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 2gyc_1_2 DATA FIRST_RESID 5 DATA SEQUENCE KRMRVIREKV DATKQYDINE AIALLKELAT AKFVESVDVA VNLGIDARKS DATA SEQUENCE DQNVRGATVL PHGTGRSVRV AVFTQGANAE AAKAAGAELV GMEDLADQIK DATA SEQUENCE KGEMNFDVVI ASPDAMRVVG QLGQVLGPRG LMPNPKVGTV TPNVAEAVKN DATA SEQUENCE AKAGQVRYRN DKNGIIHTTI GKVDFDADKL KENLEALLVA LKKAKPTQAK DATA SEQUENCE GVYIKKVSIS TTMGAGVAVD QA 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 0.000 176.594 176.600 -0.010 0.000 0.988 5 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 5 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 6 R N 1.241 121.733 120.500 -0.012 0.000 2.341 6 R HA -0.052 4.288 4.340 0.000 0.000 0.213 6 R C 1.096 177.386 176.300 -0.016 0.000 1.082 6 R CA 1.359 57.450 56.100 -0.016 0.000 1.017 6 R CB 0.058 30.346 30.300 -0.020 0.000 0.860 6 R HN 0.456 nan 8.270 nan 0.000 0.473 7 M N 0.095 119.687 119.600 -0.013 0.000 2.254 7 M HA -0.093 4.387 4.480 0.000 0.000 0.265 7 M C 2.124 178.418 176.300 -0.010 0.000 1.066 7 M CA 1.257 56.549 55.300 -0.013 0.000 1.123 7 M CB -0.943 31.651 32.600 -0.010 0.000 1.388 7 M HN 0.235 nan 8.290 nan 0.000 0.425 8 R N 0.448 120.943 120.500 -0.008 0.000 2.119 8 R HA -0.163 4.177 4.340 0.000 0.000 0.246 8 R C 1.984 178.280 176.300 -0.006 0.000 1.146 8 R CA 1.853 57.950 56.100 -0.006 0.000 0.962 8 R CB -0.362 29.935 30.300 -0.005 0.000 0.863 8 R HN 0.278 nan 8.270 nan 0.000 0.442 9 V N 0.311 120.220 119.914 -0.009 0.000 3.406 9 V HA -0.014 4.106 4.120 0.000 0.000 0.263 9 V C 1.640 177.726 176.094 -0.013 0.000 1.172 9 V CA 0.809 63.103 62.300 -0.010 0.000 1.140 9 V CB 0.090 31.905 31.823 -0.012 0.000 0.784 9 V HN 0.350 nan 8.190 nan 0.000 0.467 10 I N 0.473 121.034 120.570 -0.016 0.000 3.228 10 I HA 0.072 4.242 4.170 0.000 0.000 0.279 10 I C 2.429 178.535 176.117 -0.018 0.000 1.221 10 I CA 1.023 62.311 61.300 -0.021 0.000 1.458 10 I CB -0.177 37.808 38.000 -0.025 0.000 1.105 10 I HN 0.372 nan 8.210 nan 0.000 0.445 11 R N -0.061 120.433 120.500 -0.009 0.000 2.080 11 R HA 0.060 4.400 4.340 0.000 0.000 0.222 11 R C 1.626 177.930 176.300 0.008 0.000 1.107 11 R CA 0.994 57.093 56.100 -0.001 0.000 0.980 11 R CB -0.926 29.375 30.300 0.001 0.000 0.879 11 R HN 0.259 nan 8.270 nan 0.000 0.439 12 E N 1.210 121.414 120.200 0.007 0.000 2.401 12 E HA -0.121 4.229 4.350 0.000 0.000 0.199 12 E C 1.359 177.971 176.600 0.020 0.000 1.023 12 E CA 0.989 57.398 56.400 0.014 0.000 0.859 12 E CB 0.091 29.796 29.700 0.009 0.000 0.780 12 E HN 0.450 nan 8.360 nan 0.000 0.523 13 K N 0.062 120.468 120.400 0.010 0.000 2.284 13 K HA 0.099 4.419 4.320 0.000 0.000 0.198 13 K C 0.311 176.915 176.600 0.008 0.000 1.048 13 K CA 0.261 56.552 56.287 0.006 0.000 0.987 13 K CB 0.948 33.437 32.500 -0.019 0.000 0.800 13 K HN -0.117 nan 8.250 nan 0.000 0.486 14 V N 1.608 121.524 119.914 0.003 0.000 2.715 14 V HA 0.186 4.306 4.120 0.000 0.000 0.310 14 V C -0.801 175.357 176.094 0.106 0.000 1.054 14 V CA -1.055 61.248 62.300 0.005 0.000 0.928 14 V CB 1.958 33.739 31.823 -0.071 0.000 1.007 14 V HN 0.082 nan 8.190 nan 0.000 0.437 15 D N 2.493 123.043 120.400 0.250 0.000 2.453 15 D HA 0.451 5.091 4.640 0.000 0.000 0.238 15 D C 0.769 177.183 176.300 0.189 0.000 1.088 15 D CA -0.161 53.958 54.000 0.199 0.000 0.854 15 D CB 2.148 43.053 40.800 0.175 0.000 1.076 15 D HN 0.595 nan 8.370 nan 0.000 0.533 16 A N 3.011 125.891 122.820 0.100 0.000 2.024 16 A HA -0.141 4.179 4.320 0.000 0.000 0.220 16 A C 1.869 179.492 177.584 0.065 0.000 1.164 16 A CA 1.576 53.658 52.037 0.075 0.000 0.643 16 A CB -0.131 18.893 19.000 0.040 0.000 0.806 16 A HN 0.592 nan 8.150 nan 0.000 0.451 17 T N -0.763 113.821 114.554 0.050 0.000 2.937 17 T HA 0.043 4.393 4.350 0.000 0.000 0.260 17 T C 1.063 175.766 174.700 0.005 0.000 1.051 17 T CA 0.845 62.958 62.100 0.021 0.000 1.141 17 T CB -0.061 68.810 68.868 0.005 0.000 0.879 17 T HN 0.528 nan 8.240 nan 0.000 0.459 18 K N 2.360 122.754 120.400 -0.011 0.000 2.270 18 K HA 0.118 4.438 4.320 0.000 0.000 0.276 18 K C -0.138 176.424 176.600 -0.063 0.000 1.023 18 K CA -0.153 56.057 56.287 -0.130 0.000 0.955 18 K CB 0.491 32.775 32.500 -0.360 0.000 0.975 18 K HN 0.116 nan 8.250 nan 0.000 0.471 19 Q N 4.437 124.183 119.800 -0.091 0.000 2.563 19 Q HA 0.128 4.468 4.340 0.000 0.000 0.232 19 Q C -1.229 174.777 176.000 0.011 0.000 1.106 19 Q CA -0.730 55.089 55.803 0.027 0.000 0.913 19 Q CB 0.276 29.022 28.738 0.013 0.000 1.175 19 Q HN 0.486 nan 8.270 nan 0.000 0.540 20 Y N 0.762 121.061 120.300 -0.002 0.000 2.459 20 Y HA -0.039 4.511 4.550 0.000 0.000 0.349 20 Y C 1.036 176.936 175.900 -0.001 0.000 1.266 20 Y CA 0.243 58.343 58.100 -0.001 0.000 1.483 20 Y CB 0.366 38.826 38.460 -0.000 0.000 1.362 20 Y HN 0.507 nan 8.280 nan 0.000 0.628 21 D N -0.000 120.495 120.400 0.159 0.000 2.478 21 D HA 0.145 4.785 4.640 0.000 0.000 0.269 21 D C 1.258 177.607 176.300 0.083 0.000 1.232 21 D CA -0.246 53.807 54.000 0.088 0.000 1.059 21 D CB 0.855 41.689 40.800 0.057 0.000 1.104 21 D HN 0.294 nan 8.370 nan 0.000 0.566 22 I N 0.679 121.280 120.570 0.051 0.000 2.072 22 I HA -0.262 3.908 4.170 0.000 0.000 0.235 22 I C 2.143 178.281 176.117 0.036 0.000 1.058 22 I CA 1.352 62.673 61.300 0.036 0.000 1.320 22 I CB -0.918 37.097 38.000 0.024 0.000 1.047 22 I HN 0.379 nan 8.210 nan 0.000 0.397 23 N N 0.724 119.446 118.700 0.037 0.000 2.060 23 N HA -0.246 4.494 4.740 0.000 0.000 0.195 23 N C 1.777 177.313 175.510 0.044 0.000 1.028 23 N CA 1.902 54.974 53.050 0.036 0.000 0.861 23 N CB -0.114 38.393 38.487 0.035 0.000 1.029 23 N HN 0.436 nan 8.380 nan 0.000 0.428 24 E N -0.325 119.916 120.200 0.068 0.000 2.077 24 E HA -0.167 4.183 4.350 0.000 0.000 0.193 24 E C 2.049 178.681 176.600 0.054 0.000 0.989 24 E CA 1.036 57.494 56.400 0.097 0.000 0.800 24 E CB -0.280 29.530 29.700 0.185 0.000 0.746 24 E HN 0.529 nan 8.360 nan 0.000 0.452 25 A N 1.477 124.321 122.820 0.040 0.000 1.859 25 A HA -0.239 4.081 4.320 0.000 0.000 0.217 25 A C 2.173 179.729 177.584 -0.047 0.000 1.198 25 A CA 1.675 53.690 52.037 -0.037 0.000 0.629 25 A CB -0.728 18.267 19.000 -0.009 0.000 0.830 25 A HN 0.114 nan 8.150 nan 0.000 0.446 26 I N 0.337 120.899 120.570 -0.014 0.000 2.194 26 I HA -0.290 3.880 4.170 0.000 0.000 0.246 26 I C 2.873 178.986 176.117 -0.007 0.000 1.093 26 I CA 1.417 62.712 61.300 -0.008 0.000 1.355 26 I CB -0.765 37.241 38.000 0.011 0.000 1.046 26 I HN 0.358 nan 8.210 nan 0.000 0.413 27 A N 0.116 122.935 122.820 -0.001 0.000 1.851 27 A HA -0.217 4.103 4.320 0.000 0.000 0.216 27 A C 2.276 179.848 177.584 -0.021 0.000 1.195 27 A CA 1.946 53.984 52.037 0.002 0.000 0.622 27 A CB -1.188 17.823 19.000 0.018 0.000 0.831 27 A HN 0.392 nan 8.150 nan 0.000 0.444 28 L N -0.808 120.383 121.223 -0.053 0.000 2.191 28 L HA -0.089 4.251 4.340 0.000 0.000 0.212 28 L C 2.155 178.969 176.870 -0.093 0.000 1.103 28 L CA 1.735 56.517 54.840 -0.096 0.000 0.769 28 L CB -0.606 41.320 42.059 -0.220 0.000 0.908 28 L HN 0.381 nan 8.230 nan 0.000 0.438 29 L N -0.321 120.854 121.223 -0.079 0.000 2.017 29 L HA -0.232 4.108 4.340 0.000 0.000 0.208 29 L C 2.462 179.311 176.870 -0.034 0.000 1.073 29 L CA 1.885 56.689 54.840 -0.060 0.000 0.745 29 L CB -0.661 41.372 42.059 -0.044 0.000 0.894 29 L HN 0.251 nan 8.230 nan 0.000 0.432 30 K N -0.130 120.260 120.400 -0.017 0.000 2.032 30 K HA -0.241 4.079 4.320 0.000 0.000 0.209 30 K C 1.837 178.428 176.600 -0.014 0.000 1.048 30 K CA 1.997 58.283 56.287 -0.002 0.000 0.927 30 K CB -0.402 32.105 32.500 0.011 0.000 0.712 30 K HN 0.667 nan 8.250 nan 0.000 0.441 31 E N 1.129 121.317 120.200 -0.021 0.000 2.409 31 E HA -0.148 4.202 4.350 0.000 0.000 0.198 31 E C 1.512 178.092 176.600 -0.034 0.000 1.024 31 E CA 0.735 57.120 56.400 -0.024 0.000 0.861 31 E CB -0.199 29.488 29.700 -0.023 0.000 