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 3hl0_1_A DATA FIRST_RESID 2 DATA SEQUENCE QPFVYXAAPA RIVFSAGSSA DVAEEIRRLG LSRALVLSTP QQKGDAEALA DATA SEQUENCE SRLGRLAAGV FSEAAXHTPV EVTKTAVEAY RAAGADCVVS LGGGSTTGLG DATA SEQUENCE KAIALRTDAA QIVIPTTYAG SEVTPILGQT ENGVKTTXRG PEILPEVVIY DATA SEQUENCE DAELTLGLPV AISXTSGLNA XAHAAEALYA RDRNPIASXX AVEGLRAXIE DATA SEQUENCE ALPVVRQAPH DIGARETALY GAWLCGTVLG AVGXSLHHKL CHTLGGSLDL DATA SEQUENCE PHAETHAVLL PHTIAYVEEA APNLLAPLAA LVGGRAGAGL FDFAARLGAP DATA SEQUENCE SSLAALGVGA DDLDPXAELA TANPYWCPRP IEKTAIRDLL QRAFEGARPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.099 176.000 0.165 0.000 1.003 2 Q CA 0.000 55.869 55.803 0.110 0.000 1.022 2 Q CB 0.000 28.798 28.738 0.101 0.000 1.108 3 P HA 0.688 nan 4.420 nan 0.000 0.266 3 P C -0.623 176.776 177.300 0.165 0.000 1.195 3 P CA 0.003 63.134 63.100 0.052 0.000 0.768 3 P CB -0.124 31.576 31.700 -0.000 0.000 0.838 4 F N -0.546 119.406 119.950 0.004 0.000 2.685 4 F HA 0.762 5.289 4.527 -0.000 0.000 0.315 4 F C -1.629 174.185 175.800 0.023 0.000 1.126 4 F CA -1.301 56.706 58.000 0.012 0.000 0.950 4 F CB 0.892 39.905 39.000 0.021 0.000 1.360 4 F HN 0.050 nan 8.300 nan 0.000 0.469 5 V N 1.856 121.943 119.914 0.287 0.000 2.656 5 V HA 0.495 4.615 4.120 -0.000 0.000 0.307 5 V C -1.361 174.973 176.094 0.401 0.000 1.051 5 V CA -0.680 61.739 62.300 0.199 0.000 0.893 5 V CB 1.640 33.506 31.823 0.071 0.000 0.999 5 V HN 0.930 nan 8.190 nan 0.000 0.426 9 A N 3.727 126.490 122.820 -0.096 0.000 2.388 9 A HA 0.768 5.088 4.320 -0.000 0.000 0.257 9 A C -1.748 175.843 177.584 0.011 0.000 1.095 9 A CA -1.086 50.928 52.037 -0.038 0.000 0.791 9 A CB -0.536 18.450 19.000 -0.022 0.000 1.029 9 A HN 0.730 nan 8.150 nan 0.000 0.489 10 P HA 0.421 nan 4.420 nan 0.000 0.266 10 P C -0.575 176.760 177.300 0.058 0.000 1.195 10 P CA 0.242 63.364 63.100 0.035 0.000 0.768 10 P CB 0.880 32.594 31.700 0.023 0.000 0.838 11 A N 2.526 125.393 122.820 0.078 0.000 2.566 11 A HA 0.648 4.968 4.320 -0.000 0.000 0.297 11 A C -0.883 176.758 177.584 0.095 0.000 1.059 11 A CA -0.798 51.303 52.037 0.106 0.000 0.691 11 A CB 1.544 20.649 19.000 0.175 0.000 1.282 11 A HN 0.586 nan 8.150 nan 0.000 0.401 12 R N 2.704 123.248 120.500 0.074 0.000 2.468 12 R HA 0.573 4.913 4.340 -0.000 0.000 0.302 12 R C -1.590 174.731 176.300 0.034 0.000 1.041 12 R CA -0.498 55.634 56.100 0.054 0.000 0.899 12 R CB 0.623 30.941 30.300 0.030 0.000 1.167 12 R HN 0.566 nan 8.270 nan 0.000 0.483 13 I N 5.646 126.239 120.570 0.038 0.000 2.355 13 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 13 I C -0.281 175.821 176.117 -0.026 0.000 0.999 13 I CA -0.939 60.346 61.300 -0.025 0.000 1.163 13 I CB 1.604 39.545 38.000 -0.098 0.000 1.316 13 I HN 0.312 nan 8.210 nan 0.000 0.454 14 V N 7.455 127.355 119.914 -0.023 0.000 2.370 14 V HA 0.388 4.508 4.120 -0.000 0.000 0.283 14 V C -0.608 175.527 176.094 0.068 0.000 1.023 14 V CA -0.557 61.751 62.300 0.012 0.000 0.857 14 V CB 1.693 33.505 31.823 -0.019 0.000 0.985 14 V HN 0.522 nan 8.190 nan 0.000 0.443 15 F N 5.130 125.050 119.950 -0.049 0.000 2.496 15 F HA 0.726 5.253 4.527 0.000 0.000 0.341 15 F C -0.069 175.723 175.800 -0.013 0.000 1.134 15 F CA 0.052 58.040 58.000 -0.020 0.000 0.968 15 F CB 1.536 40.463 39.000 -0.121 0.000 1.205 15 F HN 0.583 nan 8.300 nan 0.000 0.436 16 S N 3.990 119.686 115.700 -0.008 0.000 2.606 16 S HA 0.640 5.110 4.470 -0.000 0.000 0.290 16 S C -0.992 173.582 174.600 -0.043 0.000 1.103 16 S CA -0.845 57.393 58.200 0.063 0.000 0.870 16 S CB 0.548 63.793 63.200 0.075 0.000 1.077 16 S HN 1.160 nan 8.310 nan 0.000 0.448 17 A N 1.313 124.131 122.820 -0.002 0.000 2.566 17 A HA 0.540 4.860 4.320 -0.000 0.000 0.245 17 A C 1.662 179.239 177.584 -0.013 0.000 1.056 17 A CA 0.779 52.808 52.037 -0.014 0.000 0.757 17 A CB -1.386 17.625 19.000 0.017 0.000 0.979 17 A HN 2.772 nan 8.150 nan 0.000 0.508 18 G N 1.616 110.401 108.800 -0.024 0.000 2.176 18 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 18 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 18 G C 1.269 176.154 174.900 -0.025 0.000 0.979 18 G CA 1.050 46.139 45.100 -0.019 0.000 0.641 18 G HN 2.089 nan 8.290 nan 0.000 0.530 19 S N 0.670 116.347 115.700 -0.038 0.000 2.469 19 S HA -0.044 4.426 4.470 -0.000 0.000 0.238 19 S C 2.415 176.989 174.600 -0.043 0.000 0.998 19 S CA 1.862 60.039 58.200 -0.039 0.000 0.957 19 S CB -0.479 62.689 63.200 -0.053 0.000 0.764 19 S HN 1.648 nan 8.310 nan 0.000 0.514 20 S N 1.647 117.319 115.700 -0.046 0.000 2.515 20 S HA 0.285 4.755 4.470 -0.000 0.000 0.231 20 S C 1.847 176.429 174.600 -0.029 0.000 0.987 20 S CA 0.414 58.588 58.200 -0.043 0.000 0.936 20 S CB -0.575 62.598 63.200 -0.044 0.000 0.766 20 S HN 0.743 nan 8.310 nan 0.000 0.528 21 A N 1.887 124.693 122.820 -0.023 0.000 2.121 21 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 21 A C 1.334 178.909 177.584 -0.015 0.000 1.154 21 A CA 1.144 53.171 52.037 -0.016 0.000 0.679 21 A CB -0.250 18.743 19.000 -0.012 0.000 0.795 21 A HN 0.491 nan 8.150 nan 0.000 0.458 22 D N -0.494 119.895 120.400 -0.018 0.000 2.463 22 D HA 0.196 4.836 4.640 -0.000 0.000 0.224 22 D C 1.342 177.632 176.300 -0.018 0.000 1.174 22 D CA -0.017 53.975 54.000 -0.015 0.000 0.829 22 D CB 0.561 41.353 40.800 -0.012 0.000 0.993 22 D HN 0.171 nan 8.370 nan 0.000 0.497 23 V N 1.382 121.283 119.914 -0.021 0.000 2.343 23 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 23 V C 2.684 178.769 176.094 -0.015 0.000 1.051 23 V CA 2.001 64.287 62.300 -0.022 0.000 1.036 23 V CB -0.530 31.280 31.823 -0.023 0.000 0.654 23 V HN 0.269 nan 8.190 nan 0.000 0.451 24 A N 0.268 123.081 122.820 -0.012 0.000 1.903 24 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 24 A C 2.098 179.677 177.584 -0.008 0.000 1.191 24 A CA 2.363 54.395 52.037 -0.009 0.000 0.638 24 A CB -0.584 18.411 19.000 -0.008 0.000 0.823 24 A HN 0.598 nan 8.150 nan 0.000 0.451 25 E N -0.045 120.150 120.200 -0.008 0.000 2.153 25 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 25 E C 1.985 178.582 176.600 -0.005 0.000 0.988 25 E CA 1.209 57.605 56.400 -0.005 0.000 0.811 25 E CB -0.105 29.593 29.700 -0.004 0.000 0.746 25 E HN 0.598 nan 8.360 nan 0.000 0.466 26 E N 0.277 120.472 120.200 -0.009 0.000 2.107 26 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 26 E C 2.188 178.784 176.600 -0.006 0.000 0.982 26 E CA 0.598 56.993 56.400 -0.009 0.000 0.809 26 E CB -0.122 29.567 29.700 -0.017 0.000 0.756 26 E HN 0.366 nan 8.360 nan 0.000 0.459 27 I N 0.880 121.447 120.570 -0.006 0.000 2.179 27 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 27 I C 2.596 178.712 176.117 -0.002 0.000 1.088 27 I CA 1.180 62.478 61.300 -0.003 0.000 1.357 27 I CB -0.220 37.778 38.000 -0.004 0.000 1.051 27 I HN 0.000 nan 8.210 nan 0.000 0.409 28 R N 0.180 120.678 120.500 -0.003 0.000 2.096 28 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 28 R C 2.428 178.729 176.300 0.000 0.000 1.127 28 R CA 1.131 57.230 56.100 -0.002 0.000 0.968 28 R CB -0.372 29.926 30.300 -0.002 0.000 0.861 28 R HN 0.315 nan 8.270 nan 0.000 0.440 29 R N 1.074 121.575 120.500 0.001 0.000 2.120 29 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 29 R C 1.794 178.096 176.300 0.005 0.000 1.123 29 R CA 1.034 57.136 56.100 0.003 0.000 0.975 29 R CB -0.105 30.197 30.300 0.003 0.000 0.866 29 R HN 0.184 nan 8.270 nan 0.000 0.446 30 L N -0.166 121.059 121.223 0.004 0.000 2.610 30 L HA 0.135 4.475 4.340 -0.000 0.000 0.232 30 L C 1.158 178.032 176.870 0.007 0.000 1.149 30 L CA 0.593 55.437 54.840 0.007 0.000 0.872 30 L CB 0.045 42.109 42.059 0.008 0.000 0.992 30 L HN 0.529 nan 8.230 nan 0.000 0.447 31 G N 0.432 109.234 108.800 0.004 0.000 2.179 31 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 31 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 31 G C 0.093 174.995 174.900 0.002 0.000 1.010 31 G CA 0.218 45.319 45.100 0.003 0.000 0.736 31 G HN 0.271 nan 8.290 nan 0.000 0.513 32 L N -0.785 120.440 121.223 0.002 0.000 2.298 32 L HA 0.812 5.152 4.340 -0.000 0.000 0.268 32 L C 1.325 178.191 176.870 -0.006 0.000 1.010 32 L CA -0.183 54.657 54.840 0.000 0.000 0.812 32 L CB 2.000 44.064 42.059 0.008 0.000 1.331 32 L HN 0.436 nan 8.230 nan 0.000 0.450 33 S N -1.333 114.360 115.700 -0.013 0.000 2.760 33 S HA 0.276 4.746 4.470 -0.000 0.000 0.263 33 S C 0.092 174.677 174.600 -0.026 0.000 1.007 33 S CA -0.575 57.615 58.200 -0.017 0.000 1.358 33 S CB 0.480 63.670 63.200 -0.017 0.000 1.228 33 S HN 0.552 nan 8.310 nan 0.000 0.684 34 R N 2.036 122.515 120.500 -0.035 0.000 2.721 34 R HA 0.619 4.959 4.340 -0.000 0.000 0.272 34 R C -0.840 175.424 176.300 -0.059 0.000 1.721 34 R CA 0.064 56.130 56.100 -0.056 0.000 1.325 34 R CB 0.906 31.154 30.300 -0.086 0.000 1.271 34 R HN 0.395 nan 8.270 nan 0.000 0.556 35 A N 2.593 125.397 122.820 -0.028 0.000 2.331 35 A HA 0.471 4.791 4.320 -0.000 0.000 0.283 35 A C -0.272 177.314 177.584 0.003 0.000 1.142 35 A CA -0.526 51.510 52.037 -0.001 0.000 0.812 35 A CB 0.598 19.605 19.000 0.010 0.000 1.074 35 A HN 0.522 nan 8.150 nan 0.000 0.497 36 L N 4.257 125.505 121.223 0.041 0.000 2.257 36 L HA 0.485 4.825 4.340 -0.000 0.000 0.290 36 L C -0.440 176.482 176.870 0.086 0.000 1.044 36 L CA -0.010 54.872 54.840 0.071 0.000 0.810 36 L CB 1.094 43.229 42.059 0.128 0.000 1.193 36 L HN 0.423 nan 8.230 nan 0.000 0.425 37 V N 6.640 126.597 119.914 0.072 0.000 2.530 37 V HA 0.318 4.438 4.120 -0.000 0.000 0.282 37 V C 0.333 176.485 176.094 0.096 0.000 1.048 37 V CA -0.379 61.959 62.300 0.063 0.000 0.997 37 V CB 1.075 32.921 31.823 0.037 0.000 0.987 37 V HN 0.604 nan 8.190 nan 0.000 0.477 38 L N 4.957 126.232 121.223 0.088 0.000 2.346 38 L HA 0.858 5.198 4.340 -0.000 0.000 0.274 38 L C 0.039 176.953 176.870 0.073 0.000 1.007 38 L CA -0.133 54.782 54.840 0.124 0.000 0.818 38 L CB 2.084 44.210 42.059 0.113 0.000 1.284 38 L HN 0.861 nan 8.230 nan 0.000 0.424 39 S N -0.577 115.165 115.700 0.070 0.000 2.643 39 S HA 0.572 5.042 4.470 -0.000 0.000 0.270 39 S C -0.492 174.110 174.600 0.004 0.000 1.166 39 S CA -0.590 57.623 58.200 0.021 0.000 0.815 39 S CB 1.637 64.835 63.200 -0.005 0.000 1.139 39 S HN 0.677 nan 8.310 nan 0.000 0.472 40 T N -1.467 113.078 114.554 -0.015 0.000 2.788 40 T HA 0.524 4.874 4.350 -0.000 0.000 0.280 40 T C -2.054 172.614 174.700 -0.054 0.000 0.984 40 T CA -1.377 60.703 62.100 -0.034 0.000 0.972 40 T CB -0.031 68.818 68.868 -0.032 0.000 1.039 40 T HN 0.353 nan 8.240 nan 0.000 0.530 41 P HA -0.030 nan 4.420 nan 0.000 0.220 41 P C 1.319 178.591 177.300 -0.045 0.000 1.148 41 P CA 0.902 63.964 63.100 -0.063 0.000 0.803 41 P CB -0.033 31.631 31.700 -0.060 0.000 0.782 42 Q N -1.091 118.687 119.800 -0.038 0.000 2.436 42 Q HA -0.029 4.311 4.340 -0.000 0.000 0.209 42 Q C 1.269 177.252 176.000 -0.029 0.000 0.965 42 Q CA 1.031 56.815 55.803 -0.031 0.000 0.910 42 Q CB -0.275 28.446 28.738 -0.028 0.000 0.980 42 Q HN 0.404 nan 8.270 nan 0.000 0.491 43 Q N -1.065 118.716 119.800 -0.031 0.000 2.110 43 Q HA 0.151 4.491 4.340 -0.000 0.000 0.232 43 Q C 0.863 176.847 176.000 -0.027 0.000 0.810 43 Q CA -0.171 55.616 55.803 -0.027 0.000 1.083 43 Q CB 0.574 29.297 28.738 -0.025 0.000 1.193 43 Q HN 0.146 nan 8.270 nan 0.000 0.471 44 K N 0.692 121.071 120.400 -0.034 0.000 2.097 44 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 44 K C 1.725 178.308 176.600 -0.028 0.000 1.049 44 K CA 1.628 57.892 56.287 -0.038 0.000 0.933 44 K CB -0.128 32.342 32.500 -0.050 0.000 0.717 