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 3d2o_1_B DATA FIRST_RESID 15 DATA SEQUENCE NLPINQVGIK DLRFPITLKT AEGTQSTVAR LTMTVYLPAE QKGTHMSRFV DATA SEQUENCE ALMEQHTEVL DFAQLHRLTA EMVALLDSRA GKISVSFPFF RKKTAPVSGI DATA SEQUENCE RSLLDYDVSL TGEMKDGAYG HSMKVMIPVT SLCPCSKEIS QYGAHNQRSH DATA SEQUENCE VTVSLTSDAE VGIEEVIDYV ETQASCQLYG LLKRPDEKYV TEKAYENPKF DATA SEQUENCE VEDMVRDVAT SLIADKRIKS FVVESENFES IHNHSAYAYI AYP 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.500 175.510 -0.016 0.000 1.280 15 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 15 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 16 L N 1.511 122.726 121.223 -0.013 0.000 2.053 16 L HA -0.048 4.292 4.340 -0.001 0.000 0.572 16 L C -2.609 174.237 176.870 -0.040 0.000 1.000 16 L CA -0.382 54.448 54.840 -0.016 0.000 1.241 16 L CB -1.289 40.760 42.059 -0.016 0.000 1.982 16 L HN 0.243 nan 8.230 nan 0.000 1.021 17 P HA 0.416 nan 4.420 nan 0.000 0.274 17 P C -0.263 176.966 177.300 -0.118 0.000 1.231 17 P CA -0.132 62.903 63.100 -0.110 0.000 0.790 17 P CB 0.729 32.427 31.700 -0.004 0.000 0.951 18 I N 2.308 122.743 120.570 -0.225 0.000 2.339 18 I HA 0.189 4.358 4.170 -0.001 0.000 0.290 18 I C 1.653 177.701 176.117 -0.115 0.000 0.994 18 I CA -0.626 60.592 61.300 -0.137 0.000 1.191 18 I CB 0.846 38.774 38.000 -0.120 0.000 1.343 18 I HN 0.294 nan 8.210 nan 0.000 0.458 19 N N 4.307 123.014 118.700 0.011 0.000 2.060 19 N HA -0.159 4.580 4.740 -0.001 0.000 0.195 19 N C 0.096 175.663 175.510 0.095 0.000 1.028 19 N CA 1.348 54.461 53.050 0.105 0.000 0.861 19 N CB 0.135 38.664 38.487 0.070 0.000 1.029 19 N HN 0.629 nan 8.380 nan 0.000 0.428 20 Q N -0.017 119.799 119.800 0.027 0.000 2.295 20 Q HA 0.432 4.771 4.340 -0.001 0.000 0.268 20 Q C -1.511 174.479 176.000 -0.016 0.000 1.010 20 Q CA -0.300 55.516 55.803 0.022 0.000 0.856 20 Q CB 2.879 31.625 28.738 0.013 0.000 1.349 20 Q HN -0.042 nan 8.270 nan 0.000 0.412 21 V N 0.505 120.412 119.914 -0.011 0.000 2.808 21 V HA 0.952 5.071 4.120 -0.001 0.000 0.308 21 V C -0.589 175.472 176.094 -0.056 0.000 1.099 21 V CA 0.566 62.848 62.300 -0.031 0.000 0.920 21 V CB 1.801 33.614 31.823 -0.015 0.000 1.014 21 V HN 0.967 nan 8.190 nan 0.000 0.425 22 G N 5.264 113.954 108.800 -0.183 0.000 2.512 22 G HA2 0.308 4.267 3.960 -0.001 0.000 0.181 22 G HA3 0.308 4.267 3.960 -0.001 0.000 0.181 22 G C -1.153 173.466 174.900 -0.468 0.000 1.173 22 G CA -0.082 44.665 45.100 -0.589 0.000 0.988 22 G HN 1.591 nan 8.290 nan 0.000 0.485 23 I N -1.418 118.774 120.570 -0.630 0.000 2.693 23 I HA 0.917 5.087 4.170 -0.001 0.000 0.303 23 I C -0.658 175.330 176.117 -0.216 0.000 1.025 23 I CA -1.063 60.061 61.300 -0.293 0.000 1.086 23 I CB 2.363 40.262 38.000 -0.169 0.000 1.268 23 I HN 0.617 nan 8.210 nan 0.000 0.440 24 K N 3.259 123.589 120.400 -0.115 0.000 2.427 24 K HA 0.283 4.603 4.320 -0.001 0.000 0.252 24 K C -1.075 175.504 176.600 -0.034 0.000 0.931 24 K CA -0.356 55.886 56.287 -0.075 0.000 0.793 24 K CB 1.256 33.719 32.500 -0.062 0.000 1.211 24 K HN 0.808 nan 8.250 nan 0.000 0.426 25 D N 1.910 122.300 120.400 -0.015 0.000 2.699 25 D HA -0.205 4.435 4.640 -0.001 0.000 0.239 25 D C -0.636 175.683 176.300 0.032 0.000 1.136 25 D CA 0.760 54.769 54.000 0.015 0.000 0.668 25 D CB -0.812 39.997 40.800 0.014 0.000 1.060 25 D HN 0.396 nan 8.370 nan 0.000 0.429 26 L N 0.277 121.518 121.223 0.030 0.000 2.360 26 L HA 0.252 4.592 4.340 -0.001 0.000 0.276 26 L C 0.572 177.512 176.870 0.118 0.000 1.121 26 L CA 0.077 54.954 54.840 0.062 0.000 0.845 26 L CB 0.684 42.761 42.059 0.030 0.000 1.143 26 L HN 0.112 nan 8.230 nan 0.000 0.452 27 R N 4.598 125.188 120.500 0.149 0.000 2.404 27 R HA 0.520 4.859 4.340 -0.001 0.000 0.291 27 R C -1.787 174.686 176.300 0.288 0.000 1.025 27 R CA -0.498 55.708 56.100 0.177 0.000 0.991 27 R CB 0.780 31.152 30.300 0.120 0.000 1.053 27 R HN 0.678 nan 8.270 nan 0.000 0.479 28 F N 5.358 125.343 119.950 0.059 0.000 2.639 28 F HA 0.345 4.872 4.527 -0.001 0.000 0.320 28 F C -2.471 173.359 175.800 0.050 0.000 1.128 28 F CA -1.882 56.150 58.000 0.053 0.000 1.037 28 F CB 2.088 41.121 39.000 0.055 0.000 1.288 28 F HN 0.460 nan 8.300 nan 0.000 0.463 29 P HA 0.460 nan 4.420 nan 0.000 0.279 29 P C -1.013 176.218 177.300 -0.115 0.000 1.239 29 P CA 0.036 63.023 63.100 -0.187 0.000 0.789 29 P CB 1.502 33.054 31.700 -0.247 0.000 0.933 30 I N -1.548 119.014 120.570 -0.014 0.000 2.969 30 I HA 0.642 4.811 4.170 -0.001 0.000 0.307 30 I C -0.884 175.212 176.117 -0.035 0.000 1.149 30 I CA -0.818 60.490 61.300 0.013 0.000 1.008 30 I CB 2.472 40.483 38.000 0.019 0.000 1.232 30 I HN 0.027 nan 8.210 nan 0.000 0.435 31 T N 4.800 119.341 114.554 -0.022 0.000 2.797 31 T HA 0.629 4.979 4.350 -0.001 0.000 0.279 31 T C -0.871 173.807 174.700 -0.038 0.000 0.991 31 T CA -0.307 61.778 62.100 -0.025 0.000 0.979 31 T CB 1.418 70.283 68.868 -0.005 0.000 0.943 31 T HN 0.534 nan 8.240 nan 0.000 0.444 32 L N 3.530 124.727 121.223 -0.044 0.000 2.333 32 L HA 0.629 4.968 4.340 -0.001 0.000 0.280 32 L C -0.428 176.467 176.870 0.041 0.000 1.004 32 L CA -0.494 54.324 54.840 -0.038 0.000 0.820 32 L CB 1.261 43.261 42.059 -0.099 0.000 1.247 32 L HN 0.450 nan 8.230 nan 0.000 0.416 33 K N 3.582 124.017 120.400 0.058 0.000 2.274 33 K HA 0.706 5.025 4.320 -0.001 0.000 0.262 33 K C -0.840 175.823 176.600 0.105 0.000 0.961 33 K CA -0.231 56.102 56.287 0.076 0.000 0.833 33 K CB 1.189 33.723 32.500 0.056 0.000 1.102 33 K HN 0.846 nan 8.250 nan 0.000 0.436 34 T N -0.361 114.268 114.554 0.125 0.000 2.716 34 T HA 0.452 4.801 4.350 -0.001 0.000 0.286 34 T C 1.107 175.860 174.700 0.089 0.000 1.052 34 T CA -0.310 61.866 62.100 0.126 0.000 1.024 34 T CB 1.244 70.239 68.868 0.212 0.000 1.349 34 T HN 0.409 nan 8.240 nan 0.000 0.525 35 A N 0.060 122.918 122.820 0.063 0.000 1.978 35 A HA -0.019 4.300 4.320 -0.001 0.000 0.220 35 A C 1.844 179.454 177.584 0.044 0.000 1.170 35 A CA 1.634 53.692 52.037 0.035 0.000 0.636 35 A CB -0.972 18.032 19.000 0.007 0.000 0.810 35 A HN 0.900 nan 8.150 nan 0.000 0.448 36 E N -1.372 118.870 120.200 0.070 0.000 2.479 36 E HA 0.383 4.733 4.350 -0.001 0.000 0.193 36 E C 0.646 177.278 176.600 0.053 0.000 1.049 36 E CA 0.208 56.643 56.400 0.059 0.000 0.870 36 E CB 0.249 29.991 29.700 0.071 0.000 0.944 36 E HN 0.615 nan 8.360 nan 0.000 0.492 37 G N -0.053 108.784 108.800 0.062 0.000 2.352 37 G HA2 0.018 3.978 3.960 -0.001 0.000 0.302 37 G HA3 0.018 3.978 3.960 -0.001 0.000 0.302 37 G C -0.978 173.955 174.900 0.056 0.000 1.370 37 G CA -0.989 44.139 45.100 0.046 0.000 0.918 37 G HN -0.082 nan 8.290 nan 0.000 0.610 38 T N 1.050 115.624 114.554 0.033 0.000 2.824 38 T HA 0.680 5.029 4.350 -0.001 0.000 0.280 38 T C 0.012 174.719 174.700 0.011 0.000 0.995 38 T CA -0.325 61.793 62.100 0.030 0.000 1.009 38 T CB 1.444 70.324 68.868 0.020 0.000 0.955 38 T HN 0.859 nan 8.240 nan 0.000 0.452 39 Q N 0.685 120.492 119.800 0.012 0.000 2.456 39 Q HA 0.725 5.065 4.340 -0.001 0.000 0.284 39 Q C -1.491 174.506 176.000 -0.004 0.000 1.061 39 Q CA -1.043 54.757 55.803 -0.005 0.000 0.799 39 Q CB 1.672 30.400 28.738 -0.017 0.000 1.445 39 Q HN 0.437 nan 8.270 nan 0.000 0.411 40 S N 1.027 116.721 115.700 -0.009 0.000 2.489 40 S HA 0.698 5.167 4.470 -0.001 0.000 0.291 40 S C -0.671 173.945 174.600 0.027 0.000 1.151 40 S CA -0.364 57.830 58.200 -0.009 0.000 1.082 40 S CB 1.690 64.876 63.200 -0.024 0.000 1.019 40 S HN 0.680 nan 8.310 nan 0.000 0.492 41 T N 1.160 115.731 114.554 0.029 0.000 2.618 41 T HA 0.662 5.011 4.350 -0.001 0.000 0.293 41 T C -1.753 172.993 174.700 0.077 0.000 1.093 41 T CA -0.443 61.718 62.100 0.101 0.000 1.061 41 T CB 0.983 69.963 68.868 0.186 0.000 1.498 41 T HN 0.331 nan 8.240 nan 0.000 0.494 42 V N 1.490 121.488 119.914 0.139 0.000 2.577 42 V HA 0.836 4.955 4.120 -0.001 0.000 0.303 42 V C 0.020 176.236 176.094 0.203 0.000 1.042 42 V CA -0.751 61.626 62.300 0.127 0.000 0.872 42 V CB 1.037 32.922 31.823 0.105 0.000 0.998 42 V HN 1.123 nan 8.190 nan 0.000 0.423 43 A N 5.414 128.363 122.820 0.215 0.000 2.330 43 A HA 0.910 5.230 4.320 -0.001 0.000 0.329 43 A C -0.344 177.371 177.584 0.218 0.000 1.135 43 A CA -0.846 51.357 52.037 0.277 0.000 0.817 43 A CB 1.327 20.503 19.000 0.292 0.000 1.269 43 A HN 0.695 nan 8.150 nan 0.000 0.469 44 R N 0.519 121.130 120.500 0.185 0.000 2.460 44 R HA 0.591 4.931 4.340 -0.001 0.000 0.303 44 R C -1.588 174.781 176.300 0.115 0.000 0.968 44 R CA -0.434 55.743 56.100 0.129 0.000 0.889 44 R CB 1.215 31.567 30.300 0.086 0.000 1.123 44 R HN 0.594 nan 8.270 nan 0.000 0.455 45 L N 1.108 122.377 121.223 