0.788 31 E HN 0.306 nan 8.360 nan 0.000 0.521 32 L N 0.263 121.462 121.223 -0.040 0.000 2.592 32 L HA 0.235 4.575 4.340 0.000 0.000 0.227 32 L C 1.810 178.655 176.870 -0.042 0.000 1.127 32 L CA 0.272 55.085 54.840 -0.045 0.000 0.884 32 L CB 0.234 42.260 42.059 -0.056 0.000 1.065 32 L HN 0.180 nan 8.230 nan 0.000 0.457 33 A N -0.816 121.981 122.820 -0.039 0.000 2.507 33 A HA 0.164 4.484 4.320 0.000 0.000 0.270 33 A C 0.789 178.332 177.584 -0.068 0.000 1.318 33 A CA -0.152 51.857 52.037 -0.046 0.000 0.924 33 A CB -0.417 18.569 19.000 -0.022 0.000 1.061 33 A HN 0.137 nan 8.150 nan 0.000 0.516 34 T N 2.115 116.632 114.554 -0.061 0.000 3.121 34 T HA 0.470 4.820 4.350 0.000 0.000 0.256 34 T C 0.474 175.116 174.700 -0.096 0.000 0.942 34 T CA 0.899 62.959 62.100 -0.067 0.000 1.158 34 T CB -0.437 68.402 68.868 -0.048 0.000 0.963 34 T HN 0.677 nan 8.240 nan 0.000 0.660 35 A N 3.308 126.041 122.820 -0.144 0.000 3.742 35 A HA 0.740 5.061 4.320 0.000 0.000 0.282 35 A C -0.922 176.495 177.584 -0.278 0.000 1.117 35 A CA -0.937 50.976 52.037 -0.206 0.000 0.624 35 A CB 0.889 19.734 19.000 -0.259 0.000 1.548 35 A HN 0.327 nan 8.150 nan 0.000 0.723 36 K N 0.328 120.471 120.400 -0.430 0.000 2.126 36 K HA 0.566 4.886 4.320 0.000 0.000 0.257 36 K C 0.213 176.321 176.600 -0.820 0.000 1.007 36 K CA 0.243 56.270 56.287 -0.433 0.000 0.928 36 K CB 0.105 32.448 32.500 -0.263 0.000 1.013 36 K HN 1.250 nan 8.250 nan 0.000 0.473 37 F N -1.760 118.195 119.950 0.009 0.000 1.374 37 F HA -0.318 4.209 4.527 0.000 0.000 0.067 37 F C -0.089 175.724 175.800 0.020 0.000 0.131 37 F CA -0.305 57.702 58.000 0.013 0.000 0.284 37 F CB -1.447 37.560 39.000 0.012 0.000 0.721 37 F HN 0.188 nan 8.300 nan 0.000 0.665 38 V N 2.133 122.365 119.914 0.530 0.000 2.389 38 V HA 0.294 4.414 4.120 0.000 0.000 0.264 38 V C 0.274 176.654 176.094 0.475 0.000 1.049 38 V CA 0.100 62.608 62.300 0.346 0.000 0.932 38 V CB 0.687 32.654 31.823 0.241 0.000 1.011 38 V HN 0.934 nan 8.190 nan 0.000 0.475 39 E N 4.997 125.356 120.200 0.265 0.000 2.373 39 E HA 0.256 4.606 4.350 0.000 0.000 0.267 39 E C -0.399 176.306 176.600 0.175 0.000 1.032 39 E CA -0.240 56.311 56.400 0.251 0.000 0.889 39 E CB 0.849 30.596 29.700 0.079 0.000 0.984 39 E HN 0.738 nan 8.360 nan 0.000 0.425 40 S N 2.950 118.742 115.700 0.153 0.000 2.438 40 S HA 0.288 4.758 4.470 0.000 0.000 0.293 40 S C -0.582 174.039 174.600 0.034 0.000 1.141 40 S CA -0.888 57.350 58.200 0.065 0.000 1.080 40 S CB 1.345 64.575 63.200 0.049 0.000 0.978 40 S HN 0.391 nan 8.310 nan 0.000 0.479 41 V N 3.589 123.495 119.914 -0.014 0.000 2.644 41 V HA 0.468 4.588 4.120 0.000 0.000 0.295 41 V C -0.247 175.830 176.094 -0.028 0.000 1.053 41 V CA -0.596 61.692 62.300 -0.019 0.000 0.987 41 V CB 1.646 33.443 31.823 -0.044 0.000 1.006 41 V HN 0.771 nan 8.190 nan 0.000 0.472 42 D N 0.941 121.343 120.400 0.004 0.000 2.531 42 D HA 0.682 5.322 4.640 0.000 0.000 0.244 42 D C -1.286 175.025 176.300 0.018 0.000 1.090 42 D CA -0.329 53.678 54.000 0.012 0.000 0.989 42 D CB 2.275 43.177 40.800 0.169 0.000 1.433 42 D HN 0.300 nan 8.370 nan 0.000 0.492 43 V N 0.781 120.696 119.914 0.001 0.000 2.380 43 V HA 0.720 4.840 4.120 0.000 0.000 0.286 43 V C -0.675 175.452 176.094 0.055 0.000 1.015 43 V CA -0.768 61.536 62.300 0.007 0.000 0.834 43 V CB 1.223 33.024 31.823 -0.037 0.000 1.009 43 V HN 0.713 nan 8.190 nan 0.000 0.428 44 A N 5.099 127.958 122.820 0.066 0.000 2.288 44 A HA 0.929 5.249 4.320 0.000 0.000 0.320 44 A C -0.378 177.204 177.584 -0.003 0.000 1.217 44 A CA -0.526 51.547 52.037 0.061 0.000 0.840 44 A CB 1.468 20.492 19.000 0.039 0.000 1.179 44 A HN 1.401 nan 8.150 nan 0.000 0.504 45 V N 0.800 120.694 119.914 -0.033 0.000 2.962 45 V HA 0.605 4.726 4.120 0.000 0.000 0.313 45 V C -0.394 175.637 176.094 -0.105 0.000 1.099 45 V CA -1.203 61.053 62.300 -0.072 0.000 0.971 45 V CB 2.040 33.804 31.823 -0.099 0.000 1.028 45 V HN 0.815 nan 8.190 nan 0.000 0.430 46 N N 2.894 121.526 118.700 -0.113 0.000 2.422 46 N HA 0.438 5.178 4.740 0.000 0.000 0.264 46 N C -1.010 174.372 175.510 -0.213 0.000 1.063 46 N CA -0.292 52.683 53.050 -0.125 0.000 0.959 46 N CB 0.994 39.431 38.487 -0.084 0.000 1.087 46 N HN 0.804 nan 8.380 nan 0.000 0.483 47 L N 1.861 122.942 121.223 -0.236 0.000 2.309 47 L HA 0.455 4.795 4.340 0.000 0.000 0.282 47 L C 1.207 177.972 176.870 -0.176 0.000 1.036 47 L CA -1.035 53.588 54.840 -0.363 0.000 0.806 47 L CB 1.797 43.631 42.059 -0.374 0.000 1.220 47 L HN 0.559 nan 8.230 nan 0.000 0.429 48 G N 5.341 114.066 108.800 -0.126 0.000 3.727 48 G HA2 0.480 4.441 3.960 0.000 0.000 0.301 48 G HA3 0.480 4.441 3.960 0.000 0.000 0.301 48 G C -0.255 174.673 174.900 0.047 0.000 1.128 48 G CA -0.066 45.024 45.100 -0.016 0.000 1.545 48 G HN 0.384 nan 8.290 nan 0.000 0.555 49 I N -1.759 118.834 120.570 0.038 0.000 2.828 49 I HA 0.549 4.719 4.170 0.000 0.000 0.302 49 I C -1.431 174.709 176.117 0.038 0.000 1.101 49 I CA -1.864 59.475 61.300 0.065 0.000 1.031 49 I CB 2.073 40.136 38.000 0.104 0.000 1.231 49 I HN 0.079 nan 8.210 nan 0.000 0.427 50 D N 3.825 124.247 120.400 0.037 0.000 2.346 50 D HA 0.466 5.106 4.640 0.000 0.000 0.267 50 D C 1.301 177.616 176.300 0.025 0.000 1.320 50 D CA 0.655 54.670 54.000 0.025 0.000 0.951 50 D CB 1.198 42.012 40.800 0.023 0.000 1.079 50 D HN 0.695 nan 8.370 nan 0.000 0.509 51 A N 5.302 128.134 122.820 0.019 0.000 1.912 51 A HA -0.352 3.968 4.320 0.000 0.000 0.217 51 A C 2.131 179.726 177.584 0.018 0.000 1.309 51 A CA 1.979 54.026 52.037 0.017 0.000 0.726 51 A CB -0.596 18.410 19.000 0.010 0.000 0.840 51 A HN 0.764 nan 8.150 nan 0.000 0.473 52 R N 0.021 120.529 120.500 0.013 0.000 2.191 52 R HA -0.194 4.146 4.340 0.000 0.000 0.248 52 R C 0.474 176.783 176.300 0.014 0.000 1.127 52 R CA 1.863 57.970 56.100 0.012 0.000 0.943 52 R CB -0.764 29.542 30.300 0.009 0.000 0.891 52 R HN 0.555 nan 8.270 nan 0.000 0.439 53 K N 0.989 121.398 120.400 0.016 0.000 2.530 53 K HA -0.083 4.237 4.320 0.000 0.000 0.280 53 K C 1.417 178.029 176.600 0.021 0.000 1.004 53 K CA 0.392 56.689 56.287 0.017 0.000 1.071 53 K CB 0.631 33.142 32.500 0.019 0.000 0.876 53 K HN 0.303 nan 8.250 nan 0.000 0.487 54 S N 1.795 117.506 115.700 0.018 0.000 2.406 54 S HA -0.137 4.333 4.470 0.000 0.000 0.228 54 S C 1.274 175.888 174.600 0.024 0.000 1.020 54 S CA 1.131 59.343 58.200 0.019 0.000 0.965 54 S CB -0.091 63.117 63.200 0.013 0.000 0.798 54 S HN 0.787 nan 8.310 nan 0.000 0.488 55 D N 0.682 121.095 120.400 0.022 0.000 2.378 55 D HA -0.107 4.533 4.640 0.000 0.000 0.222 55 D C 1.493 177.813 176.300 0.033 0.000 0.980 55 D CA 0.482 54.496 54.000 0.023 0.000 0.907 55 D CB -0.233 40.577 40.800 0.017 0.000 0.899 55 D HN 0.369 nan 8.370 nan 0.000 0.527 56 Q N 0.186 120.010 119.800 0.040 0.000 2.376 56 Q HA 0.074 4.414 4.340 0.000 0.000 0.206 56 Q C 0.462 176.507 176.000 0.076 0.000 0.921 56 Q CA 0.001 55.838 55.803 0.057 0.000 0.911 56 Q CB -0.003 28.765 28.738 0.051 0.000 1.032 56 Q HN 0.351 nan 8.270 nan 0.000 0.510 57 N N 1.085 119.824 118.700 0.064 0.000 2.395 57 N HA 0.008 4.748 4.740 0.000 0.000 0.246 57 N C -0.478 175.095 175.510 0.105 0.000 1.246 57 N CA 0.407 53.502 53.050 0.076 0.000 0.879 57 N CB 1.011 39.531 38.487 0.056 0.000 1.098 57 N HN -0.151 nan 8.380 nan 0.000 0.444 58 V N 2.298 122.298 119.914 0.144 0.000 2.409 58 V HA 0.431 4.551 4.120 0.000 0.000 0.290 58 V C 0.183 176.441 176.094 0.273 0.000 1.017 58 V CA -0.663 61.764 62.300 0.212 0.000 0.841 58 V CB 1.381 33.364 31.823 0.266 0.000 1.003 58 V HN 0.606 nan 8.190 nan 0.000 0.426 59 R N 2.811 123.432 120.500 0.202 0.000 2.651 59 R HA 0.817 5.157 4.340 0.000 0.000 0.278 59 R C -0.199 175.976 176.300 -0.207 0.000 1.010 59 R CA 0.109 56.217 56.100 0.014 0.000 0.896 59 R CB 2.458 32.738 30.300 -0.033 0.000 1.211 59 