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 2vnw_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL TKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFXEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.635 174.600 0.058 0.000 1.055 14 S CA 0.000 58.218 58.200 0.030 0.000 1.107 14 S CB 0.000 63.213 63.200 0.021 0.000 0.593 15 V N 1.370 121.302 119.914 0.030 0.000 2.324 15 V HA -0.198 4.345 4.120 0.706 0.000 0.250 15 V C 2.679 178.845 176.094 0.119 0.000 1.060 15 V CA 2.537 64.875 62.300 0.063 0.000 1.042 15 V CB -1.086 30.738 31.823 0.001 0.000 0.650 15 V HN 0.931 nan 8.190 nan 0.000 0.450 16 K N 0.005 120.442 120.400 0.062 0.000 2.103 16 K HA -0.193 4.550 4.320 0.706 0.000 0.207 16 K C 2.220 178.853 176.600 0.056 0.000 1.048 16 K CA 1.662 57.977 56.287 0.047 0.000 0.930 16 K CB -0.281 32.231 32.500 0.020 0.000 0.716 16 K HN 0.600 nan 8.250 nan 0.000 0.444 17 E N -1.012 119.230 120.200 0.070 0.000 2.046 17 E HA -0.169 4.604 4.350 0.706 0.000 0.190 17 E C 1.875 178.529 176.600 0.090 0.000 0.982 17 E CA 0.876 57.316 56.400 0.066 0.000 0.800 17 E CB -0.178 29.561 29.700 0.065 0.000 0.756 17 E HN 0.295 nan 8.360 nan 0.000 0.449 18 F N 1.556 121.507 119.950 0.002 0.000 2.095 18 F HA -0.218 4.728 4.527 0.697 0.000 0.298 18 F C 1.936 177.767 175.800 0.051 0.000 1.104 18 F CA 1.485 59.495 58.000 0.016 0.000 1.232 18 F CB -0.203 38.781 39.000 -0.026 0.000 0.987 18 F HN -0.006 nan 8.300 nan 0.000 0.475 19 L N -0.196 121.060 121.223 0.055 0.000 2.093 19 L HA -0.138 4.625 4.340 0.706 0.000 0.208 19 L C 2.818 179.624 176.870 -0.108 0.000 1.085 19 L CA 1.010 55.824 54.840 -0.042 0.000 0.755 19 L CB -1.213 40.889 42.059 0.073 0.000 0.904 19 L HN 0.269 nan 8.230 nan 0.000 0.435 20 A N -0.260 122.525 122.820 -0.058 0.000 1.933 20 A HA -0.210 4.534 4.320 0.706 0.000 0.218 20 A C 2.418 179.964 177.584 -0.065 0.000 1.175 20 A CA 1.526 53.532 52.037 -0.051 0.000 0.628 20 A CB -0.350 18.637 19.000 -0.022 0.000 0.814 20 A HN 0.147 nan 8.150 nan 0.000 0.444 21 K N 0.104 120.449 120.400 -0.092 0.000 2.057 21 K HA -0.010 4.733 4.320 0.706 0.000 0.206 21 K C 2.183 178.718 176.600 -0.108 0.000 1.050 21 K CA 1.410 57.644 56.287 -0.089 0.000 0.935 21 K CB -0.610 31.831 32.500 -0.097 0.000 0.715 21 K HN 0.352 nan 8.250 nan 0.000 0.439 22 A N 1.335 124.024 122.820 -0.218 0.000 1.933 22 A HA -0.187 4.557 4.320 0.706 0.000 0.218 22 A C 2.195 179.768 177.584 -0.018 0.000 1.175 22 A CA 1.926 53.887 52.037 -0.127 0.000 0.628 22 A CB -0.412 18.479 19.000 -0.181 0.000 0.814 22 A HN 0.381 nan 8.150 nan 0.000 0.444 23 K N -0.313 120.044 120.400 -0.071 0.000 2.097 23 K HA -0.194 4.550 4.320 0.706 0.000 0.206 23 K C 2.132 178.775 176.600 0.071 0.000 1.049 23 K CA 1.515 57.788 56.287 -0.023 0.000 0.933 23 K CB -0.144 32.310 32.500 -0.076 0.000 0.717 23 K HN 0.666 nan 8.250 nan 0.000 0.442 24 E N 0.627 120.847 120.200 0.033 0.000 2.085 24 E HA -0.246 4.528 4.350 0.706 0.000 0.194 24 E C 1.125 177.765 176.600 0.067 0.000 0.994 24 E CA 1.766 58.192 56.400 0.043 0.000 0.801 24 E CB -0.010 29.701 29.700 0.018 0.000 0.743 24 E HN 0.297 nan 8.360 nan 0.000 0.453 25 D N -0.013 120.431 120.400 0.074 0.000 2.097 25 D HA -0.155 4.909 4.640 0.706 0.000 0.195 25 D C 1.674 178.053 176.300 0.132 0.000 0.989 25 D CA 0.941 54.995 54.000 0.090 0.000 0.827 25 D CB -0.556 40.301 40.800 0.095 0.000 0.966 25 D HN 0.246 nan 8.370 nan 0.000 0.456 26 F N 1.218 121.190 119.950 0.036 0.000 2.102 26 F HA -0.102 4.847 4.527 0.704 0.000 0.298 26 F C 2.103 177.963 175.800 0.100 0.000 1.105 26 F CA 1.143 59.178 58.000 0.058 0.000 1.239 26 F CB -0.304 38.684 39.000 -0.020 0.000 0.991 26 F HN -0.122 nan 8.300 nan 0.000 0.474 27 L N 0.156 121.450 121.223 0.118 0.000 2.083 27 L HA -0.224 4.539 4.340 0.706 0.000 0.209 27 L C 2.532 179.419 176.870 0.029 0.000 1.083 27 L CA 1.515 56.395 54.840 0.067 0.000 0.752 27 L CB -0.704 41.435 42.059 0.133 0.000 0.899 27 L HN 0.128 nan 8.230 nan 0.000 0.433 28 K N 0.338 120.746 120.400 0.013 0.000 2.026 28 K HA -0.193 4.550 4.320 0.706 0.000 0.208 28 K C 2.149 178.726 176.600 -0.039 0.000 1.048 28 K CA 1.476 57.763 56.287 -0.000 0.000 0.929 28 K CB 0.099 32.603 32.500 0.007 0.000 0.713 28 K HN 0.208 nan 8.250 nan 0.000 0.439 29 K N -0.375 119.979 120.400 -0.076 0.000 2.103 29 K HA -0.151 4.592 4.320 0.706 0.000 0.204 29 K C 1.900 178.404 176.600 -0.159 0.000 1.052 29 K CA 1.127 57.348 56.287 -0.110 0.000 0.945 29 K CB -0.250 32.190 32.500 -0.100 0.000 0.722 29 K HN 0.386 nan 8.250 nan 0.000 0.443 30 W N 2.544 123.552 121.300 -0.487 0.000 2.338 30 W HA -0.226 4.856 4.660 0.703 0.000 0.304 30 W C 1.066 177.452 176.519 -0.222 0.000 1.212 30 W CA 1.496 58.559 57.345 -0.471 0.000 1.264 30 W CB 0.144 29.182 29.460 -0.705 0.000 1.142 30 W HN 0.051 nan 8.180 nan 0.000 0.512 31 E N -0.043 120.096 120.200 -0.101 0.000 2.285 31 E HA -0.111 4.662 4.350 0.706 0.000 0.194 31 E C 0.120 176.623 176.600 -0.161 0.000 0.997 31 E CA 0.809 57.124 56.400 -0.141 0.000 0.845 31 E CB -0.485 29.221 29.700 0.011 0.000 0.782 31 E HN 0.155 nan 8.360 nan 0.000 0.491 32 N N 0.753 119.369 118.700 -0.140 0.000 2.790 32 N HA 0.181 5.345 4.740 0.706 0.000 0.256 32 N C -2.903 172.531 175.510 -0.126 0.000 1.409 32 N CA -1.924 51.056 53.050 -0.116 0.000 0.799 32 N CB 0.860 39.306 38.487 -0.068 0.000 1.170 32 N HN -0.245 nan 8.380 nan 0.000 0.507 33 P HA 0.177 nan 4.420 nan 0.000 0.268 33 P C -0.561 176.672 177.300 -0.113 0.000 1.205 33 P CA -0.284 62.718 63.100 -0.162 0.000 0.771 33 P CB 0.689 32.260 31.700 -0.215 0.000 0.858 34 A N 3.133 125.895 122.820 -0.097 0.000 2.498 34 A HA 0.250 4.993 4.320 0.706 0.000 0.239 34 A C 0.053 177.594 177.584 -0.071 0.000 1.068 34 A CA 0.369 52.368 52.037 -0.063 0.000 0.766 34 A CB -0.245 18.724 19.000 -0.051 0.000 1.003 34 A HN 0.606 nan 8.150 nan 0.000 0.497 35 Q N 1.025 120.815 119.800 -0.017 0.000 2.284 35 Q HA 0.371 5.135 4.340 0.706 0.000 0.269 35 Q C -0.683 175.370 176.000 0.089 0.000 1.026 35 Q CA -0.566 55.245 55.803 0.013 0.000 0.831 35 Q CB 1.180 29.923 28.738 0.009 0.000 1.322 35 Q HN 0.946 nan 8.270 nan 0.000 0.419 36 N N 1.348 120.148 118.700 0.166 0.000 2.726 36 N HA -0.151 5.012 4.740 0.706 0.000 0.253 36 N C -0.275 175.349 175.510 0.190 0.000 1.059 36 N CA 1.399 54.580 53.050 0.219 0.000 0.701 36 N CB -0.934 37.651 38.487 0.164 0.000 0.899 36 N HN 0.738 nan 8.380 nan 0.000 0.548 37 T N -2.897 111.807 114.554 0.250 0.000 3.086 37 T HA 0.690 5.463 4.350 0.706 0.000 0.250 37 T C 0.682 175.535 174.700 0.255 0.000 1.074 37 T CA 0.468 62.719 62.100 0.252 0.000 0.988 37 T CB 0.520 69.557 68.868 0.282 0.000 0.988 37 T HN 0.664 nan 8.240 nan 0.000 0.530 38 A N 0.275 123.176 122.820 0.135 0.000 2.524 38 A HA 0.762 5.506 4.320 0.706 0.000 0.303 38 A C -1.663 175.526 177.584 -0.658 0.000 1.195 38 A CA -1.022 50.882 52.037 -0.222 0.000 0.651 38 A CB 0.961 19.783 19.000 -0.297 0.000 1.323 38 A HN 0.538 nan 8.150 nan 0.000 0.479 39 H N -1.458 117.009 119.070 -1.004 0.000 2.961 39 H HA 0.527 5.507 4.556 0.706 0.000 0.371 39 H C 0.470 175.273 175.328 -0.875 0.000 1.190 39 H CA -0.595 54.824 56.048 -1.048 0.000 1.138 39 H CB 1.315 30.812 29.762 -0.441 0.000 1.816 39 H HN 0.625 nan 8.280 nan 0.000 0.551 40 L N 2.002 122.758 121.223 -0.778 0.000 2.043 40 L HA -0.148 4.616 4.340 0.706 0.000 0.212 40 L C 1.179 178.115 176.870 0.109 0.000 1.075 40 L CA 2.683 57.409 54.840 -0.190 0.000 0.752 40 L CB -0.645 41.241 42.059 -0.288 0.000 0.891 40 L HN 0.917 nan 8.230 nan 0.000 0.432 41 D N -2.351 118.174 120.400 0.209 0.000 2.363 41 D HA -0.140 4.923 4.640 0.706 0.000 0.226 41 D C 1.595 177.866 176.300 -0.047 0.000 1.020 41 D CA 0.345 54.395 54.000 0.083 0.000 0.892 41 D CB -0.423 40.407 40.800 0.050 0.000 0.900 41 D HN 0.511 nan 8.370 nan 0.000 0.531 42 Q N -0.688 119.029 119.800 -0.139 0.000 2.482 42 Q HA 0.129 4.892 4.340 0.706 0.000 0.209 42 Q C -0.546 175.100 176.000 -0.589 0.000 0.961 42 Q CA 0.343 55.890 55.803 -0.427 0.000 0.945 42 Q CB 0.134 28.507 28.738 -0.609 0.000 1.012 42 Q HN 0.342 nan 8.270 nan 0.000 0.515 43 F N 0.090 120.035 119.950 -0.008 0.000 2.540 43 F HA 0.278 5.229 4.527 0.706 0.000 0.317 43 F C -0.049 175.764 175.800 0.022 0.000 1.104 43 F CA -1.204 56.824 58.000 0.045 0.000 0.913 43 F CB 1.632 40.679 39.000 0.079 0.000 1.170 43 F HN -0.190 nan 8.300 nan 0.000 0.450 44 E N 3.800 124.115 120.200 0.191 0.000 2.200 44 E HA 0.320 5.094 4.350 0.706 0.000 0.283 44 E C -0.638 176.046 176.600 0.140 0.000 1.015 44 E CA -0.671 55.801 56.400 0.120 0.000 0.819 44 E CB 0.752 30.491 29.700 0.064 0.000 1.081 44 E HN 0.571 nan 8.360 nan 0.000 0.397 45 R N 4.600 125.164 120.500 0.107 0.000 2.308 45 R HA 0.283 5.046 4.340 0.706 0.000 0.305 45 R C 0.581 176.916 176.300 0.058 0.000 1.053 45 R CA -0.044 56.105 56.100 0.082 0.000 0.957 45 R CB 0.870 31.211 30.300 0.070 0.000 1.022 45 R HN 0.660 nan 