012 40.799 40.800 -0.022 0.000 1.186 115 D HN 0.172 nan 8.370 nan 0.000 0.619 116 A N -0.714 122.082 122.820 -0.039 0.000 2.119 116 A HA -0.060 4.260 4.320 0.001 0.000 0.217 116 A C 1.216 178.780 177.584 -0.034 0.000 1.153 116 A CA 0.861 52.875 52.037 -0.037 0.000 0.692 116 A CB -0.561 18.420 19.000 -0.031 0.000 0.799 116 A HN 0.523 nan 8.150 nan 0.000 0.458 117 D N 0.759 121.140 120.400 -0.031 0.000 2.349 117 D HA 0.021 4.661 4.640 0.001 0.000 0.224 117 D C -0.365 175.905 176.300 -0.049 0.000 1.029 117 D CA 0.390 54.367 54.000 -0.038 0.000 0.879 117 D CB 0.084 40.864 40.800 -0.033 0.000 0.906 117 D HN 0.410 nan 8.370 nan 0.000 0.528 118 D N -0.036 120.348 120.400 -0.027 0.000 2.385 118 D HA 0.267 4.907 4.640 0.001 0.000 0.254 118 D C 0.078 176.353 176.300 -0.041 0.000 1.053 118 D CA -0.093 53.901 54.000 -0.010 0.000 0.992 118 D CB 1.360 42.260 40.800 0.166 0.000 1.145 118 D HN -0.263 nan 8.370 nan 0.000 0.523 119 T N 0.311 114.825 114.554 -0.067 0.000 2.786 119 T HA 0.392 4.742 4.350 0.001 0.000 0.283 119 T C -0.242 174.536 174.700 0.131 0.000 0.992 119 T CA -0.612 61.468 62.100 -0.032 0.000 0.954 119 T CB 1.175 69.938 68.868 -0.175 0.000 0.934 119 T HN 0.005 nan 8.240 nan 0.000 0.440 120 V N 5.468 125.439 119.914 0.094 0.000 2.347 120 V HA 0.424 4.545 4.120 0.001 0.000 0.280 120 V C -0.064 176.081 176.094 0.084 0.000 1.021 120 V CA -0.795 61.565 62.300 0.099 0.000 0.847 120 V CB 0.864 32.676 31.823 -0.018 0.000 0.990 120 V HN 0.738 nan 8.190 nan 0.000 0.444 121 L N 4.906 126.191 121.223 0.102 0.000 2.307 121 L HA 0.524 4.864 4.340 0.001 0.000 0.282 121 L C -0.099 176.770 176.870 -0.002 0.000 1.051 121 L CA -0.899 53.979 54.840 0.064 0.000 0.804 121 L CB 1.866 43.964 42.059 0.065 0.000 1.197 121 L HN 0.340 nan 8.230 nan 0.000 0.431 122 V N 2.592 122.492 119.914 -0.024 0.000 2.521 122 V HA 0.038 4.159 4.120 0.001 0.000 0.286 122 V C 0.288 176.264 176.094 -0.198 0.000 1.034 122 V CA -0.126 62.077 62.300 -0.160 0.000 1.045 122 V CB 0.813 32.534 31.823 -0.171 0.000 0.974 122 V HN 0.552 nan 8.190 nan 0.000 0.480 123 K N 4.152 124.375 120.400 -0.295 0.000 2.281 123 K HA 0.317 4.638 4.320 0.001 0.000 0.272 123 K C -0.283 176.158 176.600 -0.265 0.000 1.048 123 K CA -0.121 56.054 56.287 -0.186 0.000 0.898 123 K CB 0.603 33.005 32.500 -0.163 0.000 1.128 123 K HN 0.615 nan 8.250 nan 0.000 0.460 124 W N 3.428 124.750 121.300 0.037 0.000 2.907 124 W HA 0.262 4.922 4.660 -0.000 0.000 0.271 124 W C 0.315 176.844 176.519 0.015 0.000 1.253 124 W CA -0.374 56.993 57.345 0.037 0.000 1.501 124 W CB 0.733 30.221 29.460 0.047 0.000 1.047 124 W HN 0.232 nan 8.180 nan 0.000 0.610 125 R N -1.439 119.184 120.500 0.205 0.000 2.781 125 R HA 0.159 4.499 4.340 0.001 0.000 0.269 125 R C 0.408 176.764 176.300 0.095 0.000 1.025 125 R CA -0.971 55.163 56.100 0.057 0.000 0.914 125 R CB -0.042 30.280 30.300 0.037 0.000 1.236 125 R HN -0.170 nan 8.270 nan 0.000 0.465 126 Y N 0.322 120.645 120.300 0.037 0.000 2.139 126 Y HA -0.122 4.428 4.550 0.001 0.000 0.282 126 Y C 1.570 177.526 175.900 0.093 0.000 1.179 126 Y CA 1.184 59.308 58.100 0.039 0.000 1.161 126 Y CB -0.510 37.949 38.460 -0.003 0.000 0.970 126 Y HN 0.313 nan 8.280 nan 0.000 0.511 127 S N 0.196 116.029 115.700 0.221 0.000 2.465 127 S HA 0.484 4.955 4.470 0.001 0.000 0.279 127 S C 1.234 175.997 174.600 0.271 0.000 1.201 127 S CA -0.140 58.221 58.200 0.268 0.000 1.053 127 S CB 1.004 64.376 63.200 0.287 0.000 0.953 127 S HN 0.353 nan 8.310 nan 0.000 0.488 128 A N 4.940 127.877 122.820 0.196 0.000 2.125 128 A HA 0.053 4.373 4.320 0.001 0.000 0.219 128 A C 1.307 178.838 177.584 -0.087 0.000 1.156 128 A CA 1.171 53.208 52.037 -0.001 0.000 0.671 128 A CB -0.655 18.264 19.000 -0.136 0.000 0.794 128 A HN 0.872 nan 8.150 nan 0.000 0.459 129 F N -0.693 119.350 119.950 0.156 0.000 2.367 129 F HA 0.032 4.559 4.527 0.000 0.000 0.298 129 F C 1.380 177.274 175.800 0.155 0.000 1.094 129 F CA 0.313 58.392 58.000 0.131 0.000 1.409 129 F CB -0.311 38.762 39.000 0.120 0.000 1.064 129 F HN 0.236 nan 8.300 nan 0.000 0.528 130 H N 1.642 120.861 119.070 0.247 0.000 2.929 130 H HA 0.143 4.699 4.556 0.001 0.000 0.317 130 H C 0.552 175.982 175.328 0.171 0.000 1.031 130 H CA -0.089 56.067 56.048 0.180 0.000 1.466 130 H CB 0.339 30.196 29.762 0.157 0.000 1.482 130 H HN 0.120 nan 8.280 nan 0.000 0.561 131 R N 0.711 121.300 120.500 0.148 0.000 3.758 131 R HA -0.184 4.156 4.340 0.001 0.000 0.299 131 R C -0.331 176.086 176.300 0.195 0.000 1.182 131 R CA 0.810 56.987 56.100 0.128 0.000 0.809 131 R CB -1.557 28.802 30.300 0.098 0.000 1.249 131 R HN 0.639 nan 8.270 nan 0.000 0.497 132 S N -1.329 114.463 115.700 0.154 0.000 2.632 132 S HA 0.689 5.160 4.470 0.001 0.000 0.289 132 S C -2.043 172.607 174.600 0.082 0.000 1.115 132 S CA -1.286 56.990 58.200 0.127 0.000 0.889 132 S CB 2.428 65.685 63.200 0.094 0.000 1.116 132 S HN -0.075 nan 8.310 nan 0.000 0.486 133 P HA 0.168 nan 4.420 nan 0.000 0.253 133 P C 1.230 178.545 177.300 0.026 0.000 1.260 133 P CA -0.189 62.945 63.100 0.057 0.000 0.800 133 P CB -0.056 31.685 31.700 0.068 0.000 1.162 134 L N 1.353 122.550 121.223 -0.043 0.000 2.013 134 L HA -0.180 4.160 4.340 0.001 0.000 0.212 134 L C 2.434 179.277 176.870 -0.045 0.000 1.073 134 L CA 2.051 56.768 54.840 -0.205 0.000 0.753 134 L CB -1.100 40.639 42.059 -0.534 0.000 0.890 134 L HN 0.002 nan 8.230 nan 0.000 0.432 135 E N -1.325 118.993 120.200 0.198 0.000 2.085 135 E HA -0.298 4.052 4.350 0.001 0.000 0.194 135 E C 2.206 178.880 176.600 0.123 0.000 0.994 135 E CA 1.486 58.057 56.400 0.285 0.000 0.801 135 E CB -0.188 29.668 29.700 0.260 0.000 0.743 135 E HN 0.657 nan 8.360 nan 0.000 0.453 136 Q N -0.232 119.619 119.800 0.085 0.000 2.123 136 Q HA -0.140 4.201 4.340 0.001 0.000 0.199 136 Q C 2.203 178.239 176.000 0.060 0.000 0.966 136 Q CA 1.127 56.966 55.803 0.059 0.000 0.845 136 Q CB 0.034 28.803 