44 K HN 0.318 nan 8.250 nan 0.000 0.442 45 G N 1.178 109.963 108.800 -0.025 0.000 2.446 45 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 45 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 45 G C 1.019 175.909 174.900 -0.017 0.000 1.168 45 G CA 1.170 46.259 45.100 -0.020 0.000 0.771 45 G HN 0.359 nan 8.290 nan 0.000 0.551 46 D N 0.959 121.349 120.400 -0.017 0.000 2.144 46 D HA -0.004 4.636 4.640 -0.000 0.000 0.200 46 D C 2.798 179.090 176.300 -0.013 0.000 0.978 46 D CA 1.165 55.156 54.000 -0.015 0.000 0.833 46 D CB -0.467 40.323 40.800 -0.017 0.000 0.961 46 D HN 0.313 nan 8.370 nan 0.000 0.470 47 A N 0.976 123.789 122.820 -0.012 0.000 1.902 47 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 47 A C 2.077 179.659 177.584 -0.004 0.000 1.181 47 A CA 1.442 53.475 52.037 -0.006 0.000 0.623 47 A CB -0.503 18.495 19.000 -0.002 0.000 0.818 47 A HN 0.188 nan 8.150 nan 0.000 0.443 48 E N -0.297 119.897 120.200 -0.009 0.000 2.106 48 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 48 E C 2.284 178.880 176.600 -0.008 0.000 0.984 48 E CA 0.880 57.276 56.400 -0.008 0.000 0.806 48 E CB -0.256 29.436 29.700 -0.013 0.000 0.750 48 E HN 0.620 nan 8.360 nan 0.000 0.458 49 A N 1.143 123.958 122.820 -0.009 0.000 1.898 49 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 49 A C 2.153 179.732 177.584 -0.008 0.000 1.181 49 A CA 0.944 52.976 52.037 -0.009 0.000 0.620 49 A CB -0.513 18.482 19.000 -0.010 0.000 0.819 49 A HN 0.234 nan 8.150 nan 0.000 0.442 50 L N -0.009 121.209 121.223 -0.008 0.000 2.017 50 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 50 L C 2.647 179.514 176.870 -0.006 0.000 1.073 50 L CA 2.346 57.181 54.840 -0.008 0.000 0.745 50 L CB -0.918 41.136 42.059 -0.010 0.000 0.894 50 L HN 0.340 nan 8.230 nan 0.000 0.432 51 A N -1.486 121.332 122.820 -0.002 0.000 1.908 51 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 51 A C 2.535 180.117 177.584 -0.003 0.000 1.181 51 A CA 2.117 54.154 52.037 -0.000 0.000 0.627 51 A CB -1.270 17.732 19.000 0.004 0.000 0.818 51 A HN 0.563 nan 8.150 nan 0.000 0.445 52 S N -0.702 114.995 115.700 -0.004 0.000 2.359 52 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 52 S C 2.168 176.764 174.600 -0.006 0.000 1.035 52 S CA 1.599 59.796 58.200 -0.005 0.000 1.018 52 S CB -0.323 62.873 63.200 -0.006 0.000 0.876 52 S HN 0.637 nan 8.310 nan 0.000 0.448 53 R N 0.222 120.718 120.500 -0.007 0.000 2.148 53 R HA 0.099 4.439 4.340 -0.000 0.000 0.227 53 R C 2.194 178.490 176.300 -0.007 0.000 1.103 53 R CA 1.003 57.099 56.100 -0.007 0.000 0.983 53 R CB -0.364 29.932 30.300 -0.008 0.000 0.874 53 R HN 0.415 nan 8.270 nan 0.000 0.451 54 L N 0.017 121.236 121.223 -0.007 0.000 2.362 54 L HA -0.046 4.294 4.340 -0.000 0.000 0.219 54 L C 1.614 178.480 176.870 -0.008 0.000 1.134 54 L CA 0.724 55.559 54.840 -0.007 0.000 0.807 54 L CB -0.770 41.285 42.059 -0.007 0.000 0.927 54 L HN 0.423 nan 8.230 nan 0.000 0.447 55 G N 0.209 109.005 108.800 -0.007 0.000 2.629 55 G HA2 -0.522 3.438 3.960 -0.000 0.000 0.313 55 G HA3 -0.522 3.438 3.960 -0.000 0.000 0.313 55 G C 1.047 175.942 174.900 -0.009 0.000 1.217 55 G CA 1.143 46.239 45.100 -0.008 0.000 0.994 55 G HN 0.316 nan 8.290 nan 0.000 0.549 56 R N -0.246 120.248 120.500 -0.010 0.000 2.280 56 R HA 0.530 4.870 4.340 -0.000 0.000 0.207 56 R C 2.649 178.940 176.300 -0.015 0.000 1.043 56 R CA 1.997 58.089 56.100 -0.013 0.000 1.006 56 R CB -0.768 29.525 30.300 -0.012 0.000 0.885 56 R HN 0.733 nan 8.270 nan 0.000 0.467 57 L N 0.069 121.284 121.223 -0.013 0.000 2.478 57 L HA 0.234 4.574 4.340 -0.000 0.000 0.223 57 L C 1.191 178.052 176.870 -0.015 0.000 1.140 57 L CA 0.303 55.135 54.840 -0.014 0.000 0.842 57 L CB 0.008 42.060 42.059 -0.011 0.000 0.953 57 L HN 0.444 nan 8.230 nan 0.000 0.452 58 A N -0.380 122.433 122.820 -0.013 0.000 2.249 58 A HA 0.610 4.930 4.320 -0.000 0.000 0.314 58 A C 0.890 178.464 177.584 -0.016 0.000 1.290 58 A CA 0.007 52.038 52.037 -0.010 0.000 0.893 58 A CB 1.036 20.034 19.000 -0.003 0.000 1.165 58 A HN 0.204 nan 8.150 nan 0.000 0.530 59 A N 2.345 125.150 122.820 -0.025 0.000 2.072 59 A HA 0.539 4.859 4.320 -0.000 0.000 0.216 59 A C 1.150 178.722 177.584 -0.020 0.000 1.156 59 A CA 1.229 53.242 52.037 -0.039 0.000 0.701 59 A CB -0.143 18.809 19.000 -0.080 0.000 0.816 59 A HN 2.155 nan 8.150 nan 0.000 0.458 60 G N -2.702 106.099 108.800 0.002 0.000 2.316 60 G HA2 0.443 4.403 3.960 -0.000 0.000 0.296 60 G HA3 0.443 4.403 3.960 -0.000 0.000 0.296 60 G C -1.833 173.099 174.900 0.052 0.000 1.399 60 G CA -0.041 45.075 45.100 0.027 0.000 0.833 60 G HN 0.525 nan 8.290 nan 0.000 0.565 61 V N 0.418 120.374 119.914 0.071 0.000 2.525 61 V HA 0.642 4.762 4.120 -0.000 0.000 0.299 61 V C -1.330 174.846 176.094 0.137 0.000 1.034 61 V CA -0.543 61.807 62.300 0.082 0.000 0.863 61 V CB 1.601 33.444 31.823 0.033 0.000 0.999 61 V HN 0.806 nan 8.190 nan 0.000 0.423 62 F N 4.600 124.557 119.950 0.012 0.000 2.403 62 F HA 0.528 5.055 4.527 -0.000 0.000 0.355 62 F C 0.793 176.596 175.800 0.005 0.000 1.119 62 F CA -0.259 57.748 58.000 0.012 0.000 1.007 62 F CB 1.967 40.981 39.000 0.024 0.000 1.194 62 F HN 0.454 nan 8.300 nan 0.000 0.443 63 S N 2.236 117.702 115.700 -0.390 0.000 2.562 63 S HA 0.284 4.753 4.470 -0.000 0.000 0.246 63 S C 0.067 174.463 174.600 -0.339 0.000 1.056 63 S CA -0.421 57.633 58.200 -0.242 0.000 1.042 63 S CB -0.278 62.833 63.200 -0.148 0.000 0.822 63 S HN 0.772 nan 8.310 nan 0.000 0.465 64 E N 1.492 121.331 120.200 -0.602 0.000 2.685 64 E HA 0.399 4.749 4.350 -0.000 0.000 0.208 64 E C 0.252 176.819 176.600 -0.055 0.000 0.996 64 E CA -0.422 55.751 56.400 -0.378 0.000 1.054 64 E CB 0.883 30.257 29.700 -0.544 0.000 1.075 64 E HN 0.685 nan 8.360 nan 0.000 0.460 65 A N 1.325 124.170 122.820 0.041 0.000 2.540 65 A HA 0.464 4.784 4.320 -0.000 0.000 0.239 65 A C 0.318 177.920 177.584 0.031 0.000 1.061 65 A CA 0.422 52.521 52.037 0.103 0.000 0.758 65 A CB 0.284 19.332 19.000 0.079 0.000 0.991 65 A HN 0.307 nan 8.150 nan 0.000 0.502 69 T N 2.357 116.956 114.554 0.075 0.000 3.506 69 T HA -0.126 4.224 4.350 -0.000 0.000 0.407 69 T C -2.669 172.066 174.700 0.058 0.000 0.766 69 T CA 0.344 62.474 62.100 0.051 0.000 2.070 69 T CB -0.989 67.898 68.868 0.032 0.000 1.712 69 T HN 0.265 nan 8.240 nan 0.000 0.692 70 P HA 0.289 nan 4.420 nan 0.000 0.275 70 P C 1.496 178.818 177.300 0.037 0.000 1.227 70 P CA -0.417 62.717 63.100 0.058 0.000 0.781 70 P CB 0.874 32.614 31.700 0.066 0.000 0.906 71 V N 0.737 120.665 119.914 0.024 0.000 2.469 71 V HA -0.211 3.909 4.120 -0.000 0.000 0.251 71 V C 1.800 177.901 176.094 0.011 0.000 1.064 71 V CA 1.646 63.952 62.300 0.009 0.000 1.066 71 V CB -1.318 30.506 31.823 0.002 0.000 0.667 71 V HN 0.330 nan 8.190 nan 0.000 0.461 72 E N 0.770 120.984 120.200 0.024 0.000 2.106 72 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 72 E C 2.386 179.013 176.600 0.045 0.000 0.984 72 E CA 1.456 57.873 56.400 0.029 0.000 0.806 72 E CB -0.430 29.289 29.700 0.033 0.000 0.750 72 E HN 0.618 nan 8.360 nan 0.000 0.458 73 V N 1.255 121.208 119.914 0.064 0.000 2.358 73 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 73 V C 2.350 178.471 176.094 0.044 0.000 1.047 73 V CA 2.015 64.382 62.300 0.113 0.000 1.035 73 V CB -0.827 31.081 31.823 0.141 0.000 0.658 73 V HN 0.260 nan 8.190 nan 0.000 0.452 74 T N -0.267 114.284 114.554 -0.004 0.000 2.720 74 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 74 T C 1.937 176.573 174.700 -0.106 0.000 1.037 74 T CA 1.607 63.661 62.100 -0.076 0.000 1.144 74 T CB -0.235 68.599 68.868 -0.056 0.000 0.864 74 T HN 0.471 nan 8.240 nan 0.000 0.444 75 K N 0.504 120.871 120.400 -0.054 0.000 2.032 75 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 75 K C 2.582 179.147 176.600 -0.059 0.000 1.048 75 K CA 1.641 57.899 56.287 -0.049 0.000 0.927 75 K CB -0.435 32.054 32.500 -0.017 0.000 0.712 75 K HN 0.264 nan 8.250 nan 0.000 0.441 76 T N 0.973 115.507 114.554 -0.034 0.000 2.746 76 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 76 T C 1.966 176.549 174.700 -0.194 0.000 1.039 76 T CA 1.412 63.508 62.100 -0.006 0.000 1.142 76 T CB -0.224 68.731 68.868 0.145 0.000 0.866 76 T HN 0.350 nan 8.240 nan 0.000 0.444 77 A N 0.819 123.330 122.820 -0.516 0.000 1.930 77 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 77 A C 2.562 179.891 177.584 -0.425 0.000 1.175 77 A CA 1.067 52.489 52.037 -1.025 0.000 0.627 77 A CB -0.858 17.473 19.000 -1.115 0.000 0.815 77 A HN 0.357 nan 8.150 nan 0.000 0.443 78 V N 0.201 119.967 119.914 -0.246 0.000 2.343 78 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 78 V C 2.358 178.440 176.094 -0.019 0.000 1.051 78 V CA 2.251 64.482 62.300 -0.115 0.000 1.036 78 V CB -0.861 30.895 31.823 -0.112 0.000 0.654 78 V HN 0.642 nan 8.190 nan 0.000 0.451 79 E N 0.390 120.565 120.200 -0.041 0.000 2.118 79 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 79 E C 2.315 178.924 176.600 0.015 0.000 0.992 79 E CA 1.377 57.777 56.400 -0.000 0.000 0.804 79 E CB -0.347 29.356 29.700 0.005 0.000 0.741 79 E HN 0.618 nan 8.360 nan 0.000 0.458 80 A N 0.659 123.472 122.820 -0.012 0.000 1.898 80 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 80 A C 2.021 179.630 177.584 0.042 0.000 1.181 80 A CA 1.284 53.339 52.037 0.030 0.000 0.620 80 A CB -0.779 18.256 19.000 0.058 0.000 0.819 80 A HN 0.408 nan 8.150 nan 0.000 0.442 81 Y N 0.624 120.867 120.300 -0.096 0.000 2.128 81 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 81 Y C 2.557 178.431 175.900 -0.043 0.000 1.154 81 Y CA 2.268 60.327 58.100 -0.069 0.000 1.149 81 Y CB -0.204 38.200 38.460 -0.093 0.000 0.976 81 Y HN 0.255 nan 8.280 nan 0.000 0.505 82 R N -0.185 120.376 120.500 0.102 0.000 2.062 82 R HA -0.122 4.218 4.340 -0.000 0.000 0.231 82 R C 2.575 178.850 176.300 -0.042 0.000 1.136 82 R CA 1.220 57.334 56.100 0.023 0.000 0.948 82 R CB -0.790 29.549 30.300 0.065 0.000 0.845 82 R HN 0.421 nan 8.270 nan 0.000 0.430 83 A N 1.284 124.094 122.820 -0.016 0.000 1.940 83 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 83 A C 2.274 179.833 177.584 -0.042 0.000 1.176 83 A CA 1.750 53.776 52.037 -0.018 0.000 0.631 83 A CB -0.569 18.434 19.000 0.005 0.000 0.814 83 A HN 0.422 nan 8.150 nan 0.000 0.446 84 A N -1.580 121.201 122.820 -0.066 0.000 2.168 84 A HA 0.366 4.686 4.320 -0.000 0.000 0.215 84 A C 1.900 179.404 177.584 -0.133 0.000 1.152 84 A CA 1.289 53.275 52.037 -0.086 0.000 0.716 84 A CB -1.103 17.846 19.000 -0.085 0.000 0.794 84 A HN 1.938 nan 8.150 nan 0.000 0.465 85 G N -1.318 107.379 108.800 -0.172 0.000 2.249 85 G HA2 0.049 4.009 3.960 -0.000 0.000 0.273 85 G HA3 0.049 4.009 3.960 -0.000 0.000 0.273 85 G C 0.425 175.159 174.900 -0.278 0.000 1.036 85 G CA 0.543 45.530 45.100 -0.187 0.000 0.824 85 G HN 1.560 nan 8.290 nan 0.000 0.504 86 A N -0.147 122.378 122.820 -0.492 0.000 2.425 86 A HA 0.541 4.861 4.320 -0.000 0.000 0.242 86 A C 1.176 178.407 177.584 -0.589 0.000 1.077 86 A CA 0.838 52.525 52.037 -0.583 0.000 0.781 86 A CB 0.368 18.908 19.000 -0.767 0.000 1.020 86 A HN 0.882 nan 8.150 nan 0.000 0.494 87 D N -1.621 118.641 120.400 -0.230 0.000 2.500 87 D HA 0.235 4.875 4.640 -0.000 0.000 0.217 87 D C 0.110 176.491 176.300 0.136 0.000 1.159 87 D CA 0.494 54.484 54.000 -0.016 0.000 0.828 87 D CB -0.825 39.967 40.800 -0.014 0.000 1.039 87 D HN 0.792 nan 8.370 nan 0.000 0.512 88 C N -0.981 118.420 119.300 0.168 0.000 3.306 88 C HA 0.871 5.331 4.460 -0.000 0.000 0.335 88 C C -0.559 174.579 174.990 0.246 0.000 1.382 88 C CA -0.954 58.189 59.018 0.208 0.000 1.254 88 C CB 1.339 29.131 27.740 0.086 0.000 1.555 88 C HN 0.219 nan 8.230 nan 0.000 0.463 89 V N -0.704 119.302 119.914 0.153 0.000 2.715 89 V HA 0.915 5.035 4.120 -0.000 0.000 0.310 89 V C -0.659 175.465 176.094 0.050 0.000 1.054 89 V CA -0.506 61.858 62.300 0.108 0.000 0.928 89 V CB 1.357 33.215 31.823 0.059 0.000 1.007 89 V HN 0.958 nan 8.190 nan 0.000 0.437 90 V N 3.402 123.341 119.914 0.041 0.000 2.350 90 V HA 0.441 4.561 4.120 -0.000 0.000 0.285 90 V C 0.253 176.354 176.094 0.013 0.000 1.014 90 V CA -0.042 62.267 62.300 0.014 0.000 0.831 90 V CB 1.454 33.283 31.823 0.009 0.000 1.000 90 V HN 1.013 nan 8.190 nan 0.000 0.433 91 S N 6.036 121.734 115.700 -0.003 0.000 2.404 91 S HA 0.514 4.984 4.470 -0.000 0.000 0.309 91 S C -0.424 174.166 174.600 -0.016 0.000 1.076 91 S CA -0.301 57.898 58.200 -0.001 0.000 1.095 91 S CB 0.836 64.030 63.200 -0.010 0.000 0.972 91 S HN 0.555 nan 8.310 nan 0.000 0.484 92 L N 4.524 125.743 121.223 -0.007 0.000 2.283 92 L HA 0.815 5.155 4.340 -0.000 0.000 0.281 92 L C 0.265 177.125 176.870 -0.018 0.000 1.033 92 L CA 0.726 55.555 54.840 -0.019 0.000 0.848 92 L CB -0.037 42.013 42.059 -0.015 0.000 1.226 92 L HN 0.794 nan 8.230 nan 0.000 0.429 93 G N 2.275 111.060 108.800 -0.025 0.000 2.351 93 G HA2 0.387 4.347 3.960 -0.000 0.000 0.279 93 G HA3 0.387 4.347 3.960 -0.000 0.000 0.279 93 G C -0.578 174.307 174.900 -0.024 0.000 1.297 93 G CA -0.300 44.785 45.100 -0.024 0.000 0.886 93 G HN 0.827 nan 8.290 nan 0.000 0.493 94 G N -1.171 107.613 108.800 -0.026 0.000 2.543 94 G HA2 0.557 4.516 3.960 -0.000 0.000 0.267 94 G HA3 0.557 4.516 3.960 -0.000 0.000 0.267 94 G C 1.490 176.384 174.900 -0.011 0.000 1.406 94 G CA 0.586 45.675 45.100 -0.020 0.000 1.048 94 G HN 1.736 nan 8.290 nan 0.000 0.548 95 G N -0.410 108.385 108.800 -0.008 0.000 2.469 95 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 95 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 95 G C 1.983 176.861 174.900 -0.036 0.000 1.136 95 G CA 1.676 46.765 45.100 -0.018 0.000 0.759 95 G HN 0.508 nan 8.290 nan 0.000 0.562 96 S N 0.091 115.761 115.700 -0.050 0.000 2.402 96 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 96 S C 2.506 177.095 174.600 -0.018 0.000 1.021 96 S CA 1.618 59.789 58.200 -0.048 0.000 0.974 96 S CB -0.280 62.877 63.200 -0.071 0.000 0.800 96 S HN 0.464 nan 8.310 nan 0.000 0.484 97 T N 1.825 116.372 114.554 -0.011 0.000 2.851 97 T HA -0.045 4.305 4.350 -0.000 0.000 0.262 97 T C 2.076 176.778 174.700 0.003 0.000 1.043 97 T CA 1.470 63.573 62.100 0.006 0.000 1.140 97 T CB -0.631 68.239 68.868 0.004 0.000 0.872 97 T HN 0.393 nan 8.240 nan 0.000 0.446 98 T N 1.427 115.977 114.554 -0.006 0.000 2.720 98 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 98 T C 2.272 176.967 174.700 -0.010 0.000 1.037 98 T CA 1.369 63.464 62.100 -0.008 0.000 1.144 98 T CB -0.846 68.020 68.868 -0.002 0.000 0.864 98 T HN 0.517 nan 8.240 nan 0.000 0.444 99 G N 1.318 110.113 108.800 -0.009 0.000 2.422 99 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 99 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 99 G C 1.514 176.406 174.900 -0.013 0.000 1.146 99 G CA 0.747 45.842 45.100 -0.009 0.000 0.769 99 G HN 0.424 nan 8.290 nan 0.000 0.547 100 L N 1.593 122.813 121.223 -0.004 0.000 2.046 100 L HA 0.135 4.475 4.340 -0.000 0.000 0.208 100 L C 2.775 179.621 176.870 -0.040 0.000 1.077 100 L CA 2.407 57.242 54.840 -0.008 0.000 0.747 100 L CB -1.005 41.077 42.059 0.038 0.000 0.896 100 L HN 0.154 nan 8.230 nan 0.000 0.432 101 G N -0.906 107.876 108.800 -0.030 0.000 2.422 101 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 101 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 101 G C 1.694 176.552 174.900 -0.070 0.000 1.146 101 G CA 0.867 45.937 45.100 -0.050 0.000 0.769 101 G HN 0.422 nan 8.290 nan 0.000 0.547 102 K N 0.458 120.827 120.400 -0.051 0.000 2.057 102 K HA 0.094 4.414 4.320 -0.000 0.000 0.206 102 K C 2.920 179.479 176.600 -0.068 0.000 1.050 102 K CA 0.959 57.214 56.287 -0.052 0.000 0.935 102 K CB -0.180 32.300 32.500 -0.032 0.000 0.715 102 K HN 0.261 nan 8.250 nan 0.000 0.439 103 A N 1.164 123.945 122.820 -0.066 0.000 1.969 103 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 103 A C 2.065 179.580 177.584 -0.115 0.000 1.169 103 A CA 1.152 53.145 52.037 -0.074 0.000 0.635 103 A CB -0.493 18.473 19.000 -0.056 0.000 0.810 103 A HN 0.163 nan 8.150 nan 0.000 0.445 104 I N -0.331 120.147 120.570 -0.153 0.000 2.202 104 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 104 I C 2.965 178.920 176.117 -0.271 0.000 1.091 104 I CA 0.962 62.115 61.300 -0.245 0.000 1.368 104 I CB -0.330 37.489 38.000 -0.302 0.000 1.058 104 I HN 0.336 nan 8.210 nan 0.000 0.410 105 A N 0.785 123.480 122.820 -0.208 0.000 1.908 105 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 105 A C 2.271 179.777 177.584 -0.129 0.000 1.181 105 A CA 1.622 53.557 52.037 -0.171 0.000 0.627 105 A CB -0.879 18.055 19.000 -0.108 0.000 0.818 105 A HN 0.405 nan 8.150 nan 0.000 0.445 106 L N -0.557 120.603 121.223 -0.105 0.000 2.127 106 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 106 L C 2.260 179.081 176.870 -0.082 0.000 1.089 106 L CA 2.078 56.871 54.840 -0.078 0.000 0.757 106 L CB -0.324 41.698 42.059 -0.063 0.000 0.899 106 L HN 0.366 nan 8.230 nan 0.000 0.434 107 R N -2.001 118.433 120.500 -0.110 0.000 2.265 107 R HA 0.127 4.467 4.340 -0.000 0.000 0.194 107 R C 1.325 177.561 176.300 -0.106 0.000 0.931 107 R CA 1.011 57.051 56.100 -0.099 0.000 1.032 107 R CB 0.142 30.379 30.300 -0.105 0.000 0.980 107 R HN 0.575 nan 8.270 nan 0.000 0.497 108 T N -4.228 110.234 114.554 -0.154 0.000 3.041 108 T HA 0.092 4.442 4.350 -0.000 0.000 0.276 108 T C 0.229 174.871 174.700 -0.097 0.000 0.948 108 T CA -0.043 61.970 62.100 -0.145 0.000 0.885 108 T CB 0.411 69.073 68.868 -0.343 0.000 1.175 108 T HN -0.015 nan 8.240 nan 0.000 0.529 109 D N 1.451 121.791 120.400 -0.100 0.000 2.983 109 D HA -0.150 4.490 4.640 -0.000 0.000 0.225 109 D C 0.430 176.700 176.300 -0.049 0.000 1.174 109 D CA 0.787 54.750 54.000 -0.061 0.000 0.831 109 D CB -1.429 39.356 40.800 -0.025 0.000 1.104 109 D HN 1.022 nan 8.370 nan 0.000 0.421 110 A N -0.288 122.458 122.820 -0.123 0.000 2.565 110 A HA 0.449 4.769 4.320 -0.000 0.000 0.237 110 A C 1.052 178.627 177.584 -0.016 0.000 1.053 110 A CA 0.638 52.644 52.037 -0.051 0.000 0.755 110 A CB 0.329 19.153 19.000 -0.292 0.000 0.980 110 A HN 0.711 nan 8.150 nan 0.000 0.506 111 A N 2.461 125.304 122.820 0.038 0.000 2.386 111 A HA 0.497 4.817 4.320 -0.000 0.000 0.248 111 A C 0.294 177.887 177.584 0.015 0.000 1.082 111 A CA -0.071 51.977 52.037 0.019 0.000 0.789 111 A CB 0.135 19.151 19.000 0.027 0.000 1.025 111 A HN 0.855 nan 8.150 nan 0.000 0.490 112 Q N 0.495 120.293 119.800 -0.002 0.000 2.331 112 Q HA 0.580 4.920 4.340 -0.000 0.000 0.267 112 Q C -1.347 174.645 176.000 -0.014 0.000 1.006 112 Q CA -0.099 55.699 55.803 -0.009 0.000 0.818 112 Q CB 2.254 30.978 28.738 -0.023 0.000 1.276 112 Q HN 0.678 nan 8.270 nan 0.000 0.450 113 I N 2.743 123.304 120.570 -0.015 0.000 2.355 113 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 113 I C -0.719 175.368 176.117 -0.050 0.000 0.999 113 I CA -0.885 60.394 61.300 -0.034 0.000 1.163 113 I CB 1.538 39.522 38.000 -0.027 0.000 1.316 113 I HN 0.262 nan 8.210 nan 0.000 0.454 114 V N 7.645 127.511 119.914 -0.080 0.000 2.435 114 V HA 0.432 4.552 4.120 -0.000 0.000 0.290 114 V C 0.110 176.114 176.094 -0.150 0.000 1.030 114 V CA -0.457 61.786 62.300 -0.095 0.000 0.881 114 V CB 1.954 33.721 31.823 -0.092 0.000 0.983 114 V HN 0.484 nan 8.190 nan 0.000 0.445 115 I N 6.652 127.150 120.570 -0.119 0.000 2.503 115 I HA 0.327 4.497 4.170 -0.000 0.000 0.277 115 I C -2.537 173.518 176.117 -0.104 0.000 1.078 115 I CA -1.759 59.461 61.300 -0.134 0.000 1.184 115 I CB 1.572 39.520 38.000 -0.087 0.000 1.353 115 I HN 0.420 nan 8.210 nan 0.000 0.490 116 P HA 0.166 nan 4.420 nan 0.000 0.275 116 P C 0.611 177.917 177.300 0.011 0.000 1.227 116 P CA -0.101 62.983 63.100 -0.027 0.000 0.781 116 P CB 0.888 32.617 31.700 0.047 0.000 0.906 117 T N -2.676 111.871 114.554 -0.013 0.000 3.111 117 T HA 0.226 4.576 4.350 -0.000 0.000 0.284 117 T C 0.521 175.138 174.700 -0.137 0.000 0.983 117 T CA 0.006 62.077 62.100 -0.049 0.000 0.900 117 T CB -0.512 68.326 68.868 -0.050 0.000 1.132 117 T HN 0.496 nan 8.240 nan 0.000 0.531 118 T N -1.331 113.142 114.554 -0.135 0.000 2.676 118 T HA 0.572 4.922 4.350 -0.000 0.000 0.269 118 T C -0.461 174.112 174.700 -0.212 0.000 0.952 118 T CA -0.708 61.202 62.100 -0.317 0.000 1.040 118 T CB 0.874 69.647 68.868 -0.157 0.000 1.352 118 T HN -0.070 nan 8.240 nan 0.000 0.554 119 Y N -0.406 119.960 120.300 0.109 0.000 2.555 119 Y HA 0.636 5.186 4.550 0.000 0.000 0.259 119 Y C 2.254 178.240 175.900 0.143 0.000 1.179 119 Y CA -0.803 57.371 58.100 0.123 0.000 1.230 119 Y CB -0.929 37.581 38.460 0.082 0.000 1.146 119 Y HN 0.803 nan 8.280 nan 0.000 0.526 120 A N 0.355 123.321 122.820 0.242 0.000 1.933 120 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 120 A C 2.384 180.171 177.584 0.337 0.000 1.175 120 A CA 1.742 53.933 52.037 0.256 0.000 0.628 120 A CB -1.029 18.065 19.000 0.156 0.000 0.814 120 A HN 0.726 nan 8.150 nan 0.000 0.444 121 G N -1.715 107.257 108.800 0.286 0.000 2.176 121 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 121 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 121 G C 1.220 176.216 174.900 0.159 0.000 0.979 121 G CA 1.290 46.551 45.100 0.269 0.000 0.641 121 G HN 1.039 nan 8.290 nan 0.000 0.530 122 S N 0.838 116.609 115.700 0.119 0.000 2.419 122 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 122 S C 2.346 176.981 174.600 0.058 0.000 1.019 122 S CA 1.923 60.158 58.200 0.059 0.000 0.982 122 S CB -0.289 62.936 63.200 0.043 0.000 0.789 122 S HN 0.819 nan 8.310 nan 0.000 0.490 123 E N 1.059 121.308 120.200 0.081 0.000 2.267 123 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 123 E C 1.336 177.984 176.600 0.080 0.000 0.998 123 E CA 1.573 58.005 56.400 0.052 0.000 0.830 123 E CB -0.572 29.131 29.700 0.005 0.000 0.751 123 E HN 0.621 nan 8.360 nan 0.000 0.491 124 V N -0.847 119.145 119.914 0.130 0.000 2.915 124 V HA 0.349 4.469 4.120 -0.000 0.000 0.364 124 V C 0.242 176.375 176.094 0.064 0.000 1.354 124 V CA -0.048 62.333 62.300 0.135 0.000 1.213 124 V CB -0.227 31.748 31.823 0.254 0.000 1.268 124 V HN 0.240 nan 8.190 nan 0.000 0.557 125 T N -2.157 112.415 114.554 0.030 0.000 2.908 125 T HA 0.668 5.018 4.350 -0.000 0.000 0.290 125 T C -2.587 172.110 174.700 -0.005 0.000 1.034 125 T CA -1.786 60.311 62.100 -0.005 0.000 1.010 125 T CB 2.605 71.451 68.868 -0.035 0.000 1.068 125 T HN 0.129 nan 8.240 nan 0.000 0.481 126 P HA 0.370 nan 4.420 nan 0.000 0.258 126 P C -0.284 177.006 177.300 -0.016 0.000 1.416 126 P CA -0.269 62.822 63.100 -0.015 0.000 0.927 126 P CB -0.191 31.498 31.700 -0.020 0.000 1.444 127 I N 0.831 121.393 120.570 -0.013 0.000 2.385 127 I HA 0.337 4.507 4.170 -0.000 0.000 0.294 127 I C -0.031 176.085 176.117 -0.002 0.000 0.988 127 I CA -1.047 60.248 61.300 -0.007 0.000 1.265 127 I CB 1.647 39.648 38.000 0.003 0.000 1.388 127 I HN -0.174 nan 8.210 nan 0.000 0.480 128 L N 5.679 126.898 121.223 -0.006 0.000 2.406 128 L HA 0.767 5.107 4.340 -0.000 0.000 0.272 128 L C -0.310 176.557 176.870 -0.005 0.000 0.980 128 L CA 0.028 54.865 54.840 -0.005 