8.270 nan 0.000 0.461 46 I N 1.018 121.612 120.570 0.039 0.000 3.366 46 I HA 0.111 4.705 4.170 0.706 0.000 0.267 46 I C 0.390 176.510 176.117 0.005 0.000 1.149 46 I CA 0.342 61.657 61.300 0.025 0.000 1.436 46 I CB 0.434 38.449 38.000 0.025 0.000 1.379 46 I HN 0.423 nan 8.210 nan 0.000 0.460 47 K N 0.176 120.561 120.400 -0.025 0.000 2.562 47 K HA 0.307 5.050 4.320 0.706 0.000 0.267 47 K C -1.202 175.371 176.600 -0.044 0.000 0.938 47 K CA -0.472 55.803 56.287 -0.020 0.000 0.840 47 K CB 1.983 34.466 32.500 -0.028 0.000 1.390 47 K HN -0.206 nan 8.250 nan 0.000 0.428 48 T N 4.392 118.943 114.554 -0.005 0.000 2.761 48 T HA 0.225 4.998 4.350 0.706 0.000 0.296 48 T C 1.015 175.690 174.700 -0.042 0.000 0.934 48 T CA -0.224 61.849 62.100 -0.044 0.000 1.091 48 T CB 0.342 69.196 68.868 -0.024 0.000 0.896 48 T HN 0.463 nan 8.240 nan 0.000 0.515 49 L N 2.283 123.414 121.223 -0.153 0.000 2.554 49 L HA 0.403 5.166 4.340 0.706 0.000 0.225 49 L C 1.282 178.102 176.870 -0.085 0.000 1.104 49 L CA -0.167 54.585 54.840 -0.146 0.000 0.866 49 L CB 0.128 41.978 42.059 -0.349 0.000 1.047 49 L HN 0.762 nan 8.230 nan 0.000 0.468 50 G N -1.284 107.257 108.800 -0.432 0.000 2.519 50 G HA2 0.413 4.797 3.960 0.706 0.000 0.292 50 G HA3 0.413 4.797 3.960 0.706 0.000 0.292 50 G C -1.639 172.933 174.900 -0.548 0.000 1.507 50 G CA -0.239 44.518 45.100 -0.572 0.000 0.806 50 G HN -0.280 nan 8.290 nan 0.000 0.523 51 T N -1.372 112.893 114.554 -0.482 0.000 2.887 51 T HA 0.935 5.708 4.350 0.706 0.000 0.292 51 T C 0.231 174.831 174.700 -0.167 0.000 1.087 51 T CA 0.530 62.464 62.100 -0.278 0.000 1.009 51 T CB 1.795 70.523 68.868 -0.233 0.000 1.203 51 T HN 1.909 nan 8.240 nan 0.000 0.518 52 G N 0.128 108.833 108.800 -0.158 0.000 2.554 52 G HA2 0.419 4.802 3.960 0.706 0.000 0.306 52 G HA3 0.419 4.802 3.960 0.706 0.000 0.306 52 G C 0.570 175.306 174.900 -0.274 0.000 1.320 52 G CA 0.066 45.043 45.100 -0.205 0.000 0.800 52 G HN 0.554 nan 8.290 nan 0.000 0.481 53 S N -0.735 114.672 115.700 -0.489 0.000 2.402 53 S HA 0.032 4.926 4.470 0.706 0.000 0.229 53 S C 1.426 175.753 174.600 -0.456 0.000 1.021 53 S CA 1.515 59.395 58.200 -0.533 0.000 0.974 53 S CB -0.309 62.478 63.200 -0.687 0.000 0.800 53 S HN 0.399 nan 8.310 nan 0.000 0.484 54 F N 0.386 120.306 119.950 -0.051 0.000 2.695 54 F HA 0.535 5.484 4.527 0.703 0.000 0.303 54 F C 1.393 177.131 175.800 -0.105 0.000 1.091 54 F CA -0.080 57.874 58.000 -0.077 0.000 1.300 54 F CB -0.118 38.823 39.000 -0.098 0.000 1.071 54 F HN 0.255 nan 8.300 nan 0.000 0.578 55 G N 0.630 109.419 108.800 -0.018 0.000 2.451 55 G HA2 0.302 4.685 3.960 0.706 0.000 0.083 55 G HA3 0.302 4.685 3.960 0.706 0.000 0.083 55 G C -0.971 173.882 174.900 -0.079 0.000 1.107 55 G CA -0.504 44.569 45.100 -0.045 0.000 1.117 55 G HN 0.190 nan 8.290 nan 0.000 0.454 56 R N -1.147 119.305 120.500 -0.081 0.000 2.762 56 R HA 0.747 5.511 4.340 0.706 0.000 0.271 56 R C -1.818 174.431 176.300 -0.084 0.000 1.038 56 R CA -0.578 55.457 56.100 -0.107 0.000 0.906 56 R CB 1.156 31.385 30.300 -0.119 0.000 1.259 56 R HN 0.904 nan 8.270 nan 0.000 0.457 57 V N 1.568 121.424 119.914 -0.098 0.000 2.540 57 V HA 0.524 5.067 4.120 0.706 0.000 0.302 57 V C -0.066 175.980 176.094 -0.079 0.000 1.035 57 V CA -0.681 61.584 62.300 -0.058 0.000 0.873 57 V CB 1.649 33.460 31.823 -0.019 0.000 0.992 57 V HN 0.579 nan 8.190 nan 0.000 0.428 58 M N 4.467 124.033 119.600 -0.056 0.000 2.528 58 M HA 0.534 5.437 4.480 0.706 0.000 0.321 58 M C -0.942 175.304 176.300 -0.090 0.000 1.153 58 M CA -0.984 54.274 55.300 -0.071 0.000 0.951 58 M CB 2.238 34.819 32.600 -0.032 0.000 1.705 58 M HN 0.458 nan 8.290 nan 0.000 0.451 59 L N 3.858 124.980 121.223 -0.167 0.000 2.410 59 L HA 0.478 5.242 4.340 0.706 0.000 0.273 59 L C -0.648 176.179 176.870 -0.071 0.000 1.144 59 L CA -0.003 54.687 54.840 -0.249 0.000 0.863 59 L CB 0.545 42.346 42.059 -0.430 0.000 1.140 59 L HN 0.547 nan 8.230 nan 0.000 0.463 60 V N 2.289 122.220 119.914 0.028 0.000 3.102 60 V HA 0.661 5.204 4.120 0.706 0.000 0.312 60 V C -0.784 175.452 176.094 0.236 0.000 1.135 60 V CA -1.100 61.290 62.300 0.149 0.000 1.022 60 V CB 1.832 33.751 31.823 0.160 0.000 1.056 60 V HN 0.818 nan 8.190 nan 0.000 0.436 61 K N 1.398 121.929 120.400 0.218 0.000 2.323 61 K HA 0.395 5.138 4.320 0.706 0.000 0.259 61 K C -0.708 176.030 176.600 0.230 0.000 0.947 61 K CA -0.624 55.698 56.287 0.058 0.000 0.819 61 K CB 1.029 33.457 32.500 -0.119 0.000 1.109 61 K HN 1.091 nan 8.250 nan 0.000 0.429 62 H N 6.010 125.166 119.070 0.144 0.000 2.878 62 H HA 0.051 5.031 4.556 0.707 0.000 0.290 62 H C 0.859 176.100 175.328 -0.145 0.000 1.065 62 H CA -0.026 56.008 56.048 -0.024 0.000 1.477 62 H CB 0.829 30.733 29.762 0.237 0.000 1.484 62 H HN 0.687 nan 8.280 nan 0.000 0.504 63 M N 3.331 122.671 119.600 -0.433 0.000 2.175 63 M HA -0.157 4.747 4.480 0.706 0.000 0.264 63 M C 2.093 178.168 176.300 -0.375 0.000 1.063 63 M CA 1.230 56.332 55.300 -0.331 0.000 1.119 63 M CB 0.029 32.466 32.600 -0.271 0.000 1.377 63 M HN 0.675 nan 8.290 nan 0.000 0.415 64 E N -0.367 119.466 120.200 -0.612 0.000 2.150 64 E HA -0.155 4.618 4.350 0.706 0.000 0.193 64 E C 1.712 178.165 176.600 -0.246 0.000 0.985 64 E CA 2.022 58.171 56.400 -0.419 0.000 0.814 64 E CB -0.842 28.586 29.700 -0.453 0.000 0.752 64 E HN 0.602 nan 8.360 nan 0.000 0.466 65 T N -3.919 110.503 114.554 -0.220 0.000 2.971 65 T HA 0.402 5.176 4.350 0.706 0.000 0.252 65 T C 1.599 176.269 174.700 -0.050 0.000 1.022 65 T CA 0.508 62.586 62.100 -0.036 0.000 0.980 65 T CB 0.475 69.427 68.868 0.141 0.000 1.044 65 T HN 0.312 nan 8.240 nan 0.000 0.501 66 G N 2.221 110.958 108.800 -0.105 0.000 2.175 66 G HA2 -0.279 4.105 3.960 0.706 0.000 0.265 66 G HA3 -0.279 4.105 3.960 0.706 0.000 0.265 66 G C -0.033 174.752 174.900 -0.192 0.000 0.979 66 G CA 0.059 45.077 45.100 -0.137 0.000 0.663 66 G HN 0.616 nan 8.290 nan 0.000 0.533 67 N N 1.018 119.654 118.700 -0.107 0.000 2.492 67 N HA 0.239 5.403 4.740 0.706 0.000 0.260 67 N C 0.198 175.460 175.510 -0.413 0.000 1.215 67 N CA 0.226 53.138 53.050 -0.230 0.000 0.923 67 N CB 0.242 38.582 38.487 -0.244 0.000 1.092 67 N HN 0.359 nan 8.380 nan 0.000 0.448 68 H N 1.727 120.636 119.070 -0.268 0.000 2.502 68 H HA 0.293 5.271 4.556 0.704 0.000 0.327 68 H C -0.447 174.652 175.328 -0.381 0.000 1.099 68 H CA 0.236 56.159 56.048 -0.209 0.000 1.323 68 H CB 0.684 30.386 29.762 -0.100 0.000 1.450 68 H HN 0.460 nan 8.280 nan 0.000 0.502 69 Y N -0.574 119.868 120.300 0.237 0.000 2.638 69 Y HA 0.472 5.441 4.550 0.698 0.000 0.339 69 Y C -0.124 175.830 175.900 0.090 0.000 1.084 69 Y CA -1.171 57.052 58.100 0.206 0.000 1.068 69 Y CB 1.362 39.949 38.460 0.212 0.000 1.294 69 Y HN 0.662 nan 8.280 nan 0.000 0.480 70 A N 2.125 125.141 122.820 0.326 0.000 2.260 70 A HA 0.645 5.389 4.320 0.706 0.000 0.314 70 A C -0.803 176.842 177.584 0.102 0.000 1.257 70 A CA -0.556 51.587 52.037 0.178 0.000 0.871 70 A CB 0.157 19.302 19.000 0.242 0.000 1.166 70 A HN 0.772 nan 8.150 nan 0.000 0.522 71 M N 3.580 123.192 119.600 0.021 0.000 2.101 71 M HA 0.352 5.255 4.480 0.706 0.000 0.340 71 M C -0.312 175.975 176.300 -0.020 0.000 1.057 71 M CA -0.412 54.862 55.300 -0.042 0.000 0.984 71 M CB 0.708 33.242 32.600 -0.110 0.000 1.560 71 M HN 0.671 nan 8.290 nan 0.000 0.435 72 K N 5.732 126.120 120.400 -0.020 0.000 2.258 72 K HA 0.506 5.249 4.320 0.706 0.000 0.284 72 K C -1.534 175.016 176.600 -0.084 0.000 1.051 72 K CA -0.268 56.002 56.287 -0.028 0.000 0.923 72 K CB 0.657 33.159 32.500 0.003 0.000 1.046 72 K HN 0.731 nan 8.250 nan 0.000 0.474 73 I N 6.251 126.754 120.570 -0.112 0.000 2.389 73 I HA 0.285 4.878 4.170 0.706 0.000 0.288 73 I C -0.759 175.217 176.117 -0.234 0.000 0.999 73 I CA -0.723 60.429 61.300 -0.246 0.000 1.129 73 I CB 1.328 39.238 38.000 -0.151 0.000 1.288 73 I HN 0.406 nan 8.210 nan 0.000 0.444 74 L N 5.059 126.066 121.223 -0.359 0.000 2.341 74 L HA 0.450 5.213 4.340 0.706 0.000 0.278 74 L C -0.347 176.307 176.870 -0.360 0.000 1.005 74 L CA -0.740 53.950 54.840 -0.250 0.000 0.818 74 L CB 1.821 43.714 42.059 -0.277 0.000 1.259 74 L HN 0.537 nan 8.230 nan 0.000 0.418 75 D N 3.011 123.295 120.400 -0.194 0.000 2.325 75 D HA 0.067 5.130 4.640 0.706 0.000 0.251 75 D C 0.795 176.946 176.300 -0.249 0.000 1.196 75 D CA -0.011 53.871 54.000 -0.197 0.000 0.866 75 D CB 1.334 42.091 40.800 -0.071 0.000 1.101 75 D HN 0.467 nan 8.370 nan 0.000 0.476 76 K N 2.520 122.706 120.400 -0.357 0.000 2.074 76 K HA -0.213 4.530 4.320 0.706 0.000 0.209 76 K C 1.918 178.477 176.600 -0.069 0.000 1.048 76 K CA 1.368 57.421 56.287 -0.389 0.000 0.926 76 K CB 0.154 32.431 32.500 -0.370 0.000 0.713 76 K HN 0.560 nan 8.250 nan 0.000 0.444 77 Q N 0.660 120.437 119.800 -0.037 0.000 2.084 77 Q HA -0.158 4.606 4.340 0.706 0.000 0.202 77 Q C 1.981 178.003 176.000 0.037 0.000 0.978 77 Q CA 1.406 57.220 55.803 0.019 0.000 0.844 77 Q CB -0.033 