28.738 0.051 0.000 0.907 136 Q HN 0.374 nan 8.270 nan 0.000 0.439 137 M N 0.047 119.684 119.600 0.061 0.000 2.117 137 M HA -0.207 4.274 4.480 0.001 0.000 0.262 137 M C 2.062 178.421 176.300 0.097 0.000 1.065 137 M CA 1.361 56.718 55.300 0.094 0.000 1.114 137 M CB -0.070 32.615 32.600 0.141 0.000 1.361 137 M HN 0.229 nan 8.290 nan 0.000 0.408 138 L N -0.080 121.175 121.223 0.054 0.000 2.044 138 L HA -0.172 4.169 4.340 0.001 0.000 0.205 138 L C 3.113 180.020 176.870 0.062 0.000 1.075 138 L CA 1.539 56.417 54.840 0.064 0.000 0.747 138 L CB -1.110 40.980 42.059 0.052 0.000 0.903 138 L HN 0.262 nan 8.230 nan 0.000 0.435 139 K N 0.461 120.892 120.400 0.053 0.000 2.103 139 K HA -0.215 4.105 4.320 0.001 0.000 0.207 139 K C 1.835 178.454 176.600 0.031 0.000 1.048 139 K CA 1.879 58.186 56.287 0.034 0.000 0.930 139 K CB -0.883 31.632 32.500 0.026 0.000 0.716 139 K HN 0.480 nan 8.250 nan 0.000 0.444 140 E N 0.597 120.821 120.200 0.040 0.000 2.150 140 E HA -0.096 4.254 4.350 0.001 0.000 0.193 140 E C 2.178 178.800 176.600 0.038 0.000 0.985 140 E CA 1.377 57.799 56.400 0.036 0.000 0.814 140 E CB 0.054 29.779 29.700 0.042 0.000 0.752 140 E HN 0.766 nan 8.360 nan 0.000 0.466 141 S N -0.965 114.766 115.700 0.052 0.000 2.593 141 S HA 0.166 4.636 4.470 0.001 0.000 0.217 141 S C 1.518 176.138 174.600 0.034 0.000 0.966 141 S CA 0.273 58.503 58.200 0.050 0.000 0.914 141 S CB 0.570 63.817 63.200 0.080 0.000 0.776 141 S HN 0.323 nan 8.310 nan 0.000 0.523 142 G N 1.916 110.732 108.800 0.027 0.000 2.160 142 G HA2 -0.231 3.729 3.960 0.001 0.000 0.251 142 G HA3 -0.231 3.729 3.960 0.001 0.000 0.251 142 G C -0.098 174.808 174.900 0.010 0.000 1.008 142 G CA -0.238 44.869 45.100 0.012 0.000 0.724 142 G HN 0.492 nan 8.290 nan 0.000 0.514 143 R N 0.568 121.085 120.500 0.029 0.000 2.207 143 R HA 0.336 4.676 4.340 0.001 0.000 0.334 143 R C 0.644 176.965 176.300 0.034 0.000 1.013 143 R CA -0.233 55.888 56.100 0.034 0.000 0.858 143 R CB 0.837 31.181 30.300 0.072 0.000 1.094 143 R HN 0.490 nan 8.270 nan 0.000 0.457 144 N N 1.296 120.003 118.700 0.013 0.000 2.235 144 N HA -0.011 4.730 4.740 0.001 0.000 0.231 144 N C -0.582 174.945 175.510 0.029 0.000 1.177 144 N CA -0.202 52.848 53.050 0.001 0.000 0.874 144 N CB 0.884 39.340 38.487 -0.052 0.000 1.097 144 N HN 0.463 nan 8.380 nan 0.000 0.518 145 Q N 0.650 120.504 119.800 0.090 0.000 2.337 145 Q HA 0.439 4.779 4.340 0.001 0.000 0.270 145 Q C -1.707 174.434 176.000 0.235 0.000 1.043 145 Q CA -0.873 55.057 55.803 0.211 0.000 0.794 145 Q CB 2.834 31.685 28.738 0.188 0.000 1.281 145 Q HN 0.098 nan 8.270 nan 0.000 0.446 146 L N 3.769 125.183 121.223 0.318 0.000 2.343 146 L HA 0.493 4.834 4.340 0.001 0.000 0.278 146 L C -1.216 175.839 176.870 0.309 0.000 0.996 146 L CA -0.345 54.654 54.840 0.265 0.000 0.831 146 L CB 1.321 43.524 42.059 0.240 0.000 1.232 146 L HN 0.591 nan 8.230 nan 0.000 0.413 147 I N 6.172 126.879 120.570 0.229 0.000 2.396 147 I HA 0.254 4.425 4.170 0.001 0.000 0.289 147 I C -0.188 176.007 176.117 0.130 0.000 1.056 147 I CA 0.213 61.620 61.300 0.179 0.000 1.365 147 I CB 0.420 38.465 38.000 0.075 0.000 1.407 147 I HN 0.438 nan 8.210 nan 0.000 0.509 148 I N 6.379 127.023 120.570 0.124 0.000 2.362 148 I HA 0.424 4.594 4.170 0.001 0.000 0.289 148 I C 0.136 176.266 176.117 0.021 0.000 0.994 148 I CA -0.286 61.054 61.300 0.067 0.000 1.158 148 I CB 1.699 39.736 38.000 0.062 0.000 1.315 148 I HN 0.619 nan 8.210 nan 0.000 0.451 149 T N 1.625 116.179 114.554 -0.000 0.000 2.883 149 T HA 0.934 5.284 4.350 0.001 0.000 0.296 149 T C -0.112 174.575 174.700 -0.023 0.000 1.117 149 T CA -0.262 61.825 62.100 -0.022 0.000 1.006 149 T CB 2.312 71.165 68.868 -0.024 0.000 1.191 149 T HN 1.145 nan 8.240 nan 0.000 0.508 150 G N -0.134 108.640 108.800 -0.044 0.000 2.342 150 G HA2 0.382 4.343 3.960 0.001 0.000 0.220 150 G HA3 0.382 4.343 3.960 0.001 0.000 0.220 150 G C -0.846 174.002 174.900 -0.087 0.000 1.243 150 G CA 0.070 45.151 45.100 -0.032 0.000 1.083 150 G HN 2.128 nan 8.290 nan 0.000 0.500 151 V N -2.913 116.942 119.914 -0.099 0.000 2.823 151 V HA 0.861 4.981 4.120 0.001 0.000 0.312 151 V C -0.849 175.035 176.094 -0.351 0.000 1.072 151 V CA -1.484 60.647 62.300 -0.282 0.000 0.937 151 V CB 1.658 33.208 31.823 -0.454 0.000 1.013 151 V HN 1.125 nan 8.190 nan 0.000 0.430 152 Y N 2.232 122.436 120.300 -0.160 0.000 2.330 152 Y HA 0.726 5.277 4.550 0.001 0.000 0.336 152 Y C 1.527 177.232 175.900 -0.324 0.000 1.036 152 Y CA 0.119 58.099 58.100 -0.200 0.000 1.125 152 Y CB 1.883 40.108 38.460 -0.391 0.000 1.194 152 Y HN 0.945 nan 8.280 nan 0.000 0.469 153 A N 2.493 125.246 122.820 -0.112 0.000 1.894 153 A HA -0.306 4.014 4.320 0.001 0.000 0.220 153 A C 2.011 179.483 177.584 -0.186 0.000 1.237 153 A CA 2.580 54.497 52.037 -0.200 0.000 0.660 153 A CB -1.133 17.683 19.000 -0.306 0.000 0.835 153 A HN 0.976 nan 8.150 nan 0.000 0.461 154 H N -0.931 117.992 119.070 -0.246 0.000 2.547 154 H HA 0.179 4.735 4.556 0.000 0.000 0.272 154 H C 1.531 176.662 175.328 -0.327 0.000 0.989 154 H CA 1.054 56.945 56.048 -0.262 0.000 1.214 154 H CB -0.342 29.282 29.762 -0.231 0.000 1.389 154 H HN 0.537 nan 8.280 nan 0.000 0.577 155 I N 0.416 120.466 120.570 -0.868 0.000 5.197 155 I HA 0.155 4.325 4.170 0.001 0.000 0.229 155 I C 2.866 178.638 176.117 -0.576 0.000 0.946 155 I CA 0.425 61.204 61.300 -0.867 0.000 1.629 155 I CB -0.701 36.695 38.000 -1.008 0.000 1.444 155 I HN 0.185 nan 8.210 nan 0.000 0.457 156 G N 0.118 108.655 108.800 -0.437 0.000 2.422 156 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 156 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 156 G C 1.626 176.251 174.900 -0.458 0.000 1.146 156 G CA 1.003 45.997 45.100 -0.177 0.000 0.769 156 G HN 0.490 nan 8.290 nan 0.000 0.547 157 C N -0.001 118.862 119.300 -0.729 0.000 2.453 157 C HA 0.096 4.557 4.460 0.001 0.000 0.277 157 C C 2.754 