R HN 0.913 nan 8.270 nan 0.000 0.456 60 G N 0.941 109.224 108.800 -0.861 0.000 2.364 60 G HA2 0.579 4.539 3.960 0.000 0.000 0.286 60 G HA3 0.579 4.539 3.960 0.000 0.000 0.286 60 G C -1.964 172.416 174.900 -0.867 0.000 1.241 60 G CA -0.094 44.610 45.100 -0.660 0.000 0.887 60 G HN 0.770 nan 8.290 nan 0.000 0.484 61 A N -1.097 121.511 122.820 -0.352 0.000 2.549 61 A HA 0.876 5.196 4.320 0.000 0.000 0.297 61 A C -0.732 176.893 177.584 0.068 0.000 1.061 61 A CA 0.235 52.185 52.037 -0.144 0.000 0.690 61 A CB 1.874 20.807 19.000 -0.111 0.000 1.287 61 A HN 1.650 nan 8.150 nan 0.000 0.402 62 T N 0.656 115.279 114.554 0.114 0.000 2.848 62 T HA 0.485 4.835 4.350 0.000 0.000 0.285 62 T C -0.793 173.933 174.700 0.042 0.000 0.995 62 T CA -0.295 61.866 62.100 0.102 0.000 0.970 62 T CB 0.923 69.871 68.868 0.133 0.000 0.976 62 T HN 0.902 nan 8.240 nan 0.000 0.441 63 V N 7.356 127.284 119.914 0.023 0.000 2.266 63 V HA 0.207 4.327 4.120 0.000 0.000 0.240 63 V C 0.736 176.826 176.094 -0.006 0.000 1.225 63 V CA 0.043 62.343 62.300 0.001 0.000 1.237 63 V CB -1.419 30.402 31.823 -0.003 0.000 1.343 63 V HN 0.708 nan 8.190 nan 0.000 0.496 64 L N 5.196 126.413 121.223 -0.011 0.000 2.479 64 L HA 0.420 4.760 4.340 0.000 0.000 0.249 64 L C -1.133 175.717 176.870 -0.033 0.000 1.178 64 L CA -1.670 53.159 54.840 -0.019 0.000 0.811 64 L CB 0.268 42.312 42.059 -0.026 0.000 1.187 64 L HN 0.387 nan 8.230 nan 0.000 0.480 65 P HA 0.090 nan 4.420 nan 0.000 0.264 65 P C -1.168 176.098 177.300 -0.056 0.000 1.229 65 P CA 0.479 63.578 63.100 -0.002 0.000 0.780 65 P CB 0.230 31.983 31.700 0.087 0.000 0.808 66 H N 1.269 120.365 119.070 0.044 0.000 6.202 66 H HA 0.179 4.735 4.556 0.000 0.000 0.877 66 H C 0.377 175.728 175.328 0.037 0.000 1.980 66 H CA 0.061 56.134 56.048 0.043 0.000 1.414 66 H CB -1.092 28.704 29.762 0.058 0.000 4.652 66 H HN 0.842 nan 8.280 nan 0.000 0.682 67 G N 2.316 111.199 108.800 0.138 0.000 2.678 67 G HA2 0.109 4.069 3.960 0.000 0.000 0.175 67 G HA3 0.109 4.069 3.960 0.000 0.000 0.175 67 G C -0.582 174.353 174.900 0.059 0.000 1.078 67 G CA -0.170 44.982 45.100 0.087 0.000 0.864 67 G HN 0.673 nan 8.290 nan 0.000 0.521 68 T N -0.428 114.158 114.554 0.053 0.000 2.952 68 T HA 0.964 5.314 4.350 0.000 0.000 0.305 68 T C 0.505 175.225 174.700 0.034 0.000 1.064 68 T CA 0.527 62.649 62.100 0.037 0.000 1.008 68 T CB 2.043 70.927 68.868 0.027 0.000 1.078 68 T HN 2.135 nan 8.240 nan 0.000 0.459 69 G N 1.709 110.526 108.800 0.029 0.000 2.316 69 G HA2 -0.039 3.921 3.960 0.000 0.000 0.349 69 G HA3 -0.039 3.921 3.960 0.000 0.000 0.349 69 G C 0.320 175.234 174.900 0.024 0.000 1.274 69 G CA -0.622 44.493 45.100 0.025 0.000 1.018 69 G HN 0.644 nan 8.290 nan 0.000 0.486 70 R N -0.061 120.451 120.500 0.020 0.000 2.204 70 R HA -0.126 4.214 4.340 0.000 0.000 0.253 70 R C 2.864 179.177 176.300 0.021 0.000 1.172 70 R CA 1.978 58.089 56.100 0.018 0.000 0.994 70 R CB -0.383 29.926 30.300 0.015 0.000 0.874 70 R HN 0.463 nan 8.270 nan 0.000 0.462 71 S N 0.555 116.270 115.700 0.024 0.000 2.382 71 S HA -0.051 4.419 4.470 0.000 0.000 0.228 71 S C 0.850 175.470 174.600 0.033 0.000 1.027 71 S CA 0.388 58.603 58.200 0.026 0.000 0.991 71 S CB 0.021 63.237 63.200 0.027 0.000 0.823 71 S HN 0.058 nan 8.310 nan 0.000 0.469 72 V N 3.403 123.339 119.914 0.037 0.000 2.584 72 V HA 0.055 4.175 4.120 0.000 0.000 0.303 72 V C 0.577 176.703 176.094 0.052 0.000 1.035 72 V CA 0.546 62.873 62.300 0.046 0.000 1.172 72 V CB -0.154 31.696 31.823 0.045 0.000 0.896 72 V HN 0.351 nan 8.190 nan 0.000 0.486 73 R N 3.851 124.394 120.500 0.072 0.000 2.196 73 R HA 0.474 4.814 4.340 0.000 0.000 0.340 73 R C -0.755 175.610 176.300 0.108 0.000 1.043 73 R CA -0.451 55.700 56.100 0.086 0.000 0.883 73 R CB 1.172 31.535 30.300 0.104 0.000 1.078 73 R HN 0.574 nan 8.270 nan 0.000 0.462 74 V N 2.145 122.100 119.914 0.069 0.000 2.567 74 V HA 0.525 4.645 4.120 0.000 0.000 0.289 74 V C 0.259 176.370 176.094 0.029 0.000 1.049 74 V CA -0.686 61.646 62.300 0.052 0.000 0.969 74 V CB 1.624 33.464 31.823 0.027 0.000 0.995 74 V HN 0.837 nan 8.190 nan 0.000 0.471 75 A N 4.278 127.103 122.820 0.008 0.000 2.363 75 A HA 0.678 4.998 4.320 0.000 0.000 0.296 75 A C -0.764 176.831 177.584 0.017 0.000 1.237 75 A CA -0.452 51.557 52.037 -0.046 0.000 0.773 75 A CB 1.327 20.267 19.000 -0.099 0.000 1.153 75 A HN 0.801 nan 8.150 nan 0.000 0.473 76 V N 3.270 123.113 119.914 -0.118 0.000 2.539 76 V HA 0.808 4.928 4.120 0.000 0.000 0.292 76 V C -1.421 174.534 176.094 -0.233 0.000 1.045 76 V CA -0.554 61.726 62.300 -0.034 0.000 0.945 76 V CB 1.072 32.866 31.823 -0.048 0.000 0.993 76 V HN 0.614 nan 8.190 nan 0.000 0.464 77 F N 5.091 125.000 119.950 -0.069 0.000 2.610 77 F HA 0.614 5.141 4.527 0.000 0.000 0.355 77 F C 0.517 176.291 175.800 -0.043 0.000 1.140 77 F CA -0.354 57.611 58.000 -0.059 0.000 1.037 77 F CB 1.731 40.689 39.000 -0.070 0.000 1.287 77 F HN 0.717 nan 8.300 nan 0.000 0.457 78 T N -0.667 113.927 114.554 0.067 0.000 2.676 78 T HA 0.707 5.057 4.350 0.000 0.000 0.269 78 T C -1.018 173.699 174.700 0.029 0.000 0.952 78 T CA -0.810 61.316 62.100 0.043 0.000 1.040 78 T CB 2.448 71.323 68.868 0.012 0.000 1.352 78 T HN 0.513 nan 8.240 nan 0.000 0.554 79 Q N -0.821 118.989 119.800 0.016 0.000 2.377 79 Q HA 0.501 4.841 4.340 0.000 0.000 0.279 79 Q C 0.334 176.335 176.000 0.003 0.000 1.049 79 Q CA 0.038 55.848 55.803 0.010 0.000 0.825 79 Q CB 1.442 30.189 28.738 0.015 0.000 1.401 79 Q HN 1.473 nan 8.270 nan 0.000 0.404 80 G N 1.576 110.376 108.800 -0.001 0.000 2.550 80 G HA2 -0.395 3.565 3.960 0.000 0.000 0.277 80 G HA3 -0.395 3.565 3.960 0.000 0.000 0.277 80 G C 0.691 175.587 174.900 -0.006 0.000 1.190 80 G CA 0.551 45.649 45.100 -0.003 0.000 0.971 80 G HN 1.226 nan 8.290 nan 0.000 0.559 81 A N -0.214 122.602 122.820 -0.006 0.000 2.070 81 A HA -0.007 4.313 4.320 0.000 0.000 0.220 81 A C 2.111 179.689 177.584 -0.009 0.000 1.159 81 A CA 2.094 54.127 52.037 -0.007 0.000 0.656 81 A CB -0.506 18.491 19.000 -0.006 0.000 0.800 81 A HN 0.677 nan 8.150 nan 0.000 0.453 82 N N 0.674 119.370 118.700 -0.007 0.000 2.348 82 N HA -0.145 4.595 4.740 0.000 0.000 0.185 82 N C 1.758 177.260 175.510 -0.014 0.000 1.019 82 N CA 1.262 54.308 53.050 -0.007 0.000 0.880 82 N CB -0.312 38.175 38.487 -0.001 0.000 0.965 82 N HN 0.546 nan 8.380 nan 0.000 0.437 83 A N 1.437 124.246 122.820 -0.019 0.000 1.897 83 A HA -0.107 4.213 4.320 0.000 0.000 0.215 83 A C 2.105 179.670 177.584 -0.032 0.000 1.181 83 A CA 1.037 53.055 52.037 -0.032 0.000 0.620 83 A CB -0.284 18.696 19.000 -0.034 0.000 0.821 83 A HN 0.287 nan 8.150 nan 0.000 0.443 84 E N -0.084 120.102 120.200 -0.023 0.000 2.072 84 E HA -0.064 4.286 4.350 0.000 0.000 0.191 84 E C 2.262 178.851 176.600 -0.019 0.000 0.985 84 E CA 0.839 57.227 56.400 -0.021 0.000 0.801 84 E CB -0.290 29.400 29.700 -0.016 0.000 0.750 84 E HN 0.592 nan 8.360 nan 0.000 0.452 85 A N 1.472 124.282 122.820 -0.016 0.000 1.972 85 A HA -0.110 4.210 4.320 0.000 0.000 0.219 85 A C 2.335 179.909 177.584 -0.016 0.000 1.169 85 A CA 1.636 53.665 52.037 -0.013 0.000 0.635 85 A CB -0.461 18.533 19.000 -0.010 0.000 0.810 85 A HN 0.287 nan 8.150 nan 0.000 0.446 86 A N -0.436 122.371 122.820 -0.022 0.000 1.930 86 A HA -0.031 4.289 4.320 0.000 0.000 0.215 86 A C 2.087 179.652 177.584 -0.032 0.000 1.176 86 A CA 1.652 53.672 52.037 -0.028 0.000 0.632 86 A CB -0.328 18.648 19.000 -0.040 0.000 0.819 86 A HN 0.540 nan 8.150 nan 0.000 0.445 87 K N -0.049 120.331 120.400 -0.034 0.000 2.001 87 K HA -0.037 4.283 4.320 0.000 0.000 0.208 87 K C 2.039 178.626 176.600 -0.023 0.000 1.048 87 K CA 1.209 57.477 56.287 -0.032 0.000 0.932 87 K CB -0.328 32.152 32.500 -0.032 0.000 0.715 87 K HN 0.309 nan 8.250 nan 0.000 0.437 88 A N 0.741 123.550 122.820 -0.018 0.000 