0.000 0.831 128 L CB 1.730 43.779 42.059 -0.016 0.000 1.253 128 L HN 0.592 nan 8.230 nan 0.000 0.406 129 G N 3.846 112.651 108.800 0.010 0.000 2.356 129 G HA2 0.657 4.617 3.960 -0.000 0.000 0.322 129 G HA3 0.657 4.617 3.960 -0.000 0.000 0.322 129 G C -1.200 173.712 174.900 0.021 0.000 1.125 129 G CA -0.301 44.805 45.100 0.011 0.000 0.885 129 G HN 0.644 nan 8.290 nan 0.000 0.467 130 Q N -0.070 119.738 119.800 0.013 0.000 2.495 130 Q HA 0.561 4.901 4.340 -0.000 0.000 0.287 130 Q C -1.123 174.893 176.000 0.026 0.000 1.078 130 Q CA -0.846 54.971 55.803 0.022 0.000 0.793 130 Q CB 2.698 31.439 28.738 0.005 0.000 1.459 130 Q HN 0.457 nan 8.270 nan 0.000 0.422 131 T N 1.338 115.915 114.554 0.038 0.000 2.779 131 T HA 0.431 4.781 4.350 -0.000 0.000 0.280 131 T C -1.118 173.594 174.700 0.020 0.000 0.987 131 T CA -0.523 61.594 62.100 0.029 0.000 0.966 131 T CB 1.066 69.966 68.868 0.053 0.000 0.933 131 T HN 0.480 nan 8.240 nan 0.000 0.442 132 E N 2.714 122.918 120.200 0.008 0.000 2.275 132 E HA 0.318 4.668 4.350 -0.000 0.000 0.270 132 E C -0.529 176.073 176.600 0.003 0.000 0.882 132 E CA -0.729 55.675 56.400 0.006 0.000 0.758 132 E CB 0.584 30.284 29.700 0.000 0.000 1.195 132 E HN 0.510 nan 8.360 nan 0.000 0.419 133 N N 2.995 121.699 118.700 0.006 0.000 2.716 133 N HA -0.237 4.503 4.740 -0.000 0.000 0.250 133 N C 0.559 176.070 175.510 0.002 0.000 1.033 133 N CA 1.551 54.604 53.050 0.004 0.000 0.727 133 N CB -1.364 37.124 38.487 0.002 0.000 0.950 133 N HN 0.973 nan 8.380 nan 0.000 0.541 134 G N -2.730 106.073 108.800 0.004 0.000 2.184 134 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 134 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 134 G C 0.106 174.999 174.900 -0.012 0.000 0.975 134 G CA 0.912 46.012 45.100 -0.000 0.000 0.642 134 G HN 1.371 nan 8.290 nan 0.000 0.536 135 V N -3.973 115.933 119.914 -0.012 0.000 2.680 135 V HA 0.992 5.112 4.120 -0.000 0.000 0.309 135 V C 0.071 176.150 176.094 -0.023 0.000 1.052 135 V CA -0.503 61.785 62.300 -0.021 0.000 0.908 135 V CB 1.358 33.171 31.823 -0.016 0.000 1.001 135 V HN 1.155 nan 8.190 nan 0.000 0.431 136 K N 1.801 122.179 120.400 -0.036 0.000 2.297 136 K HA 0.710 5.030 4.320 -0.000 0.000 0.286 136 K C 0.279 176.856 176.600 -0.039 0.000 1.053 136 K CA 0.126 56.393 56.287 -0.035 0.000 0.940 136 K CB 0.615 33.088 32.500 -0.046 0.000 1.019 136 K HN 1.492 nan 8.250 nan 0.000 0.475 137 T N -2.026 112.507 114.554 -0.035 0.000 2.942 137 T HA 0.774 5.124 4.350 -0.000 0.000 0.289 137 T C 0.180 174.844 174.700 -0.060 0.000 1.044 137 T CA -0.279 61.794 62.100 -0.045 0.000 1.023 137 T CB 1.987 70.837 68.868 -0.029 0.000 1.123 137 T HN 0.648 nan 8.240 nan 0.000 0.512 141 G N 0.580 109.368 108.800 -0.021 0.000 2.338 141 G HA2 0.393 4.353 3.960 -0.000 0.000 0.295 141 G HA3 0.393 4.353 3.960 -0.000 0.000 0.295 141 G C -2.735 172.152 174.900 -0.020 0.000 1.461 141 G CA -0.863 44.225 45.100 -0.020 0.000 0.817 141 G HN 0.327 nan 8.290 nan 0.000 0.556 142 P HA -0.062 nan 4.420 nan 0.000 0.220 142 P C 1.451 178.741 177.300 -0.018 0.000 1.148 142 P CA 1.407 64.497 63.100 -0.018 0.000 0.803 142 P CB 0.190 31.880 31.700 -0.017 0.000 0.782 143 E N 0.347 120.535 120.200 -0.021 0.000 2.478 143 E HA -0.090 4.260 4.350 -0.000 0.000 0.198 143 E C 1.727 178.309 176.600 -0.029 0.000 1.046 143 E CA 0.691 57.076 56.400 -0.025 0.000 0.870 143 E CB -0.858 28.826 29.700 -0.028 0.000 0.818 143 E HN 0.341 nan 8.360 nan 0.000 0.527 144 I N 0.352 120.906 120.570 -0.026 0.000 3.081 144 I HA -0.000 4.170 4.170 -0.000 0.000 0.274 144 I C 0.952 177.057 176.117 -0.020 0.000 1.178 144 I CA -0.371 60.913 61.300 -0.027 0.000 1.460 144 I CB 0.193 38.178 38.000 -0.024 0.000 1.137 144 I HN 0.027 nan 8.210 nan 0.000 0.443 145 L N 4.156 125.371 121.223 -0.014 0.000 2.584 145 L HA 0.130 4.469 4.340 -0.000 0.000 0.272 145 L C -2.291 174.577 176.870 -0.003 0.000 1.195 145 L CA -1.236 53.602 54.840 -0.004 0.000 0.920 145 L CB -0.401 41.658 42.059 -0.000 0.000 1.173 145 L HN -0.161 nan 8.230 nan 0.000 0.489 146 P HA 0.092 nan 4.420 nan 0.000 0.268 146 P C -0.032 177.269 177.300 0.002 0.000 1.205 146 P CA -0.092 63.004 63.100 -0.006 0.000 0.771 146 P CB 0.725 32.417 31.700 -0.013 0.000 0.858 147 E N 0.763 120.962 120.200 -0.002 0.000 2.072 147 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 147 E C 0.211 176.813 176.600 0.003 0.000 0.985 147 E CA 1.218 57.621 56.400 0.004 0.000 0.801 147 E CB -0.029 29.672 29.700 0.002 0.000 0.750 147 E HN 0.174 nan 8.360 nan 0.000 0.452 148 V N 0.261 120.166 119.914 -0.014 0.000 2.760 148 V HA 0.379 4.499 4.120 -0.000 0.000 0.309 148 V C -0.893 175.158 176.094 -0.071 0.000 1.077 148 V CA -0.957 61.326 62.300 -0.029 0.000 0.910 148 V CB 2.396 34.202 31.823 -0.028 0.000 1.008 148 V HN -0.225 nan 8.190 nan 0.000 0.424 149 V N 5.300 125.147 119.914 -0.112 0.000 2.588 149 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 149 V C -0.489 175.426 176.094 -0.297 0.000 1.042 149 V CA -0.433 61.716 62.300 -0.251 0.000 0.877 149 V CB 2.023 33.642 31.823 -0.341 0.000 0.996 149 V HN 0.705 nan 8.190 nan 0.000 0.425 150 I N 4.894 125.273 120.570 -0.318 0.000 2.354 150 I HA 0.388 4.558 4.170 -0.000 0.000 0.286 150 I C -1.206 174.715 176.117 -0.326 0.000 1.007 150 I CA -0.515 60.640 61.300 -0.241 0.000 1.167 150 I CB 1.106 39.020 38.000 -0.143 0.000 1.320 150 I HN 0.512 nan 8.210 nan 0.000 0.458 151 Y N 4.301 124.456 120.300 -0.241 0.000 2.404 151 Y HA 0.273 4.823 4.550 -0.000 0.000 0.344 151 Y C 0.122 175.719 175.900 -0.505 0.000 0.970 151 Y CA -0.634 57.226 58.100 -0.400 0.000 1.180 151 Y CB 0.658 38.721 38.460 -0.662 0.000 1.138 151 Y HN 0.403 nan 8.280 nan 0.000 0.510 152 D N 2.768 123.068 120.400 -0.167 0.000 2.446 152 D HA 0.361 5.001 4.640 -0.000 0.000 0.251 152 D C 0.611 176.847 176.300 -0.107 0.000 1.137 152 D CA -0.271 53.636 54.000 -0.155 0.000 0.890 152 D CB 1.335 42.080 40.800 -0.092 0.000 1.071 152 D HN 0.597 nan 8.370 nan 0.000 0.528 153 A N 3.609 126.349 122.820 -0.132 0.000 2.125 153 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 153 A C 1.739 179.327 177.584 0.006 0.000 1.156 153 A CA 1.103 53.123 52.037 -0.028 0.000 0.671 153 A CB -0.288 18.721 19.000 0.015 0.000 0.794 153 A HN 0.668 nan 8.150 nan 0.000 0.459 154 E N -0.073 120.122 120.200 -0.009 0.000 2.160 154 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 154 E C 1.468 178.070 176.600 0.003 0.000 0.991 154 E CA 0.989 57.392 56.400 0.005 0.000 0.810 154 E CB -0.274 29.426 29.700 -0.001 0.000 0.742 154 E HN 0.672 nan 8.360 nan 0.000 0.466 155 L N 0.653 121.871 121.223 -0.009 0.000 2.552 155 L HA -0.036 4.304 4.340 -0.000 0.000 0.227 155 L C 2.312 179.175 176.870 -0.011 0.000 1.146 155 L CA 1.079 55.911 54.840 -0.013 0.000 0.858 155 L CB -0.461 41.584 42.059 -0.024 0.000 0.969 155 L HN 0.249 nan 8.230 nan 0.000 0.451 156 T N -4.364 110.193 114.554 0.004 0.000 3.086 156 T HA 0.143 4.492 4.350 -0.000 0.000 0.250 156 T C 1.670 176.383 174.700 0.022 0.000 1.074 156 T CA -0.131 61.969 62.100 0.001 0.000 0.988 156 T CB -0.004 68.884 68.868 0.034 0.000 0.988 156 T HN 0.158 nan 8.240 nan 0.000 0.530 157 L N 0.983 122.225 121.223 0.032 0.000 2.131 157 L HA 0.130 4.470 4.340 -0.000 0.000 0.210 157 L C 2.757 179.651 176.870 0.040 0.000 1.092 157 L CA 1.406 56.275 54.840 0.047 0.000 0.759 157 L CB -0.565 41.527 42.059 0.055 0.000 0.903 157 L HN 0.508 nan 8.230 nan 0.000 0.435 158 G N -0.622 108.189 108.800 0.019 0.000 3.088 158 G HA2 0.075 4.035 3.960 -0.000 0.000 0.212 158 G HA3 0.075 4.035 3.960 -0.000 0.000 0.212 158 G C 0.346 175.244 174.900 -0.003 0.000 1.173 158 G CA -0.349 44.757 45.100 0.011 0.000 0.779 158 G HN 0.065 nan 8.290 nan 0.000 0.540 159 L N 1.823 123.038 121.223 -0.014 0.000 2.361 159 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 159 L C -2.113 174.751 176.870 -0.011 0.000 1.113 159 L CA -2.111 52.706 54.840 -0.039 0.000 0.849 159 L CB 0.788 42.786 42.059 -0.101 0.000 1.155 159 L HN -0.167 nan 8.230 nan 0.000 0.452 160 P HA 0.012 nan 4.420 nan 0.000 0.268 160 P C 0.905 178.213 177.300 0.013 0.000 1.208 160 P CA -0.298 62.805 63.100 0.004 0.000 0.777 160 P CB 0.659 32.359 31.700 -0.000 0.000 0.875 161 V N 2.216 122.142 119.914 0.020 0.000 2.287 161 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 161 V C 2.284 178.390 176.094 0.020 0.000 1.053 161 V CA 2.736 65.051 62.300 0.025 0.000 1.027 161 V CB -1.553 30.281 31.823 0.019 0.000 0.646 161 V HN 0.688 nan 8.190 nan 0.000 0.447 162 A N -0.196 122.630 122.820 0.010 0.000 1.877 162 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 162 A C 2.160 179.754 177.584 0.017 0.000 1.186 162 A CA 2.193 54.234 52.037 0.005 0.000 0.620 162 A CB -0.603 18.398 19.000 0.001 0.000 0.822 162 A HN 0.469 nan 8.150 nan 0.000 0.443 163 I N 0.026 120.606 120.570 0.017 0.000 2.394 163 I HA -0.056 4.113 4.170 -0.000 0.000 0.251 163 I C 1.313 177.453 176.117 0.039 0.000 1.136 163 I CA 0.421 61.734 61.300 0.022 0.000 1.425 163 I CB -0.393 37.610 38.000 0.005 0.000 1.079 163 I HN 0.177 nan 8.210 nan 0.000 0.425 167 S N 1.291 117.061 115.700 0.117 0.000 2.382 167 S HA 0.127 4.597 4.470 -0.000 0.000 0.228 167 S C 2.244 176.978 174.600 0.223 0.000 1.027 167 S CA 2.098 60.389 58.200 0.152 0.000 0.991 167 S CB -1.096 62.178 63.200 0.123 0.000 0.823 167 S HN 0.801 nan 8.310 nan 0.000 0.469 168 G N 1.398 110.372 108.800 0.291 0.000 2.418 168 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 168 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 168 G C 1.379 176.310 174.900 0.051 0.000 1.158 168 G CA 0.810 45.997 45.100 0.145 0.000 0.771 168 G HN 0.523 nan 8.290 nan 0.000 0.545 169 L N 0.476 121.735 121.223 0.060 0.000 2.141 169 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 169 L C 2.676 179.508 176.870 -0.064 0.000 1.094 169 L CA 0.936 55.792 54.840 0.027 0.000 0.763 169 L CB -0.390 41.699 42.059 0.051 0.000 0.908 169 L HN 0.195 nan 8.230 nan 0.000 0.437 170 N N 0.767 119.409 118.700 -0.096 0.000 2.104 170 N HA -0.113 4.627 4.740 -0.000 0.000 0.190 170 N C 0.980 176.156 175.510 -0.557 0.000 1.024 170 N CA 1.145 54.001 53.050 -0.323 0.000 0.853 170 N CB -0.079 38.238 38.487 -0.284 0.000 1.008 170 N HN 0.298 nan 8.380 nan 0.000 0.424 174 H N 0.965 120.155 119.070 0.199 0.000 2.321 174 H HA 0.037 4.592 4.556 -0.000 0.000 0.300 174 H C 2.533 177.863 175.328 0.004 0.000 1.087 174 H CA 1.909 58.056 56.048 0.165 0.000 1.319 174 H CB -0.663 29.149 29.762 0.083 0.000 1.379 174 H HN 0.597 nan 8.280 nan 0.000 0.501 175 A N 1.182 124.047 122.820 0.075 0.000 1.898 175 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 175 A C 2.703 180.246 177.584 -0.067 0.000 1.181 175 A CA 1.705 53.723 52.037 -0.030 0.000 0.620 175 A CB -0.837 18.121 19.000 -0.070 0.000 0.819 175 A HN 0.441 nan 8.150 nan 0.000 0.442 176 A N -0.117 122.667 122.820 -0.061 0.000 1.877 176 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 176 A C 1.948 179.410 177.584 -0.203 0.000 1.186 176 A CA 1.613 53.609 52.037 -0.068 0.000 0.620 176 A CB -0.507 18.471 19.000 -0.037 0.000 0.822 176 A HN 0.596 nan 8.150 nan 0.000 0.443 177 E N -0.349 119.717 120.200 -0.225 0.000 2.152 177 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 177 E C 2.263 178.516 176.600 -0.578 0.000 0.983 177 E CA 0.737 56.770 56.400 -0.613 0.000 0.818 177 E CB -0.265 29.367 29.700 -0.113 0.000 0.758 177 E HN 0.609 nan 8.360 nan 0.000 0.467 178 A N 1.497 124.161 122.820 -0.261 0.000 1.978 178 