177.595 174.990 -0.249 0.000 1.262 157 C CA 1.111 59.780 59.018 -0.581 0.000 1.718 157 C CB -0.776 26.688 27.740 -0.460 0.000 2.031 157 C HN 0.534 nan 8.230 nan 0.000 0.480 158 M N 0.651 120.115 119.600 -0.227 0.000 2.175 158 M HA -0.139 4.342 4.480 0.001 0.000 0.264 158 M C 2.104 178.356 176.300 -0.079 0.000 1.063 158 M CA 1.596 56.814 55.300 -0.137 0.000 1.119 158 M CB -0.357 32.129 32.600 -0.191 0.000 1.377 158 M HN 0.429 nan 8.290 nan 0.000 0.415 159 T N 0.180 114.678 114.554 -0.094 0.000 2.737 159 T HA -0.124 4.227 4.350 0.001 0.000 0.265 159 T C 1.589 176.361 174.700 0.119 0.000 1.038 159 T CA 2.036 64.145 62.100 0.014 0.000 1.144 159 T CB -0.533 68.362 68.868 0.046 0.000 0.866 159 T HN 0.454 nan 8.240 nan 0.000 0.434 160 T N 2.085 116.721 114.554 0.137 0.000 2.759 160 T HA -0.079 4.272 4.350 0.001 0.000 0.269 160 T C 2.370 177.244 174.700 0.291 0.000 1.042 160 T CA 1.193 63.461 62.100 0.280 0.000 1.140 160 T CB -0.565 68.429 68.868 0.210 0.000 0.864 160 T HN 0.443 nan 8.240 nan 0.000 0.455 161 A N 1.426 124.347 122.820 0.169 0.000 1.858 161 A HA -0.147 4.173 4.320 0.001 0.000 0.216 161 A C 2.593 180.295 177.584 0.197 0.000 1.190 161 A CA 2.207 54.347 52.037 0.172 0.000 0.617 161 A CB -1.323 17.738 19.000 0.102 0.000 0.827 161 A HN 0.479 nan 8.150 nan 0.000 0.443 162 T N -0.236 114.424 114.554 0.176 0.000 2.708 162 T HA -0.144 4.206 4.350 0.001 0.000 0.266 162 T C 1.751 176.587 174.700 0.227 0.000 1.037 162 T CA 1.522 63.755 62.100 0.223 0.000 1.146 162 T CB -0.424 68.572 68.868 0.213 0.000 0.865 162 T HN 0.516 nan 8.240 nan 0.000 0.435 163 D N 1.121 121.613 120.400 0.153 0.000 2.092 163 D HA -0.066 4.575 4.640 0.001 0.000 0.193 163 D C 2.328 178.480 176.300 -0.247 0.000 0.994 163 D CA 1.396 55.411 54.000 0.025 0.000 0.828 163 D CB -0.492 40.387 40.800 0.131 0.000 0.963 163 D HN 0.319 nan 8.370 nan 0.000 0.450 164 A N 0.425 123.100 122.820 -0.241 0.000 1.859 164 A HA -0.255 4.066 4.320 0.001 0.000 0.218 164 A C 2.298 179.839 177.584 -0.072 0.000 1.209 164 A CA 2.026 53.898 52.037 -0.275 0.000 0.639 164 A CB -1.576 17.554 19.000 0.217 0.000 0.835 164 A HN 0.394 nan 8.150 nan 0.000 0.450 165 F N 0.327 120.255 119.950 -0.037 0.000 2.063 165 F HA -0.326 4.201 4.527 0.000 0.000 0.297 165 F C 2.375 178.153 175.800 -0.036 0.000 1.099 165 F CA 2.570 60.574 58.000 0.008 0.000 1.220 165 F CB -0.357 38.694 39.000 0.086 0.000 0.972 165 F HN 0.233 nan 8.300 nan 0.000 0.487 166 M N -0.530 119.007 119.600 -0.105 0.000 2.229 166 M HA -0.141 4.340 4.480 0.001 0.000 0.264 166 M C 1.643 177.803 176.300 -0.234 0.000 1.063 166 M CA 1.500 56.675 55.300 -0.210 0.000 1.114 166 M CB -0.340 32.227 32.600 -0.054 0.000 1.387 166 M HN 0.052 nan 8.290 nan 0.000 0.420 167 R N 0.567 120.913 120.500 -0.256 0.000 2.363 167 R HA 0.011 4.352 4.340 0.001 0.000 0.236 167 R C -0.524 175.656 176.300 -0.200 0.000 0.966 167 R CA 0.007 55.956 56.100 -0.252 0.000 1.100 167 R CB -0.069 29.996 30.300 -0.391 0.000 1.125 167 R HN 0.255 nan 8.270 nan 0.000 0.514 168 D N -0.179 120.090 120.400 -0.217 0.000 3.090 168 D HA -0.174 4.467 4.640 0.001 0.000 0.215 168 D C -0.423 175.784 176.300 -0.155 0.000 1.140 168 D CA 1.081 54.964 54.000 -0.195 0.000 0.937 168 D CB -1.483 39.225 40.800 -0.154 0.000 1.108 168 D HN 0.310 nan 8.370 nan 0.000 0.420 169 I N 0.663 121.164 120.570 -0.115 0.000 2.336 169 I HA 0.147 4.318 4.170 0.001 0.000 0.292 169 I C 0.739 176.849 176.117 -0.013 0.000 0.991 169 I CA -0.615 60.663 61.300 -0.037 0.000 1.227 169 I CB 1.221 39.259 38.000 0.062 0.000 1.366 169 I HN -0.326 nan 8.210 nan 0.000 0.466 170 K N 7.916 128.266 120.400 -0.084 0.000 2.292 170 K HA 0.249 4.570 4.320 0.001 0.000 0.290 170 K C -2.363 174.405 176.600 0.280 0.000 1.083 170 K CA -1.505 54.705 56.287 -0.128 0.000 0.918 170 K CB 0.128 32.343 32.500 -0.475 0.000 1.089 170 K HN 0.262 nan 8.250 nan 0.000 0.473 171 P HA 0.057 nan 4.420 nan 0.000 0.276 171 P C -0.907 176.541 177.300 0.247 0.000 1.230 171 P CA -0.118 63.176 63.100 0.324 0.000 0.776 171 P CB 0.453 32.300 31.700 0.245 0.000 0.888 172 F N 2.370 122.441 119.950 0.201 0.000 2.443 172 F HA 0.326 4.853 4.527 0.001 0.000 0.369 172 F C 0.736 176.582 175.800 0.076 0.000 1.090 172 F CA -0.623 57.465 58.000 0.147 0.000 1.129 172 F CB 0.877 39.956 39.000 0.132 0.000 1.367 172 F HN 0.045 nan 8.300 nan 0.000 0.465 173 M N 3.367 123.053 119.600 0.143 0.000 2.217 173 M HA 0.177 4.657 4.480 0.001 0.000 0.352 173 M C -0.363 175.987 176.300 0.083 0.000 1.376 173 M CA -0.141 55.211 55.300 0.087 0.000 1.107 173 M CB 0.910 33.537 32.600 0.044 0.000 1.723 173 M HN 0.076 nan 8.290 nan 0.000 0.461 174 V N 4.614 124.565 119.914 0.063 0.000 2.320 174 V HA 0.192 4.312 4.120 0.001 0.000 0.265 174 V C 1.378 177.506 176.094 0.057 0.000 1.048 174 V CA -0.254 62.073 62.300 0.045 0.000 0.865 174 V CB 0.138 31.971 31.823 0.017 0.000 1.043 174 V HN 1.062 nan 8.190 nan 0.000 0.474 175 A N 4.398 127.260 122.820 0.069 0.000 1.927 175 A HA -0.214 4.107 4.320 0.001 0.000 0.220 175 A C 1.683 179.374 177.584 0.179 0.000 1.185 175 A CA 2.306 54.419 52.037 0.125 0.000 0.639 175 A CB -0.257 18.770 19.000 0.044 0.000 0.820 175 A HN 0.910 nan 8.150 nan 0.000 0.451 176 D N -1.631 118.814 120.400 0.075 0.000 2.368 176 D HA 0.421 5.062 4.640 0.001 0.000 0.218 176 D C 0.546 176.862 176.300 0.028 0.000 1.112 176 D CA 0.653 54.684 54.000 0.052 0.000 0.834 176 D CB -0.050 40.748 40.800 -0.003 0.000 0.953 176 D HN 0.327 nan 8.370 nan 0.000 0.505 177 A N 0.471 123.308 122.820 0.027 0.000 2.637 177 A HA 0.495 4.816 4.320 0.001 0.000 0.293 177 A C -0.115 177.457 177.584 -0.022 0.000 1.216 177 A CA -0.402 51.629 52.037 -0.009 0.000 0.956 177 A CB -0.121 18.869 19.000 -0.017 0.000 1.174 177 A HN 0.209 nan 8.150 nan 0.000 0.525 178 L N -0.811 120.410 121.223 -0.003 0.000 2.371 178 L HA 0.878 5.219 4.340 0.001 0.000 0.262 178 L C 0.004 176.816 