2.121 88 A HA -0.010 4.310 4.320 0.000 0.000 0.218 88 A C 2.138 179.715 177.584 -0.011 0.000 1.154 88 A CA 1.510 53.539 52.037 -0.013 0.000 0.679 88 A CB -0.533 18.460 19.000 -0.011 0.000 0.795 88 A HN 0.506 nan 8.150 nan 0.000 0.458 89 A N -1.424 121.389 122.820 -0.013 0.000 1.873 89 A HA 0.331 4.651 4.320 0.000 0.000 0.215 89 A C 1.940 179.519 177.584 -0.008 0.000 1.186 89 A CA 2.001 54.032 52.037 -0.010 0.000 0.616 89 A CB -0.613 18.381 19.000 -0.011 0.000 0.823 89 A HN 1.652 nan 8.150 nan 0.000 0.442 90 G N -3.233 105.560 108.800 -0.011 0.000 2.559 90 G HA2 0.320 4.280 3.960 0.000 0.000 0.202 90 G HA3 0.320 4.280 3.960 0.000 0.000 0.202 90 G C 0.288 175.182 174.900 -0.010 0.000 0.992 90 G CA 0.077 45.172 45.100 -0.008 0.000 0.764 90 G HN 1.355 nan 8.290 nan 0.000 0.525 91 A N 0.719 123.529 122.820 -0.017 0.000 2.524 91 A HA 0.554 4.874 4.320 0.000 0.000 0.250 91 A C 1.213 178.781 177.584 -0.026 0.000 1.078 91 A CA 1.117 53.141 52.037 -0.022 0.000 0.761 91 A CB 0.170 19.147 19.000 -0.039 0.000 1.012 91 A HN 0.470 nan 8.150 nan 0.000 0.500 92 E N 1.139 121.331 120.200 -0.013 0.000 2.077 92 E HA -0.123 4.228 4.350 0.000 0.000 0.193 92 E C -0.499 176.084 176.600 -0.028 0.000 0.989 92 E CA 0.853 57.247 56.400 -0.009 0.000 0.800 92 E CB -0.145 29.564 29.700 0.014 0.000 0.746 92 E HN 0.583 nan 8.360 nan 0.000 0.452 93 L N 0.824 122.018 121.223 -0.049 0.000 2.325 93 L HA 0.314 4.654 4.340 0.000 0.000 0.281 93 L C -0.650 176.102 176.870 -0.196 0.000 1.004 93 L CA -0.481 54.297 54.840 -0.103 0.000 0.823 93 L CB 1.986 43.995 42.059 -0.083 0.000 1.236 93 L HN -0.223 nan 8.230 nan 0.000 0.415 94 V N 1.498 121.287 119.914 -0.209 0.000 2.876 94 V HA 1.044 5.164 4.120 0.000 0.000 0.312 94 V C 0.174 176.097 176.094 -0.285 0.000 1.085 94 V CA -0.452 61.698 62.300 -0.250 0.000 0.945 94 V CB 1.841 33.579 31.823 -0.143 0.000 1.017 94 V HN 0.886 nan 8.190 nan 0.000 0.428 95 G N 2.151 110.752 108.800 -0.332 0.000 2.328 95 G HA2 0.474 4.434 3.960 0.000 0.000 0.295 95 G HA3 0.474 4.434 3.960 0.000 0.000 0.295 95 G C -1.267 173.523 174.900 -0.183 0.000 1.413 95 G CA -0.767 44.183 45.100 -0.249 0.000 0.817 95 G HN 0.492 nan 8.290 nan 0.000 0.546 96 M N -0.533 119.030 119.600 -0.061 0.000 2.321 96 M HA 0.370 4.850 4.480 0.000 0.000 0.216 96 M C 1.501 177.875 176.300 0.124 0.000 0.937 96 M CA -0.358 54.960 55.300 0.030 0.000 1.636 96 M CB 0.370 32.981 32.600 0.019 0.000 1.144 96 M HN 0.634 nan 8.290 nan 0.000 0.821 97 E N 0.531 120.794 120.200 0.104 0.000 2.409 97 E HA -0.144 4.206 4.350 0.000 0.000 0.198 97 E C 0.894 177.552 176.600 0.097 0.000 1.024 97 E CA 0.829 57.295 56.400 0.110 0.000 0.861 97 E CB -0.184 29.552 29.700 0.059 0.000 0.788 97 E HN 0.512 nan 8.360 nan 0.000 0.521 98 D N 0.437 120.880 120.400 0.072 0.000 2.178 98 D HA -0.125 4.515 4.640 0.000 0.000 0.202 98 D C 1.134 177.479 176.300 0.076 0.000 0.974 98 D CA 0.706 54.739 54.000 0.055 0.000 0.841 98 D CB 0.037 40.854 40.800 0.028 0.000 0.953 98 D HN 0.071 nan 8.370 nan 0.000 0.478 99 L N 0.225 121.512 121.223 0.107 0.000 2.610 99 L HA 0.141 4.481 4.340 0.000 0.000 0.232 99 L C 1.948 178.969 176.870 0.252 0.000 1.149 99 L CA 0.325 55.252 54.840 0.146 0.000 0.872 99 L CB -0.641 41.450 42.059 0.054 0.000 0.992 99 L HN -0.028 nan 8.230 nan 0.000 0.447 100 A N -1.271 121.665 122.820 0.194 0.000 2.208 100 A HA -0.050 4.271 4.320 0.000 0.000 0.209 100 A C 1.764 179.393 177.584 0.075 0.000 1.161 100 A CA 0.862 52.965 52.037 0.110 0.000 0.782 100 A CB -0.208 18.821 19.000 0.047 0.000 0.816 100 A HN 0.342 nan 8.150 nan 0.000 0.477 101 D N -0.159 120.288 120.400 0.080 0.000 2.259 101 D HA -0.106 4.534 4.640 0.000 0.000 0.216 101 D C 2.273 178.613 176.300 0.067 0.000 0.961 101 D CA 1.310 55.345 54.000 0.058 0.000 0.878 101 D CB -0.334 40.493 40.800 0.046 0.000 1.009 101 D HN 0.814 nan 8.370 nan 0.000 0.490 102 Q N 1.095 120.945 119.800 0.082 0.000 2.050 102 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 102 Q C 2.280 178.345 176.000 0.107 0.000 0.980 102 Q CA 1.189 57.043 55.803 0.085 0.000 0.840 102 Q CB -0.556 28.234 28.738 0.087 0.000 0.898 102 Q HN 0.243 nan 8.270 nan 0.000 0.424 103 I N 0.824 121.483 120.570 0.147 0.000 2.361 103 I HA -0.210 3.960 4.170 0.000 0.000 0.251 103 I C 2.365 178.552 176.117 0.117 0.000 1.133 103 I CA 1.234 62.644 61.300 0.183 0.000 1.413 103 I CB -0.206 37.924 38.000 0.216 0.000 1.073 103 I HN 0.156 nan 8.210 nan 0.000 0.424 104 K N 1.556 122.005 120.400 0.081 0.000 2.288 104 K HA -0.147 4.173 4.320 0.000 0.000 0.201 104 K C 1.988 178.615 176.600 0.045 0.000 1.048 104 K CA 1.221 57.539 56.287 0.053 0.000 0.956 104 K CB -0.098 32.425 32.500 0.039 0.000 0.746 104 K HN 0.120 nan 8.250 nan 0.000 0.461 105 K N -1.658 118.772 120.400 0.050 0.000 2.228 105 K HA -0.028 4.292 4.320 0.000 0.000 0.202 105 K C 0.590 177.210 176.600 0.033 0.000 1.051 105 K CA 1.309 57.619 56.287 0.038 0.000 0.960 105 K CB 0.188 32.711 32.500 0.039 0.000 0.743 105 K HN 0.301 nan 8.250 nan 0.000 0.458 106 G N 0.697 109.522 108.800 0.042 0.000 2.870 106 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 106 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 106 G C -0.709 174.206 174.900 0.023 0.000 0.973 106 G CA -0.347 44.768 45.100 0.026 0.000 0.807 106 G HN 0.306 nan 8.290 nan 0.000 0.573 107 E N 1.198 121.434 120.200 0.060 0.000 2.104 107 E HA 0.480 4.830 4.350 0.000 0.000 0.278 107 E C 0.870 177.524 176.600 0.089 0.000 1.127 107 E CA -0.350 56.094 56.400 0.073 0.000 0.897 107 E CB 0.194 29.966 29.700 0.120 0.000 1.043 107 E HN 0.129 nan 8.360 nan 0.000 0.410 108 M N 2.690 122.218 119.600 -0.119 0.000 2.347 108 M HA 0.130 4.610 4.480 0.000 0.000 0.324 108 M C -0.362 175.391 176.300 -0.912 0.000 1.028 108 M CA -0.216 54.745 55.300 -0.565 0.000 0.988 108 M CB 0.066 32.419 32.600 -0.411 0.000 1.528 108 M HN 0.318 nan 8.290 nan 0.000 0.550 109 N N 3.018 121.511 118.700 -0.344 0.000 2.484 109 N HA 0.208 4.948 4.740 0.000 0.000 0.295 109 N C -1.047 174.441 175.510 -0.036 0.000 1.240 109 N CA 0.551 53.487 53.050 -0.190 0.000 1.085 109 N CB -0.479 37.988 38.487 -0.033 0.000 1.465 109 N HN 0.207 nan 8.380 nan 0.000 0.496 110 F N -1.534 118.434 119.950 0.029 0.000 2.765 110 F HA 0.334 4.861 4.527 0.000 0.000 0.313 110 F C -0.199 175.620 175.800 0.032 0.000 1.136 110 F CA -1.165 56.857 58.000 0.037 0.000 0.952 110 F CB 0.701 39.739 39.000 0.063 0.000 1.268 110 F HN -0.159 nan 8.300 nan 0.000 0.441 111 D N 0.580 121.168 120.400 0.314 0.000 2.468 111 D HA 0.125 4.765 4.640 0.000 0.000 0.243 111 D C -0.024 176.422 176.300 0.244 0.000 0.994 111 D CA 1.237 55.361 54.000 0.207 0.000 0.932 111 D CB 1.036 41.905 40.800 0.116 0.000 1.078 111 D HN 0.293 nan 8.370 nan 0.000 0.473 112 V N 1.049 121.075 119.914 0.188 0.000 2.815 112 V HA 0.450 4.570 4.120 0.000 0.000 0.314 112 V C -1.137 174.990 176.094 0.054 0.000 1.064 112 V CA -0.574 61.793 62.300 0.112 0.000 0.952 112 V CB 2.347 34.209 31.823 0.065 0.000 1.020 112 V HN -0.154 nan 8.190 nan 0.000 0.439 113 V N 6.918 126.829 119.914 -0.004 0.000 2.443 113 V HA 0.543 4.663 4.120 0.000 0.000 0.293 113 V C -0.468 175.624 176.094 -0.003 0.000 1.021 113 V CA -0.551 61.718 62.300 -0.052 0.000 0.848 113 V CB 1.423 33.118 31.823 -0.212 0.000 0.998 113 V HN 0.639 nan 8.190 nan 0.000 0.424 114 I N 3.515 124.120 120.570 0.058 0.000 2.607 114 I HA 0.952 5.122 4.170 0.000 0.000 0.305 114 I C 0.350 176.531 176.117 0.107 0.000 0.995 114 I CA -0.358 60.972 61.300 0.051 0.000 1.148 114 I CB 1.752 39.773 38.000 0.036 0.000 1.323 114 I HN 0.779 nan 8.210 nan 0.000 0.461 115 A N 3.164 126.020 122.820 0.060 0.000 2.564 115 A HA 0.724 5.044 4.320 0.000 0.000 0.291 115 A C -0.798 176.807 177.584 0.035 0.000 1.102 115 A CA -0.450 51.634 52.037 0.077 0.000 0.660 