28.711 28.738 0.010 0.000 0.898 77 Q HN 0.272 nan 8.270 nan 0.000 0.426 78 K N 0.085 120.508 120.400 0.039 0.000 2.097 78 K HA -0.100 4.644 4.320 0.706 0.000 0.205 78 K C 2.135 178.830 176.600 0.158 0.000 1.050 78 K CA 1.182 57.545 56.287 0.127 0.000 0.938 78 K CB -0.090 32.516 32.500 0.177 0.000 0.718 78 K HN 0.030 nan 8.250 nan 0.000 0.442 79 V N 1.296 121.170 119.914 -0.066 0.000 2.287 79 V HA -0.239 4.304 4.120 0.706 0.000 0.248 79 V C 2.336 178.401 176.094 -0.048 0.000 1.053 79 V CA 1.569 63.656 62.300 -0.356 0.000 1.027 79 V CB -0.397 31.143 31.823 -0.472 0.000 0.646 79 V HN 0.075 nan 8.190 nan 0.000 0.447 80 V N -0.377 119.569 119.914 0.053 0.000 2.295 80 V HA -0.293 4.250 4.120 0.706 0.000 0.246 80 V C 2.417 178.538 176.094 0.046 0.000 1.049 80 V CA 2.135 64.462 62.300 0.045 0.000 1.024 80 V CB -0.734 31.121 31.823 0.054 0.000 0.648 80 V HN 0.515 nan 8.190 nan 0.000 0.447 81 K N -0.350 120.091 120.400 0.067 0.000 2.147 81 K HA -0.075 4.668 4.320 0.706 0.000 0.205 81 K C 1.826 178.487 176.600 0.101 0.000 1.049 81 K CA 1.221 57.553 56.287 0.075 0.000 0.936 81 K CB -0.197 32.350 32.500 0.080 0.000 0.722 81 K HN 0.365 nan 8.250 nan 0.000 0.446 82 L N 0.733 122.049 121.223 0.155 0.000 2.591 82 L HA 0.044 4.807 4.340 0.706 0.000 0.228 82 L C -0.123 176.855 176.870 0.179 0.000 1.133 82 L CA 0.189 55.158 54.840 0.215 0.000 0.880 82 L CB -0.049 42.265 42.059 0.425 0.000 1.033 82 L HN 0.144 nan 8.230 nan 0.000 0.450 83 K N 0.182 120.642 120.400 0.100 0.000 3.096 83 K HA -0.215 4.528 4.320 0.706 0.000 0.266 83 K C 0.117 176.749 176.600 0.052 0.000 1.043 83 K CA 0.204 56.522 56.287 0.051 0.000 0.758 83 K CB -1.124 31.404 32.500 0.046 0.000 1.260 83 K HN 0.326 nan 8.250 nan 0.000 0.481 84 Q N -0.519 119.313 119.800 0.052 0.000 2.157 84 Q HA 0.247 5.010 4.340 0.706 0.000 0.229 84 Q C 1.452 177.449 176.000 -0.004 0.000 0.827 84 Q CA -0.025 55.820 55.803 0.070 0.000 1.055 84 Q CB 0.296 29.108 28.738 0.124 0.000 1.157 84 Q HN 0.463 nan 8.270 nan 0.000 0.482 85 I N 0.356 120.902 120.570 -0.040 0.000 2.090 85 I HA -0.302 4.292 4.170 0.706 0.000 0.236 85 I C 2.325 178.436 176.117 -0.011 0.000 1.064 85 I CA 1.434 62.696 61.300 -0.063 0.000 1.324 85 I CB 0.008 37.841 38.000 -0.278 0.000 1.044 85 I HN 0.170 nan 8.210 nan 0.000 0.399 86 E N 0.576 120.739 120.200 -0.061 0.000 2.085 86 E HA -0.250 4.524 4.350 0.706 0.000 0.194 86 E C 2.080 178.757 176.600 0.127 0.000 0.994 86 E CA 1.730 58.127 56.400 -0.006 0.000 0.801 86 E CB -0.240 29.422 29.700 -0.064 0.000 0.743 86 E HN 0.532 nan 8.360 nan 0.000 0.453 87 H N -1.522 117.624 119.070 0.127 0.000 2.422 87 H HA -0.079 4.902 4.556 0.708 0.000 0.298 87 H C 1.809 177.228 175.328 0.153 0.000 1.098 87 H CA 1.386 57.535 56.048 0.169 0.000 1.315 87 H CB 0.180 30.077 29.762 0.225 0.000 1.382 87 H HN 0.159 nan 8.280 nan 0.000 0.523 88 T N 0.603 115.304 114.554 0.245 0.000 2.851 88 T HA -0.053 4.721 4.350 0.706 0.000 0.262 88 T C 2.135 177.002 174.700 0.279 0.000 1.043 88 T CA 0.610 62.831 62.100 0.203 0.000 1.140 88 T CB -0.093 68.839 68.868 0.108 0.000 0.872 88 T HN 0.208 nan 8.240 nan 0.000 0.446 89 L N 1.249 122.635 121.223 0.272 0.000 2.083 89 L HA -0.112 4.651 4.340 0.706 0.000 0.209 89 L C 2.557 179.535 176.870 0.180 0.000 1.083 89 L CA 0.871 55.853 54.840 0.236 0.000 0.752 89 L CB -0.679 41.475 42.059 0.159 0.000 0.899 89 L HN 0.203 nan 8.230 nan 0.000 0.433 90 N N 0.217 119.053 118.700 0.226 0.000 2.069 90 N HA -0.248 4.915 4.740 0.706 0.000 0.191 90 N C 1.755 177.441 175.510 0.294 0.000 1.031 90 N CA 1.502 54.722 53.050 0.283 0.000 0.852 90 N CB -0.239 38.443 38.487 0.326 0.000 1.018 90 N HN 0.410 nan 8.380 nan 0.000 0.423 91 E N 0.921 121.284 120.200 0.273 0.000 2.038 91 E HA -0.211 4.563 4.350 0.706 0.000 0.195 91 E C 1.903 178.621 176.600 0.196 0.000 1.000 91 E CA 1.190 57.757 56.400 0.278 0.000 0.803 91 E CB 0.054 29.899 29.700 0.243 0.000 0.750 91 E HN 0.140 nan 8.360 nan 0.000 0.448 92 K N 0.936 121.410 120.400 0.123 0.000 2.057 92 K HA -0.177 4.566 4.320 0.706 0.000 0.206 92 K C 2.306 178.863 176.600 -0.071 0.000 1.050 92 K CA 1.209 57.464 56.287 -0.054 0.000 0.935 92 K CB -0.228 32.069 32.500 -0.337 0.000 0.715 92 K HN 0.054 nan 8.250 nan 0.000 0.439 93 R N 0.494 120.985 120.500 -0.015 0.000 2.075 93 R HA -0.036 4.728 4.340 0.706 0.000 0.232 93 R C 2.425 178.820 176.300 0.159 0.000 1.126 93 R CA 1.213 57.289 56.100 -0.040 0.000 0.963 93 R CB -0.175 30.034 30.300 -0.151 0.000 0.858 93 R HN 0.193 nan 8.270 nan 0.000 0.435 94 I N 0.623 121.399 120.570 0.345 0.000 2.163 94 I HA -0.285 4.308 4.170 0.706 0.000 0.240 94 I C 2.209 178.492 176.117 0.276 0.000 1.081 94 I CA 1.118 62.706 61.300 0.481 0.000 1.353 94 I CB -0.188 38.141 38.000 0.549 0.000 1.054 94 I HN 0.206 nan 8.210 nan 0.000 0.407 95 L N 0.537 121.823 121.223 0.105 0.000 2.131 95 L HA -0.226 4.537 4.340 0.706 0.000 0.210 95 L C 2.666 179.525 176.870 -0.018 0.000 1.092 95 L CA 1.232 56.038 54.840 -0.056 0.000 0.759 95 L CB -0.532 41.456 42.059 -0.119 0.000 0.903 95 L HN 0.402 nan 8.230 nan 0.000 0.435 96 Q N -0.156 119.633 119.800 -0.018 0.000 2.291 96 Q HA -0.096 4.667 4.340 0.706 0.000 0.205 96 Q C 1.758 177.757 176.000 -0.001 0.000 0.970 96 Q CA 1.603 57.380 55.803 -0.044 0.000 0.876 96 Q CB -0.321 28.359 28.738 -0.096 0.000 0.935 96 Q HN 0.338 nan 8.270 nan 0.000 0.455 97 A N 0.666 123.527 122.820 0.068 0.000 2.197 97 A HA 0.354 5.097 4.320 0.706 0.000 0.210 97 A C 0.906 178.660 177.584 0.283 0.000 1.180 97 A CA 0.245 52.315 52.037 0.055 0.000 0.846 97 A CB 0.041 18.922 19.000 -0.198 0.000 0.884 97 A HN 0.330 nan 8.150 nan 0.000 0.487 98 V N -1.470 118.659 119.914 0.359 0.000 3.170 98 V HA 0.594 5.137 4.120 0.706 0.000 0.309 98 V C -0.384 175.880 176.094 0.284 0.000 1.071 98 V CA -0.840 61.735 62.300 0.459 0.000 1.063 98 V CB 1.369 33.452 31.823 0.432 0.000 1.123 98 V HN 0.346 nan 8.190 nan 0.000 0.464 99 N N 1.007 119.891 118.700 0.307 0.000 2.648 99 N HA 0.445 5.608 4.740 0.706 0.000 0.272 99 N C -2.108 173.432 175.510 0.051 0.000 1.118 99 N CA -0.206 52.926 53.050 0.136 0.000 0.973 99 N CB 1.848 40.408 38.487 0.122 0.000 1.565 99 N HN 0.820 nan 8.380 nan 0.000 0.542 100 F N 3.954 123.746 119.950 -0.264 0.000 2.708 100 F HA 0.441 5.370 4.527 0.671 0.000 0.309 100 F C -1.941 173.630 175.800 -0.381 0.000 1.120 100 F CA -1.340 56.411 58.000 -0.415 0.000 0.978 100 F CB 1.778 40.334 39.000 -0.740 0.000 1.283 100 F HN 0.231 nan 8.300 nan 0.000 0.439 101 P HA -0.084 nan 4.420 nan 0.000 0.219 101 P C 0.472 177.309 177.300 -0.772 0.000 1.146 101 P CA 1.550 63.965 63.100 -1.141 0.000 0.808 101 P CB 0.004 30.571 31.700 -1.888 0.000 0.779 102 F N -1.977 117.912 119.950 -0.103 0.000 2.647 102 F HA 0.304 4.871 4.527 0.067 0.000 0.300 102 F C 0.781 176.668 175.800 0.144 0.000 1.106 102 F CA -0.553 57.489 58.000 0.070 0.000 1.313 102 F CB -0.424 38.660 39.000 0.140 0.000 1.007 102 F HN -0.210 nan 8.300 nan 0.000 0.536 103 L N 0.100 121.450 121.223 0.211 0.000 2.333 103 L HA 0.522 5.285 4.340 0.706 0.000 0.269 103 L C 0.240 177.150 176.870 0.067 0.000 1.010 103 L CA -0.869 54.067 54.840 0.160 0.000 0.818 103 L CB 2.308 44.461 42.059 0.157 0.000 1.306 103 L HN 0.011 nan 8.230 nan 0.000 0.430 104 T N -1.287 113.293 114.554 0.043 0.000 3.029 104 T HA 0.350 5.124 4.350 0.706 0.000 0.346 104 T C -0.178 174.504 174.700 -0.030 0.000 1.211 104 T CA -1.035 61.082 62.100 0.028 0.000 1.009 104 T CB 0.236 69.150 68.868 0.078 0.000 1.084 104 T HN 0.484 nan 8.240 nan 0.000 0.536 105 K N 2.486 122.867 120.400 -0.033 0.000 2.286 105 K HA 0.360 5.103 4.320 0.706 0.000 0.256 105 K C -0.225 176.335 176.600 -0.065 0.000 0.999 105 K CA -0.820 55.435 56.287 -0.053 0.000 0.908 105 K CB -0.066 32.421 32.500 -0.023 0.000 0.981 105 K HN 0.300 nan 8.250 nan 0.000 0.500 106 L N 2.932 124.105 121.223 -0.084 0.000 2.418 106 L HA 0.047 4.811 4.340 0.706 0.000 0.274 106 L C 1.177 177.932 176.870 -0.191 0.000 1.135 106 L CA 0.698 55.472 54.840 -0.109 0.000 0.870 106 L CB 0.326 42.326 42.059 -0.098 0.000 1.154 106 L HN 0.707 nan 8.230 nan 0.000 0.462 107 E N 3.225 123.244 120.200 -0.302 0.000 2.122 107 E HA 0.076 4.849 4.350 0.706 0.000 0.190 107 E C -0.331 175.691 176.600 -0.965 0.000 0.977 107 E CA 1.039 57.037 56.400 -0.671 0.000 0.820 107 E CB 0.164 29.328 29.700 -0.892 0.000 0.770 107 E HN 0.403 nan 8.360 nan 0.000 0.462 108 F N -0.915 118.965 119.950 -0.116 0.000 2.645 108 F HA 0.361 5.314 4.527 0.709 0.000 0.310 108 F C -0.169 175.652 175.800 0.035 0.000 1.102 108 F CA -1.100 56.905 58.000 0.009 0.000 0.952 108 F CB 1.801 40.872 39.000 0.118 0.000 1.326 108 F HN -0.286 nan 8.300 nan 0.000 0.456 109 S N 1.183 117.081 115.700 0.329 0.000 2.579 109 S HA 0.953 5.846 4.470 0.706 0.000 0.272 109 S C -1.391 173.472 174.600 0.439 0.000 1.141 109 S CA -0.698 57.622 58.200 0.199 0.000 0.843 109 S CB 2.529 65.699 63.200 -0.049 0.000 1.122 109 S HN 1.009 nan 8.310 nan 0.000 0.468 110 F N -1.564 118.588 119.950 0.337 0.000 2.926 110 F HA 0.821 5.771 4.527 0.705 0.000 0.321 110 F C -1.540 174.493 175.800 0.389 0.000 1.168 110 F CA -1.079 57.104 58.000 0.305 0.000 0.890 110 F CB 0.841 39.932 39.000 0.151 0.000 1.357 110 F HN 0.931 nan 8.300 nan 0.000 0.468 111 K N -0.152 120.501 120.400 0.422 0.000 2.536 111 K HA 0.741 5.485 4.320 0.706 0.000 0.269 111 K C -2.192 174.563 176.600 0.258 0.000 0.965 111 K CA -0.699 55.711 56.287 0.205 0.000 0.860 111 K CB 3.022 35.498 32.500 -0.038 0.000 1.423 111 K HN 0.792 nan 8.250 nan 0.000 0.438 112 D N -0.490 120.027 120.400 0.194 0.000 2.784 112 D HA 0.167 5.231 4.640 0.706 0.000 0.256 112 D C 0.298 176.629 176.300 0.052 0.000 1.129 112 D CA -0.670 53.411 54.000 0.134 0.000 1.102 112 D CB 0.105 40.999 40.800 0.157 0.000 1.330 112 D HN 0.657 nan 8.370 nan 0.000 0.626 113 N N -1.000 117.730 118.700 0.050 0.000 2.137 113 N HA -0.139 5.025 4.740 0.706 0.000 0.190 113 N C 1.102 176.605 175.510 -0.012 0.000 1.017 113 N CA 1.440 54.505 53.050 0.025 0.000 0.859 113 N CB -0.003 38.504 38.487 0.032 0.000 1.002 113 N HN 0.205 nan 8.380 nan 0.000 0.428 114 S N -0.769 114.914 115.700 -0.027 0.000 2.545 114 S HA 0.181 5.074 4.470 0.706 0.000 0.232 114 S C 0.159 174.641 174.600 -0.195 0.000 1.070 114 S CA -0.150 58.004 58.200 -0.077 0.000 0.923 114 S CB 0.410 63.588 63.200 -0.037 0.000 0.806 114 S HN 0.240 nan 8.310 nan 0.000 0.506 115 N N 0.679 119.221 118.700 -0.263 0.000 2.380 115 N HA 0.539 5.703 4.740 0.706 0.000 0.290 115 N C -1.365 173.676 175.510 -0.782 0.000 1.236 115 N CA -0.434 52.274 53.050 -0.569 0.000 0.780 115 N CB 1.413 39.437 38.487 -0.772 0.000 1.438 115 N HN 0.073 nan 8.380 nan 0.000 0.491 116 L N 1.063 121.688 121.223 -0.997 0.000 2.325 116 L HA 0.527 5.290 4.340 0.706 0.000 0.278 116 L C -1.085 175.177 176.870 -1.013 0.000 1.023 116 L CA -0.751 53.445 54.840 -1.073 0.000 0.811 116 L CB 0.724 41.964 42.059 -1.364 0.000 1.249 116 L HN 0.417 nan 8.230 nan 0.000 0.431 117 Y N 2.360 122.360 120.300 -0.500 0.000 2.406 117 Y HA 0.630 5.602 4.550 0.704 0.000 0.340 117 Y C -0.236 175.443 175.900 -0.367 0.000 0.975 117 Y CA -0.649 57.100 58.100 -0.585 0.000 1.056 117 Y CB 2.142 39.828 38.460 -1.288 0.000 1.210 117 Y HN 0.405 nan 8.280 nan 0.000 0.448 118 M N 4.027 123.578 119.600 -0.082 0.000 2.263 118 M HA 0.585 5.488 4.480 0.706 0.000 0.295 118 M C -1.559 174.710 176.300 -0.052 0.000 1.028 118 M CA -0.875 54.410 55.300 -0.025 0.000 0.921 118 M CB 2.239 34.864 32.600 0.041 0.000 1.601 118 M HN 0.313 nan 8.290 nan 0.000 0.440 119 V N 4.535 124.424 119.914 -0.042 0.000 2.448 119 V HA 0.631 5.174 4.120 0.706 0.000 0.295 119 V C -0.364 175.689 176.094 -0.069 0.000 1.025 119 V CA -0.360 61.899 62.300 -0.069 0.000 0.859 119 V CB 1.829 33.598 31.823 -0.091 0.000 0.988 119 V HN 0.918 nan 8.190 nan 0.000 0.431 120 M N 2.205 121.818 119.600 0.023 0.000 2.631 120 M HA 0.463 5.367 4.480 0.706 0.000 0.288 120 M C -0.244 176.227 176.300 0.285 0.000 1.260 120 M CA -0.600 54.752 55.300 0.086 0.000 0.842 120 M CB 2.453 35.107 32.600 0.090 0.000 1.743 120 M HN 0.690 nan 8.290 nan 0.000 0.461 121 E N 1.171 121.532 120.200 0.269 0.000 2.465 121 E HA -0.076 4.697 4.350 0.706 0.000 0.260 121 E C -1.595 175.201 176.600 0.326 0.000 0.980 121 E CA 0.100 56.695 56.400 0.326 0.000 0.927 121 E CB 0.581 30.392 29.700 0.185 0.000 0.934 121 E HN 0.465 nan 8.360 nan 0.000 0.459 122 Y N 3.633 124.052 120.300 0.197 0.000 2.359 122 Y HA 0.358 5.340 4.550 0.720 0.000 0.334 122 Y C -0.607 175.384 175.900 0.152 0.000 1.058 122 Y CA -0.868 57.328 58.100 0.160 0.000 1.244 122 Y CB 0.849 39.387 38.460 0.131 0.000 1.187 122 Y HN 0.482 nan 8.280 nan 0.000 0.510 123 A N 9.662 132.353 122.820 -0.214 0.000 2.341 123 A HA 0.416 5.160 4.320 0.706 0.000 0.326 123 A C -2.071 175.227 177.584 -0.477 0.000 1.402 123 A CA -1.535 50.359 52.037 -0.237 0.000 0.957 123 A CB 0.204 19.213 19.000 0.014 0.000 1.151 123 A HN 0.702 nan 8.150 nan 0.000 0.533 124 P HA -0.011 nan 4.420 nan 0.000 0.236 124 P C 1.221 178.522 177.300 0.002 0.000 1.177 124 P CA 1.111 63.994 63.100 -0.362 0.000 0.773 124 P CB 0.243 31.815 31.700 -0.213 0.000 0.878 125 G N -0.361 108.395 108.800 -0.073 0.000 2.848 125 G HA2 0.316 4.699 3.960 0.706 0.000 0.208 125 G HA3 0.316 4.699 3.960 0.706 0.000 0.208 125 G C 0.835 175.618 174.900 -0.194 0.000 1.152 125 G CA 0.400 45.457 45.100 -0.073 0.000 0.789 125 G HN 0.593 nan 8.290 nan 0.000 0.531 126 G N -0.180 108.326 108.800 -0.490 0.000 2.828 126 G HA2 -0.189 4.194 3.960 0.706 0.000 0.463 126 G HA3 -0.189 4.194 3.960 0.706 0.000 0.463 126 G C -0.381 174.339 174.900 -0.299 0.000 1.394 126 G CA -0.490 44.073 45.100 -0.895 0.000 0.862 126 G HN 0.451 nan 8.290 nan 0.000 0.540 127 E N -0.071 120.027 120.200 -0.169 0.000 2.360 127 E HA 0.284 5.057 4.350 0.706 0.000 0.269 127 E C 1.728 178.391 176.600 0.105 0.000 1.022 127 E CA -0.019 56.412 56.400 0.051 0.000 0.887 127 E CB 1.020 30.818 29.700 0.163 0.000 0.990 127 E HN 0.560 nan 8.360 nan 0.000 0.426 128 M N 3.863 123.523 119.600 0.100 0.000 2.108 128 M HA -0.253 4.650 4.480 0.706 0.000 0.257 128 M C 1.813 178.242 176.300 0.215 0.000 1.071 128 M CA 1.763 57.146 55.300 0.138 0.000 1.093 128 M CB -0.170 32.454 32.600 0.040 0.000 1.345 128 M HN 0.739 nan 8.290 nan 0.000 0.403 129 F N 0.683 120.669 119.950 0.061 0.000 2.087 129 F HA -0.306 4.641 4.527 0.699 0.000 0.299 129 F C 2.165 177.991 175.800 0.044 0.000 1.100 129 F CA 2.406 60.431 58.000 0.042 0.000 1.226 129 F CB -0.659 38.368 39.000 0.045 0.000 0.983 129 F HN 0.186 nan 8.300 nan 0.000 0.479 130 S N -0.984 114.810 115.700 0.157 0.000 2.359 130 S HA -0.291 4.603 4.470 0.706 0.000 0.224 130 S C 1.828 176.412 174.600 -0.026 0.000 1.035 130 S CA 1.621 59.840 58.200 0.032 0.000 1.018 130 S CB -0.728 62.553 63.200 0.134 0.000 0.876 130 S HN 0.651 nan 8.310 nan 0.000 0.448 131 H N 0.746 119.800 119.070 -0.027 0.000 2.363 131 H HA 0.106 5.087 4.556 0.708 0.000 0.301 131 H C 1.938 177.260 175.328 -0.010 0.000 1.074 131 H CA 1.133 57.171 56.048 -0.016 0.000 1.354 131 H CB -0.443 29.325 29.762 0.010 0.000 1.397 131 H HN 0.213 nan 8.280 nan 0.000 0.516 132 L N 0.325 121.517 121.223 -0.051 0.000 2.046 132 L HA -0.110 4.653 4.340 0.706 0.000 0.208 132 L C 2.083 178.681 176.870 -0.454 0.000 1.077 132 L CA 1.590 56.136 54.840 -0.490 0.000 0.747 132 L CB -0.438 41.290 42.059 -0.551 0.000 0.896 132 L HN 0.126 nan 8.230 nan 0.000 0.432 133 R N -0.429 119.806 120.500 -0.442 0.000 2.075 133 R HA -0.109 4.654 4.340 0.706 0.000 0.232 133 R C 2.384 178.514 176.300 -0.284 0.000 1.126 133 R CA 1.472 57.323 56.100 -0.416 0.000 0.963 133 R CB -0.718 29.217 30.300 -0.609 0.000 0.858 133 R HN 0.457 nan 8.270 nan 0.000 0.435 134 R N 0.739 121.088 120.500 -0.251 0.000 2.062 134 R HA 0.001 4.764 4.340 0.706 0.000 0.231 134 R C 2.252 178.436 176.300 -0.195 0.000 1.136 134 R CA 1.300 57.292 56.100 -0.179 0.000 0.948 134 R CB -0.231 29.995 30.300 -0.124 0.000 0.845 134 R HN 0.117 nan 8.270 nan 0.000 0.430 135 I N -0.327 120.076 120.570 -0.279 0.000 2.546 135 I HA -0.056 4.537 4.170 0.706 0.000 0.255 135 I C 1.748 177.748 176.117 -0.196 0.000 1.163 135 I CA 1.166 62.318 61.300 -0.248 0.000 1.457 135 I CB -0.075 37.733 38.000 -0.319 0.000 1.092 135 I HN 0.720 nan 8.210 nan 0.000 0.434 136 G N 1.649 110.307 108.800 -0.236 0.000 3.400 136 G HA2 -0.253 4.130 3.960 0.706 0.000 0.209 136 G HA3 -0.253 4.130 3.960 0.706 0.000 0.209 136 G C 0.504 175.250 174.900 -0.257 0.000 1.411 136 G CA 0.122 45.104 45.100 -0.197 0.000 0.917 136 G HN 0.499 nan 8.290 nan 0.000 0.570 137 R N -0.906 119.436 120.500 -0.264 0.000 2.692 137 R HA 0.705 5.469 4.340 0.706 0.000 0.269 137 R C -1.184 175.017 176.300 -0.164 0.000 1.030 137 R CA -0.963 54.951 56.100 -0.310 0.000 0.882 137 R CB 0.528 30.723 30.300 -0.175 0.000 1.250 137 R HN 0.288 nan 8.270 nan 0.000 0.465 141 P HA -0.183 nan 4.420 nan 0.000 0.215 141 P C 1.127 178.368 177.300 -0.098 0.000 1.153 141 P CA 1.414 64.418 63.100 -0.160 0.000 0.853 141 P CB -0.060 31.551 31.700 -0.149 0.000 0.788 142 H N -0.634 118.341 119.070 -0.159 0.000 2.326 142 H HA -0.060 4.915 4.556 0.697 0.000 0.301 142 H C 1.901 177.117 175.328 -0.187 0.000 1.081 142 H CA 1.140 57.032 56.048 -0.260 0.000 1.334 142 H CB -0.176 29.446 29.762 -0.233 0.000 1.385 142 H HN -0.017 nan 8.280 nan 0.000 0.504 143 A N 1.210 124.145 122.820 0.191 0.000 1.940 143 A HA -0.212 4.532 4.320 0.706 0.000 0.219 143 A C 2.378 180.154 177.584 0.319 0.000 1.176 143 A CA 1.657 53.888 52.037 0.324 0.000 0.631 143 A CB -0.653 18.560 19.000 0.355 0.000 0.814 143 A HN 0.515 nan 8.150 nan 0.000 0.446 144 R N -1.702 118.853 120.500 0.092 0.000 2.073 144 R HA -0.116 4.648 4.340 0.706 0.000 0.229 144 R C 1.983 178.284 176.300 0.001 0.000 1.120 144 R CA 1.597 57.587 56.100 -0.183 0.000 0.967 144 R CB -0.465 29.286 30.300 -0.916 0.000 0.862 144 R HN 0.475 nan 8.270 nan 0.000 0.436 145 F N 0.849 120.665 119.950 -0.224 0.000 2.095 145 F HA -0.278 4.697 4.527 0.746 0.000 0.298 145 F C 1.488 177.181 175.800 -0.178 0.000 1.104 145 F CA 1.614 59.440 58.000 -0.291 0.000 1.232 145 F CB -0.458 38.261 39.000 -0.467 0.000 0.987 145 F HN 0.005 nan 8.300 nan 0.000 0.475 146 Y N 0.554 120.831 120.300 -0.039 0.000 2.145 146 Y HA -0.077 4.887 4.550 0.689 0.000 0.286 146 Y C 2.703 178.564 175.900 -0.065 0.000 1.145 146 Y CA 0.729 58.752 58.100 -0.128 0.000 1.148 146 Y CB -1.718 36.791 38.460 0.082 0.000 0.981 146 Y HN 0.175 nan 8.280 nan 0.000 0.507 147 A N 0.234 123.234 122.820 0.300 0.000 1.908 147 A HA -0.155 4.588 4.320 0.706 0.000 0.218 147 A C 2.532 180.315 177.584 0.332 0.000 1.181 147 A CA 2.088 54.358 52.037 0.389 0.000 0.627 147 A CB -1.259 18.142 19.000 0.668 0.000 0.818 147 A HN 0.404 nan 8.150 nan 0.000 0.445 148 A N -0.620 122.345 122.820 0.241 0.000 1.883 148 A HA -0.265 4.478 4.320 0.706 0.000 0.217 148 A C 2.116 179.759 177.584 0.098 0.000 1.186 148 A CA 1.833 53.912 52.037 0.070 0.000 0.624 148 A CB -0.653 18.154 19.000 -0.322 0.000 0.822 148 A HN 0.671 nan 8.150 nan 0.000 0.444 149 Q N -0.774 118.903 119.800 -0.205 0.000 2.124 149 Q HA -0.116 4.647 4.340 0.706 0.000 0.202 149 Q C 1.964 177.860 176.000 -0.173 0.000 0.977 149 Q CA 1.243 56.756 55.803 -0.483 0.000 0.850 149 Q CB -0.249 27.874 28.738 -1.024 0.000 0.901 149 Q HN 0.619 nan 8.270 nan 0.000 0.429 150 I N -0.042 120.451 120.570 -0.128 0.000 2.252 150 I HA -0.186 4.407 4.170 0.706 0.000 0.245 150 I C 2.280 178.259 176.117 -0.230 0.000 1.102 150 I CA 0.965 62.100 61.300 -0.274 0.000 1.385 150 I CB -1.109 36.694 38.000 -0.329 0.000 1.064 150 I HN 0.055 nan 8.210 nan 0.000 0.414 151 V N 1.218 121.188 119.914 0.093 0.000 2.332 151 V HA -0.268 4.276 4.120 0.706 0.000 0.248 151 V C 2.637 178.894 176.094 0.272 0.000 1.055 151 V CA 1.615 64.095 62.300 0.300 0.000 1.038 151 V CB -0.546 31.433 31.823 0.259 0.000 0.651 151 V HN 0.326 nan 8.190 nan 0.000 0.450 152 L N -0.526 120.879 121.223 0.303 0.000 2.093 152 L HA -0.153 4.611 4.340 0.706 0.000 0.208 152 L C 2.608 179.690 176.870 0.354 0.000 1.085 152 L CA 1.893 56.974 54.840 0.401 0.000 0.755 152 L CB -0.940 41.518 42.059 0.665 0.000 0.904 152 L HN 0.361 nan 8.230 nan 0.000 0.435 153 T N -0.412 114.339 114.554 0.329 0.000 2.777 153 T HA -0.125 4.649 4.350 0.706 0.000 0.266 153 T C 1.698 176.463 174.700 0.108 0.000 1.040 153 T CA 1.117 63.319 62.100 0.169 0.000 1.141 153 T CB -0.216 68.794 68.868 0.237 0.000 0.868 153 T HN 0.053 nan 8.240 nan 0.000 0.444 154 F N 1.577 121.412 119.950 -0.191 0.000 2.146 154 F HA 0.066 5.027 4.527 0.723 0.000 0.298 154 F C 2.478 177.978 175.800 -0.500 0.000 1.096 154 F CA 0.281 57.926 58.000 -0.592 0.000 1.275 154 F CB -1.077 37.355 39.000 -0.948 0.000 1.008 154 F HN 0.274 nan 8.300 nan 0.000 0.480 155 E N -0.547 119.732 120.200 0.131 0.000 2.049 155 E HA -0.332 4.441 4.350 0.706 0.000 0.198 155 E C 2.305 178.925 176.600 0.033 0.000 1.007 155 E CA 1.825 58.312 56.400 0.145 0.000 0.809 155 E CB -0.547 29.247 29.700 0.157 0.000 0.749 155 E HN 0.432 nan 8.360 nan 0.000 0.450 156 Y N 0.996 121.186 120.300 -0.184 0.000 2.089 156 Y HA -0.222 4.768 4.550 0.733 0.000 0.282 156 Y C 2.036 177.783 175.900 -0.255 0.000 1.139 156 Y CA 1.949 59.861 58.100 -0.314 0.000 1.123 156 Y CB -0.418 37.492 38.460 -0.915 0.000 0.980 156 Y HN 0.028 nan 8.280 nan 0.000 0.493 157 L N -0.617 120.479 121.223 -0.212 0.000 2.012 157 L HA -0.301 4.462 4.340 0.706 0.000 0.210 157 L C 2.533 179.284 176.870 -0.200 0.000 1.073 157 L CA 1.644 56.342 54.840 -0.237 0.000 0.748 157 L CB -0.912 41.130 42.059 -0.028 0.000 0.891 157 L HN 0.329 nan 8.230 nan 0.000 0.431 158 H N -0.504 118.448 119.070 -0.197 0.000 2.421 158 H HA -0.106 4.880 4.556 0.716 0.000 0.298 158 H C 2.602 177.816 175.328 -0.191 0.000 1.087 158 H CA 1.344 57.289 56.048 -0.172 0.000 1.330 158 H CB -0.514 29.215 29.762 -0.054 0.000 1.388 158 H HN 0.420 nan 8.280 nan 0.000 0.526 159 S N 0.302 115.944 115.700 -0.096 0.000 2.447 159 S HA -0.047 4.847 4.470 0.706 0.000 0.233 159 S C 1.782 176.216 174.600 -0.277 0.000 1.006 159 S CA 0.599 58.706 58.200 -0.154 0.000 0.957 159 S CB -0.466 62.642 63.200 -0.153 0.000 0.773 159 S HN 0.345 nan 8.310 nan 0.000 0.507 160 L N 1.279 122.234 121.223 -0.446 0.000 2.629 160 L HA 0.216 4.980 4.340 0.706 0.000 0.230 160 L C -0.153 176.418 176.870 -0.499 0.000 1.151 160 L CA 0.061 54.522 54.840 -0.632 0.000 0.924 160 L CB -0.589 40.773 42.059 -1.161 0.000 1.137 160 L HN 0.182 nan 8.230 nan 0.000 0.457 161 D N 0.231 120.444 120.400 -0.312 0.000 2.981 161 D HA -0.162 4.901 4.640 0.706 0.000 0.223 161 D C -0.063 176.098 176.300 -0.232 0.000 1.151 161 D CA 0.777 54.632 54.000 -0.241 0.000 0.827 161 D CB -1.362 39.302 40.800 -0.227 0.000 1.101 161 D HN 0.299 nan 8.370 nan 0.000 0.426 162 L N 0.767 121.858 121.223 -0.220 0.000 2.309 162 L HA 0.539 5.302 4.340 0.706 0.000 0.282 162 L C 0.862 177.695 176.870 -0.061 0.000 1.036 162 L CA -0.682 54.081 54.840 -0.130 0.000 0.806 162 L CB 1.525 43.516 42.059 -0.113 0.000 1.220 162 L HN -0.119 nan 8.230 nan 0.000 0.429 163 I N 1.446 121.972 120.570 -0.072 0.000 2.493 163 I HA 0.154 4.748 4.170 0.706 0.000 0.298 163 I C -0.018 176.064 176.117 -0.058 0.000 0.998 163 I CA -0.575 60.666 61.300 -0.098 0.000 1.137 163 I CB 2.045 39.970 38.000 -0.124 0.000 1.310 163 I HN 0.621 nan 8.210 nan 0.000 0.445 164 Y N 5.282 125.425 120.300 -0.263 0.000 2.266 164 Y HA 0.144 5.138 4.550 0.741 0.000 0.294 164 Y C 1.359 177.156 175.900 -0.171 0.000 1.127 164 Y CA 0.788 58.700 58.100 -0.313 0.000 1.140 164 Y CB 0.312 38.552 38.460 -0.368 0.000 1.071 164 Y HN 0.572 nan 8.280 nan 0.000 0.525 165 R N -0.019 120.280 120.500 -0.334 0.000 3.919 165 R HA -0.207 4.556 4.340 0.706 0.000 0.412 165 R C -0.846 175.295 176.300 -0.266 0.000 1.102 165 R CA 1.053 57.005 56.100 -0.246 0.000 1.082 165 R CB -2.168 28.044 30.300 -0.146 0.000 1.671 165 R HN 0.416 nan 8.270 nan 0.000 0.540 166 D N 0.220 120.290 120.400 -0.550 0.000 3.216 166 D HA 0.140 5.203 4.640 0.706 0.000 0.348 166 D C -1.003 175.288 176.300 -0.014 0.000 1.407 166 D CA -0.432 53.428 54.000 -0.235 0.000 0.744 166 D CB 0.358 41.059 40.800 -0.164 0.000 1.264 166 D HN 0.049 nan 8.370 nan 0.000 0.543 167 L N 2.251 123.639 121.223 0.275 0.000 2.462 167 L HA 0.338 5.101 4.340 0.706 0.000 0.272 167 L C -0.074 176.708 176.870 -0.147 0.000 1.166 167 L CA 0.918 55.983 54.840 0.376 0.000 0.880 167 L CB -0.104 42.262 42.059 0.511 0.000 1.142 167 L HN 0.264 nan 8.230 nan 0.000 0.473 168 K N 2.664 122.958 120.400 -0.177 0.000 2.703 168 K HA 0.353 5.097 4.320 0.706 0.000 0.285 168 K C -2.848 173.702 176.600 -0.084 0.000 1.014 168 K CA -1.341 54.664 56.287 -0.470 0.000 0.858 168 K CB 0.471 32.608 32.500 -0.605 0.000 1.467 168 K HN 0.042 nan 8.250 nan 0.000 0.383 169 P HA -0.190 nan 4.420 nan 0.000 0.217 169 P C 0.364 177.761 177.300 0.163 0.000 1.148 169 P CA 1.496 64.680 63.100 0.140 0.000 0.828 169 P CB 0.143 31.984 31.700 0.235 0.000 0.783 170 E N -1.135 119.125 120.200 0.099 0.000 2.209 170 E HA -0.131 4.642 4.350 0.706 0.000 0.196 170 E C 0.893 177.523 176.600 0.050 0.000 0.993 170 E CA 0.927 57.327 56.400 -0.000 0.000 0.819 170 E CB -0.594 29.009 29.700 -0.163 0.000 0.745 170 E HN 0.252 nan 8.360 nan 0.000 0.477 171 N N -0.312 118.430 118.700 0.071 0.000 2.234 171 N HA 0.181 5.344 4.740 0.706 0.000 0.227 171 N C -0.965 174.632 175.510 0.145 0.000 1.151 171 N CA 0.081 53.207 53.050 0.126 0.000 0.865 171 N CB 0.680 39.268 38.487 0.167 0.000 1.066 171 N HN 0.048 nan 8.380 nan 0.000 0.515 172 L N 1.042 122.326 121.223 0.102 0.000 2.372 172 L HA 0.485 5.248 4.340 0.706 0.000 0.273 172 L C -0.642 176.260 176.870 0.053 0.000 0.989 172 L CA -0.472 54.406 54.840 0.063 0.000 0.841 172 L CB 1.394 43.455 42.059 0.003 0.000 1.225 172 L HN -0.183 nan 8.230 nan 0.000 0.414 173 M N 4.292 123.937 119.600 0.076 0.000 2.264 173 M HA 0.484 5.387 4.480 0.706 0.000 0.352 173 M C -0.214 176.114 176.300 0.045 0.000 1.173 173 M CA -0.528 54.817 55.300 0.076 0.000 1.075 173 M CB 1.669 34.347 32.600 0.131 0.000 1.621 173 M HN 0.370 nan 8.290 nan 0.000 0.457 174 I N 2.932 123.513 120.570 0.020 0.000 2.342 174 I HA 0.149 4.743 4.170 0.706 0.000 0.291 174 I C 0.362 176.495 176.117 0.026 0.000 1.010 174 I CA -0.717 60.607 61.300 0.041 0.000 1.308 174 I CB 1.004 39.040 38.000 0.060 0.000 1.400 174 I HN 0.637 nan 8.210 nan 0.000 0.488 175 D N 4.182 124.621 120.400 0.064 0.000 2.506 175 D HA 0.042 5.106 4.640 0.706 0.000 0.272 175 D C 0.714 177.005 176.300 -0.015 0.000 1.214 175 D CA -0.473 53.539 54.000 0.021 0.000 1.067 175 D CB 0.570 41.407 40.800 0.062 0.000 1.117 175 D HN 0.394 nan 8.370 nan 0.000 0.578 176 Q N -0.999 118.766 