176.870 -0.097 0.000 1.006 178 L CA -0.716 54.066 54.840 -0.096 0.000 0.818 178 L CB 2.246 44.191 42.059 -0.190 0.000 1.354 178 L HN 0.202 nan 8.230 nan 0.000 0.415 179 A N 0.434 123.179 122.820 -0.126 0.000 2.532 179 A HA 0.844 5.164 4.320 0.001 0.000 0.290 179 A C -1.708 176.028 177.584 0.254 0.000 1.143 179 A CA -0.358 51.709 52.037 0.050 0.000 0.728 179 A CB 2.152 21.047 19.000 -0.174 0.000 1.317 179 A HN 0.649 nan 8.150 nan 0.000 0.414 180 D N -1.460 119.333 120.400 0.655 0.000 2.744 180 D HA 0.473 5.113 4.640 0.001 0.000 0.304 180 D C 0.183 176.993 176.300 0.849 0.000 1.179 180 D CA -0.409 53.953 54.000 0.603 0.000 1.024 180 D CB 0.833 41.799 40.800 0.278 0.000 1.453 180 D HN 0.132 nan 8.370 nan 0.000 0.529 181 F N 0.552 120.689 119.950 0.311 0.000 2.269 181 F HA 0.036 4.563 4.527 -0.000 0.000 0.301 181 F C 1.446 177.328 175.800 0.137 0.000 1.082 181 F CA 0.605 58.661 58.000 0.093 0.000 1.360 181 F CB -0.564 38.408 39.000 -0.046 0.000 1.041 181 F HN 0.237 nan 8.300 nan 0.000 0.512 182 S N -2.015 113.832 115.700 0.244 0.000 2.567 182 S HA 0.406 4.877 4.470 0.001 0.000 0.270 182 S C 0.478 174.788 174.600 -0.483 0.000 1.152 182 S CA -0.918 57.242 58.200 -0.067 0.000 0.835 182 S CB 2.043 65.225 63.200 -0.029 0.000 1.115 182 S HN 0.054 nan 8.310 nan 0.000 0.459 183 R N 0.470 120.510 120.500 -0.766 0.000 2.075 183 R HA -0.065 4.276 4.340 0.001 0.000 0.232 183 R C 1.027 177.147 176.300 -0.300 0.000 1.126 183 R CA 2.079 57.718 56.100 -0.769 0.000 0.963 183 R CB -0.571 29.438 30.300 -0.485 0.000 0.858 183 R HN 0.760 nan 8.270 nan 0.000 0.435 184 D N 0.456 120.736 120.400 -0.201 0.000 2.104 184 D HA -0.181 4.459 4.640 0.001 0.000 0.194 184 D C 1.726 177.952 176.300 -0.122 0.000 0.994 184 D CA 1.481 55.406 54.000 -0.125 0.000 0.830 184 D CB -0.159 40.581 40.800 -0.100 0.000 0.959 184 D HN 0.386 nan 8.370 nan 0.000 0.452 185 E N -0.553 119.543 120.200 -0.175 0.000 2.051 185 E HA -0.202 4.149 4.350 0.001 0.000 0.192 185 E C 2.035 178.585 176.600 -0.083 0.000 0.991 185 E CA 0.894 57.136 56.400 -0.263 0.000 0.799 185 E CB -0.162 29.215 29.700 -0.540 0.000 0.748 185 E HN 0.514 nan 8.360 nan 0.000 0.449 186 H N 0.346 119.341 119.070 -0.125 0.000 2.319 186 H HA -0.125 4.432 4.556 0.001 0.000 0.299 186 H C 2.125 177.437 175.328 -0.027 0.000 1.092 186 H CA 1.357 57.391 56.048 -0.024 0.000 1.302 186 H CB 0.074 29.834 29.762 -0.003 0.000 1.373 186 H HN 0.071 nan 8.280 nan 0.000 0.497 187 L N 0.100 121.377 121.223 0.091 0.000 2.093 187 L HA -0.177 4.163 4.340 0.001 0.000 0.208 187 L C 2.802 179.693 176.870 0.034 0.000 1.085 187 L CA 0.650 55.502 54.840 0.021 0.000 0.755 187 L CB -0.318 41.711 42.059 -0.050 0.000 0.904 187 L HN 0.492 nan 8.230 nan 0.000 0.435 188 M N 0.450 120.061 119.600 0.017 0.000 2.108 188 M HA -0.206 4.275 4.480 0.001 0.000 0.261 188 M C 2.621 178.965 176.300 0.075 0.000 1.066 188 M CA 2.555 57.873 55.300 0.029 0.000 1.107 188 M CB -0.534 32.058 32.600 -0.012 0.000 1.356 188 M HN 0.397 nan 8.290 nan 0.000 0.406 189 S N 0.668 116.408 115.700 0.067 0.000 2.383 189 S HA -0.156 4.315 4.470 0.001 0.000 0.229 189 S C 1.983 176.641 174.600 0.097 0.000 1.030 189 S CA 1.469 59.709 58.200 0.067 0.000 1.002 189 S CB -1.032 62.187 63.200 0.031 0.000 0.829 189 S HN 0.659 nan 8.310 nan 0.000 0.467 190 L N 0.834 122.113 121.223 0.093 0.000 2.072 190 L HA 0.059 4.400 4.340 0.001 0.000 0.205 190 L C 2.932 179.821 176.870 0.031 0.000 1.079 190 L CA 1.488 56.365 54.840 0.061 0.000 0.752 190 L CB -0.596 41.497 42.059 0.058 0.000 0.906 190 L HN 0.327 nan 8.230 nan 0.000 0.436 191 K N -0.213 120.210 120.400 0.038 0.000 2.097 191 K HA -0.234 4.086 4.320 0.001 0.000 0.206 191 K C 2.274 178.877 176.600 0.004 0.000 1.049 191 K CA 1.463 57.756 56.287 0.009 0.000 0.933 191 K CB -0.161 32.347 32.500 0.013 0.000 0.717 191 K HN 0.123 nan 8.250 nan 0.000 0.442 192 Y N 0.804 121.071 120.300 -0.056 0.000 2.114 192 Y HA -0.248 4.303 4.550 0.001 0.000 0.284 192 Y C 2.018 177.855 175.900 -0.105 0.000 1.143 192 Y CA 1.546 59.605 58.100 -0.068 0.000 1.135 192 Y CB -0.142 38.290 38.460 -0.047 0.000 0.980 192 Y HN -0.182 nan 8.280 nan 0.000 0.499 193 V N -0.005 119.967 119.914 0.097 0.000 2.307 193 V HA -0.320 3.800 4.120 0.001 0.000 0.245 193 V C 2.598 178.595 176.094 -0.161 0.000 1.045 193 V CA 1.729 64.012 62.300 -0.029 0.000 1.024 193 V CB -1.556 30.272 31.823 0.008 0.000 0.651 193 V HN 0.537 nan 8.190 nan 0.000 0.449 194 A N 0.306 123.046 122.820 -0.133 0.000 1.986 194 A HA -0.138 4.182 4.320 0.001 0.000 0.220 194 A C 2.249 179.698 177.584 -0.225 0.000 1.171 194 A CA 2.166 54.098 52.037 -0.176 0.000 0.640 194 A CB -0.857 18.070 19.000 -0.121 0.000 0.811 194 A HN 0.586 nan 8.150 nan 0.000 0.451 195 G N -2.611 106.048 108.800 -0.235 0.000 2.833 195 G HA2 0.175 4.135 3.960 0.001 0.000 0.210 195 G HA3 0.175 4.135 3.960 0.001 0.000 0.210 195 G C 1.417 176.118 174.900 -0.332 0.000 1.139 195 G CA 0.176 45.122 45.100 -0.257 0.000 0.771 195 G HN 0.376 nan 8.290 nan 0.000 0.535 196 R N -0.086 120.157 120.500 -0.429 0.000 2.513 196 R HA 0.178 4.518 4.340 0.001 0.000 0.245 196 R C 1.484 177.346 176.300 -0.729 0.000 0.908 196 R CA 1.150 56.943 56.100 -0.512 0.000 1.023 196 R CB 0.478 30.370 30.300 -0.679 0.000 1.338 196 R HN 0.407 nan 8.270 nan 0.000 0.575 197 S N -1.709 113.564 115.700 -0.711 0.000 2.551 197 S HA 0.356 4.826 4.470 0.001 0.000 0.276 197 S C 0.603 174.943 174.600 -0.434 0.000 1.051 197 S CA 0.328 57.923 58.200 -1.010 0.000 1.377 197 S CB 1.292 64.222 63.200 -0.449 0.000 1.208 197 S HN 0.363 nan 8.310 nan 0.000 0.656 198 G N 1.138 109.759 108.800 -0.299 0.000 2.356 198 G HA2 0.402 4.362 3.960 0.001 0.000 0.281 198 G HA3 0.402 4.362 3.960 0.001 0.000 0.281 198 G C -1.945 172.740 174.900 -0.359 0.000 1.246 198 G CA -0.988 44.004 45.100 -0.181 0.000 0.889 198 G HN 0.233 nan 8.290 nan 0.000 0.486 199 R N -0.329 