115 A CB 1.304 20.333 19.000 0.048 0.000 1.283 115 A HN 0.705 nan 8.150 nan 0.000 0.430 116 S N -0.070 115.652 115.700 0.037 0.000 2.608 116 S HA 0.667 5.137 4.470 0.000 0.000 0.291 116 S C -2.281 172.324 174.600 0.008 0.000 1.146 116 S CA -1.256 56.955 58.200 0.018 0.000 1.043 116 S CB 1.479 64.691 63.200 0.020 0.000 1.037 116 S HN 0.318 nan 8.310 nan 0.000 0.520 117 P HA -0.192 nan 4.420 nan 0.000 0.215 117 P C 1.225 178.523 177.300 -0.002 0.000 1.157 117 P CA 1.595 64.693 63.100 -0.004 0.000 0.874 117 P CB -0.141 31.557 31.700 -0.004 0.000 0.790 118 D N -0.170 120.231 120.400 0.002 0.000 2.271 118 D HA -0.148 4.492 4.640 0.000 0.000 0.207 118 D C 0.898 177.200 176.300 0.004 0.000 0.983 118 D CA 1.328 55.330 54.000 0.003 0.000 0.878 118 D CB -0.518 40.285 40.800 0.006 0.000 0.920 118 D HN 0.162 nan 8.370 nan 0.000 0.479 119 A N -0.235 122.589 122.820 0.006 0.000 2.911 119 A HA 0.357 4.677 4.320 0.000 0.000 0.304 119 A C 1.444 179.018 177.584 -0.016 0.000 1.144 119 A CA -0.509 51.531 52.037 0.005 0.000 0.988 119 A CB 0.173 19.190 19.000 0.029 0.000 1.141 119 A HN -0.005 nan 8.150 nan 0.000 0.552 120 M N -1.018 118.570 119.600 -0.020 0.000 2.545 120 M HA 0.161 4.641 4.480 0.000 0.000 0.264 120 M C 1.995 178.275 176.300 -0.035 0.000 1.155 120 M CA 0.826 56.106 55.300 -0.033 0.000 1.162 120 M CB -0.697 31.887 32.600 -0.026 0.000 1.330 120 M HN 0.705 nan 8.290 nan 0.000 0.479 121 R N 0.851 121.336 120.500 -0.024 0.000 2.090 121 R HA -0.085 4.255 4.340 0.000 0.000 0.228 121 R C 2.056 178.341 176.300 -0.025 0.000 1.110 121 R CA 1.438 57.525 56.100 -0.021 0.000 0.973 121 R CB -0.038 30.254 30.300 -0.013 0.000 0.869 121 R HN 0.309 nan 8.270 nan 0.000 0.440 122 V N -2.026 117.874 119.914 -0.024 0.000 2.427 122 V HA -0.089 4.031 4.120 0.000 0.000 0.248 122 V C 2.032 178.099 176.094 -0.045 0.000 1.051 122 V CA 1.372 63.657 62.300 -0.025 0.000 1.048 122 V CB -0.462 31.353 31.823 -0.013 0.000 0.666 122 V HN 0.064 nan 8.190 nan 0.000 0.456 123 V N 1.693 121.565 119.914 -0.069 0.000 2.719 123 V HA 0.078 4.198 4.120 0.000 0.000 0.252 123 V C 2.861 178.901 176.094 -0.091 0.000 1.065 123 V CA 1.667 63.898 62.300 -0.116 0.000 1.086 123 V CB -1.059 30.657 31.823 -0.178 0.000 0.700 123 V HN 0.618 nan 8.190 nan 0.000 0.467 124 G N -0.642 108.120 108.800 -0.063 0.000 2.422 124 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 124 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 124 G C 1.456 176.334 174.900 -0.036 0.000 1.146 124 G CA 0.405 45.477 45.100 -0.047 0.000 0.769 124 G HN 0.436 nan 8.290 nan 0.000 0.547 125 Q N -0.046 119.734 119.800 -0.032 0.000 2.234 125 Q HA 0.030 4.370 4.340 0.000 0.000 0.206 125 Q C 1.950 177.936 176.000 -0.024 0.000 0.980 125 Q CA 0.735 56.525 55.803 -0.023 0.000 0.869 125 Q CB -0.181 28.546 28.738 -0.019 0.000 0.912 125 Q HN 0.504 nan 8.270 nan 0.000 0.436 126 L N -0.321 120.880 121.223 -0.037 0.000 2.984 126 L HA 0.310 4.650 4.340 0.000 0.000 0.246 126 L C 1.275 178.120 176.870 -0.042 0.000 1.268 126 L CA -0.159 54.660 54.840 -0.036 0.000 1.054 126 L CB 0.134 42.166 42.059 -0.045 0.000 1.393 126 L HN 0.015 nan 8.230 nan 0.000 0.532 127 G N -0.976 107.803 108.800 -0.036 0.000 3.141 127 G HA2 -0.011 3.950 3.960 0.000 0.000 0.218 127 G HA3 -0.011 3.950 3.960 0.000 0.000 0.218 127 G C 1.120 176.013 174.900 -0.012 0.000 1.170 127 G CA -0.146 44.935 45.100 -0.032 0.000 0.769 127 G HN 0.367 nan 8.290 nan 0.000 0.546 128 Q N -0.086 119.709 119.800 -0.007 0.000 2.378 128 Q HA -0.001 4.339 4.340 0.000 0.000 0.205 128 Q C 2.556 178.561 176.000 0.009 0.000 0.954 128 Q CA 1.188 56.992 55.803 0.001 0.000 0.901 128 Q CB 0.198 28.936 28.738 -0.001 0.000 0.981 128 Q HN 0.559 nan 8.270 nan 0.000 0.483 129 V N -3.530 116.391 119.914 0.012 0.000 2.795 129 V HA 0.033 4.153 4.120 0.000 0.000 0.243 129 V C 1.695 177.814 176.094 0.041 0.000 1.069 129 V CA 0.599 62.914 62.300 0.026 0.000 1.089 129 V CB -0.293 31.550 31.823 0.032 0.000 0.756 129 V HN 0.182 nan 8.190 nan 0.000 0.471 130 L N 1.108 122.351 121.223 0.032 0.000 2.477 130 L HA 0.351 4.691 4.340 0.000 0.000 0.220 130 L C 2.632 179.520 176.870 0.030 0.000 1.106 130 L CA 0.896 55.762 54.840 0.043 0.000 0.851 130 L CB -0.765 41.299 42.059 0.008 0.000 0.994 130 L HN 0.450 nan 8.230 nan 0.000 0.462 131 G N 1.822 110.634 108.800 0.020 0.000 2.453 131 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 131 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 131 G C -0.321 174.606 174.900 0.046 0.000 1.201 131 G CA 0.804 45.918 45.100 0.023 0.000 0.784 131 G HN 0.283 nan 8.290 nan 0.000 0.545 132 P HA -0.090 nan 4.420 nan 0.000 0.217 132 P C 1.315 178.680 177.300 0.109 0.000 1.150 132 P CA 0.972 64.130 63.100 0.096 0.000 0.832 132 P CB -0.081 31.665 31.700 0.077 0.000 0.787 133 R N -0.678 119.869 120.500 0.079 0.000 2.323 133 R HA 0.194 4.534 4.340 0.000 0.000 0.198 133 R C 1.177 177.511 176.300 0.057 0.000 0.988 133 R CA 0.535 56.676 56.100 0.068 0.000 1.041 133 R CB -0.694 29.644 30.300 0.063 0.000 0.926 133 R HN 0.199 nan 8.270 nan 0.000 0.476 134 G N 1.527 110.357 108.800 0.050 0.000 2.323 134 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 134 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 134 G C 0.403 175.321 174.900 0.030 0.000 1.040 134 G CA 0.071 45.188 45.100 0.029 0.000 0.942 134 G HN 0.351 nan 8.290 nan 0.000 0.506 135 L N -1.008 120.241 121.223 0.044 0.000 2.640 135 L HA 0.395 4.735 4.340 0.000 0.000 0.230 135 L C 1.714 178.579 176.870 -0.008 0.000 1.123 135 L CA -0.195 54.677 54.840 0.054 0.000 0.900 135 L CB 0.231 42.376 42.059 0.143 0.000 1.146 135 L HN 0.518 nan 8.230 nan 0.000 0.484 136 M N 2.509 122.097 119.600 -0.020 0.000 2.184 136 M HA 0.297 4.777 4.480 0.000 0.000 0.351 136 M C -2.208 174.061 176.300 -0.052 0.000 1.395 136 M CA -1.500 53.768 55.300 -0.053 0.000 1.117 136 M CB 0.875 33.451 32.600 -0.040 0.000 1.708 136 M HN -0.238 nan 8.290 nan 0.000 0.468 137 P HA 0.090 nan 4.420 nan 0.000 0.266 137 P C -1.320 175.955 177.300 -0.043 0.000 1.195 137 P CA 0.076 63.145 63.100 -0.052 0.000 0.768 137 P CB 0.436 32.100 31.700 -0.060 0.000 0.838 138 N N 3.017 121.696 118.700 -0.034 0.000 2.308 138 N HA 0.240 4.980 4.740 0.000 0.000 0.283 138 N C -2.464 173.030 175.510 -0.027 0.000 1.105 138 N CA -2.138 50.893 53.050 -0.032 0.000 0.840 138 N CB 1.894 40.359 38.487 -0.036 0.000 1.633 138 N HN -0.052 nan 8.380 nan 0.000 0.476 139 P HA -0.186 nan 4.420 nan 0.000 0.213 139 P C 1.078 178.365 177.300 -0.021 0.000 1.170 139 P CA 2.478 65.566 63.100 -0.019 0.000 0.902 139 P CB 0.156 31.846 31.700 -0.016 0.000 0.789 140 K N -0.334 120.051 120.400 -0.025 0.000 2.152 140 K HA -0.099 4.221 4.320 0.000 0.000 0.206 140 K C 1.518 178.098 176.600 -0.032 0.000 1.048 140 K CA 1.727 57.998 56.287 -0.028 0.000 0.933 140 K CB -1.338 31.142 32.500 -0.033 0.000 0.721 140 K HN 0.001 nan 8.250 nan 0.000 0.447 141 V N 1.177 121.069 119.914 -0.036 0.000 3.305 141 V HA 0.026 4.146 4.120 0.000 0.000 0.269 141 V C 1.393 177.472 176.094 -0.026 0.000 1.157 141 V CA 0.954 63.231 62.300 -0.037 0.000 1.157 141 V CB -0.886 30.912 31.823 -0.042 0.000 0.772 141 V HN 0.721 nan 8.190 nan 0.000 0.498 142 G N 0.640 109.427 108.800 -0.021 0.000 2.221 142 G HA2 -0.299 3.661 3.960 0.000 0.000 0.265 142 G HA3 -0.299 3.661 3.960 0.000 0.000 0.265 142 G C 0.603 175.496 174.900 -0.012 0.000 1.041 142 G CA 0.786 45.877 45.100 -0.015 0.000 0.807 142 G HN 0.468 nan 8.290 nan 0.000 0.502 143 T N -1.256 113.289 114.554 -0.014 0.000 3.015 143 T HA 0.321 4.671 4.350 0.000 0.000 0.250 143 T C 0.921 175.616 174.700 -0.009 0.000 1.057 143 T CA 0.869 62.962 62.100 -0.011 0.000 1.066 143 T CB 0.811 69.669 68.868 -0.017 0.000 0.959 143 T HN 0.341 nan 8.240 nan 0.000 0.488 144 V N 1.940 121.847 