119.800 -0.059 0.000 2.170 176 Q HA -0.139 4.625 4.340 0.706 0.000 0.203 176 Q C 1.660 177.594 176.000 -0.110 0.000 0.976 176 Q CA 1.739 57.467 55.803 -0.124 0.000 0.858 176 Q CB -0.163 28.465 28.738 -0.184 0.000 0.907 176 Q HN 0.604 nan 8.270 nan 0.000 0.433 177 Q N -1.547 118.245 119.800 -0.014 0.000 2.403 177 Q HA 0.183 4.947 4.340 0.706 0.000 0.203 177 Q C 0.621 176.708 176.000 0.146 0.000 0.932 177 Q CA 0.429 56.275 55.803 0.072 0.000 0.945 177 Q CB 0.428 29.257 28.738 0.153 0.000 1.045 177 Q HN 0.542 nan 8.270 nan 0.000 0.511 178 G N 0.322 109.173 108.800 0.085 0.000 2.159 178 G HA2 -0.299 4.084 3.960 0.706 0.000 0.256 178 G HA3 -0.299 4.084 3.960 0.706 0.000 0.256 178 G C -0.245 174.823 174.900 0.280 0.000 0.977 178 G CA -0.009 45.139 45.100 0.080 0.000 0.652 178 G HN 0.288 nan 8.290 nan 0.000 0.531 179 Y N -0.336 120.115 120.300 0.251 0.000 2.334 179 Y HA 0.669 5.593 4.550 0.624 0.000 0.325 179 Y C 1.086 177.076 175.900 0.151 0.000 1.308 179 Y CA -1.073 57.168 58.100 0.234 0.000 1.389 179 Y CB 0.557 39.137 38.460 0.201 0.000 1.328 179 Y HN 0.024 nan 8.280 nan 0.000 0.532 180 I N 2.092 122.789 120.570 0.212 0.000 2.488 180 I HA 0.248 4.841 4.170 0.706 0.000 0.299 180 I C -0.447 175.794 176.117 0.207 0.000 0.984 180 I CA -1.387 59.976 61.300 0.105 0.000 1.250 180 I CB 1.193 39.163 38.000 -0.050 0.000 1.389 180 I HN 0.383 nan 8.210 nan 0.000 0.488 181 K N 4.972 125.467 120.400 0.159 0.000 2.323 181 K HA 0.432 5.175 4.320 0.706 0.000 0.259 181 K C -0.968 175.730 176.600 0.162 0.000 0.947 181 K CA -0.741 55.657 56.287 0.185 0.000 0.819 181 K CB 2.204 34.798 32.500 0.158 0.000 1.109 181 K HN 0.221 nan 8.250 nan 0.000 0.429 182 V N 4.060 124.086 119.914 0.188 0.000 2.372 182 V HA 0.079 4.623 4.120 0.706 0.000 0.261 182 V C 1.023 177.309 176.094 0.320 0.000 1.055 182 V CA -0.205 62.192 62.300 0.162 0.000 0.930 182 V CB 0.040 31.884 31.823 0.035 0.000 1.031 182 V HN 0.895 nan 8.190 nan 0.000 0.479 183 T N 0.736 115.482 114.554 0.320 0.000 2.920 183 T HA 0.348 5.121 4.350 0.706 0.000 0.292 183 T C -0.016 175.010 174.700 0.542 0.000 1.093 183 T CA -0.554 61.776 62.100 0.383 0.000 0.944 183 T CB 0.649 69.670 68.868 0.254 0.000 1.605 183 T HN 0.644 nan 8.240 nan 0.000 0.590 184 D N 0.046 120.698 120.400 0.420 0.000 2.956 184 D HA -0.137 4.927 4.640 0.706 0.000 0.240 184 D C -0.910 175.599 176.300 0.348 0.000 1.141 184 D CA 0.212 54.391 54.000 0.299 0.000 0.820 184 D CB -1.112 39.790 40.800 0.171 0.000 0.988 184 D HN 0.447 nan 8.370 nan 0.000 0.417 185 F N 0.294 120.340 119.950 0.159 0.000 2.664 185 F HA 0.226 5.162 4.527 0.681 0.000 0.301 185 F C 2.301 178.118 175.800 0.030 0.000 1.126 185 F CA 0.237 58.340 58.000 0.171 0.000 1.373 185 F CB 0.339 39.478 39.000 0.230 0.000 1.042 185 F HN 0.310 nan 8.300 nan 0.000 0.535 186 G N -0.444 108.349 108.800 -0.013 0.000 2.462 186 G HA2 -0.267 4.116 3.960 0.706 0.000 0.220 186 G HA3 -0.267 4.116 3.960 0.706 0.000 0.220 186 G C 1.170 175.881 174.900 -0.316 0.000 1.121 186 G CA 0.754 45.744 45.100 -0.184 0.000 0.758 186 G HN 0.292 nan 8.290 nan 0.000 0.559 187 F N 1.011 120.867 119.950 -0.157 0.000 2.653 187 F HA 0.589 5.539 4.527 0.705 0.000 0.304 187 F C 1.417 177.076 175.800 -0.234 0.000 1.092 187 F CA -1.265 56.545 58.000 -0.316 0.000 1.279 187 F CB -0.128 38.672 39.000 -0.333 0.000 1.044 187 F HN 0.142 nan 8.300 nan 0.000 0.564 188 A N 1.329 124.148 122.820 -0.002 0.000 2.425 188 A HA 0.471 5.214 4.320 0.706 0.000 0.249 188 A C 0.249 177.923 177.584 0.150 0.000 1.084 188 A CA -0.083 51.970 52.037 0.026 0.000 0.781 188 A CB 0.326 19.364 19.000 0.064 0.000 1.019 188 A HN 0.282 nan 8.150 nan 0.000 0.490 189 K N 1.344 121.815 120.400 0.118 0.000 2.525 189 K HA 0.388 5.131 4.320 0.706 0.000 0.254 189 K C -0.889 175.756 176.600 0.076 0.000 0.934 189 K CA -0.597 55.777 56.287 0.146 0.000 0.802 189 K CB 1.569 34.136 32.500 0.112 0.000 1.295 189 K HN 0.763 nan 8.250 nan 0.000 0.433 190 R N 3.358 123.917 120.500 0.099 0.000 2.196 190 R HA 0.388 5.151 4.340 0.706 0.000 0.340 190 R C -1.499 174.783 176.300 -0.030 0.000 1.043 190 R CA -0.391 55.666 56.100 -0.071 0.000 0.883 190 R CB 1.073 31.160 30.300 -0.356 0.000 1.078 190 R HN 0.342 nan 8.270 nan 0.000 0.462 191 V N 4.677 124.539 119.914 -0.086 0.000 2.777 191 V HA 0.381 4.925 4.120 0.706 0.000 0.306 191 V C -1.395 174.627 176.094 -0.121 0.000 1.112 191 V CA -0.886 61.364 62.300 -0.082 0.000 0.917 191 V CB 2.121 33.880 31.823 -0.107 0.000 1.018 191 V HN 0.757 nan 8.190 nan 0.000 0.426 192 K N 4.883 125.227 120.400 -0.094 0.000 2.211 192 K HA 0.742 5.485 4.320 0.706 0.000 0.275 192 K C 0.543 177.077 176.600 -0.110 0.000 1.024 192 K CA 0.587 56.816 56.287 -0.098 0.000 0.887 192 K CB 1.445 33.905 32.500 -0.066 0.000 1.084 192 K HN 1.442 nan 8.250 nan 0.000 0.463 193 G N 2.577 111.298 108.800 -0.132 0.000 2.525 193 G HA2 -0.314 4.069 3.960 0.706 0.000 0.248 193 G HA3 -0.314 4.069 3.960 0.706 0.000 0.248 193 G C -0.888 173.850 174.900 -0.270 0.000 1.238 193 G CA -0.457 44.548 45.100 -0.158 0.000 0.926 193 G HN 0.656 nan 8.290 nan 0.000 0.574 194 R N -0.747 119.530 120.500 -0.371 0.000 2.573 194 R HA 0.824 5.588 4.340 0.706 0.000 0.272 194 R C 0.098 175.764 176.300 -1.056 0.000 1.009 194 R CA -0.013 55.679 56.100 -0.680 0.000 1.059 194 R CB 1.491 31.369 30.300 -0.704 0.000 1.112 194 R HN 0.742 nan 8.270 nan 0.000 0.517 195 T N -0.501 113.257 114.554 -1.327 0.000 2.812 195 T HA 0.558 5.332 4.350 0.706 0.000 0.294 195 T C -1.413 172.423 174.700 -1.439 0.000 1.159 195 T CA -0.687 60.669 62.100 -1.240 0.000 1.008 195 T CB 0.908 69.406 68.868 -0.618 0.000 1.289 195 T HN 0.522 nan 8.240 nan 0.000 0.514 199 C N 1.267 120.385 119.300 -0.303 0.000 3.288 199 C HA 1.053 5.936 4.460 0.706 0.000 0.318 199 C C 0.437 175.110 174.990 -0.527 0.000 1.356 199 C CA 0.237 58.870 59.018 -0.642 0.000 1.359 199 C CB 1.074 28.054 27.740 -1.267 0.000 1.688 199 C HN 1.566 nan 8.230 nan 0.000 0.467 200 G N 0.696 109.182 108.800 -0.524 0.000 2.306 200 G HA2 0.428 4.811 3.960 0.706 0.000 0.262 200 G HA3 0.428 4.811 3.960 0.706 0.000 0.262 200 G C -0.907 174.015 174.900 0.037 0.000 1.263 200 G CA -0.025 44.995 45.100 -0.134 0.000 1.088 200 G HN 1.411 nan 8.290 nan 0.000 0.489 201 T N 2.381 117.008 114.554 0.122 0.000 2.824 201 T HA 0.610 5.383 4.350 0.706 0.000 0.282 201 T C -1.549 173.308 174.700 0.262 0.000 0.993 201 T CA -0.616 61.595 62.100 0.185 0.000 0.967 201 T CB 2.500 71.472 68.868 0.173 0.000 0.960 201 T HN 0.279 nan 8.240 nan 0.000 0.441 202 P HA -0.168 nan 4.420 nan 0.000 0.217 202 P C 1.214 178.706 177.300 0.320 0.000 1.162 202 P CA 1.253 64.554 63.100 0.334 0.000 0.901 202 P CB 0.257 32.053 31.700 0.160 0.000 0.793 203 E N -2.398 117.987 120.200 0.308 0.000 2.209 203 E HA -0.181 4.592 4.350 0.706 0.000 0.196 203 E C 1.314 178.044 176.600 0.216 0.000 0.993 203 E CA 1.155 57.722 56.400 0.278 0.000 0.819 203 E CB -0.655 29.215 29.700 0.283 0.000 0.745 203 E HN 0.462 nan 8.360 nan 0.000 0.477 204 Y N -0.651 119.817 120.300 0.279 0.000 2.467 204 Y HA 0.249 5.225 4.550 0.710 0.000 0.250 204 Y C 0.189 176.276 175.900 0.310 0.000 1.155 204 Y CA -0.298 57.993 58.100 0.319 0.000 1.249 204 Y CB 0.438 39.044 38.460 0.244 0.000 1.146 204 Y HN -0.116 nan 8.280 nan 0.000 0.524 205 L N 1.135 122.519 121.223 0.269 0.000 2.410 205 L HA 0.285 5.048 4.340 0.706 0.000 0.273 205 L C 0.771 177.502 176.870 -0.232 0.000 1.144 205 L CA -0.637 54.209 54.840 0.010 0.000 0.863 205 L CB 0.376 42.396 42.059 -0.065 0.000 1.140 205 L HN 0.099 nan 8.230 nan 0.000 0.463 206 A N 6.273 128.786 122.820 -0.511 0.000 2.466 206 A HA 0.265 5.009 4.320 0.706 0.000 0.238 206 A C -1.453 175.617 177.584 -0.857 0.000 1.074 206 A CA -1.002 50.349 52.037 -1.143 0.000 0.774 206 A CB -0.080 18.460 19.000 -0.767 0.000 1.015 206 A HN 0.620 nan 8.150 nan 0.000 0.498 207 P HA -0.136 nan 4.420 nan 0.000 0.218 207 P C 0.778 177.839 177.300 -0.398 0.000 1.148 207 P CA 1.485 64.238 63.100 -0.578 0.000 0.822 207 P CB 0.085 31.475 31.700 -0.518 0.000 0.784 208 E N -0.305 119.673 120.200 -0.371 0.000 2.097 208 E HA -0.172 4.601 4.350 0.706 0.000 0.196 208 E C 2.038 178.492 176.600 -0.243 0.000 1.000 208 E CA 1.092 57.352 56.400 -0.234 0.000 0.804 208 E CB -1.036 28.561 29.700 -0.170 0.000 0.740 208 E HN 0.290 nan 8.360 nan 0.000 0.454 209 I N 0.270 120.592 120.570 -0.413 0.000 2.163 209 I HA -0.234 4.359 4.170 0.706 0.000 0.240 209 I C 2.229 178.157 176.117 -0.314 0.000 1.081 209 I CA 1.017 62.052 61.300 -0.441 0.000 1.353 209 I CB -0.276 37.355 38.000 -0.615 0.000 1.054 209 I HN 0.067 nan 8.210 nan 0.000 0.407 210 I N 0.627 120.975 120.570 -0.370 0.000 2.264 210 I HA -0.289 4.304 4.170 0.706 0.000 0.248 210 I C 2.020 177.982 176.117 -0.259 0.000 1.111 210 I CA 1.494 62.558 61.300 -0.393 0.000 1.382 210 I CB -0.175 37.576 38.000 -0.414 0.000 1.060 210 I HN 0.209 nan 8.210 nan 