119.938 120.500 -0.388 0.000 2.410 199 R HA 0.602 4.942 4.340 0.001 0.000 0.288 199 R C -0.704 175.469 176.300 -0.211 0.000 1.051 199 R CA -0.380 55.464 56.100 -0.427 0.000 1.021 199 R CB 1.510 31.359 30.300 -0.752 0.000 1.032 199 R HN 0.323 nan 8.270 nan 0.000 0.481 200 V N 3.773 123.612 119.914 -0.125 0.000 2.409 200 V HA 0.401 4.522 4.120 0.001 0.000 0.291 200 V C 0.127 176.221 176.094 -0.001 0.000 1.020 200 V CA -0.721 61.558 62.300 -0.034 0.000 0.848 200 V CB 1.694 33.497 31.823 -0.034 0.000 0.990 200 V HN 0.621 nan 8.190 nan 0.000 0.430 201 V N 2.723 122.665 119.914 0.046 0.000 3.141 201 V HA 0.715 4.835 4.120 0.001 0.000 0.312 201 V C -0.474 175.630 176.094 0.016 0.000 1.157 201 V CA -1.096 61.231 62.300 0.046 0.000 1.041 201 V CB 2.487 34.372 31.823 0.103 0.000 1.071 201 V HN 0.611 nan 8.190 nan 0.000 0.441 202 M N 1.239 120.835 119.600 -0.006 0.000 2.314 202 M HA 0.352 4.833 4.480 0.001 0.000 0.342 202 M C 1.516 177.790 176.300 -0.042 0.000 1.171 202 M CA -0.048 55.239 55.300 -0.023 0.000 1.098 202 M CB 0.857 33.439 32.600 -0.030 0.000 1.559 202 M HN 1.018 nan 8.290 nan 0.000 0.459 203 T N 2.009 116.536 114.554 -0.045 0.000 2.620 203 T HA -0.249 4.102 4.350 0.001 0.000 0.267 203 T C 1.380 176.021 174.700 -0.099 0.000 1.044 203 T CA 2.513 64.571 62.100 -0.070 0.000 1.161 203 T CB -0.309 68.529 68.868 -0.051 0.000 0.862 203 T HN 0.804 nan 8.240 nan 0.000 0.438 204 E N 1.450 121.606 120.200 -0.073 0.000 2.331 204 E HA -0.182 4.168 4.350 0.001 0.000 0.199 204 E C 1.770 178.314 176.600 -0.093 0.000 1.008 204 E CA 1.399 57.754 56.400 -0.076 0.000 0.843 204 E CB -0.354 29.321 29.700 -0.042 0.000 0.761 204 E HN 0.586 nan 8.360 nan 0.000 0.507 205 E N 0.341 120.485 120.200 -0.092 0.000 2.285 205 E HA 0.001 4.352 4.350 0.001 0.000 0.194 205 E C 1.795 178.304 176.600 -0.152 0.000 0.997 205 E CA 0.573 56.925 56.400 -0.082 0.000 0.845 205 E CB 0.079 29.757 29.700 -0.036 0.000 0.782 205 E HN 0.398 nan 8.360 nan 0.000 0.491 206 L N 0.543 121.608 121.223 -0.264 0.000 2.416 206 L HA 0.131 4.472 4.340 0.001 0.000 0.216 206 L C 0.724 177.274 176.870 -0.533 0.000 1.098 206 L CA -0.049 54.504 54.840 -0.479 0.000 0.840 206 L CB 0.153 41.830 42.059 -0.637 0.000 0.981 206 L HN 0.010 nan 8.230 nan 0.000 0.462 207 L N 1.616 122.581 121.223 -0.429 0.000 2.349 207 L HA 0.155 4.495 4.340 0.001 0.000 0.275 207 L C -1.013 175.647 176.870 -0.351 0.000 1.115 207 L CA -1.345 53.188 54.840 -0.512 0.000 0.820 207 L CB 0.507 42.400 42.059 -0.277 0.000 1.135 207 L HN -0.136 nan 8.230 nan 0.000 0.445 208 P HA -0.032 nan 4.420 nan 0.000 0.222 208 P C 0.224 177.495 177.300 -0.048 0.000 1.153 208 P CA 0.643 63.653 63.100 -0.151 0.000 0.798 208 P CB 0.515 32.160 31.700 -0.093 0.000 0.796 209 A N 0.454 123.257 122.820 -0.028 0.000 3.453 209 A HA 0.452 4.772 4.320 0.001 0.000 0.262 209 A C -2.400 175.215 177.584 0.051 0.000 1.026 209 A CA -0.800 51.257 52.037 0.033 0.000 0.938 209 A CB -0.187 18.850 19.000 0.061 0.000 1.246 209 A HN 0.081 nan 8.150 nan 0.000 0.546 210 P HA 0.482 nan 4.420 nan 0.000 0.276 210 P C 0.230 177.582 177.300 0.087 0.000 1.252 210 P CA -0.376 62.746 63.100 0.037 0.000 0.802 210 P CB 0.677 32.375 31.700 -0.004 0.000 1.035 211 I N -1.738 118.885 120.570 0.087 0.000 2.710 211 I HA 0.212 4.382 4.170 0.001 0.000 0.286 211 I C -2.168 173.983 176.117 0.057 0.000 1.181 211 I CA -2.069 59.282 61.300 0.085 0.000 1.430 211 I CB -1.180 36.836 38.000 0.026 0.000 1.367 211 I HN 0.106 nan 8.210 nan 0.000 0.577 212 P HA -0.017 nan 4.420 nan 0.000 0.258 212 P C 0.184 177.557 177.300 0.122 0.000 1.172 212 P CA 0.261 63.392 63.100 0.052 0.000 0.762 212 P CB 0.972 32.692 31.700 0.033 0.000 0.764 213 A N 2.748 125.603 122.820 0.058 0.000 2.178 213 A HA 0.203 4.523 4.320 0.001 0.000 0.211 213 A C 0.789 178.413 177.584 0.067 0.000 1.157 213 A CA 0.987 53.084 52.037 0.101 0.000 0.780 213 A CB -0.177 18.848 19.000 0.042 0.000 0.828 213 A HN 0.573 nan 8.150 nan 0.000 0.476 214 S N -2.344 113.207 115.700 -0.249 0.000 2.607 214 S HA 0.438 4.909 4.470 0.001 0.000 0.273 214 S C 0.307 174.173 174.600 -1.224 0.000 1.148 214 S CA -0.336 57.453 58.200 -0.685 0.000 0.833 214 S CB 1.454 64.451 63.200 -0.338 0.000 1.130 214 S HN 0.116 nan 8.310 nan 0.000 0.470 215 K N 0.182 119.595 120.400 -1.644 0.000 2.211 215 K HA -0.030 4.290 4.320 0.001 0.000 0.203 215 K C 1.967 178.247 176.600 -0.534 0.000 1.050 215 K CA 1.265 56.811 56.287 -1.235 0.000 0.945 215 K CB -0.673 31.153 32.500 -1.123 0.000 0.732 215 K HN 0.727 nan 8.250 nan 0.000 0.451 216 A N 1.042 123.610 122.820 -0.420 0.000 1.898 216 A HA -0.068 4.253 4.320 0.001 0.000 0.216 216 A C 2.289 179.767 177.584 -0.177 0.000 1.181 216 A CA 1.683 53.580 52.037 -0.233 0.000 0.620 216 A CB -0.575 18.318 19.000 -0.179 0.000 0.819 216 A HN 0.419 nan 8.150 nan 0.000 0.442 217 A N -0.479 122.221 122.820 -0.199 0.000 1.898 217 A HA 0.003 4.323 4.320 0.001 0.000 0.216 217 A C 2.125 179.671 177.584 -0.063 0.000 1.181 217 A CA 1.643 53.614 52.037 -0.110 0.000 0.620 217 A CB -0.621 18.321 19.000 -0.096 0.000 0.819 217 A HN 0.665 nan 8.150 nan 0.000 0.442 218 L N 0.020 121.180 121.223 -0.106 0.000 2.012 218 L HA -0.168 4.172 4.340 0.001 0.000 0.210 218 L C 2.434 179.337 176.870 0.055 0.000 1.073 218 L CA 2.075 56.925 54.840 0.017 0.000 0.748 218 L CB -0.592 41.481 42.059 0.024 0.000 0.891 218 L HN 0.352 nan 8.230 nan 0.000 0.431 219 R N -0.587 119.899 120.500 -0.024 0.000 2.117 219 R HA -0.252 4.088 4.340 0.001 0.000 0.243 219 R C 2.232 178.535 176.300 0.005 0.000 1.143 219 R CA 1.756 57.845 56.100 -0.018 0.000 0.968 219 R CB -0.360 29.898 30.300 -0.069 0.000 0.863 219 R HN 0.468 nan 8.270 nan 0.000 0.444 220 E N 0.061 120.261 120.200 -0.000 0.000 2.204 220 E HA -0.101 4.249 4.350 0.001 0.000 0.194 220 E C 1.698 178.327 176.600 0.048 0.000 0.989 220 E CA 0.676 57.083 56.400 0.011 0.000 0.824 