0.078 0.000 2.362 45 L HA 0.460 4.800 4.340 -0.001 0.000 0.271 45 L C 0.024 176.888 176.870 -0.010 0.000 1.002 45 L CA -0.356 54.507 54.840 0.038 0.000 0.818 45 L CB 2.306 44.369 42.059 0.006 0.000 1.298 45 L HN 0.476 nan 8.230 nan 0.000 0.420 46 T N 3.711 118.249 114.554 -0.027 0.000 2.812 46 T HA 0.730 5.079 4.350 -0.001 0.000 0.282 46 T C -0.502 174.134 174.700 -0.107 0.000 0.990 46 T CA -0.420 61.633 62.100 -0.079 0.000 0.960 46 T CB 1.078 69.911 68.868 -0.059 0.000 0.948 46 T HN 0.391 nan 8.240 nan 0.000 0.438 47 M N 3.366 122.833 119.600 -0.221 0.000 2.165 47 M HA 0.432 4.911 4.480 -0.001 0.000 0.283 47 M C -0.398 175.585 176.300 -0.528 0.000 0.978 47 M CA -0.729 54.430 55.300 -0.234 0.000 0.948 47 M CB 2.209 34.729 32.600 -0.134 0.000 1.599 47 M HN 0.710 nan 8.290 nan 0.000 0.450 48 T N 0.148 114.571 114.554 -0.219 0.000 2.896 48 T HA 0.900 5.249 4.350 -0.001 0.000 0.297 48 T C -0.515 174.261 174.700 0.126 0.000 1.108 48 T CA -0.870 61.135 62.100 -0.160 0.000 1.004 48 T CB 2.010 70.815 68.868 -0.106 0.000 1.159 48 T HN 0.605 nan 8.240 nan 0.000 0.499 49 V N -0.525 119.516 119.914 0.213 0.000 3.001 49 V HA 0.719 4.839 4.120 -0.001 0.000 0.314 49 V C -0.529 175.675 176.094 0.182 0.000 1.099 49 V CA -1.585 60.853 62.300 0.231 0.000 0.989 49 V CB 1.387 33.372 31.823 0.269 0.000 1.040 49 V HN 1.027 nan 8.190 nan 0.000 0.434 50 Y N 2.623 122.965 120.300 0.070 0.000 2.610 50 Y HA 0.501 5.050 4.550 -0.001 0.000 0.332 50 Y C -0.443 175.486 175.900 0.048 0.000 1.201 50 Y CA 0.033 58.160 58.100 0.046 0.000 1.465 50 Y CB 1.048 39.530 38.460 0.036 0.000 1.283 50 Y HN 0.792 nan 8.280 nan 0.000 0.563 51 L N 9.684 130.502 121.223 -0.675 0.000 2.343 51 L HA 0.570 4.909 4.340 -0.001 0.000 0.278 51 L C -2.584 173.831 176.870 -0.759 0.000 0.996 51 L CA -2.441 52.101 54.840 -0.496 0.000 0.831 51 L CB 1.420 43.332 42.059 -0.246 0.000 1.232 51 L HN 0.512 nan 8.230 nan 0.000 0.413 52 P HA 0.127 nan 4.420 nan 0.000 0.269 52 P C 0.246 177.462 177.300 -0.140 0.000 1.209 52 P CA 0.059 63.035 63.100 -0.207 0.000 0.776 52 P CB 0.798 32.513 31.700 0.024 0.000 0.876 53 A N 3.585 126.367 122.820 -0.063 0.000 1.915 53 A HA -0.271 4.048 4.320 -0.001 0.000 0.220 53 A C 1.694 179.258 177.584 -0.033 0.000 1.198 53 A CA 2.378 54.392 52.037 -0.038 0.000 0.647 53 A CB -1.242 17.760 19.000 0.004 0.000 0.825 53 A HN 0.761 nan 8.150 nan 0.000 0.456 54 E N -0.612 119.577 120.200 -0.017 0.000 2.474 54 E HA 0.107 4.456 4.350 -0.001 0.000 0.195 54 E C 0.845 177.433 176.600 -0.021 0.000 1.039 54 E CA -0.128 56.263 56.400 -0.014 0.000 0.881 54 E CB -0.152 29.548 29.700 -0.001 0.000 0.970 54 E HN 0.711 nan 8.360 nan 0.000 0.486 55 Q N 1.688 121.467 119.800 -0.035 0.000 2.267 55 Q HA 0.096 4.435 4.340 -0.001 0.000 0.255 55 Q C 0.609 176.573 176.000 -0.059 0.000 0.923 55 Q CA -0.284 55.495 55.803 -0.041 0.000 0.925 55 Q CB 1.470 30.183 28.738 -0.042 0.000 1.195 55 Q HN 0.099 nan 8.270 nan 0.000 0.417 56 K N 2.235 122.603 120.400 -0.053 0.000 2.076 56 K HA 0.103 4.422 4.320 -0.001 0.000 0.204 56 K C 0.178 176.735 176.600 -0.071 0.000 1.051 56 K CA 1.167 57.422 56.287 -0.053 0.000 0.949 56 K CB 0.259 32.735 32.500 -0.039 0.000 0.726 56 K HN 0.716 nan 8.250 nan 0.000 0.443 57 G N -1.246 107.493 108.800 -0.102 0.000 2.660 57 G HA2 0.281 4.240 3.960 -0.001 0.000 0.290 57 G HA3 0.281 4.240 3.960 -0.001 0.000 0.290 57 G C -1.276 173.484 174.900 -0.234 0.000 1.432 57 G CA -0.588 44.434 45.100 -0.129 0.000 0.807 57 G HN 0.032 nan 8.290 nan 0.000 0.485 58 T N -1.873 112.553 114.554 -0.214 0.000 2.893 58 T HA 0.546 4.895 4.350 -0.001 0.000 0.281 58 T C -0.645 173.764 174.700 -0.484 0.000 1.027 58 T CA -0.348 61.570 62.100 -0.303 0.000 0.953 58 T CB 0.681 69.558 68.868 0.015 0.000 1.434 58 T HN 0.461 nan 8.240 nan 0.000 0.597 59 H N 1.731 120.797 119.070 -0.007 0.000 2.530 59 H HA 0.353 4.908 4.556 -0.001 0.000 0.246 59 H C 1.028 176.324 175.328 -0.053 0.000 1.346 59 H CA -0.627 55.389 56.048 -0.052 0.000 1.424 59 H CB 0.437 30.129 29.762 -0.117 0.000 1.445 59 H HN 0.316 nan 8.280 nan 0.000 0.511 60 M N 0.675 120.368 119.600 0.155 0.000 2.144 60 M HA -0.174 4.305 4.480 -0.001 0.000 0.260 60 M C 2.217 178.663 176.300 0.243 0.000 1.067 60 M CA 1.478 56.952 55.300 0.290 0.000 1.095 60 M CB -0.701 32.010 32.600 0.185 0.000 1.365 60 M HN 0.608 nan 8.290 nan 0.000 0.406 61 S N -0.033 115.737 115.700 0.116 0.000 2.447 61 S HA -0.071 4.398 4.470 -0.001 0.000 0.233 61 S C 1.863 176.481 174.600 0.031 0.000 1.006 61 S CA 0.558 58.806 58.200 0.080 0.000 0.957 61 S CB -0.397 62.835 63.200 0.053 0.000 0.773 61 S HN 0.501 nan 8.310 nan 0.000 0.507 62 R N -0.254 120.204 120.500 -0.069 0.000 2.148 62 R HA 0.102 4.442 4.340 -0.001 0.000 0.223 62 R C 1.656 177.850 176.300 -0.177 0.000 1.088 62 R CA 1.219 57.219 56.100 -0.167 0.000 0.985 62 R CB -0.497 29.634 30.300 -0.281 0.000 0.880 62 R HN 0.464 nan 8.270 nan 0.000 0.451 63 F N 0.461 120.416 119.950 0.009 0.000 2.075 63 F HA -0.197 4.329 4.527 -0.001 0.000 0.297 63 F C 2.459 178.226 175.800 -0.056 0.000 1.113 63 F CA 1.080 59.067 58.000 -0.021 0.000 1.218 63 F CB -0.897 38.092 39.000 -0.018 0.000 0.984 63 F HN -0.260 nan 8.300 nan 0.000 0.472 64 V N 0.093 120.097 119.914 0.151 0.000 2.358 64 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 64 V C 2.622 178.728 176.094 0.019 0.000 1.047 64 V CA 1.610 63.937 62.300 0.045 0.000 1.035 64 V CB -1.462 30.404 31.823 0.071 0.000 0.658 64 V HN 0.375 nan 8.190 nan 0.000 0.452 65 A N 0.055 122.894 122.820 0.031 0.000 1.903 65 A HA -0.288 4.032 4.320 -0.001 0.000 0.219 65 A C 2.216 179.820 177.584 0.033 0.000 1.191 65 A CA 2.492 54.544 52.037 0.025 0.000 0.638 65 A CB -0.722 18.280 19.000 0.003 0.000 0.823 65 A HN 0.470 nan 8.150 nan 0.000 0.451 66 L N -1.209 120.027 121.223 0.021 0.000 2.012 66 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 66 L C 2.448 179.354 176.870 0.059 0.000 1.073 66 L CA 2.122 56.996 54.840 0.056 0.000 0.748 66 L CB -0.365 41.700 42.059 0.010 0.000 0.891 66 L HN 0.319 nan 8.230 nan 0.000 0.431 67 M N -0.863 118.689 119.600 -0.080 0.000 2.132 67 M HA -0.121 4.358 4.480 -0.001 0.000 0.263 67 M C 2.156 178.432 176.300 -0.040 0.000 1.065 67 M CA 1.336 56.478 55.300 -0.263 0.000 1.122 67 M CB -1.252 30.856 32.600 -0.819 0.000 1.365 67 M HN 0.268 nan 8.290 nan 0.000 0.411 68 E N 0.104 120.345 120.200 0.069 0.000 2.110 68 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 68 E C 2.032 178.737 176.600 0.176 0.000 0.988 68 E CA 1.104 57.645 56.400 0.235 0.000 0.804 68 E CB -0.314 29.490 29.700 0.173 0.000 0.745 68 E HN 0.596 nan 8.360 nan 0.000 0.458 69 Q N -0.293 119.583 119.800 0.127 0.000 2.083 69 Q HA -0.045 4.294 4.340 -0.001 0.000 0.198 69 Q C 0.530 176.534 176.000 0.007 0.000 0.969 69 Q CA 0.744 56.580 55.803 0.055 0.000 0.838 69 Q CB 0.113 28.868 28.738 0.028 0.000 0.900 69 Q HN 0.354 nan 8.270 nan 0.000 0.436 70 H N -0.044 119.059 119.070 0.056 0.000 2.864 70 H HA 0.069 4.624 4.556 -0.001 0.000 0.281 70 H C 0.279 175.663 175.328 0.093 0.000 1.093 70 H CA 0.261 56.344 56.048 0.057 0.000 1.453 70 H CB 1.288 31.073 29.762 0.039 0.000 1.462 70 H HN 0.180 nan 8.280 nan 0.000 0.480 71 T N 2.396 117.019 114.554 0.116 0.000 3.065 71 T HA -0.040 4.309 4.350 -0.001 0.000 0.252 71 T C 0.697 175.457 174.700 0.099 0.000 1.099 71 T CA -0.207 61.954 62.100 0.101 0.000 1.063 71 T CB 0.391 69.286 68.868 0.045 0.000 0.948 71 T HN 0.565 nan 8.240 nan 0.000 0.506 72 E N 2.226 122.498 120.200 0.120 0.000 2.442 72 E HA 0.097 4.447 4.350 -0.001 0.000 0.262 72 E C 0.111 176.763 176.600 0.086 0.000 1.004 72 E CA -0.089 56.371 56.400 0.100 0.000 0.928 72 E CB 0.679 30.460 29.700 0.135 0.000 0.937 72 E HN 0.054 nan 8.360 nan 0.000 0.446 73 V N 2.857 122.807 119.914 0.059 0.000 2.763 73 V HA -0.099 4.020 4.120 -0.001 0.000 0.306 73 V C 0.612 176.734 176.094 0.046 0.000 1.059 73 V CA -0.169 62.158 62.300 0.045 0.000 1.138 73 V CB 0.336 32.180 31.823 0.035 0.000 0.940 73 V HN 0.477 nan 8.190 nan 0.000 0.489 74 L N 5.893 127.134 121.223 0.029 0.000 2.319 74 L HA 0.537 4.876 4.340 -0.001 0.000 0.280 74 L C -0.183 176.713 176.870 0.043 0.000 1.099 74 L CA 0.420 55.275 54.840 0.026 0.000 0.828 74 L CB 0.664 42.716 42.059 -0.011 0.000 1.150 74 L HN 0.970 nan 8.230 nan 0.000 0.442 75 D N 2.229 122.669 120.400 0.068 0.000 2.752 75 D HA 0.094 4.733 4.640 -0.001 0.000 0.313 75 D C 0.589 176.977 176.300 0.147 0.000 1.225 75 D CA -0.549 53.518 54.000 0.112 0.000 0.976 75 D CB -0.130 40.738 40.800 0.114 0.000 1.443 75 D HN 0.331 nan 8.370 nan 0.000 0.515 