0.000 0.418 211 L N -0.374 120.727 121.223 -0.202 0.000 2.612 211 L HA 0.078 4.841 4.340 0.706 0.000 0.230 211 L C 1.185 178.014 176.870 -0.069 0.000 1.140 211 L CA 0.024 54.789 54.840 -0.125 0.000 0.896 211 L CB -0.149 41.841 42.059 -0.114 0.000 1.065 211 L HN 0.233 nan 8.230 nan 0.000 0.447 212 S N 0.304 115.966 115.700 -0.062 0.000 3.698 212 S HA -0.165 4.728 4.470 0.706 0.000 0.338 212 S C 0.417 175.074 174.600 0.094 0.000 1.089 212 S CA 0.743 58.954 58.200 0.019 0.000 0.991 212 S CB -0.877 62.322 63.200 -0.001 0.000 0.909 212 S HN 0.478 nan 8.310 nan 0.000 0.485 213 K N 0.539 120.992 120.400 0.088 0.000 2.090 213 K HA 0.559 5.302 4.320 0.706 0.000 0.249 213 K C 0.978 177.686 176.600 0.179 0.000 0.995 213 K CA -0.132 56.233 56.287 0.129 0.000 0.914 213 K CB 0.606 33.135 32.500 0.048 0.000 1.057 213 K HN 0.292 nan 8.250 nan 0.000 0.462 214 G N 1.164 110.033 108.800 0.114 0.000 2.380 214 G HA2 0.224 4.607 3.960 0.706 0.000 0.242 214 G HA3 0.224 4.607 3.960 0.706 0.000 0.242 214 G C -0.836 173.908 174.900 -0.260 0.000 1.298 214 G CA 0.156 45.000 45.100 -0.427 0.000 0.878 214 G HN 0.599 nan 8.290 nan 0.000 0.542 215 Y N 0.397 120.428 120.300 -0.448 0.000 2.715 215 Y HA 0.764 5.737 4.550 0.704 0.000 0.331 215 Y C -0.330 175.384 175.900 -0.309 0.000 1.197 215 Y CA -1.479 56.444 58.100 -0.294 0.000 1.079 215 Y CB 1.433 39.753 38.460 -0.232 0.000 1.298 215 Y HN 0.663 nan 8.280 nan 0.000 0.477 216 N N -1.031 117.673 118.700 0.006 0.000 3.479 216 N HA 0.301 5.464 4.740 0.706 0.000 0.336 216 N C -0.488 174.996 175.510 -0.044 0.000 1.623 216 N CA -0.995 51.988 53.050 -0.111 0.000 0.759 216 N CB 0.778 39.181 38.487 -0.140 0.000 2.016 216 N HN 0.650 nan 8.380 nan 0.000 0.637 217 K N -0.570 119.714 120.400 -0.193 0.000 2.442 217 K HA 0.075 4.819 4.320 0.706 0.000 0.198 217 K C 1.461 177.940 176.600 -0.202 0.000 1.044 217 K CA 1.078 57.130 56.287 -0.393 0.000 0.948 217 K CB -0.411 31.562 32.500 -0.879 0.000 0.762 217 K HN 0.558 nan 8.250 nan 0.000 0.472 218 A N 1.261 124.108 122.820 0.045 0.000 2.076 218 A HA -0.132 4.612 4.320 0.706 0.000 0.220 218 A C 2.280 180.001 177.584 0.228 0.000 1.160 218 A CA 1.582 53.776 52.037 0.263 0.000 0.653 218 A CB -0.756 18.374 19.000 0.216 0.000 0.801 218 A HN 0.243 nan 8.150 nan 0.000 0.455 219 V N -2.282 117.678 119.914 0.077 0.000 2.515 219 V HA -0.185 4.358 4.120 0.706 0.000 0.250 219 V C 1.690 177.858 176.094 0.123 0.000 1.058 219 V CA 2.361 64.687 62.300 0.043 0.000 1.064 219 V CB -0.732 30.990 31.823 -0.169 0.000 0.675 219 V HN 0.368 nan 8.190 nan 0.000 0.461 220 D N -0.127 120.253 120.400 -0.034 0.000 2.144 220 D HA -0.108 4.955 4.640 0.706 0.000 0.200 220 D C 1.809 178.195 176.300 0.142 0.000 0.978 220 D CA 1.713 55.626 54.000 -0.145 0.000 0.833 220 D CB -0.309 40.029 40.800 -0.770 0.000 0.961 220 D HN 0.738 nan 8.370 nan 0.000 0.470 221 W N 0.364 121.889 121.300 0.376 0.000 2.436 221 W HA -0.066 5.017 4.660 0.705 0.000 0.284 221 W C 2.372 179.115 176.519 0.374 0.000 1.225 221 W CA -0.295 57.293 57.345 0.406 0.000 1.271 221 W CB -0.365 29.298 29.460 0.339 0.000 1.114 221 W HN 0.060 nan 8.180 nan 0.000 0.559 222 W N 1.552 123.089 121.300 0.395 0.000 2.355 222 W HA -0.233 4.849 4.660 0.704 0.000 0.309 222 W C 2.072 178.758 176.519 0.278 0.000 1.206 222 W CA 2.494 60.003 57.345 0.273 0.000 1.284 222 W CB -0.962 28.598 29.460 0.167 0.000 1.145 222 W HN -0.093 nan 8.180 nan 0.000 0.502 223 A N 1.128 124.296 122.820 0.580 0.000 1.940 223 A HA -0.247 4.496 4.320 0.706 0.000 0.219 223 A C 2.008 179.877 177.584 0.476 0.000 1.176 223 A CA 1.918 54.289 52.037 0.557 0.000 0.631 223 A CB -1.255 18.088 19.000 0.572 0.000 0.814 223 A HN 0.358 nan 8.150 nan 0.000 0.446 224 L N 0.183 121.693 121.223 0.478 0.000 2.081 224 L HA -0.110 4.653 4.340 0.706 0.000 0.212 224 L C 2.383 179.407 176.870 0.257 0.000 1.080 224 L CA 2.305 57.389 54.840 0.407 0.000 0.754 224 L CB -0.995 41.389 42.059 0.542 0.000 0.893 224 L HN 0.320 nan 8.230 nan 0.000 0.433 225 G N -1.400 107.484 108.800 0.139 0.000 2.418 225 G HA2 -0.188 4.195 3.960 0.706 0.000 0.217 225 G HA3 -0.188 4.195 3.960 0.706 0.000 0.217 225 G C 1.510 176.364 174.900 -0.077 0.000 1.158 225 G CA 1.041 46.117 45.100 -0.040 0.000 0.771 225 G HN 0.343 nan 8.290 nan 0.000 0.545 226 V N 0.776 120.603 119.914 -0.146 0.000 2.295 226 V HA -0.149 4.395 4.120 0.706 0.000 0.246 226 V C 2.677 178.777 176.094 0.010 0.000 1.049 226 V CA 1.679 63.834 62.300 -0.241 0.000 1.024 226 V CB -0.621 30.859 31.823 -0.572 0.000 0.648 226 V HN 0.341 nan 8.190 nan 0.000 0.447 227 L N -0.128 121.274 121.223 0.299 0.000 2.012 227 L HA -0.153 4.610 4.340 0.706 0.000 0.210 227 L C 2.207 179.218 176.870 0.234 0.000 1.073 227 L CA 1.949 57.030 54.840 0.402 0.000 0.748 227 L CB -0.420 41.882 42.059 0.405 0.000 0.891 227 L HN 0.213 nan 8.230 nan 0.000 0.431 228 I N -1.901 118.767 120.570 0.162 0.000 2.226 228 I HA -0.329 4.265 4.170 0.706 0.000 0.245 228 I C 2.342 178.448 176.117 -0.019 0.000 1.100 228 I CA 1.472 62.800 61.300 0.048 0.000 1.374 228 I CB -0.498 37.438 38.000 -0.107 0.000 1.057 228 I HN 0.329 nan 8.210 nan 0.000 0.413 229 Y N 1.676 121.922 120.300 -0.089 0.000 2.097 229 Y HA -0.325 4.646 4.550 0.703 0.000 0.282 229 Y C 2.609 178.517 175.900 0.014 0.000 1.152 229 Y CA 2.174 60.274 58.100 0.001 0.000 1.136 229 Y CB -0.333 38.123 38.460 -0.007 0.000 0.975 229 Y HN 0.165 nan 8.280 nan 0.000 0.498 230 E N -0.375 119.996 120.200 0.285 0.000 2.051 230 E HA -0.250 4.524 4.350 0.706 0.000 0.192 230 E C 2.258 178.847 176.600 -0.020 0.000 0.991 230 E CA 1.644 58.136 56.400 0.153 0.000 0.799 230 E CB -0.245 29.569 29.700 0.190 0.000 0.748 230 E HN 0.533 nan 8.360 nan 0.000 0.449 231 M N 0.074 119.675 119.600 0.001 0.000 2.106 231 M HA -0.235 4.668 4.480 0.706 0.000 0.259 231 M C 2.376 178.603 176.300 -0.122 0.000 1.068 231 M CA 1.884 57.126 55.300 -0.096 0.000 1.100 231 M CB -0.216 32.495 32.600 0.186 0.000 1.351 231 M HN 0.225 nan 8.290 nan 0.000 0.404 232 A N -0.649 122.123 122.820 -0.080 0.000 1.975 232 A HA 0.237 4.980 4.320 0.706 0.000 0.215 232 A C 2.234 179.902 177.584 0.140 0.000 1.170 232 A CA 1.262 53.248 52.037 -0.085 0.000 0.656 232 A CB -0.510 18.186 19.000 -0.506 0.000 0.821 232 A HN 0.471 nan 8.150 nan 0.000 0.449 233 A N -1.937 120.914 122.820 0.052 0.000 1.943 233 A HA 0.404 5.148 4.320 0.706 0.000 0.213 233 A C 2.004 179.357 177.584 -0.384 0.000 1.181 233 A CA 1.521 53.426 52.037 -0.220 0.000 0.653 233 A CB -0.639 17.849 19.000 -0.852 0.000 0.833 233 A HN 1.768 nan 8.150 nan 0.000 0.451 234 G N -2.643 105.966 108.800 -0.318 0.000 2.176 234 G HA2 -0.231 4.152 3.960 0.706 0.000 0.232 234 G HA3 -0.231 4.152 3.960 0.706 0.000 0.232 234 G C 0.089 174.921 174.900 -0.113 0.000 0.986 234 G CA 0.683 45.640 45.100 -0.238 0.000 0.643 234 G HN 1.581 nan 8.290 nan 0.000 0.522 235 Y N -1.828 118.483 120.300 0.018 0.000 2.597 235 Y HA 0.823 5.798 4.550 0.708 0.000 0.340 235 Y C -2.989 173.025 175.900 0.191 0.000 1.097 235 Y CA -3.132 54.970 58.100 0.003 0.000 1.037 235 Y CB 0.568 38.966 38.460 -0.103 0.000 1.305 235 Y HN 0.072 nan 8.280 nan 0.000 0.463 236 P HA 0.281 nan 4.420 nan 0.000 0.278 236 P C -2.273 175.014 177.300 -0.022 0.000 1.258 236 P CA -2.025 61.169 63.100 0.157 0.000 0.811 236 P CB 1.147 32.905 31.700 0.097 0.000 1.063 237 P HA 0.002 nan 4.420 nan 0.000 0.223 237 P C -0.433 176.183 177.300 -1.140 0.000 1.151 237 P CA 1.324 63.508 63.100 -1.527 0.000 0.787 237 P CB 0.036 30.416 31.700 -2.201 0.000 0.788 238 F N 1.254 121.111 119.950 -0.154 0.000 2.577 238 F HA 0.437 5.387 4.527 0.704 0.000 0.344 238 F C -0.097 175.735 175.800 0.053 0.000 1.145 238 F CA -1.402 56.543 58.000 -0.092 0.000 0.996 238 F CB 0.824 39.798 39.000 -0.045 0.000 1.248 238 F HN -0.211 nan 8.300 nan 0.000 0.447 239 F N 0.886 120.875 119.950 0.064 0.000 2.613 239 F HA 1.014 5.965 4.527 0.706 0.000 0.310 239 F C -0.965 174.836 175.800 0.001 0.000 1.085 239 F CA -1.561 56.460 58.000 0.034 0.000 0.945 239 F CB 1.569 40.588 39.000 0.031 0.000 1.298 239 F HN 0.658 nan 8.300 nan 0.000 0.455 240 A N 1.741 124.702 122.820 0.235 0.000 2.515 240 A HA 0.395 5.139 4.320 0.706 0.000 0.292 240 A C -0.543 177.108 177.584 0.111 0.000 1.065 240 A CA -0.498 51.599 52.037 0.100 0.000 0.641 240 A CB 0.522 19.509 19.000 -0.021 0.000 1.306 240 A HN 0.765 nan 8.150 nan 0.000 0.441 241 D N 0.017 120.455 120.400 0.063 0.000 2.183 241 D HA -0.001 5.062 4.640 0.706 0.000 0.203 241 D C -0.092 176.216 176.300 0.013 0.000 0.969 241 D CA 1.338 55.366 54.000 0.046 0.000 0.842 241 D CB 0.350 41.169 40.800 0.033 0.000 0.957 241 D HN 0.382 nan 8.370 nan 0.000 0.484 242 Q N -0.505 119.283 119.800 -0.019 0.000 2.342 242 Q HA 0.252 5.015 4.340 0.706 0.000 0.267 242 Q C -1.817 174.102 176.000 -0.136 0.000 1.038 242 Q CA -2.008 53.763 55.803 -0.053 0.000 0.832 242 Q CB 1.837 30.549 28.738 -0.044 