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 178 A C 2.200 179.686 177.584 -0.164 0.000 1.170 178 A CA 0.957 52.889 52.037 -0.174 0.000 0.636 178 A CB -0.637 18.298 19.000 -0.109 0.000 0.810 178 A HN 0.154 nan 8.150 nan 0.000 0.448 179 L N -1.549 119.565 121.223 -0.182 0.000 2.191 179 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 179 L C 1.907 178.814 176.870 0.062 0.000 1.103 179 L CA 1.361 56.169 54.840 -0.052 0.000 0.769 179 L CB -0.464 41.598 42.059 0.006 0.000 0.908 179 L HN 0.834 nan 8.230 nan 0.000 0.438 180 Y N -2.294 118.070 120.300 0.106 0.000 2.660 180 Y HA 0.668 5.218 4.550 -0.000 0.000 0.254 180 Y C 0.736 176.786 175.900 0.251 0.000 1.176 180 Y CA -1.281 56.918 58.100 0.165 0.000 1.195 180 Y CB -1.109 37.446 38.460 0.158 0.000 1.190 180 Y HN -0.068 nan 8.280 nan 0.000 0.535 181 A N 1.769 124.683 122.820 0.157 0.000 2.555 181 A HA 0.080 4.400 4.320 -0.000 0.000 0.233 181 A C 1.689 179.398 177.584 0.209 0.000 1.060 181 A CA 0.122 52.276 52.037 0.195 0.000 0.759 181 A CB 0.194 19.222 19.000 0.047 0.000 0.995 181 A HN 0.689 nan 8.150 nan 0.000 0.506 182 R N 0.345 120.924 120.500 0.130 0.000 2.096 182 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 182 R C 0.264 176.461 176.300 -0.172 0.000 1.127 182 R CA 1.822 57.725 56.100 -0.328 0.000 0.968 182 R CB -0.027 29.867 30.300 -0.677 0.000 0.861 182 R HN 0.922 nan 8.270 nan 0.000 0.440 183 D N 0.700 121.062 120.400 -0.063 0.000 2.587 183 D HA -0.028 4.612 4.640 -0.000 0.000 0.233 183 D C -0.270 176.042 176.300 0.019 0.000 1.213 183 D CA -0.422 53.565 54.000 -0.022 0.000 0.827 183 D CB -0.388 40.401 40.800 -0.019 0.000 1.006 183 D HN 0.270 nan 8.370 nan 0.000 0.490 184 R N 0.765 121.279 120.500 0.024 0.000 2.873 184 R HA 0.181 4.521 4.340 -0.000 0.000 0.267 184 R C -0.299 176.010 176.300 0.015 0.000 1.009 184 R CA -0.192 55.918 56.100 0.018 0.000 1.152 184 R CB -0.178 30.139 30.300 0.030 0.000 1.047 184 R HN 0.226 nan 8.270 nan 0.000 0.470 185 N N -0.696 117.974 118.700 -0.050 0.000 2.708 185 N HA 0.316 5.056 4.740 -0.000 0.000 0.257 185 N C -2.817 172.499 175.510 -0.323 0.000 1.373 185 N CA -1.795 51.133 53.050 -0.202 0.000 0.843 185 N CB 1.991 40.444 38.487 -0.058 0.000 1.503 185 N HN 0.151 nan 8.380 nan 0.000 0.504 186 P HA -0.019 nan 4.420 nan 0.000 0.218 186 P C 0.997 178.103 177.300 -0.323 0.000 1.149 186 P CA 0.767 63.608 63.100 -0.431 0.000 0.817 186 P CB 0.138 31.501 31.700 -0.561 0.000 0.785 187 I N -0.167 120.183 120.570 -0.366 0.000 2.163 187 I HA -0.136 4.034 4.170 -0.000 0.000 0.240 187 I C 2.268 178.285 176.117 -0.165 0.000 1.081 187 I CA 1.325 62.443 61.300 -0.304 0.000 1.353 187 I CB -2.068 35.630 38.000 -0.504 0.000 1.054 187 I HN -0.104 nan 8.210 nan 0.000 0.407 188 A N 0.425 123.191 122.820 -0.089 0.000 1.902 188 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 188 A C 1.907 179.427 177.584 -0.107 0.000 1.181 188 A CA 1.105 53.102 52.037 -0.068 0.000 0.623 188 A CB -0.776 18.206 19.000 -0.030 0.000 0.818 188 A HN 0.439 nan 8.150 nan 0.000 0.443 193 V N 1.247 121.092 119.914 -0.114 0.000 2.343 193 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 193 V C 2.479 178.508 176.094 -0.109 0.000 1.051 193 V CA 2.844 65.085 62.300 -0.100 0.000 1.036 193 V CB -0.376 31.398 31.823 -0.081 0.000 0.654 193 V HN 0.723 nan 8.190 nan 0.000 0.451 194 E N 0.965 121.093 120.200 -0.120 0.000 2.077 194 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 194 E C 2.196 178.698 176.600 -0.163 0.000 0.989 194 E CA 1.617 57.950 56.400 -0.111 0.000 0.800 194 E CB -0.780 28.856 29.700 -0.107 0.000 0.746 194 E HN 0.458 nan 8.360 nan 0.000 0.452 195 G N 0.742 109.403 108.800 -0.232 0.000 2.421 195 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 195 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 195 G C 1.604 176.399 174.900 -0.175 0.000 1.171 195 G CA 1.012 45.961 45.100 -0.252 0.000 0.775 195 G HN 0.304 nan 8.290 nan 0.000 0.543 196 L N -0.249 120.882 121.223 -0.152 0.000 2.012 196 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 196 L C 3.166 179.941 176.870 -0.158 0.000 1.073 196 L CA 1.184 55.931 54.840 -0.156 0.000 0.748 196 L CB -0.383 41.589 42.059 -0.146 0.000 0.891 196 L HN 0.142 nan 8.230 nan 0.000 0.431 197 R N 0.116 120.543 120.500 -0.121 0.000 2.094 197 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 197 R C 1.325 177.585 176.300 -0.067 0.000 1.137 197 R CA 1.110 57.156 56.100 -0.090 0.000 0.943 197 R CB -0.594 29.677 30.300 -0.049 0.000 0.850 197 R HN 0.379 nan 8.270 nan 0.000 0.433 201 E N 2.281 122.479 120.200 -0.003 0.000 2.047 201 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 201 E C 2.076 178.707 176.600 0.053 0.000 0.987 201 E CA 1.689 58.107 56.400 0.029 0.000 0.799 201 E CB 0.149 29.854 29.700 0.009 0.000 0.752 201 E HN 0.504 nan 8.360 nan 0.000 0.449 202 A N 0.693 123.537 122.820 0.041 0.000 1.903 202 A HA -0.004 4.316 4.320 -0.000 0.000 0.213 202 A C 2.167 179.773 177.584 0.037 0.000 1.185 202 A CA 0.531 52.584 52.037 0.026 0.000 0.628 202 A CB -0.512 18.487 19.000 -0.002 0.000 0.830 202 A HN 0.267 nan 8.150 nan 0.000 0.446 203 L N -0.379 120.887 121.223 0.071 0.000 2.046 203 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 203 L C -0.582 176.300 176.870 0.020 0.000 1.077 203 L CA 1.405 56.279 54.840 0.057 0.000 0.747 203 L CB -1.347 40.776 42.059 0.106 0.000 0.896 203 L HN 0.245 nan 8.230 nan 0.000 0.432 204 P HA -0.110 nan 4.420 nan 0.000 0.218 204 P C 1.875 179.172 177.300 -0.005 0.000 1.149 204 P CA 1.001 64.093 63.100 -0.014 0.000 0.817 204 P CB 0.107 31.824 31.700 0.029 0.000 0.785 205 V N -0.597 119.322 119.914 0.009 0.000 2.323 205 V HA -0.172 3.948 4.120 -0.000 0.000 0.244 205 V C 2.436 178.516 176.094 -0.023 0.000 1.041 205 V CA 1.565 63.861 62.300 -0.007 0.000 1.025 205 V CB -1.246 30.574 31.823 -0.005 0.000 0.656 205 V HN -0.044 nan 8.190 nan 0.000 0.451 206 V N 0.200 120.110 119.914 -0.007 0.000 2.392 206 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 206 V C 2.603 178.697 176.094 -0.000 0.000 1.059 206 V CA 2.434 64.735 62.300 0.001 0.000 1.051 206 V CB -0.832 31.024 31.823 0.055 0.000 0.658 206 V HN 0.500 nan 8.190 nan 0.000 0.455 207 R N 0.323 120.820 120.500 -0.004 0.000 2.081 207 R HA -0.221 4.119 4.340 -0.000 0.000 0.235 207 R C 2.468 178.766 176.300 -0.003 0.000 1.131 207 R CA 2.050 58.144 56.100 -0.009 0.000 0.960 207 R CB -0.190 30.088 30.300 -0.036 0.000 0.856 207 R HN 0.809 nan 8.270 nan 0.000 0.436 208 Q N -1.050 118.745 119.800 -0.009 0.000 2.269 208 Q HA 0.070 4.410 4.340 -0.000 0.000 0.201 208 Q C -0.095 175.916 176.000 0.018 0.000 0.946 208 Q CA 1.013 56.819 55.803 0.006 0.000 0.877 208 Q CB 0.466 29.205 28.738 0.002 0.000 0.963 208 Q HN 0.210 nan 8.270 nan 0.000 0.472 209 A N 1.974 124.766 122.820 -0.046 0.000 2.984 209 A HA 0.364 4.684 4.320 -0.000 0.000 0.320 209 A C -2.281 175.128 177.584 -0.291 0.000 1.142 209 A CA -1.231 50.689 52.037 -0.196 0.000 0.772 209 A CB 1.071 19.866 19.000 -0.341 0.000 1.195 209 A HN 0.037 nan 8.150 nan 0.000 0.459 210 P HA -0.173 nan 4.420 nan 0.000 0.225 210 P C 0.828 178.125 177.300 -0.005 0.000 1.148 210 P CA 1.274 64.376 63.100 0.003 0.000 0.779 210 P CB -0.185 31.561 31.700 0.076 0.000 0.780 211 H N -2.232 116.856 119.070 0.030 0.000 2.539 211 H HA 0.127 4.683 4.556 -0.000 0.000 0.267 211 H C 0.136 175.483 175.328 0.031 0.000 0.982 211 H CA -0.177 55.887 56.048 0.027 0.000 1.146 211 H CB -0.545 29.228 29.762 0.019 0.000 1.382 211 H HN 0.052 nan 8.280 nan 0.000 0.577 212 D N 1.642 121.798 120.400 -0.407 0.000 2.342 212 D HA -0.042 4.598 4.640 -0.000 0.000 0.260 212 D C 1.067 177.335 176.300 -0.053 0.000 1.278 212 D CA -0.260 53.613 54.000 -0.212 0.000 0.910 212 D CB 0.669 41.322 40.800 -0.245 0.000 1.079 212 D HN 0.211 nan 8.370 nan 0.000 0.496 213 I N 4.398 124.970 120.570 0.004 0.000 2.439 213 I HA -0.010 4.160 4.170 -0.000 0.000 0.251 213 I C 2.094 178.234 176.117 0.038 0.000 1.139 213 I CA 1.333 62.653 61.300 0.032 0.000 1.438 213 I CB -0.250 37.775 38.000 0.041 0.000 1.085 213 I HN 0.525 nan 8.210 nan 0.000 0.427 214 G N 0.019 108.834 108.800 0.024 0.000 2.421 214 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 214 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 214 G C 1.750 176.669 174.900 0.032 0.000 1.171 214 G CA 0.747 45.863 45.100 0.027 0.000 0.775 214 G HN 0.563 nan 8.290 nan 0.000 0.543 215 A N 0.569 123.397 122.820 0.015 0.000 1.902 215 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 215 A C 2.497 180.113 177.584 0.053 0.000 1.181 215 A CA 1.507 53.556 52.037 0.020 0.000 0.623 215 A CB -0.312 18.684 19.000 -0.006 0.000 0.818 215 A HN 0.209 nan 8.150 nan 0.000 0.443 216 R N 0.106 120.647 120.500 0.068 0.000 2.091 216 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 216 R C 1.898 178.295 176.300 0.161 0.000 1.136 216 R CA 1.642 57.817 56.100 0.126 0.000 0.959 216 R CB -0.775 29.593 30.300 0.112 0.000 0.856 216 R HN 0.752 nan 8.270 nan 0.000 0.437 217 E N -0.374 119.916 120.200 0.149 0.000 2.077 217 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 217 E C 1.875 178.643 176.600 0.279 0.000 0.989 217 E CA 1.714 58.259 56.400 0.242 0.000 0.800 217 E CB -0.088 29.735 29.700 0.205 0.000 0.746 217 E HN 0.291 nan 8.360 nan 0.000 0.452 218 T N 0.790 115.438 114.554 0.156 0.000 2.746 218 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 218 T C 1.982 176.775 174.700 0.156 0.000 1.039 218 T CA 1.229 63.417 62.100 0.147 0.000 1.142 218 T CB -0.202 68.708 68.868 0.071 0.000 0.866 218 T HN 0.244 nan 8.240 nan 0.000 0.444 219 A N 1.031 123.883 122.820 0.052 0.000 1.930 219 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 219 A C 2.211 179.722 177.584 -0.121 0.000 1.175 219 A CA 1.074 53.016 52.037 -0.158 0.000 0.627 219 A CB -0.722 18.064 19.000 -0.357 0.000 0.815 219 A HN 0.383 nan 8.150 nan 0.000 0.443 220 L N -1.494 119.834 121.223 0.174 0.000 2.056 220 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 220 L C 2.305 179.344 176.870 0.281 0.000 1.078 220 L CA 2.200 57.216 54.840 0.294 0.000 0.749 220 L CB -0.938 41.295 42.059 0.290 0.000 0.901 220 L HN 0.568 nan 8.230 nan 0.000 0.433 221 Y N 0.047 120.507 120.300 0.267 0.000 2.128 221 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 221 Y C 2.236 178.195 175.900 0.098 0.000 1.154 221 Y CA 1.855 60.026 58.100 0.118 0.000 1.149 221 Y CB -0.955 37.446 38.460 -0.099 0.000 0.976 221 Y HN 0.162 nan 8.280 nan 0.000 0.505 222 G N -0.010 108.725 108.800 -0.108 0.000 2.418 222 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.217 222 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.217 222 G C 1.842 176.646 174.900 -0.161 0.000 1.158 222 G CA 1.138 46.083 45.100 -0.258 0.000 0.771 222 G HN 0.659 nan 8.290 nan 0.000 0.545 223 A N 0.035 122.834 122.820 -0.035 0.000 1.933 223 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 223 A C 2.131 179.824 177.584 0.181 0.000 1.175 223 A CA 1.714 53.817 52.037 0.109 0.000 0.628 223 A CB -0.717 18.464 19.000 0.301 0.000 0.814 223 A HN 0.598 nan 8.150 nan 0.000 0.444 224 W N 0.797 122.040 121.300 -0.095 0.000 2.355 224 W HA -0.153 4.507 4.660 -0.000 0.000 0.309 224 W C 1.704 178.192 176.519 -0.051 0.000 1.206 224 W CA 1.811 59.124 57.345 -0.052 0.000 1.284 224 W CB -0.636 28.654 29.460 -0.283 0.000 1.145 224 W HN 0.238 nan 8.180 nan 0.000 0.502 225 L N -0.175 120.760 121.223 -0.480 0.000 2.056 225 L HA -0.264 4.076 4.340 -0.000 