119.914 -0.012 0.000 2.384 144 V HA 0.727 4.847 4.120 0.000 0.000 0.287 144 V C -0.191 175.899 176.094 -0.006 0.000 1.020 144 V CA -0.439 61.855 62.300 -0.009 0.000 0.850 144 V CB 1.301 33.115 31.823 -0.015 0.000 0.987 144 V HN 0.271 nan 8.190 nan 0.000 0.436 145 T N 5.142 119.695 114.554 -0.002 0.000 3.033 145 T HA 0.337 4.687 4.350 0.000 0.000 0.362 145 T C -2.468 172.232 174.700 0.000 0.000 1.723 145 T CA -0.490 61.609 62.100 -0.002 0.000 1.110 145 T CB 2.125 70.991 68.868 -0.003 0.000 1.515 145 T HN 0.335 nan 8.240 nan 0.000 0.484 146 P HA -0.081 nan 4.420 nan 0.000 0.216 146 P C 0.545 177.845 177.300 0.000 0.000 1.157 146 P CA 0.997 64.097 63.100 0.001 0.000 0.880 146 P CB -0.053 31.647 31.700 -0.001 0.000 0.791 147 N N 0.372 119.072 118.700 -0.001 0.000 3.103 147 N HA -0.037 4.703 4.740 0.000 0.000 0.305 147 N C 1.041 176.551 175.510 -0.000 0.000 1.232 147 N CA 0.006 53.055 53.050 -0.001 0.000 1.190 147 N CB -0.000 38.486 38.487 -0.002 0.000 1.461 147 N HN -0.025 nan 8.380 nan 0.000 0.538 148 V N 1.541 121.455 119.914 0.001 0.000 2.490 148 V HA -0.251 3.869 4.120 0.000 0.000 0.250 148 V C 2.327 178.421 176.094 -0.001 0.000 1.061 148 V CA 2.097 64.398 62.300 0.002 0.000 1.064 148 V CB -0.630 31.196 31.823 0.004 0.000 0.670 148 V HN 0.594 nan 8.190 nan 0.000 0.461 149 A N -0.381 122.437 122.820 -0.003 0.000 1.940 149 A HA -0.264 4.056 4.320 0.000 0.000 0.219 149 A C 2.056 179.639 177.584 -0.003 0.000 1.176 149 A CA 2.120 54.155 52.037 -0.004 0.000 0.631 149 A CB -0.511 18.486 19.000 -0.005 0.000 0.814 149 A HN 0.728 nan 8.150 nan 0.000 0.446 150 E N -0.428 119.771 120.200 -0.002 0.000 2.158 150 E HA 0.049 4.399 4.350 0.000 0.000 0.191 150 E C 2.328 178.928 176.600 -0.000 0.000 0.982 150 E CA 0.596 56.995 56.400 -0.001 0.000 0.823 150 E CB -0.259 29.440 29.700 -0.001 0.000 0.766 150 E HN 0.611 nan 8.360 nan 0.000 0.468 151 A N 1.349 124.170 122.820 0.000 0.000 1.865 151 A HA -0.183 4.137 4.320 0.000 0.000 0.217 151 A C 2.464 180.049 177.584 0.003 0.000 1.191 151 A CA 1.577 53.614 52.037 0.001 0.000 0.623 151 A CB -1.020 17.981 19.000 0.002 0.000 0.826 151 A HN 0.220 nan 8.150 nan 0.000 0.444 152 V N 0.051 119.967 119.914 0.003 0.000 2.490 152 V HA -0.259 3.861 4.120 0.000 0.000 0.250 152 V C 2.290 178.387 176.094 0.004 0.000 1.061 152 V CA 2.727 65.030 62.300 0.004 0.000 1.064 152 V CB -0.585 31.238 31.823 0.001 0.000 0.670 152 V HN 0.638 nan 8.190 nan 0.000 0.461 153 K N 0.056 120.457 120.400 0.002 0.000 2.031 153 K HA -0.102 4.218 4.320 0.000 0.000 0.205 153 K C 1.850 178.452 176.600 0.003 0.000 1.049 153 K CA 1.743 58.032 56.287 0.002 0.000 0.939 153 K CB -0.352 32.149 32.500 0.001 0.000 0.717 153 K HN 0.435 nan 8.250 nan 0.000 0.438 154 N N 0.951 119.652 118.700 0.002 0.000 2.443 154 N HA -0.073 4.667 4.740 0.000 0.000 0.184 154 N C 0.490 176.002 175.510 0.003 0.000 1.037 154 N CA 0.681 53.732 53.050 0.002 0.000 0.896 154 N CB -0.158 38.329 38.487 0.000 0.000 0.959 154 N HN 0.211 nan 8.380 nan 0.000 0.442 155 A N 0.787 123.610 122.820 0.005 0.000 2.275 155 A HA 0.193 4.513 4.320 0.000 0.000 0.276 155 A C 0.721 178.311 177.584 0.010 0.000 1.232 155 A CA -0.037 52.005 52.037 0.008 0.000 0.814 155 A CB 0.199 19.207 19.000 0.012 0.000 1.145 155 A HN 0.278 nan 8.150 nan 0.000 0.508 156 K N -3.127 117.281 120.400 0.014 0.000 3.160 156 K HA -0.218 4.102 4.320 0.000 0.000 0.280 156 K C 0.596 177.203 176.600 0.012 0.000 1.154 156 K CA 1.235 57.531 56.287 0.016 0.000 0.822 156 K CB -2.477 30.033 32.500 0.016 0.000 1.239 156 K HN 1.273 nan 8.250 nan 0.000 0.489 157 A N -0.019 122.806 122.820 0.008 0.000 2.390 157 A HA 0.532 4.852 4.320 0.000 0.000 0.232 157 A C 0.897 178.483 177.584 0.003 0.000 1.233 157 A CA 1.066 53.106 52.037 0.005 0.000 0.907 157 A CB 0.594 19.595 19.000 0.003 0.000 0.967 157 A HN 1.159 nan 8.150 nan 0.000 0.512 158 G N -0.920 107.882 108.800 0.003 0.000 2.650 158 G HA2 0.318 4.278 3.960 0.000 0.000 0.686 158 G HA3 0.318 4.278 3.960 0.000 0.000 0.686 158 G C -0.917 173.979 174.900 -0.006 0.000 1.205 158 G CA -0.345 44.754 45.100 -0.002 0.000 0.781 158 G HN 0.976 nan 8.290 nan 0.000 0.648 159 Q N -1.702 118.088 119.800 -0.016 0.000 3.379 159 Q HA 0.193 4.533 4.340 0.000 0.000 0.148 159 Q C -1.013 174.975 176.000 -0.020 0.000 0.996 159 Q CA -0.454 55.337 55.803 -0.021 0.000 1.199 159 Q CB 0.846 29.565 28.738 -0.032 0.000 1.896 159 Q HN 1.777 nan 8.270 nan 0.000 0.587 160 V N 3.285 123.192 119.914 -0.011 0.000 2.284 160 V HA 0.412 4.532 4.120 0.000 0.000 0.260 160 V C -0.491 175.599 176.094 -0.007 0.000 1.084 160 V CA -0.094 62.205 62.300 -0.001 0.000 0.894 160 V CB 0.185 32.014 31.823 0.010 0.000 1.119 160 V HN 0.545 nan 8.190 nan 0.000 0.484 161 R N 5.522 125.987 120.500 -0.058 0.000 2.694 161 R HA 0.426 4.766 4.340 0.000 0.000 0.268 161 R C -0.731 175.533 176.300 -0.060 0.000 1.061 161 R CA 0.199 56.203 56.100 -0.159 0.000 1.133 161 R CB 0.294 30.515 30.300 -0.131 0.000 1.020 161 R HN 0.823 nan 8.270 nan 0.000 0.475 162 Y N -1.919 118.382 120.300 0.002 0.000 2.492 162 Y HA 0.735 5.285 4.550 0.000 0.000 0.346 162 Y C -0.157 175.760 175.900 0.028 0.000 0.997 162 Y CA -1.251 56.856 58.100 0.011 0.000 1.025 162 Y CB 1.591 40.053 38.460 0.003 0.000 1.263 162 Y HN 0.496 nan 8.280 nan 0.000 0.454 163 R N 1.308 121.958 120.500 0.251 0.000 3.326 163 R HA 0.549 4.889 4.340 0.000 0.000 0.149 163 R C -1.116 175.273 176.300 0.149 0.000 0.820 163 R CA -1.017 55.187 56.100 0.174 0.000 0.573 163 R CB 0.800 31.149 30.300 0.082 0.000 1.019 163 R HN 0.849 nan 8.270 nan 0.000 0.362 164 N N 0.274 119.030 118.700 0.094 0.000 2.927 164 N HA 0.327 5.067 4.740 0.000 0.000 0.248 164 N C -1.476 174.058 175.510 0.041 0.000 1.443 164 N CA -0.488 52.601 53.050 0.065 0.000 0.870 164 N CB 2.101 40.620 38.487 0.055 0.000 1.444 164 N HN 0.356 nan 8.380 nan 0.000 0.519 165 D N -0.364 120.050 120.400 0.023 0.000 3.680 165 D HA 0.341 4.981 4.640 0.000 0.000 0.177 165 D C -0.741 175.561 176.300 0.004 0.000 1.239 165 D CA -0.118 53.889 54.000 0.011 0.000 1.316 165 D CB 0.580 41.382 40.800 0.005 0.000 1.156 165 D HN 0.658 nan 8.370 nan 0.000 0.384 166 K N 0.017 120.415 120.400 -0.004 0.000 2.865 166 K HA 0.585 4.905 4.320 0.000 0.000 0.215 166 K C -0.723 175.869 176.600 -0.012 0.000 1.120 166 K CA -0.411 55.873 56.287 -0.006 0.000 1.037 166 K CB 1.056 33.553 32.500 -0.004 0.000 1.233 166 K HN 0.284 nan 8.250 nan 0.000 0.577 167 N N 0.545 119.236 118.700 -0.016 0.000 2.416 167 N HA 0.047 4.787 4.740 0.000 0.000 0.326 167 N C 0.226 175.721 175.510 -0.024 0.000 0.742 167 N CA 0.985 54.022 53.050 -0.021 0.000 0.558 167 N CB 0.880 39.350 38.487 -0.028 0.000 2.406 167 N HN 0.546 nan 8.380 nan 0.000 1.113 168 G N 0.604 109.388 108.800 -0.027 0.000 2.947 168 G HA2 0.263 4.223 3.960 0.000 0.000 0.115 168 G HA3 0.263 4.223 3.960 0.000 0.000 0.115 168 G C -0.004 174.876 174.900 -0.033 0.000 1.214 168 G CA -0.090 44.992 45.100 -0.030 0.000 1.324 168 G HN 0.294 nan 8.290 nan 0.000 0.645 169 I N -1.178 119.366 120.570 -0.043 0.000 3.190 169 I HA 0.676 4.846 4.170 0.000 0.000 0.163 169 I C 0.419 176.516 176.117 -0.033 0.000 1.480 169 I CA -0.366 60.905 61.300 -0.050 0.000 0.670 169 I CB 0.234 38.198 38.000 -0.060 0.000 1.887 169 I HN 0.441 nan 8.210 nan 0.000 1.011 170 I N 0.334 120.888 120.570 -0.027 0.000 3.004 170 I HA 0.433 4.603 4.170 0.000 0.000 0.305 170 I C -1.451 174.722 176.117 0.093 0.000 1.312 170 I CA -0.267 61.050 61.300 0.029 0.000 0.992 170 I CB 2.140 40.140 38.000 -0.000 0.000 1.282 170 I HN 0.993 nan 8.210 nan 0.000 0.449 171 H N 3.479 122.530 119.070 -0.031 0.000 3.054 171 H HA 0.718 5.274 4.556 0.000 0.000 0.271 171 H C -1.795 173.531 175.328 -0.004 0.000 1.551 171 H CA -0.203 55.826 56.048 -0.032 0.000 1.196 171 H CB 1.759 