76 F N 1.036 120.996 119.950 0.018 0.000 2.087 76 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 76 F C 2.113 177.933 175.800 0.034 0.000 1.100 76 F CA 2.964 60.966 58.000 0.002 0.000 1.226 76 F CB -0.299 38.667 39.000 -0.057 0.000 0.983 76 F HN 0.443 nan 8.300 nan 0.000 0.479 77 A N -0.302 122.685 122.820 0.278 0.000 1.898 77 A HA -0.238 4.081 4.320 -0.001 0.000 0.216 77 A C 2.070 179.638 177.584 -0.026 0.000 1.181 77 A CA 1.670 53.778 52.037 0.120 0.000 0.620 77 A CB -0.997 18.100 19.000 0.163 0.000 0.819 77 A HN 0.552 nan 8.150 nan 0.000 0.442 78 Q N -0.785 119.022 119.800 0.011 0.000 2.167 78 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 78 Q C 1.774 177.740 176.000 -0.055 0.000 0.970 78 Q CA 1.410 57.205 55.803 -0.014 0.000 0.855 78 Q CB -0.432 28.322 28.738 0.026 0.000 0.911 78 Q HN 0.489 nan 8.270 nan 0.000 0.438 79 L N -0.297 120.897 121.223 -0.048 0.000 2.056 79 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 79 L C 2.169 179.002 176.870 -0.062 0.000 1.078 79 L CA 2.306 57.132 54.840 -0.025 0.000 0.749 79 L CB -0.910 41.163 42.059 0.024 0.000 0.901 79 L HN 0.526 nan 8.230 nan 0.000 0.433 80 H N -0.742 118.080 119.070 -0.415 0.000 2.293 80 H HA -0.231 4.325 4.556 -0.001 0.000 0.300 80 H C 2.484 177.525 175.328 -0.478 0.000 1.082 80 H CA 1.616 57.134 56.048 -0.883 0.000 1.308 80 H CB 0.153 29.249 29.762 -1.111 0.000 1.375 80 H HN 0.271 nan 8.280 nan 0.000 0.495 81 R N 0.424 120.777 120.500 -0.245 0.000 2.105 81 R HA -0.118 4.221 4.340 -0.001 0.000 0.239 81 R C 2.442 178.654 176.300 -0.146 0.000 1.135 81 R CA 1.377 57.352 56.100 -0.208 0.000 0.967 81 R CB -0.157 30.056 30.300 -0.144 0.000 0.861 81 R HN 0.383 nan 8.270 nan 0.000 0.442 82 L N -0.233 120.895 121.223 -0.158 0.000 2.027 82 L HA -0.150 4.190 4.340 -0.001 0.000 0.206 82 L C 2.287 179.109 176.870 -0.080 0.000 1.074 82 L CA 1.811 56.532 54.840 -0.199 0.000 0.745 82 L CB -0.443 41.503 42.059 -0.188 0.000 0.898 82 L HN 0.332 nan 8.230 nan 0.000 0.433 83 T N -0.214 114.340 114.554 -0.001 0.000 2.746 83 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 83 T C 1.974 176.723 174.700 0.081 0.000 1.039 83 T CA 1.182 63.334 62.100 0.087 0.000 1.142 83 T CB -0.306 68.694 68.868 0.221 0.000 0.866 83 T HN 0.440 nan 8.240 nan 0.000 0.444 84 A N 1.567 124.418 122.820 0.052 0.000 1.865 84 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 84 A C 2.228 179.821 177.584 0.015 0.000 1.191 84 A CA 1.910 53.969 52.037 0.036 0.000 0.623 84 A CB -0.706 18.277 19.000 -0.029 0.000 0.826 84 A HN 0.556 nan 8.150 nan 0.000 0.444 85 E N -1.185 119.007 120.200 -0.012 0.000 2.150 85 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 85 E C 1.997 178.597 176.600 0.000 0.000 0.985 85 E CA 1.078 57.477 56.400 -0.002 0.000 0.814 85 E CB -0.148 29.557 29.700 0.008 0.000 0.752 85 E HN 0.720 nan 8.360 nan 0.000 0.466 86 M N 0.402 120.004 119.600 0.005 0.000 2.077 86 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 86 M C 2.348 178.664 176.300 0.026 0.000 1.070 86 M CA 1.699 57.011 55.300 0.019 0.000 1.125 86 M CB -0.052 32.597 32.600 0.081 0.000 1.339 86 M HN 0.157 nan 8.290 nan 0.000 0.409 87 V N -0.942 119.008 119.914 0.060 0.000 2.490 87 V HA -0.101 4.018 4.120 -0.001 0.000 0.250 87 V C 2.320 178.438 176.094 0.040 0.000 1.061 87 V CA 1.604 63.946 62.300 0.071 0.000 1.064 87 V CB -2.168 29.709 31.823 0.091 0.000 0.670 87 V HN 0.519 nan 8.190 nan 0.000 0.461 88 A N 0.968 123.802 122.820 0.023 0.000 1.858 88 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 88 A C 2.189 179.763 177.584 -0.016 0.000 1.190 88 A CA 2.151 54.192 52.037 0.007 0.000 0.617 88 A CB -0.807 18.195 19.000 0.004 0.000 0.827 88 A HN 0.603 nan 8.150 nan 0.000 0.443 89 L N -0.822 120.381 121.223 -0.033 0.000 2.083 89 L HA -0.016 4.323 4.340 -0.001 0.000 0.209 89 L C 1.841 178.644 176.870 -0.111 0.000 1.083 89 L CA 1.645 56.442 54.840 -0.073 0.000 0.752 89 L CB -0.436 41.576 42.059 -0.078 0.000 0.899 89 L HN 0.298 nan 8.230 nan 0.000 0.433 90 L N -0.245 120.920 121.223 -0.096 0.000 2.591 90 L HA 0.060 4.400 4.340 -0.001 0.000 0.228 90 L C 0.147 177.029 176.870 0.019 0.000 1.133 90 L CA 0.236 55.031 54.840 -0.074 0.000 0.880 90 L CB -0.577 41.411 42.059 -0.118 0.000 1.033 90 L HN 0.223 nan 8.230 nan 0.000 0.450 91 D N 0.179 120.579 120.400 0.001 0.000 2.697 91 D HA -0.196 4.443 4.640 -0.001 0.000 0.235 91 D C 0.253 176.600 176.300 0.077 0.000 1.167 91 D CA 0.972 54.991 54.000 0.031 0.000 0.656 91 D CB -0.752 40.058 40.800 0.017 0.000 1.025 91 D HN 0.320 nan 8.370 nan 0.000 0.419 92 S N -1.128 114.626 115.700 0.090 0.000 2.600 92 S HA 0.541 5.010 4.470 -0.001 0.000 0.300 92 S C 1.267 175.943 174.600 0.126 0.000 1.087 92 S CA -0.580 57.704 58.200 0.140 0.000 0.965 92 S CB 1.820 65.125 63.200 0.175 0.000 1.089 92 S HN 0.309 nan 8.310 nan 0.000 0.496 93 R N 1.946 122.536 120.500 0.151 0.000 2.189 93 R HA 0.428 4.768 4.340 -0.001 0.000 0.218 93 R C 0.465 176.783 176.300 0.030 0.000 1.074 93 R CA 1.133 57.264 56.100 0.052 0.000 0.991 93 R CB -0.217 30.057 30.300 -0.044 0.000 0.883 93 R HN 0.529 nan 8.270 nan 0.000 0.457 94 A N -0.749 122.127 122.820 0.093 0.000 2.610 94 A HA 0.753 5.072 4.320 -0.001 0.000 0.291 94 A C -0.811 176.859 177.584 0.142 0.000 1.086 94 A CA -0.471 51.613 52.037 0.079 0.000 0.677 94 A CB 1.613 20.612 19.000 -0.002 0.000 1.278 94 A HN 0.417 nan 8.150 nan 0.000 0.414 95 G N -0.109 108.759 108.800 0.113 0.000 2.451 95 G HA2 0.579 4.538 3.960 -0.001 0.000 0.292 95 G HA3 0.579 4.538 3.960 -0.001 0.000 0.292 95 G C -1.965 172.989 174.900 0.091 0.000 1.427 95 G CA -0.754 44.423 45.100 0.127 0.000 0.792 95 G HN 0.690 nan 8.290 nan 0.000 0.498 96 K N -0.237 120.210 120.400 0.078 0.000 2.464 96 K HA 0.624 4.943 4.320 -0.001 0.000 0.253 96 K C -1.155 175.474 176.600 0.048 0.000 0.933 96 K CA -0.700 55.616 56.287 0.048 0.000 0.801 96 K CB 2.944 35.453 32.500 0.015 0.000 1.271 96 K HN 0.376 nan 8.250 nan 0.000 0.430 97 I N 1.639 122.243 120.570 0.056 0.000 2.436 97 I HA 0.270 4.439 4.170 -0.001 0.000 0.289 97 I C -0.650 175.493 176.117 0.044 0.000 1.010 97 I CA -0.607 60.720 61.300 0.046 0.000 1.098 97 I CB 2.101 40.138 38.000 0.060 0.000 1.266 97 I HN 0.452 nan 8.210 nan 0.000 0.434 98 S N 5.143 120.860 115.700 0.030 0.000 2.519 98 S HA 0.511 4.980 4.470 -0.001 0.000 0.309 98 S C -0.765 173.876 174.600 0.067 0.000 1.100 98 S CA -0.595 57.629 58.200 0.041 0.000 1.059 98 S CB 2.331 65.540 63.200 0.014 0.000 1.008 98 S HN 0.418 nan 8.310 nan 0.000 0.478 99 V N 3.468 123.454 119.914 0.119 0.000 2.444 99 V HA 0.710 4.829 4.120 -0.001 0.000 0.294 99 V C -0.674 175.559 176.094 0.232 0.000 1.022 99 V CA -0.092 62.333 62.300 0.208 0.000 0.850 99 V CB 1.575 33.551 31.823 0.255 0.000 0.992 99 V HN 0.814 nan 8.190 nan 0.000 0.426 100 S N 7.415 123.224 115.700 0.181 0.000 2.472 100 S HA 0.951 5.420 4.470 -0.001 0.000 0.303 100 S C -0.960 173.722 174.600 0.137 0.000 1.099 100 S CA -0.394 57.800 58.200 -0.009 0.000 1.077 100 S CB 1.299 64.492 63.200 -0.012 0.000 1.031 100 S HN 0.977 nan 8.310 nan 0.000 0.487 101 F N 0.275 120.266 119.950 0.068 0.000 2.688 101 F HA 0.614 5.141 4.527 -0.001 0.000 0.308 101 F C -3.274 172.571 175.800 0.076 0.000 1.117 101 F CA -2.318 55.735 58.000 0.087 0.000 0.976 101 F CB 0.476 39.550 39.000 0.122 0.000 1.291 101 F HN 0.257 nan 8.300 nan 0.000 0.439 102 P HA 0.238 nan 4.420 nan 0.000 0.275 102 P C -1.331 176.109 177.300 0.233 0.000 1.227 102 P CA 0.262 63.405 63.100 0.072 0.000 0.781 102 P CB 1.190 32.877 31.700 -0.021 0.000 0.906 103 F N 3.441 123.343 119.950 -0.080 0.000 2.507 103 F HA 0.526 5.052 4.527 -0.001 0.000 0.328 103 F C -1.328 174.407 175.800 -0.108 0.000 1.136 103 F CA -1.104 56.954 58.000 0.096 0.000 0.930 103 F CB 0.890 40.015 39.000 0.208 0.000 1.166 103 F HN 0.083 nan 8.300 nan 0.000 0.436 104 F N 5.457 125.186 119.950 -0.369 0.000 2.399 104 F HA 0.621 5.147 4.527 -0.001 0.000 0.334 104 F C 0.110 175.657 175.800 -0.421 0.000 1.097 104 F CA -0.602 57.247 58.000 -0.251 0.000 1.076 104 F CB 1.527 40.435 39.000 -0.152 0.000 1.162 104 F HN 0.395 nan 8.300 nan 0.000 0.495 105 R N 2.229 122.812 120.500 0.138 0.000 2.621 105 R HA 0.382 4.721 4.340 -0.001 0.000 0.284 105 R C -1.255 175.145 176.300 0.166 0.000 0.998 105 R CA -1.126 55.055 56.100 0.135 0.000 0.895 105 R CB 1.625 32.088 30.300 0.272 0.000 1.195 105 R HN 0.581 nan 8.270 nan 0.000 0.450 106 K N 3.179 123.640 120.400 0.102 0.000 2.339 106 K HA 0.163 4.482 4.320 -0.001 0.000 0.286 106 K C -0.870 175.797 176.600 0.111 0.000 1.050 106 K CA 0.217 