0.000 0.207 225 L C 2.570 179.250 176.870 -0.317 0.000 1.078 225 L CA 1.553 56.004 54.840 -0.649 0.000 0.749 225 L CB -1.261 40.401 42.059 -0.661 0.000 0.901 225 L HN 0.016 nan 8.230 nan 0.000 0.433 226 C N 0.028 119.236 119.300 -0.154 0.000 2.446 226 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 226 C C 2.897 177.941 174.990 0.091 0.000 1.275 226 C CA 0.859 59.875 59.018 -0.004 0.000 1.727 226 C CB -1.495 26.279 27.740 0.056 0.000 2.010 226 C HN 0.698 nan 8.230 nan 0.000 0.486 227 G N 0.032 108.901 108.800 0.116 0.000 2.422 227 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 227 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 227 G C 1.663 176.553 174.900 -0.018 0.000 1.140 227 G CA 1.586 46.732 45.100 0.076 0.000 0.775 227 G HN 0.506 nan 8.290 nan 0.000 0.545 228 T N 0.959 115.472 114.554 -0.068 0.000 2.746 228 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 228 T C 2.684 177.325 174.700 -0.097 0.000 1.039 228 T CA 1.804 63.844 62.100 -0.100 0.000 1.142 228 T CB -0.341 68.374 68.868 -0.255 0.000 0.866 228 T HN 0.327 nan 8.240 nan 0.000 0.444 229 V N 0.306 120.152 119.914 -0.112 0.000 2.719 229 V HA 0.059 4.179 4.120 -0.000 0.000 0.252 229 V C 2.300 178.333 176.094 -0.101 0.000 1.065 229 V CA 0.896 63.141 62.300 -0.093 0.000 1.086 229 V CB -1.086 30.681 31.823 -0.093 0.000 0.700 229 V HN 0.298 nan 8.190 nan 0.000 0.467 230 L N 2.872 124.016 121.223 -0.131 0.000 2.079 230 L HA 0.077 4.417 4.340 -0.000 0.000 0.210 230 L C 2.375 179.148 176.870 -0.161 0.000 1.081 230 L CA 2.426 57.129 54.840 -0.229 0.000 0.752 230 L CB -1.361 40.410 42.059 -0.480 0.000 0.896 230 L HN 0.350 nan 8.230 nan 0.000 0.433 231 G N -1.639 107.093 108.800 -0.112 0.000 2.443 231 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.219 231 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.219 231 G C 1.425 176.285 174.900 -0.067 0.000 1.131 231 G CA 0.684 45.740 45.100 -0.072 0.000 0.775 231 G HN 0.635 nan 8.290 nan 0.000 0.547 232 A N -0.453 122.325 122.820 -0.070 0.000 1.942 232 A HA 0.569 4.889 4.320 -0.000 0.000 0.209 232 A C 1.136 178.688 177.584 -0.053 0.000 1.214 232 A CA 1.276 53.274 52.037 -0.064 0.000 0.686 232 A CB -0.136 18.834 19.000 -0.050 0.000 0.871 232 A HN 0.833 nan 8.150 nan 0.000 0.460 233 V N -3.820 116.061 119.914 -0.055 0.000 3.113 233 V HA 0.872 4.992 4.120 -0.000 0.000 0.316 233 V C 0.482 176.549 176.094 -0.045 0.000 1.125 233 V CA -0.449 61.827 62.300 -0.039 0.000 1.026 233 V CB 0.869 32.675 31.823 -0.028 0.000 1.080 233 V HN 0.474 nan 8.190 nan 0.000 0.444 237 L N 2.516 123.966 121.223 0.377 0.000 2.021 237 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 237 L C 2.102 179.054 176.870 0.137 0.000 1.074 237 L CA 3.489 58.495 54.840 0.276 0.000 0.760 237 L CB -1.241 40.913 42.059 0.158 0.000 0.889 237 L HN 0.875 nan 8.230 nan 0.000 0.433 238 H N -1.543 117.618 119.070 0.151 0.000 2.293 238 H HA -0.185 4.371 4.556 -0.000 0.000 0.300 238 H C 2.198 177.472 175.328 -0.089 0.000 1.082 238 H CA 2.476 58.539 56.048 0.025 0.000 1.308 238 H CB -0.168 29.621 29.762 0.046 0.000 1.375 238 H HN 0.572 nan 8.280 nan 0.000 0.495 239 H N 0.043 119.107 119.070 -0.010 0.000 2.395 239 H HA -0.004 4.552 4.556 -0.000 0.000 0.299 239 H C 2.166 177.382 175.328 -0.186 0.000 1.070 239 H CA 1.182 57.169 56.048 -0.101 0.000 1.356 239 H CB 0.199 30.024 29.762 0.105 0.000 1.401 239 H HN 0.202 nan 8.280 nan 0.000 0.524 240 K N 0.305 120.682 120.400 -0.039 0.000 2.026 240 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 240 K C 2.146 178.711 176.600 -0.059 0.000 1.048 240 K CA 0.719 56.948 56.287 -0.097 0.000 0.929 240 K CB -0.600 31.608 32.500 -0.485 0.000 0.713 240 K HN 0.200 nan 8.250 nan 0.000 0.439 241 L N 1.205 122.358 121.223 -0.117 0.000 2.093 241 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 241 L C 2.276 179.022 176.870 -0.205 0.000 1.085 241 L CA 1.561 56.325 54.840 -0.127 0.000 0.755 241 L CB -0.578 41.397 42.059 -0.139 0.000 0.904 241 L HN 0.115 nan 8.230 nan 0.000 0.435 242 C N -0.935 118.122 119.300 -0.406 0.000 2.429 242 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 242 C C 2.649 177.511 174.990 -0.213 0.000 1.262 242 C CA 0.489 59.221 59.018 -0.476 0.000 1.733 242 C CB -1.307 25.846 27.740 -0.978 0.000 2.010 242 C HN 0.599 nan 8.230 nan 0.000 0.483 243 H N 0.476 119.492 119.070 -0.090 0.000 2.321 243 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 243 H C 2.371 177.686 175.328 -0.022 0.000 1.087 243 H CA 2.085 58.130 56.048 -0.004 0.000 1.319 243 H CB -0.926 28.845 29.762 0.014 0.000 1.379 243 H HN 0.422 nan 8.280 nan 0.000 0.501 244 T N 1.319 115.925 114.554 0.088 0.000 2.674 244 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 244 T C 2.301 177.008 174.700 0.012 0.000 1.039 244 T CA 1.045 63.168 62.100 0.039 0.000 1.150 244 T CB -0.365 68.517 68.868 0.023 0.000 0.864 244 T HN 0.017 nan 8.240 nan 0.000 0.427 245 L N 0.983 122.196 121.223 -0.016 0.000 2.056 245 L HA 0.117 4.457 4.340 -0.000 0.000 0.207 245 L C 2.803 179.671 176.870 -0.003 0.000 1.078 245 L CA 1.687 56.515 54.840 -0.020 0.000 0.749 245 L CB -1.319 40.711 42.059 -0.048 0.000 0.901 245 L HN 0.360 nan 8.230 nan 0.000 0.433 246 G N -1.102 107.702 108.800 0.006 0.000 2.446 246 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 246 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 246 G C 1.623 176.536 174.900 0.022 0.000 1.168 246 G CA 0.764 45.891 45.100 0.044 0.000 0.771 246 G HN 0.515 nan 8.290 nan 0.000 0.551 247 G N -0.070 108.745 108.800 0.025 0.000 2.402 247 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 247 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 247 G C 2.083 176.968 174.900 -0.026 0.000 1.162 247 G CA 1.526 46.616 45.100 -0.016 0.000 0.777 247 G HN 0.498 nan 8.290 nan 0.000 0.539 248 S N -0.309 115.385 115.700 -0.009 0.000 2.362 248 S HA 0.138 4.608 4.470 -0.000 0.000 0.221 248 S C 2.079 176.673 174.600 -0.008 0.000 1.032 248 S CA 0.496 58.690 58.200 -0.009 0.000 0.973 248 S CB -0.156 63.041 63.200 -0.005 0.000 0.849 248 S HN 0.244 nan 8.310 nan 0.000 0.465 249 L N 0.952 122.173 121.223 -0.002 0.000 2.640 249 L HA 0.287 4.627 4.340 -0.000 0.000 0.230 249 L C 0.292 177.170 176.870 0.013 0.000 1.123 249 L CA 0.152 54.996 54.840 0.007 0.000 0.900 249 L CB -0.270 41.797 42.059 0.013 0.000 1.146 249 L HN 0.236 nan 8.230 nan 0.000 0.484 250 D N 1.561 121.961 120.400 0.000 0.000 2.697 250 D HA -0.198 4.442 4.640 -0.000 0.000 0.235 250 D C -0.065 176.272 176.300 0.061 0.000 1.167 250 D CA 0.551 54.557 54.000 0.009 0.000 0.656 250 D CB -0.736 40.070 40.800 0.010 0.000 1.025 250 D HN 0.171 nan 8.370 nan 0.000 0.419 251 L N -0.219 121.041 121.223 0.062 0.000 2.436 251 L HA 0.400 4.740 4.340 -0.000 0.000 0.265 251 L C -1.451 175.493 176.870 0.123 0.000 1.168 251 L CA -1.822 53.063 54.840 0.074 0.000 0.815 251 L CB 0.189 42.276 42.059 0.045 0.000 1.109 251 L HN 0.006 nan 8.230 nan 0.000 0.462 252 P HA -0.025 nan 4.420 nan 0.000 0.264 252 P C 0.058 177.456 177.300 0.163 0.000 1.193 252 P CA 0.199 63.381 63.100 0.138 0.000 0.763 252 P CB 0.530 32.283 31.700 0.090 0.000 0.810 253 H N 4.547 123.698 119.070 0.136 0.000 2.256 253 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 253 H C 1.834 177.283 175.328 0.202 0.000 1.071 253 H CA 2.561 58.714 56.048 0.174 0.000 1.280 253 H CB -0.469 29.396 29.762 0.173 0.000 1.370 253 H HN 0.404 nan 8.280 nan 0.000 0.490 254 A N 0.253 123.135 122.820 0.104 0.000 1.933 254 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 254 A C 2.228 179.832 177.584 0.034 0.000 1.175 254 A CA 1.819 53.871 52.037 0.026 0.000 0.628 254 A CB -0.445 18.624 19.000 0.115 0.000 0.814 254 A HN 0.619 nan 8.150 nan 0.000 0.444 255 E N -0.562 119.665 120.200 0.046 0.000 2.106 255 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 255 E C 2.061 178.674 176.600 0.021 0.000 0.984 255 E CA 1.615 58.036 56.400 0.035 0.000 0.806 255 E CB -0.467 29.254 29.700 0.035 0.000 0.750 255 E HN 0.579 nan 8.360 nan 0.000 0.458 256 T N 0.063 114.613 114.554 -0.006 0.000 2.746 256 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 256 T C 1.488 176.121 174.700 -0.111 0.000 1.039 256 T CA 1.197 63.255 62.100 -0.069 0.000 1.142 256 T CB -0.309 68.486 68.868 -0.121 0.000 0.866 256 T HN 0.312 nan 8.240 nan 0.000 0.444 257 H N 0.744 119.736 119.070 -0.129 0.000 2.353 257 H HA 0.034 4.590 4.556 -0.000 0.000 0.300 257 H C 2.638 178.004 175.328 0.063 0.000 1.090 257 H CA 1.472 57.514 56.048 -0.010 0.000 1.327 257 H CB -0.296 29.415 29.762 -0.085 0.000 1.383 257 H HN 0.393 nan 8.280 nan 0.000 0.508 258 A N 0.644 123.542 122.820 0.129 0.000 1.902 258 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 258 A C 2.817 180.449 177.584 0.079 0.000 1.181 258 A CA 1.445 53.528 52.037 0.078 0.000 0.623 258 A CB -0.786 18.235 19.000 0.036 0.000 0.818 258 A HN 0.193 nan 8.150 nan 0.000 0.443 259 V N -0.071 119.889 119.914 0.078 0.000 2.358 259 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 259 V C 2.514 178.739 176.094 0.219 0.000 1.047 259 V CA 1.906 64.274 62.300 0.113 0.000 1.035 259 V CB -0.638 31.228 31.823 0.072 0.000 0.658 259 V HN 0.553 nan 8.190 nan 0.000 0.452 260 L N -1.023 120.307 121.223 0.178 0.000 2.179 260 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 260 L C 2.368 179.426 176.870 0.314 0.000 1.096 260 L CA 0.615 55.597 54.840 0.236 0.000 0.779 260 L CB -0.435 41.650 42.059 0.043 0.000 0.922 260 L HN 0.318 nan 8.230 nan 0.000 0.443 261 L N 1.121 122.499 121.223 0.259 0.000 2.043 261 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 261 L C -0.519 176.381 176.870 0.050 0.000 1.075 261 L CA 2.257 57.132 54.840 0.057 0.000 0.752 261 L CB -1.375 40.613 42.059 -0.118 0.000 0.891 261 L HN 0.090 nan 8.230 nan 0.000 0.432 262 P HA -0.122 nan 4.420 nan 0.000 0.218 262 P C 1.194 178.403 177.300 -0.152 0.000 1.149 262 P CA 1.490 64.543 63.100 -0.078 0.000 0.817 262 P CB -0.169 31.470 31.700 -0.101 0.000 0.785 263 H N -1.264 117.892 119.070 0.144 0.000 2.415 263 H HA 0.008 4.564 4.556 -0.000 0.000 0.297 263 H C 1.934 177.347 175.328 0.142 0.000 1.048 263 H CA 2.167 58.291 56.048 0.126 0.000 1.365 263 H CB -1.102 28.727 29.762 0.112 0.000 1.421 263 H HN 0.231 nan 8.280 nan 0.000 0.533 264 T N -0.171 114.538 114.554 0.258 0.000 2.857 264 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 264 T C 2.082 176.915 174.700 0.221 0.000 1.048 264 T CA 0.587 62.821 62.100 0.223 0.000 1.139 264 T CB -0.285 68.760 68.868 0.295 0.000 0.874 264 T HN 0.014 nan 8.240 nan 0.000 0.455 265 I N 2.634 123.310 120.570 0.177 0.000 2.252 265 I HA 0.001 4.171 4.170 -0.000 0.000 0.245 265 I C 3.157 179.337 176.117 0.106 0.000 1.102 265 I CA 1.111 62.503 61.300 0.153 0.000 1.385 265 I CB -1.785 36.281 38.000 0.109 0.000 1.064 265 I HN 0.362 nan 8.210 nan 0.000 0.414 266 A N 0.059 122.934 122.820 0.091 0.000 1.940 266 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 266 A C 2.384 180.023 177.584 0.091 0.000 1.176 266 A CA 1.622 53.698 52.037 0.065 0.000 0.631 266 A CB -1.170 17.857 19.000 0.046 0.000 0.814 266 A HN 0.492 nan 8.150 nan 0.000 0.446 267 Y N 0.416 120.721 120.300 0.008 0.000 2.145 267 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 267 Y C 2.329 178.180 175.900 -0.081 0.000 1.145 267 Y CA 2.195 60.284 58.100 -0.018 0.000 1.148 267 Y CB -0.118 38.347 38.460 0.009 0.000 0.981 267 Y HN 0.083 nan 8.280 nan 0.000 0.507 268 V N 0.412 120.398 