31.508 29.762 -0.022 0.000 1.867 171 H HN 0.648 nan 8.280 nan 0.000 0.637 172 T N -0.483 113.621 114.554 -0.749 0.000 2.886 172 T HA 0.245 4.595 4.350 0.000 0.000 0.341 172 T C -1.314 173.101 174.700 -0.475 0.000 1.839 172 T CA 0.066 61.784 62.100 -0.637 0.000 1.052 172 T CB 0.946 69.699 68.868 -0.191 0.000 1.715 172 T HN 0.950 nan 8.240 nan 0.000 0.504 173 T N 3.101 117.467 114.554 -0.313 0.000 2.814 173 T HA 0.416 4.766 4.350 0.000 0.000 0.297 173 T C 1.304 175.922 174.700 -0.136 0.000 0.956 173 T CA -0.047 61.948 62.100 -0.174 0.000 1.123 173 T CB -0.056 68.747 68.868 -0.109 0.000 0.902 173 T HN 0.534 nan 8.240 nan 0.000 0.528 174 I N 3.761 124.253 120.570 -0.130 0.000 2.731 174 I HA 0.422 4.592 4.170 0.000 0.000 0.260 174 I C 1.008 176.999 176.117 -0.209 0.000 1.138 174 I CA 0.812 62.031 61.300 -0.136 0.000 1.461 174 I CB -0.019 37.914 38.000 -0.111 0.000 1.128 174 I HN 0.840 nan 8.210 nan 0.000 0.438 175 G N 0.275 108.924 108.800 -0.252 0.000 2.404 175 G HA2 0.197 4.157 3.960 0.000 0.000 0.253 175 G HA3 0.197 4.157 3.960 0.000 0.000 0.253 175 G C -1.713 172.964 174.900 -0.371 0.000 1.253 175 G CA -0.701 44.116 45.100 -0.471 0.000 0.917 175 G HN -0.007 nan 8.290 nan 0.000 0.480 176 K N -0.785 119.287 120.400 -0.547 0.000 2.350 176 K HA 0.682 5.002 4.320 0.000 0.000 0.241 176 K C 0.953 177.612 176.600 0.099 0.000 0.994 176 K CA -0.231 56.025 56.287 -0.051 0.000 0.839 176 K CB 1.922 34.578 32.500 0.260 0.000 1.244 176 K HN 0.629 nan 8.250 nan 0.000 0.443 177 V N 0.854 120.850 119.914 0.138 0.000 2.427 177 V HA -0.191 3.929 4.120 0.000 0.000 0.248 177 V C 1.460 177.664 176.094 0.185 0.000 1.051 177 V CA 2.179 64.553 62.300 0.123 0.000 1.048 177 V CB -0.150 31.715 31.823 0.070 0.000 0.666 177 V HN 0.867 nan 8.190 nan 0.000 0.456 178 D N -0.476 120.063 120.400 0.232 0.000 2.190 178 D HA -0.178 4.462 4.640 0.000 0.000 0.200 178 D C 0.665 177.058 176.300 0.154 0.000 0.992 178 D CA 0.598 54.693 54.000 0.157 0.000 0.854 178 D CB -0.225 40.641 40.800 0.110 0.000 0.936 178 D HN 0.443 nan 8.370 nan 0.000 0.462 179 F N 1.967 121.929 119.950 0.019 0.000 2.589 179 F HA 0.008 4.535 4.527 0.000 0.000 0.352 179 F C 1.508 177.316 175.800 0.013 0.000 1.168 179 F CA -0.117 57.894 58.000 0.018 0.000 1.353 179 F CB 0.152 39.166 39.000 0.024 0.000 1.116 179 F HN -0.152 nan 8.300 nan 0.000 0.608 180 D N 0.757 121.255 120.400 0.163 0.000 2.363 180 D HA 0.174 4.814 4.640 0.000 0.000 0.240 180 D C 0.936 177.300 176.300 0.107 0.000 1.236 180 D CA 0.356 54.414 54.000 0.097 0.000 0.927 180 D CB 0.724 41.559 40.800 0.059 0.000 1.150 180 D HN 0.552 nan 8.370 nan 0.000 0.458 181 A N 0.962 123.822 122.820 0.068 0.000 1.898 181 A HA -0.177 4.143 4.320 0.000 0.000 0.216 181 A C 1.591 179.208 177.584 0.055 0.000 1.181 181 A CA 1.372 53.442 52.037 0.054 0.000 0.620 181 A CB -0.233 18.790 19.000 0.038 0.000 0.819 181 A HN 0.514 nan 8.150 nan 0.000 0.442 182 D N 0.059 120.491 120.400 0.054 0.000 2.117 182 D HA -0.135 4.505 4.640 0.000 0.000 0.197 182 D C 1.764 178.103 176.300 0.064 0.000 0.987 182 D CA 1.147 55.178 54.000 0.050 0.000 0.829 182 D CB -0.178 40.648 40.800 0.044 0.000 0.961 182 D HN 0.254 nan 8.370 nan 0.000 0.460 183 K N 0.951 121.408 120.400 0.094 0.000 2.002 183 K HA -0.062 4.258 4.320 0.000 0.000 0.209 183 K C 2.535 179.193 176.600 0.098 0.000 1.048 183 K CA 0.382 56.747 56.287 0.130 0.000 0.930 183 K CB -0.887 31.754 32.500 0.236 0.000 0.714 183 K HN 0.241 nan 8.250 nan 0.000 0.438 184 L N 1.517 122.792 121.223 0.088 0.000 1.989 184 L HA -0.246 4.094 4.340 0.000 0.000 0.211 184 L C 2.650 179.522 176.870 0.003 0.000 1.071 184 L CA 1.946 56.795 54.840 0.015 0.000 0.749 184 L CB -0.714 41.354 42.059 0.015 0.000 0.890 184 L HN 0.297 nan 8.230 nan 0.000 0.431 185 K N 0.157 120.568 120.400 0.019 0.000 2.152 185 K HA -0.249 4.071 4.320 0.000 0.000 0.206 185 K C 1.867 178.475 176.600 0.014 0.000 1.048 185 K CA 1.767 58.063 56.287 0.014 0.000 0.933 185 K CB -0.288 32.225 32.500 0.022 0.000 0.721 185 K HN 0.075 nan 8.250 nan 0.000 0.447 186 E N 1.113 121.327 120.200 0.024 0.000 2.333 186 E HA -0.127 4.223 4.350 0.000 0.000 0.198 186 E C 1.136 177.744 176.600 0.013 0.000 1.007 186 E CA 1.234 57.648 56.400 0.024 0.000 0.845 186 E CB 0.034 29.757 29.700 0.039 0.000 0.766 186 E HN 0.469 nan 8.360 nan 0.000 0.507 187 N N -0.443 118.257 118.700 0.001 0.000 2.436 187 N HA -0.064 4.676 4.740 0.000 0.000 0.178 187 N C 1.688 177.183 175.510 -0.024 0.000 1.026 187 N CA 0.501 53.541 53.050 -0.017 0.000 0.880 187 N CB -0.463 37.995 38.487 -0.047 0.000 1.061 187 N HN 0.162 nan 8.380 nan 0.000 0.434 188 L N 2.323 123.532 121.223 -0.024 0.000 2.043 188 L HA -0.174 4.167 4.340 0.000 0.000 0.212 188 L C 2.260 179.121 176.870 -0.015 0.000 1.075 188 L CA 1.922 56.748 54.840 -0.024 0.000 0.752 188 L CB -0.683 41.365 42.059 -0.017 0.000 0.891 188 L HN 0.041 nan 8.230 nan 0.000 0.432 189 E N -0.238 119.959 120.200 -0.005 0.000 2.072 189 E HA -0.148 4.202 4.350 0.000 0.000 0.191 189 E C 2.117 178.716 176.600 -0.001 0.000 0.985 189 E CA 1.523 57.923 56.400 0.000 0.000 0.801 189 E CB -0.439 29.265 29.700 0.007 0.000 0.750 189 E HN 0.552 nan 8.360 nan 0.000 0.452 190 A N 1.281 124.100 122.820 -0.001 0.000 1.908 190 A HA -0.152 4.168 4.320 0.000 0.000 0.218 190 A C 2.222 179.805 177.584 -0.002 0.000 1.181 190 A CA 1.513 53.551 52.037 0.002 0.000 0.627 190 A CB -0.802 18.200 19.000 0.003 0.000 0.818 190 A HN 0.428 nan 8.150 nan 0.000 0.445 191 L N -0.428 120.786 121.223 -0.016 0.000 2.056 191 L HA -0.092 4.248 4.340 0.000 0.000 0.207 191 L C 2.283 179.124 176.870 -0.049 0.000 1.078 191 L CA 1.785 56.605 54.840 -0.034 0.000 0.749 191 L CB -0.787 41.241 42.059 -0.053 0.000 0.901 191 L HN 0.413 nan 8.230 nan 0.000 0.433 192 L N -0.173 121.031 121.223 -0.032 0.000 2.046 192 L HA -0.168 4.172 4.340 0.000 0.000 0.208 192 L C 2.579 179.447 176.870 -0.003 0.000 1.077 192 L CA 1.633 56.461 54.840 -0.020 0.000 0.747 192 L CB -0.833 41.223 42.059 -0.006 0.000 0.896 192 L HN 0.133 nan 8.230 nan 0.000 0.432 193 V N 0.550 120.463 119.914 -0.000 0.000 2.407 193 V HA -0.201 3.919 4.120 0.000 0.000 0.248 193 V C 2.854 178.953 176.094 0.009 0.000 1.055 193 V CA 1.438 63.742 62.300 0.006 0.000 1.049 193 V CB -1.109 30.719 31.823 0.008 0.000 0.662 193 V HN 0.570 nan 8.190 nan 0.000 0.455 194 A N -0.799 122.027 122.820 0.010 0.000 2.167 194 A HA -0.008 4.312 4.320 0.000 0.000 0.214 194 A C 2.022 179.617 177.584 0.018 0.000 1.151 194 A CA 1.218 53.279 52.037 0.039 0.000 0.735 194 A CB -0.238 18.809 19.000 0.078 0.000 0.802 194 A HN 0.449 nan 8.150 nan 0.000 0.467 195 L N 0.363 121.561 121.223 -0.041 0.000 2.145 195 L HA 0.033 4.373 4.340 0.000 0.000 0.201 195 L C 2.365 179.274 176.870 0.064 0.000 1.075 195 L CA 2.254 57.064 54.840 -0.051 0.000 0.773 195 L CB -0.496 41.519 42.059 -0.072 0.000 0.936 195 L HN 0.469 nan 8.230 nan 0.000 0.451 196 K N -0.612 119.818 120.400 0.050 0.000 2.152 196 K HA -0.243 4.077 4.320 0.000 0.000 0.206 196 K C 1.985 178.501 176.600 -0.140 0.000 1.048 196 K CA 1.687 57.950 56.287 -0.040 0.000 0.933 196 K CB -0.368 32.133 32.500 0.003 0.000 0.721 196 K HN 0.072 nan 8.250 nan 0.000 0.447 197 K N 1.208 121.572 120.400 -0.060 0.000 2.366 197 K HA 0.094 4.414 4.320 0.000 0.000 0.198 197 K C 1.576 178.148 176.600 -0.047 0.000 1.044 197 K CA 0.930 57.187 56.287 -0.050 0.000 0.973 197 K CB -0.037 32.459 32.500 -0.005 0.000 0.767 197 K HN 0.296 nan 8.250 nan 0.000 0.475 198 A N 0.378 123.181 122.820 -0.027 0.000 2.275 198 A HA 0.079 4.399 4.320 0.000 0.000 0.212 198 A C 0.408 177.949 177.584 -0.071 0.000 1.201 198 A CA -0.217 51.839 52.037 0.032 0.000 0.843 198 A CB -0.398 18.719 19.000 0.196 0.000 0.873 198 A HN 0.214 nan 8.150 nan 0.000 0.492 199 K N 2.428 122.631 120.400 -0.328 0.000 2.436 199 K HA 0.147 4.467 4.320 0.000 0.000 0.282 199 K C -2.287 174.167 176.600 -0.244 0.000 1.044 199 K CA -1.360 54.561 56.287 -0.609 0.000 1.028 199 K CB 0.483 32.349 32.500 -1.057 0.000 0.919 199 K HN 0.158 nan 8.250 nan 0.000 0.474 200 P HA 0.001 nan 4.420 nan 0.000 0.271 200 P C 0.109 177.380 177.300 -0.048 0.000 1.218 200 P CA -0.223 62.855 63.100 -0.037 0.000 0.780 200 P CB 1.103 32.817 31.700 0.023 0.000 0.901 201 T N 1.980 116.515 114.554 -0.032 0.000 2.708 201 T HA -0.181 4.169 4.350 0.000 0.000 0.266 201 T C 1.720 176.413 174.700 -0.012 0.000 1.037 201 T CA 1.757 63.840 62.100 -0.027 0.000 1.146 201 T CB -0.413 68.444 68.868 -0.019 0.000 0.865 201 T HN 0.473 nan 8.240 nan 0.000 0.435 202 Q N 1.312 121.111 119.800 -0.001 0.000 2.234 202 Q HA 0.185 4.525 4.340 0.000 0.000 0.206 202 Q C 1.189 177.200 176.000 0.017 0.000 0.980 202 Q CA 0.723 56.531 55.803 0.009 0.000 0.869 202 Q CB -0.601 28.145 28.738 0.013 0.000 0.912 202 Q HN 0.570 nan 8.270 nan 0.000 0.436 203 A N 1.463 124.298 122.820 0.024 0.000 2.545 203 A HA 0.113 4.433 4.320 0.000 0.000 0.253 203 A C 0.079 177.687 177.584 0.041 0.000 1.074 203 A CA 0.212 52.279 52.037 0.050 0.000 0.760 203 A CB -0.113 18.938 19.000 0.085 0.000 1.005 203 A HN 0.137 nan 8.150 nan 0.000 0.506 204 K N 2.487 122.914 120.400 0.045 0.000 2.259 204 K HA 0.614 4.934 4.320 0.000 0.000 0.249 204 K C 0.383 177.011 176.600 0.046 0.000 0.942 204 K CA 0.315 56.624 56.287 0.036 0.000 0.816 204 K CB 1.391 33.905 32.500 0.024 0.000 1.155 204 K HN 1.880 nan 8.250 nan 0.000 0.428 205 G N 0.510 109.335 108.800 0.041 0.000 2.627 205 G HA2 -0.213 3.747 3.960 0.000 0.000 0.214 205 G HA3 -0.213 3.747 3.960 0.000 0.000 0.214 205 G C -1.043 173.895 174.900 0.063 0.000 1.331 205 G CA -0.515 44.611 45.100 0.042 0.000 0.891 205 G HN 0.505 nan 8.290 nan 0.000 0.539 206 V N 1.654 121.600 119.914 0.054 0.000 2.450 206 V HA 0.184 4.304 4.120 0.000 0.000 0.281 206 V C 1.501 177.655 176.094 0.101 0.000 1.019 206 V CA 1.010 63.350 62.300 0.067 0.000 1.062 206 V CB 0.431 32.274 31.823 0.034 0.000 0.979 206 V HN 0.772 nan 8.190 nan 0.000 0.477 207 Y N 7.368 127.665 120.300 -0.005 0.000 2.109 207 Y HA -0.057 4.493 4.550 0.000 0.000 0.285 207 Y C 1.387 177.281 175.900 -0.010 0.000 1.131 207 Y CA 1.369 59.465 58.100 -0.007 0.000 1.121 207 Y CB 0.314 38.768 38.460 -0.009 0.000 0.987 207 Y HN 0.541 nan 8.280 nan 0.000 0.495 208 I N 0.475 121.009 120.570 -0.060 0.000 2.276 208 I HA 0.247 4.417 4.170 0.000 0.000 0.290 208 I C 0.631 176.706 176.117 -0.069 0.000 1.109 208 I CA -0.308 60.901 61.300 -0.152 0.000 1.229 208 I CB 0.723 38.682 38.000 -0.068 0.000 1.452 208 I HN 0.226 nan 8.210 nan 0.000 0.497 209 K N 3.915 124.265 120.400 -0.083 0.000 2.103 209 K HA -0.065 4.255 4.320 0.000 0.000 0.207 209 K C 0.654 177.234 176.600 -0.034 0.000 1.048 209 K CA 1.326 57.587 56.287 -0.044 0.000 0.930 209 K CB 0.177 32.649 32.500 -0.046 0.000 0.716 209 K HN 0.607 nan 8.250 nan 0.000 0.444 210 K N 0.420 120.792 120.400 -0.046 0.000 2.575 210 K HA 0.172 4.492 4.320 0.000 0.000 0.255 210 K C -1.732 174.849 176.600 -0.033 0.000 0.953 210 K CA -0.364 55.906 56.287 -0.028 0.000 0.840 210 K CB 1.869 34.357 32.500 -0.020 0.000 1.303 210 K HN -0.226 nan 8.250 nan 0.000 0.438 211 V N 2.278 122.181 119.914 -0.018 0.000 2.539 211 V HA 0.559 4.679 4.120 0.000 0.000 0.292 211 V C -0.486 175.606 176.094 -0.003 0.000 1.045 211 V CA -0.502 61.788 62.300 -0.017 0.000 0.945 211 V CB 1.703 33.520 31.823 -0.010 0.000 0.993 211 V HN 0.796 nan 8.190 nan 0.000 0.464 212 S N 4.302 119.999 115.700 -0.005 0.000 2.750 212 S HA 0.453 4.923 4.470 0.000 0.000 0.276 212 S C -0.609 173.989 174.600 -0.003 0.000 1.165 212 S CA -0.329 57.871 58.200 -0.000 0.000 1.047 212 S CB 1.346 64.544 63.200 -0.003 0.000 1.056 212 S HN 0.725 nan 8.310 nan 0.000 0.481 213 I N 4.567 125.132 120.570 -0.009 0.000 2.308 213 I HA 0.439 4.609 4.170 0.000 0.000 0.293 213 I C -0.372 175.733 176.117 -0.021 0.000 1.078 213 I CA 0.318 61.609 61.300 -0.015 0.000 1.292 213 I CB 0.044 38.030 38.000 -0.023 0.000 1.423 213 I HN 0.662 nan 8.210 nan 0.000 0.493 214 S N 3.710 119.407 115.700 -0.004 0.000 2.571 214 S HA 0.502 4.972 4.470 0.000 0.000 0.284 214 S C -0.015 174.593 174.600 0.014 0.000 1.128 214 S CA -0.560 57.637 58.200 -0.005 0.000 0.970 214 S CB 1.524 64.722 63.200 -0.004 0.000 1.039 214 S HN 0.726 nan 8.310 nan 0.000 0.485 215 T N 0.437 114.995 114.554 0.006 0.000 2.681 215 T HA 0.213 4.563 4.350 0.000 0.000 0.333 215 T C 1.478 176.201 174.700 0.039 0.000 1.049 215 T CA 0.536 62.649 62.100 0.022 0.000 1.002 215 T CB -0.816 68.062 68.868 0.017 0.000 1.161 215 T HN 0.614 nan 8.240 nan 0.000 0.519 216 T N 0.590 115.178 114.554 0.057 0.000 2.699 216 T HA -0.009 4.341 4.350 0.000 0.000 0.268 216 T C 0.734 175.458 174.700 0.041 0.000 1.036 216 T CA 1.369 63.507 62.100 0.063 0.000 1.147 216 T CB -0.419 68.502 68.868 0.088 0.000 0.862 216 T HN 0.567 nan 8.240 nan 0.000 0.446 217 M N 0.240 119.860 119.600 0.033 0.000 2.295 217 M HA 0.432 4.912 4.480 0.000 0.000 0.219 217 M C -0.775 175.523 176.300 -0.002 0.000 0.981 217 M CA -0.438 54.870 55.300 0.014 0.000 1.019 217 M CB 2.481 35.092 32.600 0.018 0.000 2.528 217 M HN 0.181 nan 8.290 nan 0.000 0.445 218 G N 2.041 110.835 108.800 -0.010 0.000 1.985 218 G HA2 0.556 4.516 3.960 0.000 0.000 0.303 218 G HA3 0.556 4.516 3.960 0.000 0.000 0.303 218 G C -0.218 174.663 174.900 -0.030 0.000 1.730 218 G CA -0.143 44.943 45.100 -0.023 0.000 1.057 218 G HN 1.035 nan 8.290 nan 0.000 0.515 219 A N 0.644 123.445 122.820 -0.032 0.000 1.539 219 A HA 0.303 4.623 4.320 0.000 0.000 0.299 219 A C 1.438 178.996 177.584 -0.044 0.000 1.101 219 A CA 1.144 53.159 52.037 -0.037 0.000 1.285 219 A CB -0.402 18.570 19.000 -0.047 0.000 0.879 219 A HN 2.333 nan 8.150 nan 0.000 0.199 220 G N 1.094 109.876 108.800 -0.030 0.000 2.272 220 G HA2 0.457 4.417 3.960 0.000 0.000 0.247 220 G HA3 0.457 4.417 3.960 0.000 0.000 0.247 220 G C -0.083 174.794 174.900 -0.038 0.000 1.272 220 G CA 0.381 45.464 45.100 -0.028 0.000 0.921 220 G HN 1.468 nan 8.290 nan 0.000 0.495 221 V N 2.427 122.310 119.914 -0.051 0.000 2.444 221 V HA 0.622 4.742 4.120 0.000 0.000 0.294 221 V C 0.581 176.671 176.094 -0.006 0.000 1.022 221 V CA -0.873 61.387 62.300 -0.067 0.000 0.850 221 V CB 1.329 33.038 31.823 -0.191 0.000 0.992 221 V HN 1.099 nan 8.190 nan 0.000 0.426 222 A N 4.963 127.816 122.820 0.054 0.000 2.363 222 A HA 0.817 5.137 4.320 0.000 0.000 0.270 222 A C -0.118 177.530 177.584 0.107 0.000 1.121 222 A CA -0.226 51.851 52.037 0.066 0.000 0.800 222 A CB 0.864 19.904 19.000 0.066 0.000 1.052 222 A HN 1.483 nan 8.150 nan 0.000 0.493 223 V N -0.238 119.716 119.914 0.068 0.000 3.160 223 V HA 0.695 4.815 4.120 0.000 0.000 0.310 223 V C -0.804 175.317 176.094 0.045 0.000 1.181 223 V CA -1.000 61.346 62.300 0.076 0.000 1.047 223 V CB 1.892 33.750 31.823 0.059 0.000 1.068 223 V HN 0.787 nan 8.190 nan 0.000 0.441 224 D N 1.796 122.222 120.400 0.042 0.000 2.313 224 D HA 0.290 4.930 4.640 0.000 0.000 0.239 224 D C 1.319 177.632 176.300 0.021 0.000 1.142 224 D CA -0.237 53.778 54.000 0.026 0.000 0.847 224 D CB 1.734 42.547 40.800 0.022 0.000 1.082 224 D HN 0.700 nan 8.370 nan 0.000 0.480 225 Q N 3.230 123.040 119.800 0.016 0.000 2.181 225 Q HA -0.137 4.203 4.340 0.000 0.000 0.205 225 Q C 0.508 176.518 176.000 0.016 0.000 0.980 225 Q CA 0.866 56.678 55.803 0.014 0.000 0.862 225 Q CB -0.826 27.922 28.738 0.017 0.000 0.905 225 Q HN 0.397 nan 8.270 nan 0.000 0.429 226 A N 0.000 122.830 122.820 0.017 0.000 2.254 226 A HA 0.000 4.320 4.320 0.000 0.000 0.244 226 A CA 0.000 52.046 52.037 0.015 0.000 0.836 226 A CB 0.000 19.008 19.000 0.014 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486