56.559 56.287 0.093 0.000 0.956 106 K CB 0.696 33.229 32.500 0.054 0.000 0.990 106 K HN 0.383 nan 8.250 nan 0.000 0.475 107 K N 2.153 122.633 120.400 0.133 0.000 2.295 107 K HA 0.422 4.742 4.320 -0.001 0.000 0.239 107 K C -0.806 175.899 176.600 0.175 0.000 0.991 107 K CA -1.050 55.339 56.287 0.170 0.000 0.845 107 K CB 1.964 34.586 32.500 0.204 0.000 1.197 107 K HN 0.434 nan 8.250 nan 0.000 0.441 108 T N 1.178 115.848 114.554 0.193 0.000 2.791 108 T HA 0.350 4.699 4.350 -0.001 0.000 0.288 108 T C -0.326 174.392 174.700 0.030 0.000 0.999 108 T CA -0.662 61.494 62.100 0.093 0.000 0.952 108 T CB 1.303 70.201 68.868 0.050 0.000 0.938 108 T HN 0.683 nan 8.240 nan 0.000 0.444 109 A N 5.460 128.207 122.820 -0.123 0.000 2.561 109 A HA 0.304 4.623 4.320 -0.001 0.000 0.234 109 A C -0.798 176.535 177.584 -0.418 0.000 1.055 109 A CA -0.803 50.965 52.037 -0.448 0.000 0.756 109 A CB 0.014 18.827 19.000 -0.311 0.000 0.986 109 A HN 0.562 nan 8.150 nan 0.000 0.505 110 P HA -0.021 nan 4.420 nan 0.000 0.229 110 P C 0.974 177.940 177.300 -0.557 0.000 1.160 110 P CA 0.934 63.661 63.100 -0.621 0.000 0.777 110 P CB 0.192 31.267 31.700 -1.041 0.000 0.814 111 V N 0.225 119.898 119.914 -0.401 0.000 2.950 111 V HA -0.049 4.071 4.120 -0.001 0.000 0.231 111 V C 2.725 178.730 176.094 -0.148 0.000 1.205 111 V CA 1.552 63.712 62.300 -0.233 0.000 1.239 111 V CB -0.929 30.809 31.823 -0.142 0.000 1.050 111 V HN 0.155 nan 8.190 nan 0.000 0.498 112 S N 1.097 116.715 115.700 -0.136 0.000 2.423 112 S HA 0.031 4.501 4.470 -0.001 0.000 0.231 112 S C 1.808 176.355 174.600 -0.088 0.000 1.014 112 S CA 1.295 59.438 58.200 -0.094 0.000 0.965 112 S CB -0.271 62.880 63.200 -0.080 0.000 0.785 112 S HN 1.503 nan 8.310 nan 0.000 0.495 113 G N 1.211 109.941 108.800 -0.116 0.000 2.166 113 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 113 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 113 G C 0.091 174.959 174.900 -0.054 0.000 0.986 113 G CA 0.237 45.287 45.100 -0.084 0.000 0.683 113 G HN 0.538 nan 8.290 nan 0.000 0.527 114 I N 0.766 121.301 120.570 -0.059 0.000 2.692 114 I HA 0.175 4.344 4.170 -0.001 0.000 0.284 114 I C 1.217 177.328 176.117 -0.010 0.000 1.159 114 I CA 0.303 61.583 61.300 -0.032 0.000 1.423 114 I CB 0.301 38.282 38.000 -0.032 0.000 1.380 114 I HN 0.171 nan 8.210 nan 0.000 0.580 115 R N 4.371 124.876 120.500 0.008 0.000 2.486 115 R HA 0.632 4.971 4.340 -0.001 0.000 0.286 115 R C -0.245 176.083 176.300 0.045 0.000 0.999 115 R CA -0.503 55.618 56.100 0.034 0.000 0.993 115 R CB 1.798 32.115 30.300 0.027 0.000 1.084 115 R HN 0.849 nan 8.270 nan 0.000 0.487 116 S N 1.406 117.153 115.700 0.078 0.000 2.565 116 S HA 0.405 4.874 4.470 -0.001 0.000 0.269 116 S C -0.645 174.013 174.600 0.096 0.000 1.153 116 S CA -1.054 57.191 58.200 0.075 0.000 0.835 116 S CB 0.982 64.230 63.200 0.080 0.000 1.122 116 S HN 0.382 nan 8.310 nan 0.000 0.462 117 L N 1.202 122.476 121.223 0.085 0.000 2.436 117 L HA 0.610 4.949 4.340 -0.001 0.000 0.265 117 L C -0.565 176.384 176.870 0.131 0.000 1.168 117 L CA -0.784 54.136 54.840 0.132 0.000 0.815 117 L CB 0.816 42.964 42.059 0.148 0.000 1.109 117 L HN 0.670 nan 8.230 nan 0.000 0.462 118 L N 1.557 122.853 121.223 0.122 0.000 2.371 118 L HA 0.485 4.825 4.340 -0.001 0.000 0.262 118 L C -1.109 175.609 176.870 -0.252 0.000 1.006 118 L CA -0.401 54.388 54.840 -0.084 0.000 0.818 118 L CB 2.064 43.991 42.059 -0.220 0.000 1.354 118 L HN 0.594 nan 8.230 nan 0.000 0.415 119 D N 1.483 121.590 120.400 -0.490 0.000 2.185 119 D HA 0.372 5.011 4.640 -0.001 0.000 0.247 119 D C -1.299 174.537 176.300 -0.773 0.000 1.027 119 D CA -0.112 53.467 54.000 -0.702 0.000 0.861 119 D CB 1.377 41.811 40.800 -0.610 0.000 1.202 119 D HN 0.323 nan 8.370 nan 0.000 0.453 120 Y N -0.512 119.672 120.300 -0.193 0.000 2.545 120 Y HA 0.310 4.859 4.550 -0.001 0.000 0.348 120 Y C -0.044 175.784 175.900 -0.120 0.000 1.002 120 Y CA -1.042 57.003 58.100 -0.091 0.000 1.039 120 Y CB 2.067 40.549 38.460 0.037 0.000 1.271 120 Y HN 0.193 nan 8.280 nan 0.000 0.467 121 D N 1.738 122.142 120.400 0.006 0.000 2.256 121 D HA 0.524 5.163 4.640 -0.001 0.000 0.240 121 D C -1.098 175.114 176.300 -0.148 0.000 1.062 121 D CA -0.128 53.820 54.000 -0.086 0.000 0.832 121 D CB 2.462 43.199 40.800 -0.104 0.000 1.135 121 D HN 0.170 nan 8.370 nan 0.000 0.484 122 V N 1.319 121.034 119.914 -0.331 0.000 2.735 122 V HA 0.417 4.537 4.120 -0.001 0.000 0.310 122 V C -0.024 175.700 176.094 -0.616 0.000 1.061 122 V CA -0.594 61.409 62.300 -0.496 0.000 0.913 122 V CB 2.255 33.658 31.823 -0.700 0.000 1.005 122 V HN 0.438 nan 8.190 nan 0.000 0.428 123 S N 3.817 119.297 115.700 -0.366 0.000 2.502 123 S HA 0.773 5.242 4.470 -0.001 0.000 0.304 123 S C -0.865 173.663 174.600 -0.121 0.000 1.097 123 S CA -0.483 57.575 58.200 -0.236 0.000 1.045 123 S CB 1.059 64.189 63.200 -0.115 0.000 1.019 123 S HN 0.520 nan 8.310 nan 0.000 0.481 124 L N 2.858 124.080 121.223 -0.001 0.000 2.341 124 L HA 0.599 4.938 4.340 -0.001 0.000 0.278 124 L C -0.202 176.717 176.870 0.082 0.000 1.005 124 L CA -0.581 54.309 54.840 0.085 0.000 0.818 124 L CB 2.059 44.229 42.059 0.185 0.000 1.259 124 L HN 0.466 nan 8.230 nan 0.000 0.418 125 T N 1.381 115.974 114.554 0.064 0.000 2.807 125 T HA 0.623 4.972 4.350 -0.001 0.000 0.279 125 T C 0.066 174.790 174.700 0.040 0.000 0.993 125 T CA -0.589 61.536 62.100 0.043 0.000 0.970 125 T CB 1.850 70.722 68.868 0.008 0.000 0.950 125 T HN 0.746 nan 8.240 nan 0.000 0.441 126 G N 1.403 110.239 108.800 0.060 0.000 2.452 126 G HA2 0.661 4.621 3.960 -0.001 0.000 0.324 126 G HA3 0.661 4.621 3.960 -0.001 0.000 0.324 126 G C -1.387 173.514 174.900 0.001 0.000 1.214 126 G CA -0.502 44.635 45.100 0.062 0.000 0.947 126 G HN 0.664 nan 8.290 nan 0.000 0.478 127 E N 1.608 121.685 120.200 -0.206 0.000 2.263 127 E HA 0.432 4.781 4.350 -0.001 0.000 0.268 127 E C -0.691 175.876 176.600 -0.055 0.000 0.884 127 E CA -0.797 55.541 56.400 -0.104 0.000 0.766 127 E CB 1.382 30.995 29.700 -0.145 0.000 1.196 127 E HN 0.263 nan 8.360 nan 0.000 0.416 128 M N 3.277 122.922 119.600 0.075 0.000 2.268 128 M HA 0.404 4.883 4.480 -0.001 0.000 0.344 128 M C -0.826 175.495 176.300 0.035 0.000 1.106 128 M CA -0.503 54.856 55.300 0.099 0.000 1.010 128 M CB 1.478 34.166 32.600 0.147 0.000 1.649 128 M HN 0.399 nan 8.290 nan 0.000 0.443 129 K N 2.432 122.838 120.400 0.010 0.000 2.616 129 K HA 0.213 4.532 4.320 -0.001 0.000 0.241 129 K C -1.224 175.365 176.600 -0.019 0.000 0.961 129 K CA -0.310 55.962 56.287 -0.025 0.000 0.942 129 K CB 0.907 33.377 32.500 -0.050 0.000 1.153 129 K HN 0.634 nan 8.250 nan 0.000 0.452 130 D N 2.671 123.059 120.400 -0.021 0.000 2.746 130 D HA -0.173 4.466 4.640 -0.001 0.000 0.241 130 D C 0.783 177.091 176.300 0.013 0.000 1.140 130 D CA 1.660 55.651 54.000 -0.015 0.000 0.707 130 D CB -0.973 39.804 40.800 -0.039 0.000 1.034 130 D HN 1.066 nan 8.370 nan 0.000 0.423 131 G N -0.945 107.877 108.800 0.037 0.000 2.205 131 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.269 131 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.269 131 G C 0.504 175.453 174.900 0.083 0.000 0.977 131 G CA 1.060 46.197 45.100 0.062 0.000 0.652 131 G HN 1.266 nan 8.290 nan 0.000 0.539 132 A N -0.514 122.344 122.820 0.063 0.000 2.301 132 A HA 0.685 5.004 4.320 -0.001 0.000 0.298 132 A C -0.429 177.207 177.584 0.087 0.000 1.185 132 A CA -0.510 51.568 52.037 0.068 0.000 0.830 132 A CB 0.822 19.835 19.000 0.020 0.000 1.112 132 A HN 1.054 nan 8.150 nan 0.000 0.508 133 Y N 1.632 121.892 120.300 -0.068 0.000 2.334 133 Y HA 0.571 5.120 4.550 -0.001 0.000 0.328 133 Y C 0.500 176.286 175.900 -0.191 0.000 1.130 133 Y CA -0.067 57.924 58.100 -0.182 0.000 1.163 133 Y CB 1.528 39.691 38.460 -0.496 0.000 1.207 133 Y HN 0.796 nan 8.280 nan 0.000 0.471 134 G N 3.432 111.696 108.800 -0.894 0.000 2.612 134 G HA2 0.573 4.532 3.960 -0.001 0.000 0.298 134 G HA3 0.573 4.532 3.960 -0.001 0.000 0.298 134 G C -2.186 172.063 174.900 -1.086 0.000 1.336 134 G CA -0.864 43.751 45.100 -0.808 0.000 0.953 134 G HN 0.920 nan 8.290 nan 0.000 0.482 135 H N -1.542 117.198 119.070 -0.551 0.000 2.895 135 H HA 0.854 5.409 4.556 -0.001 0.000 0.373 135 H C -0.255 175.003 175.328 -0.117 0.000 1.174 135 H CA -0.844 54.995 56.048 -0.348 0.000 1.144 135 H CB 1.890 31.529 29.762 -0.205 0.000 1.793 135 H HN 0.739 nan 8.280 nan 0.000 0.551 136 S N 1.816 117.582 115.700 0.110 0.000 2.607 136 S HA 0.736 5.205 4.470 -0.001 0.000 0.273 136 S C -0.778 173.883 174.600 0.102 0.000 1.148 136 S CA -0.934 57.328 58.200 0.102 0.000 0.833 136 