119.914 0.121 0.000 2.548 268 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 268 V C 2.182 178.164 176.094 -0.188 0.000 1.055 268 V CA 1.958 64.173 62.300 -0.142 0.000 1.065 268 V CB -0.610 30.919 31.823 -0.490 0.000 0.681 268 V HN 0.437 nan 8.190 nan 0.000 0.462 269 E N 0.432 120.574 120.200 -0.097 0.000 2.209 269 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 269 E C 2.106 178.655 176.600 -0.084 0.000 0.993 269 E CA 1.223 57.582 56.400 -0.069 0.000 0.819 269 E CB -0.015 29.672 29.700 -0.021 0.000 0.745 269 E HN 0.695 nan 8.360 nan 0.000 0.477 270 E N -0.399 119.732 120.200 -0.115 0.000 2.160 270 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 270 E C 1.678 178.203 176.600 -0.125 0.000 0.991 270 E CA 1.034 57.358 56.400 -0.127 0.000 0.810 270 E CB -0.004 29.587 29.700 -0.182 0.000 0.742 270 E HN 0.318 nan 8.360 nan 0.000 0.466 271 A N 0.307 123.038 122.820 -0.148 0.000 2.197 271 A HA 0.424 4.744 4.320 -0.000 0.000 0.210 271 A C 1.498 179.029 177.584 -0.090 0.000 1.180 271 A CA 0.469 52.429 52.037 -0.128 0.000 0.846 271 A CB 0.680 19.578 19.000 -0.170 0.000 0.884 271 A HN 0.133 nan 8.150 nan 0.000 0.487 272 A N 0.351 123.114 122.820 -0.095 0.000 2.956 272 A HA 0.526 4.846 4.320 -0.000 0.000 0.294 272 A C -1.285 176.295 177.584 -0.007 0.000 0.993 272 A CA -0.591 51.422 52.037 -0.041 0.000 1.032 272 A CB 0.231 19.187 19.000 -0.074 0.000 1.129 272 A HN 0.221 nan 8.150 nan 0.000 0.505 273 P HA -0.156 nan 4.420 nan 0.000 0.217 273 P C 0.674 177.983 177.300 0.015 0.000 1.150 273 P CA 1.150 64.249 63.100 -0.003 0.000 0.832 273 P CB 0.243 31.936 31.700 -0.013 0.000 0.787 274 N N -0.088 118.626 118.700 0.023 0.000 2.250 274 N HA 0.010 4.750 4.740 -0.000 0.000 0.181 274 N C 2.034 177.569 175.510 0.042 0.000 1.017 274 N CA 0.757 53.824 53.050 0.027 0.000 0.866 274 N CB -0.677 37.827 38.487 0.027 0.000 0.985 274 N HN 0.231 nan 8.380 nan 0.000 0.429 275 L N 0.408 121.672 121.223 0.068 0.000 2.156 275 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 275 L C 1.775 178.706 176.870 0.103 0.000 1.095 275 L CA 0.681 55.580 54.840 0.098 0.000 0.770 275 L CB -0.188 41.968 42.059 0.163 0.000 0.914 275 L HN 0.065 nan 8.230 nan 0.000 0.439 276 L N -0.788 120.495 121.223 0.100 0.000 2.592 276 L HA 0.099 4.439 4.340 -0.000 0.000 0.227 276 L C 2.585 179.480 176.870 0.041 0.000 1.127 276 L CA 0.049 54.945 54.840 0.092 0.000 0.884 276 L CB -0.333 41.790 42.059 0.107 0.000 1.065 276 L HN 0.143 nan 8.230 nan 0.000 0.457 277 A N 1.256 124.093 122.820 0.027 0.000 1.948 277 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 277 A C -0.203 177.380 177.584 -0.003 0.000 1.177 277 A CA 1.597 53.640 52.037 0.009 0.000 0.636 277 A CB -1.530 17.474 19.000 0.006 0.000 0.815 277 A HN 0.274 nan 8.150 nan 0.000 0.449 278 P HA -0.102 nan 4.420 nan 0.000 0.218 278 P C 1.545 178.825 177.300 -0.034 0.000 1.149 278 P CA 0.666 63.753 63.100 -0.022 0.000 0.817 278 P CB -0.043 31.641 31.700 -0.027 0.000 0.785 279 L N -0.130 121.078 121.223 -0.025 0.000 2.072 279 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 279 L C 2.248 179.093 176.870 -0.041 0.000 1.079 279 L CA 1.825 56.641 54.840 -0.041 0.000 0.752 279 L CB -1.619 40.426 42.059 -0.022 0.000 0.906 279 L HN -0.125 nan 8.230 nan 0.000 0.436 280 A N -0.127 122.682 122.820 -0.018 0.000 1.917 280 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 280 A C 2.464 180.033 177.584 -0.024 0.000 1.182 280 A CA 2.140 54.168 52.037 -0.016 0.000 0.633 280 A CB -1.267 17.730 19.000 -0.005 0.000 0.819 280 A HN 0.598 nan 8.150 nan 0.000 0.448 281 A N -0.510 122.294 122.820 -0.026 0.000 1.933 281 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 281 A C 2.143 179.702 177.584 -0.041 0.000 1.175 281 A CA 1.513 53.533 52.037 -0.028 0.000 0.628 281 A CB -0.544 18.441 19.000 -0.026 0.000 0.814 281 A HN 0.487 nan 8.150 nan 0.000 0.444 282 L N -0.109 121.077 121.223 -0.062 0.000 2.217 282 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 282 L C 2.242 179.047 176.870 -0.109 0.000 1.107 282 L CA 1.162 55.947 54.840 -0.091 0.000 0.783 282 L CB -0.239 41.746 42.059 -0.123 0.000 0.919 282 L HN 0.441 nan 8.230 nan 0.000 0.442 283 V N -3.616 116.243 119.914 -0.093 0.000 3.649 283 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 283 V C 1.270 177.355 176.094 -0.016 0.000 1.281 283 V CA 0.339 62.595 62.300 -0.072 0.000 1.143 283 V CB -0.565 31.221 31.823 -0.062 0.000 0.892 283 V HN 0.458 nan 8.190 nan 0.000 0.441 284 G N -0.769 108.020 108.800 -0.018 0.000 2.246 284 G HA2 0.183 4.143 3.960 -0.000 0.000 0.273 284 G HA3 0.183 4.143 3.960 -0.000 0.000 0.273 284 G C 0.512 175.416 174.900 0.007 0.000 1.055 284 G CA 0.261 45.360 45.100 -0.002 0.000 0.851 284 G HN 1.677 nan 8.290 nan 0.000 0.500 285 G N -1.265 107.537 108.800 0.003 0.000 2.637 285 G HA2 0.532 4.492 3.960 -0.000 0.000 0.112 285 G HA3 0.532 4.492 3.960 -0.000 0.000 0.112 285 G C -0.342 174.559 174.900 0.003 0.000 1.181 285 G CA -0.392 44.712 45.100 0.007 0.000 1.150 285 G HN 0.495 nan 8.290 nan 0.000 0.561 286 R N 0.364 120.867 120.500 0.005 0.000 2.531 286 R HA 0.560 4.900 4.340 -0.000 0.000 0.273 286 R C 1.375 177.678 176.300 0.006 0.000 1.070 286 R CA 0.162 56.263 56.100 0.001 0.000 1.112 286 R CB 1.562 31.858 30.300 -0.005 0.000 1.049 286 R HN 0.556 nan 8.270 nan 0.000 0.508 287 A N 2.342 125.166 122.820 0.006 0.000 1.877 287 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 287 A C 2.043 179.638 177.584 0.018 0.000 1.186 287 A CA 1.886 53.930 52.037 0.011 0.000 0.620 287 A CB -0.984 18.030 19.000 0.024 0.000 0.822 287 A HN 0.889 nan 8.150 nan 0.000 0.443 288 G N -0.722 108.087 108.800 0.015 0.000 2.424 288 G HA2 0.075 4.035 3.960 -0.000 0.000 0.214 288 G HA3 0.075 4.035 3.960 -0.000 0.000 0.214 288 G C 1.803 176.709 174.900 0.009 0.000 1.202 288 G CA 1.427 46.531 45.100 0.006 0.000 0.793 288 G HN 0.803 nan 8.290 nan 0.000 0.534 289 A N 0.858 123.675 122.820 -0.004 0.000 1.908 289 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 289 A C 2.685 180.330 177.584 0.102 0.000 1.181 289 A CA 2.188 54.232 52.037 0.011 0.000 0.627 289 A CB -1.093 17.889 19.000 -0.029 0.000 0.818 289 A HN 0.567 nan 8.150 nan 0.000 0.445 290 G N -0.343 108.501 108.800 0.072 0.000 2.422 290 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 290 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 290 G C 1.546 176.525 174.900 0.132 0.000 1.146 290 G CA 0.978 46.132 45.100 0.090 0.000 0.769 290 G HN 0.437 nan 8.290 nan 0.000 0.547 291 L N -0.816 120.473 121.223 0.111 0.000 2.046 291 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 291 L C 2.528 179.513 176.870 0.193 0.000 1.077 291 L CA 1.084 56.010 54.840 0.144 0.000 0.747 291 L CB -0.404 41.700 42.059 0.075 0.000 0.896 291 L HN 0.272 nan 8.230 nan 0.000 0.432 292 F N 1.207 121.161 119.950 0.007 0.000 2.095 292 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 292 F C 2.200 178.014 175.800 0.023 0.000 1.104 292 F CA 1.888 59.881 58.000 -0.010 0.000 1.232 292 F CB -0.124 38.840 39.000 -0.060 0.000 0.987 292 F HN 0.142 nan 8.300 nan 0.000 0.475 293 D N -0.112 120.459 120.400 0.284 0.000 2.144 293 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 293 D C 2.011 178.357 176.300 0.076 0.000 0.984 293 D CA 1.330 55.430 54.000 0.166 0.000 0.834 293 D CB -0.767 40.140 40.800 0.179 0.000 0.955 293 D HN 0.374 nan 8.370 nan 0.000 0.465 294 F N 1.784 121.724 119.950 -0.016 0.000 2.134 294 F HA -0.093 4.434 4.527 0.000 0.000 0.299 294 F C 2.193 177.948 175.800 -0.074 0.000 1.097 294 F CA 1.397 59.374 58.000 -0.038 0.000 1.264 294 F CB -0.313 38.670 39.000 -0.029 0.000 1.001 294 F HN -0.063 nan 8.300 nan 0.000 0.479 295 A N 0.409 123.124 122.820 -0.175 0.000 1.933 295 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 295 A C 2.401 179.783 177.584 -0.337 0.000 1.175 295 A CA 1.740 53.603 52.037 -0.289 0.000 0.628 295 A CB -1.525 17.362 19.000 -0.188 0.000 0.814 295 A HN 0.512 nan 8.150 nan 0.000 0.444 296 A N -0.155 122.467 122.820 -0.330 0.000 1.930 296 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 296 A C 2.177 179.631 177.584 -0.217 0.000 1.175 296 A CA 1.329 53.198 52.037 -0.280 0.000 0.627 296 A CB -0.434 18.413 19.000 -0.256 0.000 0.815 296 A HN 0.549 nan 8.150 nan 0.000 0.443 297 R N -0.417 119.944 120.500 -0.231 0.000 2.159 297 R HA -0.037 4.303 4.340 -0.000 0.000 0.237 297 R C 1.490 177.634 176.300 -0.260 0.000 1.131 297 R CA 1.318 57.290 56.100 -0.213 0.000 0.982 297 R CB -0.405 29.775 30.300 -0.199 0.000 0.868 297 R HN 0.510 nan 8.270 nan 0.000 0.453 298 L N -0.826 120.181 121.223 -0.361 0.000 2.509 298 L HA 0.204 4.544 4.340 -0.000 0.000 0.222 298 L C 1.150 177.910 176.870 -0.184 0.000 1.123 298 L CA 0.348 55.010 54.840 -0.296 0.000 0.856 298 L CB 0.019 41.851 42.059 -0.378 0.000 0.985 298 L HN 0.401 nan 8.230 nan 0.000 0.456 299 G N 0.922 109.617 108.800 -0.175 0.000 2.176 299 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 299 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 299 G C 0.399 175.230 174.900 -0.115 0.000 1.024 299 G CA 0.193 45.216 45.100 -0.127 0.000 0.755 299 G HN 0.516 nan 8.290 nan 0.000 0.507 300 A N 0.465 123.201 122.820 -0.141 0.000 2.366 300 A HA 0.726 5.046 4.320 -0.000 0.000 0.249 300 A C -0.702 176.822 177.584 -0.100 0.000 1.084 300 A CA -0.535 51.440 52.037 -0.104 0.000 0.794 300 A CB 0.284 19.220 19.000 -0.106 0.000 1.034 300 A HN 0.369 nan 8.150 nan 0.000 0.491 301 P HA 0.086 nan 4.420 nan 0.000 0.267 301 P C 0.279 177.544 177.300 -0.059 0.000 1.200 301 P CA 0.341 63.409 63.100 -0.053 0.000 0.772 301 P CB 1.027 32.712 31.700 -0.024 0.000 0.855 302 S N -0.683 114.985 115.700 -0.053 0.000 2.733 302 S HA 0.193 4.663 4.470 -0.000 0.000 0.247 302 S C 0.452 175.093 174.600 0.068 0.000 1.043 302 S CA -0.142 58.043 58.200 -0.026 0.000 1.066 302 S CB -0.218 62.901 63.200 -0.134 0.000 1.045 302 S HN 0.626 nan 8.310 nan 0.000 0.586 303 S N 0.566 116.273 115.700 0.012 0.000 2.548 303 S HA 0.655 5.125 4.470 -0.000 0.000 0.286 303 S C 0.504 175.083 174.600 -0.034 0.000 1.098 303 S CA -0.911 57.278 58.200 -0.019 0.000 0.930 303 S CB 1.193 64.330 63.200 -0.104 0.000 1.070 303 S HN 0.167 nan 8.310 nan 0.000 0.480 304 L N 1.738 122.948 121.223 -0.022 0.000 2.201 304 L HA 0.028 4.368 4.340 -0.000 0.000 0.212 304 L C 2.942 179.817 176.870 0.008 0.000 1.105 304 L CA 1.342 56.203 54.840 0.034 0.000 0.775 304 L CB -0.865 41.273 42.059 0.132 0.000 0.913 304 L HN 0.953 nan 8.230 nan 0.000 0.440 305 A N 0.355 123.066 122.820 -0.181 0.000 1.940 305 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 305 A C 2.500 180.029 177.584 -0.092 0.000 1.176 305 A CA 1.700 53.602 52.037 -0.224 0.000 0.631 305 A CB -0.552 18.086 19.000 -0.603 0.000 0.814 305 A HN 0.396 nan 8.150 nan 0.000 0.446 306 A N -0.545 122.223 122.820 -0.087 0.000 2.067 306 A HA 0.138 4.458 4.320 -0.000 0.000 0.219 306 A C 1.802 179.379 177.584 -0.012 0.000 1.158 306 A CA 1.076 53.086 52.037 -0.045 0.000 0.661 306 A CB -0.435 18.539 19.000 -0.044 0.000 0.801 306 A HN 0.479 nan 8.150 nan 0.000 0.452 307 L N -1.437 119.787 121.223 0.002 0.000 2.591 307 L HA 0.234 4.574 4.340 -0.000 0.000 0.228 307 L C 1.564 178.456 176.870 0.036 0.000 1.133 307 L CA 0.508 55.361 54.840 0.022 0.000 0.880 307 L CB -0.285 41.791 42.059 0.027 0.000 1.033 307 L HN 0.536 nan 8.230 nan 0.000 0.450 308 G N 0.132 108.955 108.800 0.039 0.000 2.157 308 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 