220 E CB 0.241 29.939 29.700 -0.004 0.000 0.756 220 E HN 0.058 nan 8.360 nan 0.000 0.477 221 V N 0.581 120.547 119.914 0.087 0.000 2.407 221 V HA -0.169 3.951 4.120 0.001 0.000 0.245 221 V C 1.982 178.160 176.094 0.140 0.000 1.041 221 V CA 1.060 63.438 62.300 0.131 0.000 1.040 221 V CB -0.251 31.698 31.823 0.209 0.000 0.671 221 V HN 0.343 nan 8.190 nan 0.000 0.455 222 I N -0.447 120.216 120.570 0.155 0.000 2.406 222 I HA -0.090 4.081 4.170 0.001 0.000 0.249 222 I C 2.357 178.526 176.117 0.087 0.000 1.122 222 I CA 1.281 62.676 61.300 0.159 0.000 1.431 222 I CB -1.154 36.967 38.000 0.202 0.000 1.087 222 I HN 0.242 nan 8.210 nan 0.000 0.424 223 L N 1.580 122.831 121.223 0.046 0.000 2.042 223 L HA -0.155 4.186 4.340 0.001 0.000 0.210 223 L C -0.133 176.757 176.870 0.032 0.000 1.076 223 L CA 1.660 56.510 54.840 0.017 0.000 0.749 223 L CB -2.185 39.867 42.059 -0.011 0.000 0.893 223 L HN 0.230 nan 8.230 nan 0.000 0.432 224 P HA -0.111 nan 4.420 nan 0.000 0.234 224 P C 1.465 178.796 177.300 0.051 0.000 1.167 224 P CA 1.111 64.235 63.100 0.041 0.000 0.763 224 P CB 0.045 31.768 31.700 0.039 0.000 0.835 225 L N -1.482 119.780 121.223 0.064 0.000 2.591 225 L HA 0.151 4.492 4.340 0.001 0.000 0.228 225 L C 0.993 177.909 176.870 0.077 0.000 1.133 225 L CA 0.040 54.924 54.840 0.073 0.000 0.880 225 L CB -0.390 41.724 42.059 0.091 0.000 1.033 225 L HN -0.094 nan 8.230 nan 0.000 0.450 226 L N -0.161 121.107 121.223 0.075 0.000 2.322 226 L HA 0.368 4.709 4.340 0.001 0.000 0.279 226 L C -0.661 176.255 176.870 0.077 0.000 1.036 226 L CA -0.734 54.161 54.840 0.091 0.000 0.807 226 L CB 1.410 43.537 42.059 0.112 0.000 1.226 226 L HN -0.052 nan 8.230 nan 0.000 0.433 227 D N 2.991 123.435 120.400 0.073 0.000 2.396 227 D HA 0.482 5.122 4.640 0.001 0.000 0.225 227 D C -0.332 175.997 176.300 0.050 0.000 1.121 227 D CA -0.021 54.008 54.000 0.050 0.000 0.853 227 D CB 1.955 42.775 40.800 0.033 0.000 1.043 227 D HN 0.403 nan 8.370 nan 0.000 0.500 228 E N -0.071 120.159 120.200 0.051 0.000 2.392 228 E HA 0.223 4.573 4.350 0.001 0.000 0.281 228 E C -0.424 176.199 176.600 0.039 0.000 1.088 228 E CA -0.510 55.920 56.400 0.049 0.000 0.850 228 E CB 0.956 30.737 29.700 0.135 0.000 1.267 228 E HN -0.015 nan 8.360 nan 0.000 0.438 229 S N 0.306 116.021 115.700 0.025 0.000 2.470 229 S HA 0.163 4.633 4.470 0.001 0.000 0.222 229 S C -0.262 174.353 174.600 0.025 0.000 1.024 229 S CA 0.276 58.487 58.200 0.018 0.000 0.931 229 S CB 0.095 63.299 63.200 0.006 0.000 0.791 229 S HN 0.396 nan 8.310 nan 0.000 0.513 230 D N 1.957 122.389 120.400 0.054 0.000 2.256 230 D HA 0.310 4.950 4.640 0.001 0.000 0.246 230 D C -0.505 175.854 176.300 0.099 0.000 1.042 230 D CA -0.273 53.763 54.000 0.059 0.000 0.841 230 D CB 1.193 42.039 40.800 0.077 0.000 1.223 230 D HN 0.211 nan 8.370 nan 0.000 0.470 231 E N 2.021 122.196 120.200 -0.041 0.000 2.383 231 E HA 0.188 4.538 4.350 0.001 0.000 0.264 231 E C -1.956 174.443 176.600 -0.335 0.000 1.050 231 E CA -1.252 55.058 56.400 -0.150 0.000 0.896 231 E CB 0.577 30.166 29.700 -0.185 0.000 0.982 231 E HN 0.203 nan 8.360 nan 0.000 0.424 232 P HA 0.118 nan 4.420 nan 0.000 0.279 232 P C -0.805 176.168 177.300 -0.546 0.000 1.252 232 P CA -0.223 62.318 63.100 -0.931 0.000 0.811 232 P CB 0.525 31.386 31.700 -1.400 0.000 1.035 233 F N 0.373 120.171 119.950 -0.252 0.000 2.403 233 F HA 0.053 4.580 4.527 0.001 0.000 0.320 233 F C 1.967 177.663 175.800 -0.172 0.000 1.176 233 F CA 0.191 58.099 58.000 -0.152 0.000 1.206 233 F CB 0.117 39.067 39.000 -0.084 0.000 1.235 233 F HN 0.275 nan 8.300 nan 0.000 0.565 234 D N 0.341 120.799 120.400 0.097 0.000 2.263 234 D HA -0.139 4.501 4.640 0.001 0.000 0.208 234 D C 1.207 177.489 176.300 -0.030 0.000 0.971 234 D CA 1.276 55.274 54.000 -0.004 0.000 0.867 234 D CB -0.305 40.503 40.800 0.014 0.000 0.929 234 D HN 0.517 nan 8.370 nan 0.000 0.492 235 D N -0.473 119.930 120.400 0.005 0.000 2.402 235 D HA -0.010 4.630 4.640 0.001 0.000 0.216 235 D C -0.180 176.108 176.300 -0.021 0.000 1.128 235 D CA -0.284 53.701 54.000 -0.025 0.000 0.833 235 D CB -0.023 40.764 40.800 -0.021 0.000 0.971 235 D HN -0.142 nan 8.370 nan 0.000 0.503 236 D N 0.980 121.366 120.400 -0.022 0.000 2.255 236 D HA 0.051 4.692 4.640 0.001 0.000 0.249 236 D C 0.183 176.451 176.300 -0.053 0.000 1.078 236 D CA -0.356 53.645 54.000 0.002 0.000 0.896 236 D CB 0.920 41.706 40.800 -0.024 0.000 1.194 236 D HN 0.015 nan 8.370 nan 0.000 0.429 237 N N 2.462 121.177 118.700 0.025 0.000 2.440 237 N HA -0.042 4.698 4.740 0.001 0.000 0.265 237 N C 1.077 176.628 175.510 0.069 0.000 1.239 237 N CA 0.101 53.157 53.050 0.010 0.000 0.909 237 N CB 0.679 39.194 38.487 0.046 0.000 1.066 237 N HN 0.402 nan 8.380 nan 0.000 0.474 238 L N 4.017 125.213 121.223 -0.046 0.000 2.240 238 L HA -0.091 4.249 4.340 0.001 0.000 0.211 238 L C 1.849 178.785 176.870 0.109 0.000 1.106 238 L CA 0.393 55.230 54.840 -0.005 0.000 0.793 238 L CB -0.095 41.881 42.059 -0.139 0.000 0.927 238 L HN 0.591 nan 8.230 nan 0.000 0.446 239 I N -0.134 120.487 120.570 0.085 0.000 2.315 239 I HA -0.237 3.933 4.170 0.001 0.000 0.248 239 I C 1.855 178.024 176.117 0.087 0.000 1.117 239 I CA 1.309 62.664 61.300 0.092 0.000 1.404 239 I CB -1.225 36.821 38.000 0.077 0.000 1.071 239 I HN 0.223 nan 8.210 nan 0.000 0.419 240 D N 0.260 120.718 120.400 0.096 0.000 2.265 240 D HA -0.203 4.437 4.640 0.001 0.000 0.208 240 D C 1.534 177.792 176.300 -0.070 0.000 0.977 240 D CA 1.286 55.303 54.000 0.028 0.000 0.871 240 D CB -0.302 40.527 40.800 0.048 0.000 0.925 240 D HN 0.397 nan 8.370 nan 0.000 0.485 241 Y N -0.959 119.341 120.300 -0.000 0.000 2.524 241 Y HA 0.357 4.908 4.550 0.001 0.000 0.266 241 Y C 1.722 177.626 175.900 0.008 0.000 1.180 241 Y CA 0.151 58.250 58.100 -0.002 0.000 1.244 241 Y CB 0.840 39.292 38.460 -0.015 0.000 1.125 241 Y HN 0.026 nan 8.280 nan 0.000 0.524 242 G N 0.161 