S CB 1.783 64.996 63.200 0.022 0.000 1.130 136 S HN 1.109 nan 8.310 nan 0.000 0.470 137 M N 0.030 119.677 119.600 0.079 0.000 2.618 137 M HA 0.742 5.221 4.480 -0.001 0.000 0.281 137 M C -1.610 174.695 176.300 0.008 0.000 1.267 137 M CA -0.739 54.583 55.300 0.036 0.000 0.845 137 M CB 2.244 34.866 32.600 0.036 0.000 1.732 137 M HN 0.780 nan 8.290 nan 0.000 0.461 138 K N 1.440 121.818 120.400 -0.036 0.000 2.501 138 K HA 0.773 5.092 4.320 -0.001 0.000 0.252 138 K C -2.287 174.264 176.600 -0.082 0.000 0.934 138 K CA -0.674 55.590 56.287 -0.038 0.000 0.797 138 K CB 2.815 35.296 32.500 -0.032 0.000 1.270 138 K HN 0.710 nan 8.250 nan 0.000 0.431 139 V N 4.100 123.978 119.914 -0.060 0.000 2.668 139 V HA 0.411 4.530 4.120 -0.001 0.000 0.304 139 V C -0.731 175.348 176.094 -0.025 0.000 1.071 139 V CA -0.872 61.379 62.300 -0.081 0.000 0.894 139 V CB 1.770 33.525 31.823 -0.114 0.000 1.008 139 V HN 0.804 nan 8.190 nan 0.000 0.425 140 M N 5.968 125.560 119.600 -0.014 0.000 2.129 140 M HA 0.621 5.100 4.480 -0.001 0.000 0.348 140 M C -1.492 174.853 176.300 0.075 0.000 1.116 140 M CA -0.418 54.889 55.300 0.012 0.000 1.022 140 M CB 0.824 33.394 32.600 -0.050 0.000 1.599 140 M HN 0.588 nan 8.290 nan 0.000 0.449 141 I N 9.114 129.752 120.570 0.113 0.000 2.382 141 I HA 0.420 4.589 4.170 -0.001 0.000 0.286 141 I C -2.156 174.052 176.117 0.152 0.000 1.002 141 I CA -1.489 59.935 61.300 0.208 0.000 1.135 141 I CB 1.807 39.919 38.000 0.187 0.000 1.288 141 I HN 0.441 nan 8.210 nan 0.000 0.448 142 P HA 0.426 nan 4.420 nan 0.000 0.290 142 P C -0.933 176.442 177.300 0.125 0.000 1.276 142 P CA -0.322 62.870 63.100 0.154 0.000 0.808 142 P CB 1.926 33.668 31.700 0.070 0.000 0.966 143 V N -0.376 119.631 119.914 0.154 0.000 3.202 143 V HA 0.645 4.765 4.120 -0.001 0.000 0.306 143 V C -0.450 175.713 176.094 0.116 0.000 1.283 143 V CA -0.861 61.504 62.300 0.109 0.000 1.065 143 V CB 1.450 33.334 31.823 0.101 0.000 1.079 143 V HN 0.393 nan 8.190 nan 0.000 0.448 144 T N 2.804 117.415 114.554 0.095 0.000 2.806 144 T HA 0.635 4.984 4.350 -0.001 0.000 0.290 144 T C 0.119 174.862 174.700 0.073 0.000 0.966 144 T CA 0.125 62.280 62.100 0.091 0.000 1.060 144 T CB 0.833 69.755 68.868 0.090 0.000 0.927 144 T HN 1.279 nan 8.240 nan 0.000 0.485 145 S N 3.489 119.230 115.700 0.068 0.000 2.503 145 S HA 0.801 5.270 4.470 -0.001 0.000 0.301 145 S C -0.822 173.775 174.600 -0.006 0.000 1.087 145 S CA -0.977 57.242 58.200 0.032 0.000 1.042 145 S CB 1.300 64.528 63.200 0.048 0.000 1.043 145 S HN 0.675 nan 8.310 nan 0.000 0.489 146 L N 2.050 123.228 121.223 -0.076 0.000 2.408 146 L HA 0.633 4.972 4.340 -0.001 0.000 0.268 146 L C -0.986 175.713 176.870 -0.285 0.000 0.986 146 L CA -0.710 54.042 54.840 -0.147 0.000 0.820 146 L CB 1.828 43.829 42.059 -0.096 0.000 1.303 146 L HN 1.050 nan 8.230 nan 0.000 0.411 147 C N 6.681 125.716 119.300 -0.442 0.000 2.373 147 C HA 0.427 4.886 4.460 -0.001 0.000 0.354 147 C C -1.205 173.487 174.990 -0.497 0.000 1.249 147 C CA -1.431 57.276 59.018 -0.519 0.000 1.784 147 C CB 0.430 27.728 27.740 -0.737 0.000 2.408 147 C HN 0.755 nan 8.230 nan 0.000 0.542 148 P HA -0.060 nan 4.420 nan 0.000 0.220 148 P C 1.671 178.782 177.300 -0.316 0.000 1.148 148 P CA 1.096 63.847 63.100 -0.581 0.000 0.803 148 P CB -0.043 31.170 31.700 -0.812 0.000 0.782 149 C N -1.118 118.072 119.300 -0.184 0.000 2.476 149 C HA -0.050 4.409 4.460 -0.001 0.000 0.278 149 C C 2.954 177.957 174.990 0.022 0.000 1.274 149 C CA 1.477 60.547 59.018 0.087 0.000 1.713 149 C CB -1.669 26.268 27.740 0.328 0.000 2.039 149 C HN 0.209 nan 8.230 nan 0.000 0.484 150 S N 0.285 115.975 115.700 -0.016 0.000 2.359 150 S HA -0.271 4.199 4.470 -0.001 0.000 0.223 150 S C 2.128 176.711 174.600 -0.029 0.000 1.039 150 S CA 2.264 60.466 58.200 0.005 0.000 1.042 150 S CB -0.631 62.545 63.200 -0.040 0.000 0.915 150 S HN 0.766 nan 8.310 nan 0.000 0.439 151 K N 0.774 121.103 120.400 -0.119 0.000 2.001 151 K HA -0.218 4.101 4.320 -0.001 0.000 0.214 151 K C 2.303 178.851 176.600 -0.087 0.000 1.050 151 K CA 2.025 58.226 56.287 -0.144 0.000 0.934 151 K CB -0.491 31.790 32.500 -0.366 0.000 0.718 151 K HN 0.622 nan 8.250 nan 0.000 0.443 152 E N 0.915 121.060 120.200 -0.092 0.000 2.085 152 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 152 E C 2.049 178.637 176.600 -0.021 0.000 0.994 152 E CA 1.827 58.196 56.400 -0.052 0.000 0.801 152 E CB -0.299 29.380 29.700 -0.035 0.000 0.743 152 E HN 0.634 nan 8.360 nan 0.000 0.453 153 I N -1.396 119.171 120.570 -0.005 0.000 2.876 153 I HA 0.094 4.263 4.170 -0.001 0.000 0.264 153 I C 0.439 176.547 176.117 -0.016 0.000 1.204 153 I CA -0.024 61.276 61.300 0.000 0.000 1.485 153 I CB 0.204 38.217 38.000 0.021 0.000 1.103 153 I HN -0.150 nan 8.210 nan 0.000 0.446 154 S N 2.051 117.744 115.700 -0.011 0.000 2.554 154 S HA 0.173 4.643 4.470 -0.001 0.000 0.278 154 S C 0.920 175.469 174.600 -0.085 0.000 1.242 154 S CA -0.589 57.590 58.200 -0.035 0.000 1.051 154 S CB 1.664 64.883 63.200 0.031 0.000 0.986 154 S HN 0.468 nan 8.310 nan 0.000 0.502 155 Q N 0.870 120.518 119.800 -0.253 0.000 2.369 155 Q HA -0.031 4.308 4.340 -0.001 0.000 0.206 155 Q C -0.519 175.347 176.000 -0.223 0.000 0.963 155 Q CA 1.054 56.663 55.803 -0.324 0.000 0.894 155 Q CB -0.391 28.039 28.738 -0.513 0.000 0.965 155 Q HN 0.765 nan 8.270 nan 0.000 0.475 156 Y N -3.267 117.070 120.300 0.061 0.000 2.641 156 Y HA 0.631 5.181 4.550 -0.001 0.000 0.333 156 Y C 0.003 175.953 175.900 0.083 0.000 1.174 156 Y CA -1.468 56.670 58.100 0.063 0.000 1.057 156 Y CB 0.497 38.965 38.460 0.014 0.000 1.322 156 Y HN 0.195 nan 8.280 nan 0.000 0.457 157 G N -0.010 108.978 108.800 0.314 0.000 2.787 157 G HA2 0.473 4.432 3.960 -0.001 0.000 0.685 157 G HA3 0.473 4.432 3.960 -0.001 0.000 0.685 157 G C -0.923 174.161 174.900 0.306 0.000 1.437 157 G CA 0.013 45.264 45.100 0.251 0.000 0.872 157 G HN 2.370 nan 8.290 nan 0.000 0.566 158 A N 0.523 123.486 122.820 0.238 0.000 2.512 158 A HA 0.756 5.075 4.320 -0.001 0.000 0.294 158 A C -0.365 177.271 177.584 0.085 0.000 1.054 158 A CA 0.375 52.487 52.037 0.126 0.000 0.756 158 A CB 0.605 19.645 19.000 0.068 0.000 1.293 158 A HN 2.500 nan 8.150 nan 0.000 0.395 159 H N 1.887 120.981 119.070 0.041 0.000 2.790 159 H HA 0.644 5.199 4.556 -0.001 0.000 0.358 159 H C -0.006 175.334 175.328 0.020 0.000 1.103 159 H CA 0.582 56.643 56.048 0.022 0.000 1.426 159 H CB 0.623 30.379 29.762 -0.009 0.000 1.424 159 H HN 0.697 nan 8.280 nan 0.000 0.599 160 N N 2.155 120.947 118.700 0.153 0.000 2.708 160 N HA 0.305 5.045 4.740 -0.001 0.000 0.257 160 N C -1.621 173.972 175.510 0.139 0.000 1.373 160 N CA -1.000 52.101 53.050 0.086 0.000 0.843 160 N CB 2.751 41.267 38.487 0.049 0.000 1.503 160 N HN 0.867 nan 8.380 nan 0.000 0.504 161 Q N -0.091 119.782 119.800 0.122 0.000 2.702 161 Q HA 0.344 4.683 4.340 -0.001 0.000 0.289 161 Q C -1.406 174.676 176.000 0.136 0.000 0.923 161 Q CA -0.739 55.146 55.803 0.136 0.000 0.787 161 Q CB 2.008 30.848 28.738 0.170 0.000 1.476 161 Q HN 0.705 nan 8.270 nan 0.000 0.402 162 R N 0.543 121.130 120.500 0.145 0.000 2.594 162 R HA 0.431 4.771 4.340 -0.001 0.000 0.272 162 R C -0.511 175.949 176.300 0.267 0.000 1.074 162 R CA 0.458 56.656 56.100 0.164 0.000 1.105 162 R CB 0.677 31.038 30.300 0.102 0.000 1.008 162 R HN 0.764 nan 8.270 nan 0.000 0.472 163 S N 2.222 118.076 115.700 0.257 0.000 2.549 163 S HA 0.305 4.774 4.470 -0.001 0.000 0.280 163 S C -1.449 173.382 174.600 0.385 0.000 1.109 163 S CA -0.819 57.534 58.200 0.256 0.000 0.905 163 S CB 1.268 64.558 63.200 0.149 0.000 1.081 163 S HN 0.781 nan 8.310 nan 0.000 0.477 164 H N 1.772 121.015 119.070 0.288 0.000 2.595 164 H HA 0.523 5.078 4.556 -0.001 0.000 0.313 164 H C -0.937 174.488 175.328 0.162 0.000 1.023 164 H CA -0.926 55.269 56.048 0.246 0.000 1.218 164 H CB 1.553 31.518 29.762 0.339 0.000 1.403 164 H HN 0.375 nan 8.280 nan 0.000 0.477 165 V N 4.344 124.402 119.914 0.240 0.000 2.370 165 V HA 0.178 4.298 4.120 -0.001 0.000 0.279 165 V C 0.252 176.421 176.094 0.126 0.000 1.029 165 V CA -0.419 61.974 62.300 0.155 0.000 0.870 165 V CB 1.466 33.357 31.823 0.113 0.000 0.984 165 V HN 0.788 nan 8.190 nan 0.000 0.451 166 T N 4.708 119.334 114.554 0.119 0.000 2.786 166 T HA 0.550 4.899 4.350 -0.001 0.000 0.283 166 T C -0.397 174.348 174.700 0.076 0.000 0.992 166 T CA -0.368 61.786 62.100 0.090 0.000 0.954 166 T CB 1.569 70.498 68.868 0.101 0.000 0.934 166 T HN 0.319 nan 8.240 nan 0.000 0.440 167 V N 3.606 123.549 119.914 0.049 0.000 2.378 167 V HA 0.450 4.569 4.120 -0.001 0.000 0.288 167 V C -0.066 