308 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 308 G C 0.242 175.190 174.900 0.081 0.000 0.982 308 G CA -0.052 45.080 45.100 0.052 0.000 0.650 308 G HN 0.098 nan 8.290 nan 0.000 0.527 309 V N 1.067 121.048 119.914 0.112 0.000 2.637 309 V HA 0.561 4.681 4.120 -0.000 0.000 0.296 309 V C 1.368 177.615 176.094 0.255 0.000 1.046 309 V CA 0.495 62.886 62.300 0.152 0.000 1.066 309 V CB 1.269 33.200 31.823 0.179 0.000 0.968 309 V HN 0.720 nan 8.190 nan 0.000 0.483 310 G N 2.527 111.412 108.800 0.142 0.000 2.437 310 G HA2 0.505 4.465 3.960 -0.000 0.000 0.319 310 G HA3 0.505 4.465 3.960 -0.000 0.000 0.319 310 G C 0.922 175.744 174.900 -0.131 0.000 1.158 310 G CA -0.043 45.130 45.100 0.120 0.000 0.899 310 G HN 0.993 nan 8.290 nan 0.000 0.502 311 A N 0.805 123.454 122.820 -0.285 0.000 1.986 311 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 311 A C 1.907 179.298 177.584 -0.322 0.000 1.171 311 A CA 2.223 53.889 52.037 -0.619 0.000 0.640 311 A CB -0.320 18.434 19.000 -0.410 0.000 0.811 311 A HN 0.668 nan 8.150 nan 0.000 0.451 312 D N -0.562 119.740 120.400 -0.164 0.000 2.363 312 D HA -0.074 4.566 4.640 -0.000 0.000 0.226 312 D C 0.483 176.726 176.300 -0.095 0.000 1.020 312 D CA 0.799 54.734 54.000 -0.108 0.000 0.892 312 D CB -0.429 40.335 40.800 -0.060 0.000 0.900 312 D HN 0.374 nan 8.370 nan 0.000 0.531 313 D N 0.126 120.461 120.400 -0.108 0.000 2.348 313 D HA 0.073 4.713 4.640 -0.000 0.000 0.211 313 D C 2.166 178.410 176.300 -0.093 0.000 0.998 313 D CA 0.057 54.011 54.000 -0.076 0.000 0.873 313 D CB 0.451 41.224 40.800 -0.045 0.000 0.925 313 D HN 0.298 nan 8.370 nan 0.000 0.524 314 L N 0.686 121.819 121.223 -0.151 0.000 2.072 314 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 314 L C 1.948 178.761 176.870 -0.094 0.000 1.079 314 L CA 0.874 55.629 54.840 -0.141 0.000 0.752 314 L CB -0.189 41.734 42.059 -0.226 0.000 0.906 314 L HN -0.144 nan 8.230 nan 0.000 0.436 315 D N -0.444 119.903 120.400 -0.089 0.000 2.097 315 D HA -0.031 4.609 4.640 -0.000 0.000 0.195 315 D C -1.220 175.053 176.300 -0.045 0.000 0.989 315 D CA 0.759 54.722 54.000 -0.061 0.000 0.827 315 D CB -1.372 39.395 40.800 -0.055 0.000 0.966 315 D HN 0.253 nan 8.370 nan 0.000 0.456 319 E N 1.041 121.231 120.200 -0.017 0.000 2.051 319 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 319 E C 1.770 178.369 176.600 -0.001 0.000 0.991 319 E CA 1.871 58.265 56.400 -0.010 0.000 0.799 319 E CB -0.341 29.352 29.700 -0.011 0.000 0.748 319 E HN 0.567 nan 8.360 nan 0.000 0.449 320 L N -0.148 121.075 121.223 0.001 0.000 2.083 320 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 320 L C 2.326 179.214 176.870 0.029 0.000 1.083 320 L CA 1.143 55.991 54.840 0.013 0.000 0.752 320 L CB -0.516 41.548 42.059 0.009 0.000 0.899 320 L HN 0.255 nan 8.230 nan 0.000 0.433 321 A N -0.652 122.182 122.820 0.023 0.000 2.121 321 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 321 A C 1.935 179.550 177.584 0.051 0.000 1.154 321 A CA 1.753 53.818 52.037 0.046 0.000 0.679 321 A CB -0.545 18.462 19.000 0.011 0.000 0.795 321 A HN 0.525 nan 8.150 nan 0.000 0.458 322 T N -4.355 110.209 114.554 0.016 0.000 3.085 322 T HA 0.554 4.904 4.350 -0.000 0.000 0.264 322 T C 1.499 176.199 174.700 0.001 0.000 1.019 322 T CA 0.614 62.708 62.100 -0.010 0.000 0.910 322 T CB 0.448 69.301 68.868 -0.025 0.000 1.059 322 T HN 0.358 nan 8.240 nan 0.000 0.542 323 A N 2.595 125.430 122.820 0.025 0.000 1.872 323 A HA 0.152 4.472 4.320 -0.000 0.000 0.214 323 A C 0.914 178.519 177.584 0.036 0.000 1.187 323 A CA 0.597 52.649 52.037 0.025 0.000 0.614 323 A CB -0.468 18.548 19.000 0.027 0.000 0.826 323 A HN 0.608 nan 8.150 nan 0.000 0.442 324 N N 0.714 119.456 118.700 0.069 0.000 2.476 324 N HA 0.465 5.205 4.740 -0.000 0.000 0.257 324 N C -3.037 172.543 175.510 0.116 0.000 0.970 324 N CA -1.297 51.809 53.050 0.095 0.000 0.938 324 N CB 1.297 39.853 38.487 0.116 0.000 1.144 324 N HN 0.112 nan 8.380 nan 0.000 0.500 325 P HA 0.077 nan 4.420 nan 0.000 0.271 325 P C -1.327 176.032 177.300 0.100 0.000 1.216 325 P CA 0.112 63.202 63.100 -0.017 0.000 0.771 325 P CB 0.229 31.928 31.700 -0.001 0.000 0.864 326 Y N -0.832 119.522 120.300 0.089 0.000 2.644 326 Y HA 0.634 5.184 4.550 -0.000 0.000 0.338 326 Y C -1.146 174.865 175.900 0.185 0.000 1.119 326 Y CA -1.813 56.372 58.100 0.141 0.000 1.060 326 Y CB 0.607 39.147 38.460 0.133 0.000 1.294 326 Y HN 0.322 nan 8.280 nan 0.000 0.472 327 W N 2.253 123.714 121.300 0.269 0.000 2.272 327 W HA 0.552 5.212 4.660 -0.000 0.000 0.318 327 W C -0.898 175.783 176.519 0.270 0.000 1.255 327 W CA -0.197 57.257 57.345 0.181 0.000 1.200 327 W CB 1.314 30.865 29.460 0.152 0.000 1.170 327 W HN 0.854 nan 8.180 nan 0.000 0.549 328 C N 8.603 127.497 119.300 -0.676 0.000 2.985 328 C HA 0.412 4.872 4.460 -0.000 0.000 0.314 328 C C -1.272 172.908 174.990 -1.351 0.000 1.215 328 C CA -1.898 56.733 59.018 -0.644 0.000 1.414 328 C CB 1.362 28.983 27.740 -0.198 0.000 1.842 328 C HN 0.633 nan 8.230 nan 0.000 0.477 329 P HA -0.087 nan 4.420 nan 0.000 0.219 329 P C -0.127 176.926 177.300 -0.411 0.000 1.146 329 P CA 1.087 63.786 63.100 -0.669 0.000 0.808 329 P CB 0.072 31.600 31.700 -0.286 0.000 0.779 330 R N -0.146 120.156 120.500 -0.329 0.000 2.343 330 R HA 0.378 4.718 4.340 -0.000 0.000 0.320 330 R C -2.682 173.536 176.300 -0.137 0.000 0.956 330 R CA -2.420 53.553 56.100 -0.212 0.000 0.836 330 R CB 0.922 31.086 30.300 -0.227 0.000 1.151 330 R HN -0.119 nan 8.270 nan 0.000 0.450 331 P HA -0.000 nan 4.420 nan 0.000 0.268 331 P C -0.480 176.816 177.300 -0.007 0.000 1.205 331 P CA -0.214 62.805 63.100 -0.135 0.000 0.771 331 P CB 0.427 32.061 31.700 -0.111 0.000 0.858 332 I N 2.905 123.415 120.570 -0.100 0.000 2.533 332 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 332 I C 0.890 176.989 176.117 -0.030 0.000 1.109 332 I CA 0.409 61.662 61.300 -0.079 0.000 1.412 332 I CB -0.705 37.122 38.000 -0.289 0.000 1.396 332 I HN 0.387 nan 8.210 nan 0.000 0.543 333 E N 6.083 126.317 120.200 0.058 0.000 2.275 333 E HA 0.159 4.509 4.350 -0.000 0.000 0.270 333 E C 0.343 176.965 176.600 0.036 0.000 0.882 333 E CA -0.523 55.898 56.400 0.035 0.000 0.758 333 E CB 2.217 31.943 29.700 0.044 0.000 1.195 333 E HN 0.572 nan 8.360 nan 0.000 0.419 334 K N 1.583 121.987 120.400 0.007 0.000 2.044 334 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 334 K C 1.719 178.327 176.600 0.013 0.000 1.049 334 K CA 2.594 58.882 56.287 0.001 0.000 0.927 334 K CB -0.104 32.392 32.500 -0.008 0.000 0.713 334 K HN 0.624 nan 8.250 nan 0.000 0.443 335 T N -1.664 112.900 114.554 0.017 0.000 2.788 335 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 335 T C 1.978 176.704 174.700 0.043 0.000 1.044 335 T CA 1.092 63.203 62.100 0.018 0.000 1.139 335 T CB -0.380 68.493 68.868 0.008 0.000 0.867 335 T HN 0.259 nan 8.240 nan 0.000 0.454 336 A N 1.472 124.342 122.820 0.083 0.000 1.968 336 A HA 0.179 4.498 4.320 -0.000 0.000 0.217 336 A C 2.382 180.094 177.584 0.213 0.000 1.169 336 A CA 0.978 53.114 52.037 0.165 0.000 0.638 336 A CB -0.559 18.572 19.000 0.218 0.000 0.812 336 A HN 0.487 nan 8.150 nan 0.000 0.446 337 I N -0.368 120.272 120.570 0.116 0.000 2.315 337 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 337 I C 2.452 178.569 176.117 -0.000 0.000 1.117 337 I CA 1.437 62.734 61.300 -0.005 0.000 1.404 337 I CB -1.147 36.811 38.000 -0.069 0.000 1.071 337 I HN 0.312 nan 8.210 nan 0.000 0.419 338 R N 1.770 122.274 120.500 0.006 0.000 2.091 338 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 338 R C 1.756 178.055 176.300 -0.001 0.000 1.136 338 R CA 1.719 57.813 56.100 -0.010 0.000 0.959 338 R CB -0.489 29.802 30.300 -0.015 0.000 0.856 338 R HN 0.293 nan 8.270 nan 0.000 0.437 339 D N 0.222 120.637 120.400 0.025 0.000 2.097 339 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 339 D C 1.930 178.252 176.300 0.037 0.000 0.989 339 D CA 1.319 55.339 54.000 0.032 0.000 0.827 339 D CB -0.380 40.450 40.800 0.050 0.000 0.966 339 D HN 0.269 nan 8.370 nan 0.000 0.456 340 L N 0.477 121.738 121.223 0.063 0.000 2.012 340 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 340 L C 2.346 179.195 176.870 -0.035 0.000 1.073 340 L CA 1.137 56.010 54.840 0.056 0.000 0.748 340 L CB -0.211 41.889 42.059 0.068 0.000 0.891 340 L HN 0.024 nan 8.230 nan 0.000 0.431 341 L N -0.547 120.657 121.223 -0.031 0.000 2.079 341 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 341 L C 2.646 179.509 176.870 -0.012 0.000 1.081 341 L CA 1.294 56.111 54.840 -0.037 0.000 0.752 341 L CB -0.474 41.561 42.059 -0.040 0.000 0.896 341 L HN 0.399 nan 8.230 nan 0.000 0.433 342 Q N -0.123 119.672 119.800 -0.008 0.000 2.079 342 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 342 Q C 2.352 178.386 176.000 0.057 0.000 0.974 342 Q CA 1.424 57.251 55.803 0.040 0.000 0.840 342 Q CB 0.053 28.802 28.738 0.018 0.000 0.898 342 Q HN 0.180 nan 8.270 nan 0.000 0.430 343 R N -0.172 120.309 120.500 -0.032 0.000 2.081 343 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 343 R C 2.124 178.254 176.300 -0.283 0.000 1.131 343 R CA 1.359 57.401 56.100 -0.097 0.000 0.960 343 R CB -1.258 29.001 30.300 -0.068 0.000 0.856 343 R HN 0.384 nan 8.270 nan 0.000 0.436 344 A N 0.486 123.008 122.820 -0.496 0.000 1.933 344 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 344 A C 2.051 179.598 177.584 -0.062 0.000 1.175 344 A CA 1.067 52.841 52.037 -0.438 0.000 0.628 344 A CB -0.643 18.180 19.000 -0.294 0.000 0.814 344 A HN 0.311 nan 8.150 nan 0.000 0.444 345 F N 0.979 120.858 119.950 -0.119 0.000 2.134 345 F HA -0.121 4.405 4.527 -0.000 0.000 0.299 345 F C 2.038 177.825 175.800 -0.021 0.000 1.097 345 F CA 2.098 60.067 58.000 -0.052 0.000 1.264 345 F CB -0.210 38.763 39.000 -0.045 0.000 1.001 345 F HN 0.345 nan 8.300 nan 0.000 0.479 346 E N -0.202 119.983 120.200 -0.025 0.000 2.274 346 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 346 E C 1.499 178.072 176.600 -0.044 0.000 0.996 346 E CA 0.607 56.962 56.400 -0.074 0.000 0.840 346 E CB -0.410 29.316 29.700 0.042 0.000 0.772 346 E HN 0.546 nan 8.360 nan 0.000 0.491 347 G N 1.129 109.942 108.800 0.023 0.000 2.221 347 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.265 347 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.265 347 G C 0.207 175.281 174.900 0.290 0.000 1.041 347 G CA 0.105 45.314 45.100 0.183 0.000 0.807 347 G HN 0.458 nan 8.290 nan 0.000 0.502 348 A N -0.328 122.594 122.820 0.170 0.000 2.407 348 A HA 0.665 4.985 4.320 -0.000 0.000 0.248 348 A C 0.904 178.367 177.584 -0.201 0.000 1.082 348 A CA 0.314 52.375 52.037 0.040 0.000 0.785 348 A CB 0.304 19.319 19.000 0.026 0.000 1.020 348 A HN 0.830 nan 8.150 nan 0.000 0.489 349 R N 2.185 122.292 120.500 -0.654 0.000 2.401 349 R HA 0.268 4.608 4.340 -0.000 0.000 0.299 349 R C -2.421 173.573 176.300 -0.510 0.000 1.064 349 R CA -1.201 54.148 56.100 -1.251 0.000 1.000 349 R CB 0.068 29.786 30.300 -0.970 0.000 0.973 349 R HN 0.446 nan 8.270 nan 0.000 0.438 350 P HA -0.022 nan 4.420 nan 0.000 0.266 350 P C -0.742 176.480 177.300 -0.130 0.000 1.195 350 P CA 0.087 63.089 63.100 -0.164 0.000 0.768 350 P CB 0.828 32.429 31.700 -0.164 0.000 0.838 351 A N 0.000 122.783 122.820 -0.062 0.000 2.254 351 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 351 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 351 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 351 A HN 0.000 nan 8.150 nan 0.000 0.486