109.021 108.800 0.101 0.000 2.176 242 G HA2 -0.285 3.676 3.960 0.001 0.000 0.232 242 G HA3 -0.285 3.676 3.960 0.001 0.000 0.232 242 G C -0.014 174.940 174.900 0.090 0.000 0.986 242 G CA -0.162 44.983 45.100 0.076 0.000 0.643 242 G HN 0.204 nan 8.290 nan 0.000 0.522 243 L N 2.576 123.867 121.223 0.113 0.000 2.584 243 L HA 0.369 4.710 4.340 0.001 0.000 0.272 243 L C -0.133 176.802 176.870 0.109 0.000 1.195 243 L CA -0.210 54.701 54.840 0.118 0.000 0.920 243 L CB 0.341 42.485 42.059 0.143 0.000 1.173 243 L HN 0.140 nan 8.230 nan 0.000 0.489 244 D N 3.713 124.173 120.400 0.100 0.000 2.371 244 D HA 0.006 4.646 4.640 0.001 0.000 0.256 244 D C 1.165 177.542 176.300 0.128 0.000 1.193 244 D CA 0.226 54.283 54.000 0.096 0.000 0.881 244 D CB 1.544 42.389 40.800 0.075 0.000 1.143 244 D HN 0.678 nan 8.370 nan 0.000 0.473 245 S N 1.354 117.145 115.700 0.151 0.000 2.392 245 S HA -0.162 4.309 4.470 0.001 0.000 0.232 245 S C 1.959 176.750 174.600 0.318 0.000 1.041 245 S CA 0.503 58.841 58.200 0.229 0.000 1.026 245 S CB 0.053 63.410 63.200 0.261 0.000 0.845 245 S HN 0.483 nan 8.310 nan 0.000 0.465 246 V N 1.740 121.774 119.914 0.201 0.000 2.759 246 V HA -0.121 3.999 4.120 0.001 0.000 0.256 246 V C 2.105 178.274 176.094 0.125 0.000 1.080 246 V CA 1.475 63.863 62.300 0.146 0.000 1.101 246 V CB -0.479 31.374 31.823 0.050 0.000 0.698 246 V HN 0.411 nan 8.190 nan 0.000 0.477 247 R N -0.710 119.852 120.500 0.104 0.000 2.120 247 R HA -0.097 4.243 4.340 0.001 0.000 0.234 247 R C 2.204 178.489 176.300 -0.025 0.000 1.123 247 R CA 1.750 57.872 56.100 0.038 0.000 0.975 247 R CB -0.357 29.972 30.300 0.048 0.000 0.866 247 R HN 0.468 nan 8.270 nan 0.000 0.446 248 M N -0.152 119.463 119.600 0.024 0.000 2.358 248 M HA -0.134 4.347 4.480 0.001 0.000 0.264 248 M C 1.958 178.251 176.300 -0.013 0.000 1.064 248 M CA 1.141 56.358 55.300 -0.138 0.000 1.093 248 M CB -0.089 32.343 32.600 -0.279 0.000 1.401 248 M HN 0.139 nan 8.290 nan 0.000 0.440 249 M N -0.264 119.445 119.600 0.182 0.000 2.132 249 M HA -0.090 4.390 4.480 0.001 0.000 0.263 249 M C 2.470 178.731 176.300 -0.066 0.000 1.065 249 M CA 1.681 57.038 55.300 0.095 0.000 1.122 249 M CB -1.179 31.436 32.600 0.025 0.000 1.365 249 M HN 0.323 nan 8.290 nan 0.000 0.411 250 A N 0.285 123.041 122.820 -0.106 0.000 1.929 250 A HA -0.044 4.276 4.320 0.001 0.000 0.216 250 A C 2.273 179.670 177.584 -0.311 0.000 1.176 250 A CA 0.935 52.880 52.037 -0.154 0.000 0.628 250 A CB -0.776 18.160 19.000 -0.107 0.000 0.816 250 A HN 0.430 nan 8.150 nan 0.000 0.444 251 L N -0.561 120.368 121.223 -0.491 0.000 1.994 251 L HA -0.217 4.123 4.340 0.001 0.000 0.208 251 L C 3.123 179.316 176.870 -1.127 0.000 1.071 251 L CA 1.275 55.486 54.840 -1.049 0.000 0.745 251 L CB -0.640 40.659 42.059 -1.268 0.000 0.892 251 L HN 0.416 nan 8.230 nan 0.000 0.431 252 A N -0.020 122.414 122.820 -0.645 0.000 1.908 252 A HA -0.201 4.119 4.320 0.001 0.000 0.218 252 A C 2.514 180.000 177.584 -0.163 0.000 1.181 252 A CA 1.903 53.748 52.037 -0.320 0.000 0.627 252 A CB -0.793 18.110 19.000 -0.161 0.000 0.818 252 A HN 0.426 nan 8.150 nan 0.000 0.445 253 A N -0.638 122.086 122.820 -0.158 0.000 1.930 253 A HA -0.128 4.193 4.320 0.001 0.000 0.217 253 A C 2.236 179.789 177.584 -0.050 0.000 1.175 253 A CA 1.638 53.630 52.037 -0.075 0.000 0.627 253 A CB -0.400 18.562 19.000 -0.065 0.000 0.815 253 A HN 0.524 nan 8.150 nan 0.000 0.443 254 R N -1.533 118.896 120.500 -0.119 0.000 2.075 254 R HA -0.131 4.210 4.340 0.001 0.000 0.232 254 R C 1.676 178.087 176.300 0.185 0.000 1.126 254 R CA 1.628 57.722 56.100 -0.009 0.000 0.963 254 R CB -0.197 30.062 30.300 -0.067 0.000 0.858 254 R HN 0.743 nan 8.270 nan 0.000 0.435 255 W N 0.159 121.447 121.300 -0.020 0.000 2.905 255 W HA 0.159 4.819 4.660 0.001 0.000 0.251 255 W C 1.600 178.123 176.519 0.006 0.000 1.305 255 W CA -0.227 57.113 57.345 -0.009 0.000 1.465 255 W CB -0.444 28.998 29.460 -0.031 0.000 1.122 255 W HN 0.099 nan 8.180 nan 0.000 0.659 256 R N 1.124 121.732 120.500 0.180 0.000 2.148 256 R HA -0.128 4.213 4.340 0.001 0.000 0.227 256 R C 2.466 178.813 176.300 0.077 0.000 1.103 256 R CA 1.911 58.078 56.100 0.112 0.000 0.983 256 R CB -0.200 30.138 30.300 0.063 0.000 0.874 256 R HN 0.134 nan 8.270 nan 0.000 0.451 257 K N 0.194 120.640 120.400 0.076 0.000 2.280 257 K HA -0.069 4.251 4.320 0.001 0.000 0.202 257 K C 1.750 178.348 176.600 -0.004 0.000 1.047 257 K CA 1.608 57.919 56.287 0.040 0.000 0.942 257 K CB -0.351 32.181 32.500 0.054 0.000 0.739 257 K HN 0.064 nan 8.250 nan 0.000 0.457 258 V N -0.250 119.651 119.914 -0.023 0.000 2.627 258 V HA 0.135 4.255 4.120 0.001 0.000 0.239 258 V C 0.182 176.074 176.094 -0.336 0.000 1.077 258 V CA 0.266 62.452 62.300 -0.190 0.000 1.103 258 V CB -0.003 31.685 31.823 -0.225 0.000 0.802 258 V HN 0.718 nan 8.190 nan 0.000 0.482 259 H N -0.157 118.924 119.070 0.019 0.000 2.718 259 H HA 0.476 5.033 4.556 0.001 0.000 0.295 259 H C 1.151 176.492 175.328 0.023 0.000 1.051 259 H CA 0.249 56.302 56.048 0.008 0.000 1.260 259 H CB 1.285 31.043 29.762 -0.007 0.000 1.403 259 H HN 0.220 nan 8.280 nan 0.000 0.488 260 G N 1.899 110.762 108.800 0.104 0.000 2.564 260 G HA2 -0.273 3.687 3.960 0.001 0.000 0.216 260 G HA3 -0.273 3.687 3.960 0.001 0.000 0.216 260 G C 1.168 176.109 174.900 0.068 0.000 1.124 260 G CA 1.094 46.235 45.100 0.069 0.000 0.764 260 G HN 0.710 nan 8.290 nan 0.000 0.550 261 D N -0.041 120.409 120.400 0.083 0.000 2.366 261 D HA 0.000 4.641 4.640 0.001 0.000 0.205 261 D C 1.109 177.441 176.300 0.052 0.000 1.022 261 D CA -0.423 53.611 54.000 0.056 0.000 0.868 261 D CB -0.283 40.541 40.800 0.040 0.000 0.953 261 D HN 0.291 nan 8.370 nan 0.000 0.514 262 I N 3.009 123.623 120.570 0.074 0.000 2.494 262 I HA 0.051 4.221 4.170 0.001 0.000 0.289 262 I C 0.136 176.280 176.117 0.045 0.000 1.106 262 I CA -0.031 61.308 61.300 0.065 0.000 1.369 262 I CB 0.133 38.205 