176.058 176.094 0.050 0.000 1.016 167 V CA -0.684 61.645 62.300 0.049 0.000 0.840 167 V CB 1.699 33.527 31.823 0.009 0.000 0.994 167 V HN 0.965 nan 8.190 nan 0.000 0.431 168 S N 6.494 122.248 115.700 0.090 0.000 2.451 168 S HA 0.876 5.345 4.470 -0.001 0.000 0.301 168 S C -0.509 174.170 174.600 0.133 0.000 1.116 168 S CA -0.593 57.657 58.200 0.083 0.000 1.093 168 S CB 1.422 64.666 63.200 0.073 0.000 1.017 168 S HN 0.665 nan 8.310 nan 0.000 0.482 169 L N 0.117 121.406 121.223 0.110 0.000 2.479 169 L HA 0.971 5.310 4.340 -0.001 0.000 0.255 169 L C -0.539 176.402 176.870 0.119 0.000 1.026 169 L CA -0.725 54.205 54.840 0.150 0.000 0.842 169 L CB 1.745 43.883 42.059 0.132 0.000 1.444 169 L HN 0.594 nan 8.230 nan 0.000 0.409 170 T N -1.369 113.256 114.554 0.120 0.000 2.881 170 T HA 0.906 5.255 4.350 -0.001 0.000 0.290 170 T C -0.332 174.421 174.700 0.088 0.000 1.000 170 T CA 0.081 62.226 62.100 0.076 0.000 0.978 170 T CB 1.397 70.270 68.868 0.009 0.000 0.997 170 T HN 1.270 nan 8.240 nan 0.000 0.443 171 S N 1.574 117.333 115.700 0.098 0.000 2.720 171 S HA 0.610 5.079 4.470 -0.001 0.000 0.287 171 S C -0.405 174.233 174.600 0.063 0.000 1.168 171 S CA -0.816 57.453 58.200 0.115 0.000 0.832 171 S CB 1.756 65.064 63.200 0.180 0.000 1.166 171 S HN 0.548 nan 8.310 nan 0.000 0.493 172 D N 0.796 121.259 120.400 0.105 0.000 2.369 172 D HA 0.314 4.953 4.640 -0.001 0.000 0.231 172 D C 1.010 177.510 176.300 0.333 0.000 0.967 172 D CA 0.977 55.064 54.000 0.144 0.000 0.905 172 D CB -0.391 40.463 40.800 0.090 0.000 1.044 172 D HN 0.776 nan 8.370 nan 0.000 0.487 173 A N 1.035 123.963 122.820 0.181 0.000 2.351 173 A HA 0.131 4.450 4.320 -0.001 0.000 0.257 173 A C 0.347 177.933 177.584 0.002 0.000 1.087 173 A CA -0.251 51.821 52.037 0.057 0.000 0.798 173 A CB 0.362 19.370 19.000 0.013 0.000 1.033 173 A HN 0.041 nan 8.150 nan 0.000 0.488 174 E N 0.990 120.996 120.200 -0.324 0.000 2.417 174 E HA 0.287 4.636 4.350 -0.001 0.000 0.261 174 E C -1.026 175.488 176.600 -0.142 0.000 1.000 174 E CA -0.032 56.118 56.400 -0.417 0.000 0.919 174 E CB 0.349 29.592 29.700 -0.762 0.000 0.955 174 E HN 0.351 nan 8.360 nan 0.000 0.455 175 V N 4.690 124.580 119.914 -0.039 0.000 2.370 175 V HA 0.356 4.475 4.120 -0.001 0.000 0.283 175 V C 0.807 176.874 176.094 -0.045 0.000 1.023 175 V CA -0.500 61.791 62.300 -0.016 0.000 0.857 175 V CB 1.446 33.297 31.823 0.047 0.000 0.985 175 V HN 0.795 nan 8.190 nan 0.000 0.443 176 G N 3.203 111.957 108.800 -0.077 0.000 2.483 176 G HA2 0.389 4.349 3.960 -0.001 0.000 0.248 176 G HA3 0.389 4.349 3.960 -0.001 0.000 0.248 176 G C 0.939 175.759 174.900 -0.134 0.000 1.248 176 G CA -0.445 44.601 45.100 -0.090 0.000 0.838 176 G HN 0.718 nan 8.290 nan 0.000 0.566 177 I N 0.684 121.138 120.570 -0.195 0.000 2.194 177 I HA -0.223 3.947 4.170 -0.001 0.000 0.246 177 I C 2.832 178.750 176.117 -0.331 0.000 1.093 177 I CA 1.742 62.831 61.300 -0.352 0.000 1.355 177 I CB -0.032 37.519 38.000 -0.750 0.000 1.046 177 I HN 0.671 nan 8.210 nan 0.000 0.413 178 E N 1.445 121.508 120.200 -0.229 0.000 2.208 178 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 178 E C 1.603 178.079 176.600 -0.206 0.000 0.988 178 E CA 1.152 57.450 56.400 -0.170 0.000 0.828 178 E CB -0.536 29.141 29.700 -0.038 0.000 0.763 178 E HN 0.582 nan 8.360 nan 0.000 0.478 179 E N 0.858 120.925 120.200 -0.222 0.000 2.077 179 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 179 E C 2.301 178.678 176.600 -0.371 0.000 0.989 179 E CA 1.534 57.730 56.400 -0.339 0.000 0.800 179 E CB 0.006 29.530 29.700 -0.294 0.000 0.746 179 E HN 0.133 nan 8.360 nan 0.000 0.452 180 V N 1.614 121.418 119.914 -0.184 0.000 2.358 180 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 180 V C 2.287 178.332 176.094 -0.082 0.000 1.047 180 V CA 1.404 63.678 62.300 -0.043 0.000 1.035 180 V CB -0.441 31.348 31.823 -0.057 0.000 0.658 180 V HN 0.250 nan 8.190 nan 0.000 0.452 181 I N 0.333 120.787 120.570 -0.194 0.000 2.151 181 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 181 I C 2.330 178.376 176.117 -0.119 0.000 1.080 181 I CA 1.796 62.966 61.300 -0.216 0.000 1.339 181 I CB -0.555 37.179 38.000 -0.443 0.000 1.039 181 I HN 0.333 nan 8.210 nan 0.000 0.409 182 D N 0.051 120.357 120.400 -0.158 0.000 2.117 182 D HA -0.186 4.453 4.640 -0.001 0.000 0.198 182 D C 2.124 178.396 176.300 -0.047 0.000 0.982 182 D CA 1.361 55.288 54.000 -0.122 0.000 0.828 182 D CB -0.354 40.336 40.800 -0.184 0.000 0.967 182 D HN 0.285 nan 8.370 nan 0.000 0.464 183 Y N 1.076 121.333 120.300 -0.071 0.000 2.151 183 Y HA -0.187 4.362 4.550 -0.001 0.000 0.284 183 Y C 2.561 178.425 175.900 -0.059 0.000 1.166 183 Y CA 0.368 58.422 58.100 -0.076 0.000 1.163 183 Y CB -0.883 37.510 38.460 -0.111 0.000 0.974 183 Y HN -0.138 nan 8.280 nan 0.000 0.511 184 V N -0.419 119.562 119.914 0.111 0.000 2.302 184 V HA -0.189 3.930 4.120 -0.001 0.000 0.243 184 V C 2.066 178.197 176.094 0.061 0.000 1.036 184 V CA 1.687 64.027 62.300 0.067 0.000 1.020 184 V CB -0.451 31.406 31.823 0.056 0.000 0.657 184 V HN 0.326 nan 8.190 nan 0.000 0.453 185 E N -0.028 120.203 120.200 0.053 0.000 2.160 185 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 185 E C 2.198 178.832 176.600 0.057 0.000 0.991 185 E CA 1.766 58.198 56.400 0.053 0.000 0.810 185 E CB -0.223 29.500 29.700 0.039 0.000 0.742 185 E HN 0.557 nan 8.360 nan 0.000 0.466 186 T N 0.985 115.572 114.554 0.056 0.000 2.867 186 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 186 T C 1.614 176.347 174.700 0.055 0.000 1.057 186 T CA 0.858 62.994 62.100 0.060 0.000 1.136 186 T CB 0.039 68.945 68.868 0.064 0.000 0.874 186 T HN 0.055 nan 8.240 nan 0.000 0.466 187 Q N 0.168 119.998 119.800 0.050 0.000 2.408 187 Q HA 0.387 4.726 4.340 -0.001 0.000 0.205 187 Q C 0.965 176.986 176.000 0.035 0.000 0.919 187 Q CA -0.058 55.767 55.803 0.035 0.000 0.932 187 Q CB -0.091 28.661 28.738 0.023 0.000 1.058 187 Q HN 0.513 nan 8.270 nan 0.000 0.517 188 A N 0.488 123.336 122.820 0.047 0.000 2.445 188 A HA 0.216 4.535 4.320 -0.001 0.000 0.242 188 A C 1.347 178.955 177.584 0.040 0.000 1.075 188 A CA 0.051 52.117 52.037 0.048 0.000 0.777 188 A CB 0.450 19.488 19.000 0.063 0.000 1.013 188 A HN 0.201 nan 8.150 nan 0.000 0.493 189 S N -0.562 115.153 115.700 0.025 0.000 2.372 189 S HA -0.163 4.306 4.470 -0.001 0.000 0.227 189 S C 0.739 175.366 174.600 0.045 0.000 1.044 189 S CA 1.716 59.923 58.200 0.011 0.000 1.050 189 S CB -0.442 62.749 63.200 -0.014 0.000 0.901 189 S HN 0.944 nan 8.310 nan 0.000 0.447 190 C N 1.149 120.492 119.300 0.072 0.000 3.090 190 C HA 0.439 4.898 4.460 -0.001 0.000 0.347 190 C C -0.778 174.278 174.990 0.109 0.000 1.147 190 C CA -1.177 57.911 59.018 0.116 0.000 1.305 190 C CB 1.212 29.039 27.740 0.145 0.000 1.692 190 C HN 0.658 nan 8.230 nan 0.000 0.506 191 Q N 4.007 123.872 119.800 0.109 0.000 2.318 191 Q HA 0.678 5.017 4.340 -0.001 0.000 0.222 191 Q C -0.977 174.989 176.000 -0.057 0.000 1.003 191 Q CA -0.412 55.397 55.803 0.010 0.000 0.936 191 Q CB 0.781 29.483 28.738 -0.059 0.000 1.204 191 Q HN 0.734 nan 8.270 nan 0.000 0.524 192 L N 0.781 121.900 121.223 -0.173 0.000 2.375 192 L HA 0.521 4.860 4.340 -0.001 0.000 0.268 192 L C -0.923 175.655 176.870 -0.486 0.000 1.058 192 L CA -0.945 53.802 54.840 -0.155 0.000 0.803 192 L CB 0.589 42.608 42.059 -0.066 0.000 1.212 192 L HN 0.670 nan 8.230 nan 0.000 0.451 193 Y N -1.142 119.185 120.300 0.045 0.000 2.534 193 Y HA 0.357 4.906 4.550 -0.001 0.000 0.345 193 Y C 0.820 176.735 175.900 0.025 0.000 1.031 193 Y CA -0.752 57.370 58.100 0.036 0.000 1.022 193 Y CB 2.009 40.491 38.460 0.036 0.000 1.292 193 Y HN 0.587 nan 8.280 nan 0.000 0.459 194 G N 1.142 110.042 108.800 0.167 0.000 2.426 194 G HA2 0.008 3.967 3.960 -0.001 0.000 0.214 194 G HA3 0.008 3.967 3.960 -0.001 0.000 0.214 194 G C -0.150 174.810 174.900 0.100 0.000 1.156 194 G CA 0.247 45.408 45.100 0.102 0.000 0.802 194 G HN 0.466 nan 8.290 nan 0.000 0.534 195 L N 1.064 122.355 121.223 0.115 0.000 2.319 195 L HA 0.638 4.977 4.340 -0.001 0.000 0.281 195 L C -1.460 175.430 176.870 0.034 0.000 1.005 195 L CA -0.629 54.248 54.840 0.061 0.000 0.828 195 L CB 1.544 43.628 42.059 0.040 0.000 1.227 195 L HN -0.052 nan 8.230 nan 0.000 0.415 196 L N 5.381 126.613 121.223 0.015 0.000 2.409 196 L HA 0.508 4.847 4.340 -0.001 0.000 0.272 196 L C -0.449 176.409 176.870 -0.020 0.000 0.980 196 L CA -0.906 53.920 54.840 -0.024 0.000 0.826 196 L CB 1.929 43.992 42.059 0.005 0.000 1.268 196 L HN 0.502 nan 8.230 nan 0.000 0.407 197 K N 1.649 122.025 120.400 -0.040 0.000 2.117 197 K HA 0.272 4.592 4.320 -0.001 0.000 0.240 197 K C 0.895 177.483 176.600 -0.020 0.000 1.031 197 K CA -0.488 55.782 56.287 -0.028 0.000 0.909 197 K CB 1.053 33.533 32.500 -0.035 0.000 1.097 197 K HN 0.516 nan 8.250 nan 0.000 0.492 198 R N 1.331 121.823 120.500 -0.012 0.000 2.091 198 R HA -0.105 4.234 4.340 -0.001 0.000 0.238 198 R C -0.916 175.384 176.300 -0.000 0.000 1.136 198 R CA 1.554 57.651 56.100 -0.005 0.000 0.959 198 R CB -0.982 29.315 30.300 -0.006 0.000 0.856 198 R HN 0.352 nan 8.270 nan 0.000 0.437 199 P HA -0.102 nan 4.420 nan 0.000 0.221 199 P C 0.147 177.460 177.300 0.021 0.000 1.150 199 P CA 1.221 64.326 63.100 0.007 0.000 0.800 199 P CB -0.049 31.647 31.700 -0.006 0.000 0.787 200 D N 0.249 120.637 120.400 -0.020 0.000 2.123 200 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 200 D C 2.041 178.358 176.300 0.028 0.000 0.976 200 D CA 0.983 54.953 54.000 -0.051 0.000 0.831 200 D CB -0.314 40.404 40.800 -0.136 0.000 0.974 200 D HN 0.347 nan 8.370 nan 0.000 0.469 201 E N 1.363 121.577 120.200 0.024 0.000 2.077 201 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 201 E C 2.036 178.670 176.600 0.057 0.000 0.989 201 E CA 1.075 57.501 56.400 0.045 0.000 0.800 201 E CB 0.089 29.806 29.700 0.027 0.000 0.746 201 E HN 0.098 nan 8.360 nan 0.000 0.452 202 K N -0.289 120.140 120.400 0.048 0.000 2.032 202 K HA -0.272 4.047 4.320 -0.001 0.000 0.209 202 K C 2.196 178.833 176.600 0.061 0.000 1.048 202 K CA 1.740 58.050 56.287 0.038 0.000 0.927 202 K CB -0.520 31.996 32.500 0.027 0.000 0.712 202 K HN 0.250 nan 8.250 nan 0.000 0.441 203 Y N 1.011 121.300 120.300 -0.018 0.000 2.128 203 Y HA -0.265 4.284 4.550 -0.001 0.000 0.284 203 Y C 2.030 177.940 175.900 0.017 0.000 1.154 203 Y CA 1.847 59.942 58.100 -0.009 0.000 1.149 203 Y CB -0.291 38.151 38.460 -0.031 0.000 0.976 203 Y HN -0.091 nan 8.280 nan 0.000 0.505 204 V N -0.489 119.569 119.914 0.240 0.000 2.358 204 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 204 V C 2.251 178.394 176.094 0.082 0.000 1.047 204 V CA 2.406 64.827 62.300 0.203 0.000 1.035 204 V CB -0.816 31.146 31.823 0.232 0.000 0.658 204 V HN 0.535 nan 8.190 nan 0.000 0.452 205 T N -0.262 114.324 114.554 0.054 0.000 2.652 205 T HA -0.230 4.119 4.350 -0.001 0.000 0.267 205 T C 1.763 176.470 174.700 0.012 0.000 1.039 205 T CA 1.958 64.075 62.100 0.028 0.000 1.153 205 T CB -0.240 68.628 68.868 0.001 0.000 0.863 205 T HN 0.603 nan 8.240 nan 0.000 0.428 206 E N 0.516 120.691 120.200 -0.042 0.000 2.072 206 E HA -0.125 4.224 4.350 -0.001 0.000 0.191 206 E C 2.306 178.878 176.600 -0.047 0.000 0.985 206 E CA 0.896 57.265 56.400 -0.053 0.000 0.801 206 E CB -0.098 29.539 29.700 -0.106 0.000 0.750 206 E HN 0.151 nan 8.360 nan 0.000 0.452 207 K N 1.441 121.743 120.400 -0.165 0.000 2.009 207 K HA -0.142 4.177 4.320 -0.001 0.000 0.210 207 K C 1.923 178.508 176.600 -0.026 0.000 1.049 207 K CA 1.657 57.849 56.287 -0.160 0.000 0.929 207 K CB -0.652 31.701 32.500 -0.244 0.000 0.714 207 K HN 0.106 nan 8.250 nan 0.000 0.440 208 A N -0.407 122.427 122.820 0.023 0.000 1.892 208 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 208 A C 2.310 179.915 177.584 0.035 0.000 1.188 208 A CA 1.919 53.979 52.037 0.038 0.000 0.631 208 A CB -1.181 17.856 19.000 0.063 0.000 0.822 208 A HN 0.557 nan 8.150 nan 0.000 0.447 209 Y N 0.804 121.069 120.300 -0.059 0.000 2.274 209 Y HA -0.163 4.386 4.550 -0.001 0.000 0.290 209 Y C 2.086 177.944 175.900 -0.069 0.000 1.145 209 Y CA 2.124 60.186 58.100 -0.063 0.000 1.203 209 Y CB -0.116 38.315 38.460 -0.049 0.000 0.984 209 Y HN 0.493 nan 8.280 nan 0.000 0.533 210 E N -0.512 119.715 120.200 0.045 0.000 2.427 210 E HA -0.066 4.283 4.350 -0.001 0.000 0.196 210 E C -0.090 176.457 176.600 -0.088 0.000 1.028 210 E CA 0.650 57.029 56.400 -0.034 0.000 0.864 210 E CB 0.006 29.701 29.700 -0.007 0.000 0.813 210 E HN 0.518 nan 8.360 nan 0.000 0.514 211 N N 1.004 119.651 118.700 -0.088 0.000 2.679 211 N HA 0.123 4.863 4.740 -0.001 0.000 0.302 211 N C -2.752 172.687 175.510 -0.118 0.000 1.941 211 N CA -1.061 51.937 53.050 -0.086 0.000 0.875 211 N CB 1.048 39.510 38.487 -0.042 0.000 1.278 211 N HN 0.011 nan 8.380 nan 0.000 0.490 212 P HA 0.116 nan 4.420 nan 0.000 0.271 212 P C -0.723 176.428 177.300 -0.248 0.000 1.216 212 P CA 0.068 63.019 63.100 -0.248 0.000 0.776 212 P CB 1.173 32.665 31.700 -0.346 0.000 0.881 213 K N 2.096 122.345 120.400 -0.251 0.000 2.535 213 K HA 0.377 4.696 4.320 -0.001 0.000 0.251 213 K C -0.404 176.071 176.600 -0.207 0.000 0.942 213 K CA -0.667 55.495 56.287 -0.209 0.000 0.798 213 K CB 1.276 33.732 32.500 -0.073 0.000 1.267 213 K HN 0.206 nan 8.250 nan 0.000 0.434 214 F N 0.917 120.848 119.950 -0.032 0.000 2.535 214 F HA -0.058 4.468 4.527 -0.001 0.000 0.332 214 F C 1.988 177.781 175.800 -0.012 0.000 1.208 214 F CA -0.069 57.920 58.000 -0.018 0.000 1.330 214 F CB 0.309 39.300 39.000 -0.015 0.000 1.167 214 F HN 0.307 nan 8.300 nan 0.000 0.597 215 V N 1.332 121.383 119.914 0.228 0.000 2.392 215 V HA -0.284 3.835 4.120 -0.001 0.000 0.249 215 V C 1.838 177.975 176.094 0.071 0.000 1.059 215 V CA 2.254 64.618 62.300 0.107 0.000 1.051 215 V CB -0.383 31.484 31.823 0.074 0.000 0.658 215 V HN 0.811 nan 8.190 nan 0.000 0.455 216 E N 0.156 120.407 120.200 0.086 0.000 2.038 216 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 216 E C 1.993 178.626 176.600 0.054 0.000 1.000 216 E CA 1.940 58.362 56.400 0.035 0.000 0.803 216 E CB -0.351 29.350 29.700 0.003 0.000 0.750 216 E HN 0.657 nan 8.360 nan 0.000 0.448 217 D N -0.044 120.423 120.400 0.112 0.000 2.104 217 D HA -0.186 4.453 4.640 -0.001 0.000 0.194 217 D C 1.941 178.266 176.300 0.043 0.000 0.994 217 D CA 1.142 55.190 54.000 0.080 0.000 0.830 217 D CB -0.301 40.557 40.800 0.096 0.000 0.959 217 D HN 0.101 nan 8.370 nan 0.000 0.452 218 M N 1.064 120.691 119.600 0.045 0.000 2.080 218 M HA -0.165 4.314 4.480 -0.001 0.000 0.260 218 M C 2.183 178.493 176.300 0.017 0.000 1.068 218 M CA 1.329 56.647 55.300 0.029 0.000 1.109 218 M CB -0.417 32.205 32.600 0.037 0.000 1.342 218 M HN 0.031 nan 8.290 nan 0.000 0.405 219 V N -1.859 118.064 119.914 0.014 0.000 2.427 219 V HA -0.174 3.945 4.120 -0.001 0.000 0.248 219 V C 2.218 178.319 176.094 0.011 0.000 1.051 219 V CA 1.914 64.220 62.300 0.010 0.000 1.048 219 V CB -1.124 30.696 31.823 -0.004 0.000 0.666 219 V HN 0.484 nan 8.190 nan 0.000 0.456 220 R N 0.449 120.953 120.500 0.007 0.000 2.081 220 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 220 R C 2.191 178.483 176.300 -0.012 0.000 1.131 220 R CA 1.976 58.078 56.100 0.005 0.000 0.960 220 R CB -0.529 29.774 30.300 0.005 0.000 0.856 220 R HN 0.528 nan 8.270 nan 0.000 0.436 221 D N -0.058 120.335 120.400 -0.013 0.000 2.097 221 D HA -0.121 4.518 4.640 -0.001 0.000 0.195 221 D C 1.951 178.215 176.300 -0.061 0.000 0.989 221 D CA 1.083 55.067 54.000 -0.027 0.000 0.827 221 D CB -0.221 40.574 40.800 -0.009 0.000 0.966 221 D HN -0.020 nan 8.370 nan 0.000 0.456 222 V N 1.287 121.164 119.914 -0.062 0.000 2.343 222 V HA -0.226 3.894 4.120 -0.001 0.000 0.247 222 V C 2.495 178.446 176.094 -0.239 0.000 1.051 222 V CA 1.793 64.020 62.300 -0.122 0.000 1.036 222 V CB -0.842 30.932 31.823 -0.082 0.000 0.654 222 V HN 0.188 nan 8.190 nan 0.000 0.451 223 A N -0.196 122.531 122.820 -0.155 0.000 1.933 223 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 223 A C 2.396 179.852 177.584 -0.212 0.000 1.175 223 A CA 2.492 54.432 52.037 -0.162 0.000 0.628 223 A CB -0.982 18.112 19.000 0.157 0.000 0.814 223 A HN 0.511 nan 8.150 nan 0.000 0.444 224 T N 0.012 114.480 114.554 -0.142 0.000 2.684 224 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 224 T C 2.245 176.804 174.700 -0.235 0.000 1.036 224 T CA 1.729 63.745 62.100 -0.139 0.000 1.148 224 T CB -0.353 68.466 68.868 -0.082 0.000 0.863 224 T HN 0.477 nan 8.240 nan 0.000 0.436 225 S N 1.180 116.699 115.700 -0.301 0.000 2.370 225 S HA 0.016 4.485 4.470 -0.001 0.000 0.226 225 S C 2.011 176.176 174.600 -0.725 0.000 1.033 225 S CA 0.924 58.858 58.200 -0.445 0.000 1.011 225 S CB -0.420 62.502 63.200 -0.464 0.000 0.852 225 S HN 0.377 nan 8.310 nan 0.000 0.457 226 L N 0.591 121.330 121.223 -0.807 0.000 2.109 226 L HA 0.004 4.343 4.340 -0.001 0.000 0.207 226 L C 2.144 178.670 176.870 -0.573 0.000 1.086 226 L CA 0.865 55.174 54.840 -0.884 0.000 0.760 226 L CB -0.580 40.671 42.059 -1.346 0.000 0.910 226 L HN 0.274 nan 8.230 nan 0.000 0.437 227 I N 0.599 120.890 120.570 -0.465 0.000 2.208 227 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 227 I C 2.668 178.666 176.117 -0.198 0.000 1.097 227 I CA 1.302 62.415 61.300 -0.312 0.000 1.363 227 I CB -0.434 37.398 38.000 -0.281 0.000 1.051 227 I HN 0.198 nan 8.210 nan 0.000 0.413 228 A N -0.711 121.992 122.820 -0.195 0.000 2.225 228 A HA -0.175 4.145 4.320 -0.001 0.000 0.215 228 A C 1.056 178.587 177.584 -0.089 0.000 1.164 228 A CA 0.892 52.857 52.037 -0.120 0.000 0.710 228 A CB -0.503 18.430 19.000 -0.113 0.000 0.780 228 A HN 0.365 nan 8.150 nan 0.000 0.473 229 D N -0.197 120.126 120.400 -0.128 0.000 2.373 229 D HA 0.242 4.881 4.640 -0.001 0.000 0.227 229 D C 0.328 176.621 176.300 -0.012 0.000 1.091 229 D CA -0.364 53.613 54.000 -0.039 0.000 0.840 229 D CB 0.814 41.594 40.800 -0.033 0.000 1.060 229 D HN -0.097 nan 8.370 nan 0.000 0.502 230 K N 2.987 123.398 120.400 0.017 0.000 2.418 230 K HA 0.053 4.373 4.320 -0.001 0.000 0.195 230 K C 1.612 178.242 176.600 0.049 0.000 1.035 230 K CA 0.208 56.515 56.287 0.033 0.000 1.003 230 K CB 0.121 32.641 32.500 0.032 0.000 0.793 230 K HN 0.439 nan 8.250 nan 0.000 0.494 231 R N 0.402 120.932 120.500 0.050 0.000 2.189 231 R HA 0.085 4.424 4.340 -0.001 0.000 0.223 231 R C 0.603 176.952 176.300 0.081 0.000 1.092 231 R CA 0.451 56.589 56.100 0.063 0.000 0.989 231 R CB -0.228 30.108 30.300 0.060 0.000 0.876 231 R HN 0.103 nan 8.270 nan 0.000 0.457 232 I N 1.685 122.303 120.570 0.081 0.000 2.337 232 I HA 0.004 4.173 4.170 -0.001 0.000 0.291 232 I C 0.981 177.194 176.117 0.159 0.000 1.046 232 I CA 0.120 61.489 61.300 0.114 0.000 1.324 232 I CB 1.375 39.427 38.000 0.086 0.000 1.409 232 I HN 0.032 nan 8.210 nan 0.000 0.494 233 K N 3.498 123.989 120.400 0.151 0.000 2.128 233 K HA 0.066 4.385 4.320 -0.001 0.000 0.202 233 K C 0.431 177.148 176.600 0.195 0.000 1.050 233 K CA 0.663 57.035 56.287 0.143 0.000 0.966 233 K CB 0.209 32.750 32.500 0.069 0.000 0.759 233 K HN 0.763 nan 8.250 nan 0.000 0.454 234 S N -0.251 115.568 115.700 0.199 0.000 2.607 234 S HA 0.690 5.160 4.470 -0.001 0.000 0.273 234 S C -0.980 173.785 174.600 0.275 0.000 1.148 234 S CA -1.133 57.176 58.200 0.183 0.000 0.833 234 S CB 1.446 64.675 63.200 0.049 0.000 1.130 234 S HN 0.215 nan 8.310 nan 0.000 0.470 235 F N -1.823 118.211 119.950 0.139 0.000 2.741 235 F HA 0.841 5.367 4.527 -0.001 0.000 0.311 235 F C -2.262 173.598 175.800 0.099 0.000 1.149 235 F CA -1.205 56.845 58.000 0.083 0.000 0.930 235 F CB 0.812 39.831 39.000 0.032 0.000 1.312 235 F HN 0.523 nan 8.300 nan 0.000 0.450 236 V N 2.041 122.177 119.914 0.370 0.000 2.638 236 V HA 0.697 4.816 4.120 -0.001 0.000 0.306 236 V C -1.054 175.249 176.094 0.348 0.000 1.052 236 V CA -0.849 61.631 62.300 0.300 0.000 0.885 236 V CB 1.750 33.665 31.823 0.153 0.000 0.999 236 V HN 0.808 nan 8.190 nan 0.000 0.424 237 V N 3.965 124.089 119.914 0.350 0.000 2.409 237 V HA 0.534 4.653 4.120 -0.001 0.000 0.291 237 V C -0.245 175.948 176.094 0.165 0.000 1.020 237 V CA -0.590 61.832 62.300 0.204 0.000 0.848 237 V CB 1.651 33.563 31.823 0.149 0.000 0.990 237 V HN 0.948 nan 8.190 nan 0.000 0.430 238 E N 1.928 122.199 120.200 0.118 0.000 2.207 238 E HA 0.685 5.034 4.350 -0.001 0.000 0.270 238 E C -0.827 175.804 176.600 0.053 0.000 0.927 238 E CA -0.513 55.924 56.400 0.061 0.000 0.799 238 E CB 2.260 32.047 29.700 0.146 0.000 1.172 238 E HN 0.593 nan 8.360 nan 0.000 0.404 239 S N 1.452 117.139 115.700 -0.022 0.000 2.557 239 S HA 0.234 4.703 4.470 -0.001 0.000 0.291 239 S C -1.318 173.329 174.600 0.078 0.000 1.116 239 S CA -0.686 57.544 58.200 0.051 0.000 0.992 239 S CB 1.129 64.350 63.200 0.035 0.000 1.028 239 S HN 0.514 nan 8.310 nan 0.000 0.484 240 E N 3.712 123.983 120.200 0.118 0.000 2.145 240 E HA 0.343 4.692 4.350 -0.001 0.000 0.270 240 E C -0.965 175.469 176.600 -0.277 0.000 0.906 240 E CA -0.486 55.893 56.400 -0.036 0.000 0.761 240 E CB 0.690 30.313 29.700 -0.128 0.000 1.116 240 E HN 0.730 nan 8.360 nan 0.000 0.408 241 N N 4.459 123.009 118.700 -0.251 0.000 2.424 241 N HA 0.216 4.955 4.740 -0.001 0.000 0.271 241 N C -1.108 174.228 175.510 -0.288 0.000 0.985 241 N CA -0.550 52.401 53.050 -0.165 0.000 0.921 241 N CB 0.872 39.366 38.487 0.012 0.000 1.149 241 N HN 0.350 nan 8.380 nan 0.000 0.492 242 F N 1.883 121.835 119.950 0.003 0.000 2.661 242 F HA 0.071 4.597 4.527 -0.001 0.000 0.356 242 F C 0.759 176.558 175.800 -0.001 0.000 1.244 242 F CA -0.401 57.587 58.000 -0.020 0.000 1.290 242 F CB -0.309 38.646 39.000 -0.074 0.000 1.677 242 F HN 0.246 nan 8.300 nan 0.000 0.649 243 E N 0.586 120.824 120.200 0.064 0.000 2.820 243 E HA -0.134 4.215 4.350 -0.001 0.000 0.251 243 E C 1.379 177.959 176.600 -0.033 0.000 0.944 243 E CA 0.424 56.847 56.400 0.039 0.000 0.955 243 E CB 0.478 30.195 29.700 0.027 0.000 0.904 243 E HN 0.549 nan 8.360 nan 0.000 0.513 244 S N 2.265 117.950 115.700 -0.025 0.000 2.515 244 S HA -0.110 4.359 4.470 -0.001 0.000 0.231 244 S C 1.639 176.136 174.600 -0.171 0.000 0.987 244 S CA 0.673 58.848 58.200 -0.042 0.000 0.936 244 S CB -0.408 62.816 63.200 0.039 0.000 0.766 244 S HN 0.646 nan 8.310 nan 0.000 0.528 245 I N -2.230 118.094 120.570 -0.409 0.000 3.968 245 I HA 0.462 4.631 4.170 -0.001 0.000 0.328 245 I C 0.383 176.206 176.117 -0.490 0.000 1.290 245 I CA -0.556 60.451 61.300 -0.488 0.000 1.163 245 I CB -0.202 37.374 38.000 -0.708 0.000 1.024 245 I HN 0.118 nan 8.210 nan 0.000 0.413 246 H N 0.027 118.973 119.070 -0.207 0.000 2.754 246 H HA 0.401 4.956 4.556 -0.001 0.000 0.352 246 H C -0.388 174.848 175.328 -0.154 0.000 1.213 246 H CA -0.812 55.099 56.048 -0.229 0.000 1.244 246 H CB 1.017 30.435 29.762 -0.572 0.000 1.843 246 H HN -0.101 nan 8.280 nan 0.000 0.587 247 N N -0.091 118.658 118.700 0.082 0.000 2.321 247 N HA 0.054 4.793 4.740 -0.001 0.000 0.242 247 N C -1.268 174.323 175.510 0.135 0.000 1.141 247 N CA -0.172 52.932 53.050 0.090 0.000 0.864 247 N CB -0.117 38.429 38.487 0.099 0.000 1.100 247 N HN 0.599 nan 8.380 nan 0.000 0.510 248 H N -4.184 114.944 119.070 0.098 0.000 2.931 248 H HA 0.718 5.273 4.556 -0.001 0.000 0.331 248 H C -0.884 174.471 175.328 0.044 0.000 1.273 248 H CA -1.009 55.067 56.048 0.046 0.000 1.171 248 H CB 0.686 30.439 29.762 -0.015 0.000 1.898 248 H HN -0.243 nan 8.280 nan 0.000 0.562 249 S N -0.382 115.373 115.700 0.091 0.000 2.537 249 S HA 0.709 5.178 4.470 -0.001 0.000 0.301 249 S C -0.333 174.310 174.600 0.072 0.000 1.092 249 S CA -0.393 57.772 58.200 -0.059 0.000 1.048 249 S CB 1.401 64.442 63.200 -0.264 0.000 1.053 249 S HN 0.892 nan 8.310 nan 0.000 0.501 250 A N 2.002 124.852 122.820 0.050 0.000 2.354 250 A HA 0.676 4.995 4.320 -0.001 0.000 0.269 250 A C -1.061 176.603 177.584 0.134 0.000 1.109 250 A CA -0.145 51.961 52.037 0.115 0.000 0.800 250 A CB 0.119 19.194 19.000 0.124 0.000 1.045 250 A HN 0.792 nan 8.150 nan 0.000 0.489 251 Y N 0.456 120.760 120.300 0.006 0.000 2.513 251 Y HA 0.582 5.132 4.550 -0.001 0.000 0.340 251 Y C -0.454 175.478 175.900 0.052 0.000 1.055 251 Y CA -0.178 57.928 58.100 0.011 0.000 1.020 251 Y CB 1.596 40.060 38.460 0.007 0.000 1.301 251 Y HN 1.147 nan 8.280 nan 0.000 0.453 252 A N 4.373 126.810 122.820 -0.638 0.000 2.606 252 A HA 0.793 5.112 4.320 -0.001 0.000 0.293 252 A C -2.349 174.937 177.584 -0.496 0.000 1.082 252 A CA -0.463 51.292 52.037 -0.469 0.000 0.685 252 A CB 1.407 20.287 19.000 -0.199 0.000 1.284 252 A HN 1.263 nan 8.150 nan 0.000 0.408 253 Y N -1.041 119.022 120.300 -0.395 0.000 2.571 253 Y HA 0.842 5.391 4.550 -0.001 0.000 0.341 253 Y C -1.623 174.229 175.900 -0.080 0.000 1.076 253 Y CA -1.288 56.685 58.100 -0.211 0.000 1.029 253 Y CB 1.187 39.545 38.460 -0.171 0.000 1.308 253 Y HN 0.567 nan 8.280 nan 0.000 0.461 254 I N 3.167 123.746 120.570 0.015 0.000 2.465 254 I HA 0.765 4.934 4.170 -0.001 0.000 0.291 254 I C -0.626 175.574 176.117 0.138 0.000 1.014 254 I CA -1.110 60.174 61.300 -0.026 0.000 1.093 254 I CB 2.015 40.054 38.000 0.066 0.000 1.267 254 I HN 0.924 nan 8.210 nan 0.000 0.431 255 A N 6.174 129.023 122.820 0.048 0.000 2.337 255 A HA 0.741 5.060 4.320 -0.001 0.000 0.329 255 A C -1.664 175.806 177.584 -0.190 0.000 1.146 255 A CA -0.388 51.645 52.037 -0.006 0.000 0.800 255 A CB 1.079 20.146 19.000 0.112 0.000 1.220 255 A HN 0.692 nan 8.150 nan 0.000 0.472 256 Y N 2.753 122.679 120.300 -0.623 0.000 2.470 256 Y HA 0.584 5.133 4.550 -0.001 0.000 0.341 256 Y C -2.789 172.831 175.900 -0.468 0.000 1.021 256 Y CA -1.960 55.744 58.100 -0.659 0.000 1.025 256 Y CB 2.341 40.094 38.460 -1.180 0.000 1.266 256 Y HN 0.565 nan 8.280 nan 0.000 0.448 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.520 63.100 -0.967 0.000 0.800 257 P CB 0.000 31.271 31.700 -0.715 0.000 0.726