38.000 0.120 0.000 1.410 262 I HN 0.044 nan 8.210 nan 0.000 0.523 263 D N 5.262 125.680 120.400 0.030 0.000 2.654 263 D HA 0.128 4.768 4.640 0.001 0.000 0.255 263 D C 0.689 177.010 176.300 0.035 0.000 1.101 263 D CA -0.781 53.244 54.000 0.041 0.000 1.116 263 D CB 0.380 41.220 40.800 0.067 0.000 1.348 263 D HN 0.292 nan 8.370 nan 0.000 0.609 264 F N 0.326 120.241 119.950 -0.058 0.000 2.120 264 F HA -0.230 4.297 4.527 0.001 0.000 0.300 264 F C 1.926 177.722 175.800 -0.007 0.000 1.095 264 F CA 1.756 59.723 58.000 -0.055 0.000 1.249 264 F CB -0.099 38.876 39.000 -0.042 0.000 0.995 264 F HN 0.118 nan 8.300 nan 0.000 0.480 265 V N 0.608 120.623 119.914 0.168 0.000 2.255 265 V HA -0.393 3.727 4.120 0.001 0.000 0.247 265 V C 2.490 178.592 176.094 0.013 0.000 1.051 265 V CA 2.352 64.710 62.300 0.098 0.000 1.018 265 V CB -0.654 31.241 31.823 0.120 0.000 0.641 265 V HN 0.515 nan 8.190 nan 0.000 0.445 266 M N -0.865 118.746 119.600 0.017 0.000 2.149 266 M HA -0.205 4.276 4.480 0.001 0.000 0.261 266 M C 2.002 178.332 176.300 0.049 0.000 1.064 266 M CA 1.966 57.282 55.300 0.027 0.000 1.102 266 M CB -0.140 32.473 32.600 0.022 0.000 1.369 266 M HN 0.271 nan 8.290 nan 0.000 0.408 267 L N -0.782 120.411 121.223 -0.050 0.000 2.044 267 L HA -0.090 4.250 4.340 0.001 0.000 0.205 267 L C 2.683 179.686 176.870 0.222 0.000 1.075 267 L CA 1.124 55.959 54.840 -0.008 0.000 0.747 267 L CB -1.012 40.740 42.059 -0.511 0.000 0.903 267 L HN 0.353 nan 8.230 nan 0.000 0.435 268 A N 1.202 123.945 122.820 -0.129 0.000 1.969 268 A HA -0.194 4.127 4.320 0.001 0.000 0.218 268 A C 2.249 179.841 177.584 0.013 0.000 1.169 268 A CA 1.603 53.548 52.037 -0.153 0.000 0.635 268 A CB -0.398 18.321 19.000 -0.468 0.000 0.810 268 A HN 0.532 nan 8.150 nan 0.000 0.445 269 K N -1.538 118.887 120.400 0.042 0.000 2.362 269 K HA -0.061 4.259 4.320 0.001 0.000 0.200 269 K C 0.191 176.826 176.600 0.058 0.000 1.046 269 K CA 1.376 57.696 56.287 0.054 0.000 0.952 269 K CB -0.092 32.439 32.500 0.053 0.000 0.753 269 K HN 0.267 nan 8.250 nan 0.000 0.466 270 N N 0.840 119.595 118.700 0.091 0.000 2.751 270 N HA 0.166 4.907 4.740 0.001 0.000 0.234 270 N C -2.953 172.551 175.510 -0.009 0.000 1.403 270 N CA -1.747 51.329 53.050 0.043 0.000 0.747 270 N CB 1.480 39.995 38.487 0.047 0.000 1.326 270 N HN -0.059 nan 8.380 nan 0.000 0.532 271 P HA 0.187 nan 4.420 nan 0.000 0.231 271 P C -0.644 176.229 177.300 -0.712 0.000 1.811 271 P CA 0.061 62.950 63.100 -0.352 0.000 1.051 271 P CB -0.396 31.271 31.700 -0.055 0.000 1.951 272 T N -1.818 112.200 114.554 -0.893 0.000 2.906 272 T HA 0.447 4.797 4.350 0.001 0.000 0.295 272 T C 1.173 175.497 174.700 -0.626 0.000 1.061 272 T CA -0.819 60.917 62.100 -0.607 0.000 1.000 272 T CB 1.001 69.703 68.868 -0.276 0.000 1.103 272 T HN -0.092 nan 8.240 nan 0.000 0.486 273 I N 0.843 121.212 120.570 -0.335 0.000 2.264 273 I HA -0.142 4.029 4.170 0.001 0.000 0.248 273 I C 2.107 178.240 176.117 0.027 0.000 1.111 273 I CA 1.361 62.602 61.300 -0.098 0.000 1.382 273 I CB -0.238 37.723 38.000 -0.065 0.000 1.060 273 I HN 0.700 nan 8.210 nan 0.000 0.418 274 D N 0.829 121.221 120.400 -0.013 0.000 2.104 274 D HA -0.171 4.469 4.640 0.001 0.000 0.194 274 D C 2.262 178.614 176.300 0.087 0.000 0.994 274 D CA 1.739 55.775 54.000 0.059 0.000 0.830 274 D CB -0.166 40.644 40.800 0.016 0.000 0.959 274 D HN 0.371 nan 8.370 nan 0.000 0.452 275 A N 0.047 122.876 122.820 0.015 0.000 1.929 275 A HA -0.130 4.190 4.320 0.001 0.000 0.216 275 A C 1.950 179.686 177.584 0.253 0.000 1.176 275 A CA 0.822 52.905 52.037 0.076 0.000 0.628 275 A CB -0.814 18.199 19.000 0.022 0.000 0.816 275 A HN 0.229 nan 8.150 nan 0.000 0.444 276 W N -1.001 120.347 121.300 0.081 0.000 2.453 276 W HA -0.026 4.634 4.660 0.001 0.000 0.289 276 W C 2.305 178.824 176.519 -0.000 0.000 1.215 276 W CA -0.375 57.020 57.345 0.083 0.000 1.297 276 W CB -1.302 28.283 29.460 0.208 0.000 1.113 276 W HN 0.633 nan 8.180 nan 0.000 0.551 277 W N 2.010 123.367 121.300 0.095 0.000 2.358 277 W HA -0.239 4.421 4.660 0.001 0.000 0.303 277 W C 2.082 178.580 176.519 -0.036 0.000 1.208 277 W CA 1.786 59.114 57.345 -0.028 0.000 1.274 277 W CB -0.353 29.093 29.460 -0.024 0.000 1.138 277 W HN -0.074 nan 8.180 nan 0.000 0.515 278 K N 0.668 120.987 120.400 -0.136 0.000 2.103 278 K HA -0.220 4.100 4.320 0.001 0.000 0.207 278 K C 2.190 178.621 176.600 -0.280 0.000 1.048 278 K CA 1.632 57.773 56.287 -0.243 0.000 0.930 278 K CB -0.521 31.936 32.500 -0.071 0.000 0.716 278 K HN 0.240 nan 8.250 nan 0.000 0.444 279 L N 0.569 121.686 121.223 -0.176 0.000 2.093 279 L HA -0.147 4.194 4.340 0.001 0.000 0.208 279 L C 2.212 178.875 176.870 -0.345 0.000 1.085 279 L CA 0.818 55.533 54.840 -0.208 0.000 0.755 279 L CB -0.148 41.881 42.059 -0.050 0.000 0.904 279 L HN 0.218 nan 8.230 nan 0.000 0.435 280 L N -1.531 119.471 121.223 -0.368 0.000 2.240 280 L HA -0.092 4.248 4.340 0.001 0.000 0.211 280 L C 2.555 179.176 176.870 -0.416 0.000 1.106 280 L CA 0.492 55.117 54.840 -0.358 0.000 0.793 280 L CB -0.198 41.599 42.059 -0.437 0.000 0.927 280 L HN 0.126 nan 8.230 nan 0.000 0.446 281 S N -0.246 115.021 115.700 -0.721 0.000 2.371 281 S HA -0.054 4.417 4.470 0.001 0.000 0.224 281 S C 0.688 175.114 174.600 -0.290 0.000 1.029 281 S CA 0.251 58.037 58.200 -0.690 0.000 0.978 281 S CB -0.232 62.442 63.200 -0.876 0.000 0.833 281 S HN 0.414 nan 8.310 nan 0.000 0.466 282 R N 2.205 122.548 120.500 -0.262 0.000 2.481 282 R HA 0.222 4.563 4.340 0.001 0.000 0.291 282 R C 0.292 176.625 176.300 0.055 0.000 0.934 282 R CA 0.568 56.583 56.100 -0.143 0.000 1.116 282 R CB -0.461 29.699 30.300 -0.232 0.000 0.895 282 R HN 0.340 nan 8.270 nan 0.000 0.410 283 E N 0.000 120.210 120.200 0.017 0.000 2.725 283 E HA 0.000 4.350 4.350 0.001 0.000 0.291 283 E CA 0.000 56.419 56.400 0.031 0.000 0.976 283 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440