0.000 1.323 242 Q HN -0.152 nan 8.270 nan 0.000 0.448 243 P HA -0.201 nan 4.420 nan 0.000 0.216 243 P C 1.379 178.205 177.300 -0.790 0.000 1.154 243 P CA 0.878 63.686 63.100 -0.487 0.000 0.865 243 P CB 0.267 31.762 31.700 -0.341 0.000 0.789 244 I N -0.063 120.286 120.570 -0.369 0.000 2.208 244 I HA -0.279 4.314 4.170 0.706 0.000 0.245 244 I C 1.813 177.837 176.117 -0.155 0.000 1.097 244 I CA 2.014 63.214 61.300 -0.166 0.000 1.363 244 I CB -1.026 36.968 38.000 -0.010 0.000 1.051 244 I HN 0.107 nan 8.210 nan 0.000 0.413 245 Q N 0.002 119.712 119.800 -0.149 0.000 2.167 245 Q HA -0.136 4.627 4.340 0.706 0.000 0.202 245 Q C 2.247 178.178 176.000 -0.114 0.000 0.970 245 Q CA 1.363 57.106 55.803 -0.099 0.000 0.855 245 Q CB -0.042 28.652 28.738 -0.075 0.000 0.911 245 Q HN 0.503 nan 8.270 nan 0.000 0.438 246 I N -0.004 120.451 120.570 -0.191 0.000 2.179 246 I HA -0.275 4.319 4.170 0.706 0.000 0.242 246 I C 1.831 177.893 176.117 -0.091 0.000 1.088 246 I CA 1.181 62.401 61.300 -0.133 0.000 1.357 246 I CB -0.421 37.483 38.000 -0.161 0.000 1.051 246 I HN 0.157 nan 8.210 nan 0.000 0.409 247 Y N 1.431 121.700 120.300 -0.050 0.000 2.165 247 Y HA -0.218 4.754 4.550 0.704 0.000 0.286 247 Y C 2.539 178.362 175.900 -0.128 0.000 1.155 247 Y CA 0.837 58.876 58.100 -0.102 0.000 1.164 247 Y CB -1.163 37.249 38.460 -0.081 0.000 0.978 247 Y HN 0.260 nan 8.280 nan 0.000 0.513 248 E N 0.324 120.547 120.200 0.038 0.000 2.085 248 E HA -0.211 4.562 4.350 0.706 0.000 0.194 248 E C 2.066 178.629 176.600 -0.061 0.000 0.994 248 E CA 1.509 57.900 56.400 -0.016 0.000 0.801 248 E CB -0.190 29.498 29.700 -0.020 0.000 0.743 248 E HN 0.470 nan 8.360 nan 0.000 0.453 249 K N 0.463 120.821 120.400 -0.070 0.000 2.057 249 K HA -0.124 4.620 4.320 0.706 0.000 0.207 249 K C 2.166 178.587 176.600 -0.298 0.000 1.049 249 K CA 1.103 57.345 56.287 -0.075 0.000 0.931 249 K CB -0.140 32.391 32.500 0.052 0.000 0.714 249 K HN 0.126 nan 8.250 nan 0.000 0.440 250 I N 1.062 121.329 120.570 -0.505 0.000 2.226 250 I HA -0.247 4.347 4.170 0.706 0.000 0.245 250 I C 2.328 178.185 176.117 -0.434 0.000 1.100 250 I CA 1.100 61.884 61.300 -0.861 0.000 1.374 250 I CB -0.371 37.309 38.000 -0.534 0.000 1.057 250 I HN 0.031 nan 8.210 nan 0.000 0.413 251 V N -1.704 118.056 119.914 -0.257 0.000 2.667 251 V HA -0.136 4.408 4.120 0.706 0.000 0.252 251 V C 2.532 178.561 176.094 -0.108 0.000 1.065 251 V CA 1.552 63.745 62.300 -0.178 0.000 1.083 251 V CB -0.851 30.892 31.823 -0.133 0.000 0.692 251 V HN 0.517 nan 8.190 nan 0.000 0.468 252 S N 1.396 117.041 115.700 -0.091 0.000 2.356 252 S HA 0.086 4.979 4.470 0.706 0.000 0.223 252 S C 2.133 176.733 174.600 -0.000 0.000 1.032 252 S CA 2.106 60.284 58.200 -0.036 0.000 1.005 252 S CB -0.891 62.296 63.200 -0.022 0.000 0.867 252 S HN 1.919 nan 8.310 nan 0.000 0.449 253 G N 1.104 109.903 108.800 -0.001 0.000 2.205 253 G HA2 -0.281 4.103 3.960 0.706 0.000 0.261 253 G HA3 -0.281 4.103 3.960 0.706 0.000 0.261 253 G C 0.026 175.061 174.900 0.226 0.000 0.980 253 G CA 0.346 45.534 45.100 0.147 0.000 0.632 253 G HN 0.673 nan 8.290 nan 0.000 0.533 254 K N 0.680 121.163 120.400 0.138 0.000 2.453 254 K HA 0.385 5.128 4.320 0.706 0.000 0.280 254 K C 0.130 176.775 176.600 0.075 0.000 1.045 254 K CA 0.160 56.492 56.287 0.075 0.000 1.059 254 K CB 1.232 33.747 32.500 0.026 0.000 0.901 254 K HN 0.122 nan 8.250 nan 0.000 0.475 255 V N 3.740 123.592 119.914 -0.103 0.000 2.715 255 V HA 0.425 4.968 4.120 0.706 0.000 0.310 255 V C -0.177 175.595 176.094 -0.537 0.000 1.054 255 V CA -0.953 61.102 62.300 -0.408 0.000 0.928 255 V CB 1.833 33.301 31.823 -0.591 0.000 1.007 255 V HN 0.715 nan 8.190 nan 0.000 0.437 256 R N 2.524 122.699 120.500 -0.542 0.000 2.599 256 R HA 0.635 5.399 4.340 0.706 0.000 0.295 256 R C -1.924 174.096 176.300 -0.466 0.000 0.963 256 R CA -0.457 55.392 56.100 -0.418 0.000 0.883 256 R CB 1.332 31.506 30.300 -0.209 0.000 1.171 256 R HN 0.505 nan 8.270 nan 0.000 0.450 257 F N 4.064 123.942 119.950 -0.120 0.000 2.443 257 F HA 0.453 5.403 4.527 0.704 0.000 0.335 257 F C -1.660 173.793 175.800 -0.578 0.000 1.104 257 F CA -2.617 55.147 58.000 -0.393 0.000 1.013 257 F CB 1.268 40.125 39.000 -0.239 0.000 1.136 257 F HN 0.439 nan 8.300 nan 0.000 0.470 258 P HA 0.041 nan 4.420 nan 0.000 0.267 258 P C 0.602 177.571 177.300 -0.552 0.000 1.200 258 P CA 0.057 62.710 63.100 -0.745 0.000 0.772 258 P CB 0.646 31.614 31.700 -1.221 0.000 0.855 259 S N 1.340 116.886 115.700 -0.256 0.000 2.442 259 S HA -0.228 4.665 4.470 0.706 0.000 0.236 259 S C 1.472 176.055 174.600 -0.028 0.000 1.007 259 S CA 1.371 59.516 58.200 -0.091 0.000 0.965 259 S CB -1.346 61.845 63.200 -0.015 0.000 0.773 259 S HN 0.706 nan 8.310 nan 0.000 0.504 260 H N -0.822 118.266 119.070 0.029 0.000 2.555 260 H HA 0.337 5.316 4.556 0.704 0.000 0.269 260 H C -0.081 175.370 175.328 0.205 0.000 0.988 260 H CA -0.312 55.791 56.048 0.092 0.000 1.178 260 H CB -0.620 29.192 29.762 0.083 0.000 1.373 260 H HN 0.276 nan 8.280 nan 0.000 0.588 261 F N 3.115 122.886 119.950 -0.298 0.000 2.543 261 F HA 0.114 5.067 4.527 0.709 0.000 0.375 261 F C 0.974 176.688 175.800 -0.144 0.000 1.075 261 F CA -0.911 56.948 58.000 -0.235 0.000 1.225 261 F CB 0.222 39.006 39.000 -0.360 0.000 1.099 261 F HN 0.292 nan 8.300 nan 0.000 0.561 262 S N 1.710 117.428 115.700 0.031 0.000 2.576 262 S HA 0.036 4.930 4.470 0.706 0.000 0.272 262 S C 1.332 175.905 174.600 -0.045 0.000 1.352 262 S CA -0.268 57.943 58.200 0.017 0.000 1.021 262 S CB 0.879 64.117 63.200 0.063 0.000 0.887 262 S HN 0.577 nan 8.310 nan 0.000 0.542 263 S N 1.512 117.200 115.700 -0.019 0.000 2.365 263 S HA -0.151 4.742 4.470 0.706 0.000 0.225 263 S C 1.397 175.965 174.600 -0.053 0.000 1.039 263 S CA 1.770 59.945 58.200 -0.041 0.000 1.033 263 S CB -0.709 62.486 63.200 -0.008 0.000 0.887 263 S HN 0.829 nan 8.310 nan 0.000 0.447 264 D N 0.858 121.270 120.400 0.021 0.000 2.117 264 D HA -0.048 5.015 4.640 0.706 0.000 0.197 264 D C 1.888 178.162 176.300 -0.043 0.000 0.987 264 D CA 0.502 54.579 54.000 0.128 0.000 0.829 264 D CB -0.491 40.468 40.800 0.264 0.000 0.961 264 D HN 0.199 nan 8.370 nan 0.000 0.460 265 L N 1.450 122.501 121.223 -0.287 0.000 1.994 265 L HA -0.170 4.593 4.340 0.706 0.000 0.208 265 L C 1.889 178.329 176.870 -0.716 0.000 1.071 265 L CA 1.871 56.215 54.840 -0.827 0.000 0.745 265 L CB -0.534 40.981 42.059 -0.906 0.000 0.892 265 L HN -0.131 nan 8.230 nan 0.000 0.431 266 K N -0.597 119.427 120.400 -0.627 0.000 2.074 266 K HA -0.260 4.484 4.320 0.706 0.000 0.209 266 K C 1.908 178.158 176.600 -0.585 0.000 1.048 266 K CA 1.926 57.657 56.287 -0.928 0.000 0.926 266 K CB -0.382 31.638 32.500 -0.801 0.000 0.713 266 K HN 0.474 nan 8.250 nan 0.000 0.444 267 D N 0.698 120.907 120.400 -0.318 0.000 2.117 267 D HA -0.125 4.938 4.640 0.706 0.000 0.198 267 D C 1.803 177.941 176.300 -0.271 0.000 0.982 267 D CA 0.587 54.494 54.000 -0.156 0.000 0.828 267 D CB 0.058 40.895 40.800 0.061 0.000 0.967 267 D HN 0.034 nan 8.370 nan 0.000 0.464 268 L N 0.261 121.185 121.223 -0.498 0.000 1.990 268 L HA -0.192 4.571 4.340 0.706 0.000 0.213 268 L C 2.289 178.881 176.870 -0.463 0.000 1.072 268 L CA 1.373 55.762 54.840 -0.751 0.000 0.755 268 L CB -0.440 41.106 42.059 -0.855 0.000 0.889 268 L HN 0.257 nan 8.230 nan 0.000 0.432 269 L N -0.753 120.227 121.223 -0.405 0.000 2.083 269 L HA -0.221 4.542 4.340 0.706 0.000 0.209 269 L C 2.792 179.619 176.870 -0.072 0.000 1.083 269 L CA 1.046 55.773 54.840 -0.188 0.000 0.752 269 L CB -0.509 41.534 42.059 -0.027 0.000 0.899 269 L HN 0.267 nan 8.230 nan 0.000 0.433 270 R N 0.165 120.616 120.500 -0.083 0.000 2.096 270 R HA -0.132 4.631 4.340 0.706 0.000 0.235 270 R C 1.799 178.033 176.300 -0.110 0.000 1.127 270 R CA 1.669 57.767 56.100 -0.002 0.000 0.968 270 R CB -0.381 29.923 30.300 0.008 0.000 0.861 270 R HN 0.483 nan 8.270 nan 0.000 0.440 271 N N -0.037 118.480 118.700 -0.305 0.000 2.416 271 N HA 0.005 5.168 4.740 0.706 0.000 0.177 271 N C 1.495 176.862 175.510 -0.239 0.000 1.036 271 N CA 0.418 53.173 53.050 -0.492 0.000 0.901 271 N CB 0.218 37.836 38.487 -1.448 0.000 0.976 271 N HN 0.102 nan 8.380 nan 0.000 0.444 272 L N -0.045 121.093 121.223 -0.142 0.000 2.145 272 L HA 0.102 4.866 4.340 0.706 0.000 0.201 272 L C 0.671 177.534 176.870 -0.012 0.000 1.075 272 L CA 0.594 55.451 54.840 0.028 0.000 0.773 272 L CB -0.063 42.016 42.059 0.033 0.000 0.936 272 L HN 0.122 nan 8.230 nan 0.000 0.451 273 L N 1.332 122.429 121.223 -0.211 0.000 2.873 273 L HA 0.089 4.853 4.340 0.706 0.000 0.236 273 L C 0.006 176.897 176.870 0.036 0.000 1.375 273 L CA -0.255 54.253 54.840 -0.553 0.000 1.239 273 L CB -0.401 41.309 42.059 -0.581 0.000 1.603 273 L HN 0.184 nan 8.230 nan 0.000 0.430 274 Q N -0.116 119.864 119.800 0.299 0.000 2.368 274 Q HA 0.175 4.939 4.340 0.706 0.000 0.256 274 Q C 0.586 176.846 176.000 0.433 0.000 0.980 274 Q CA -0.129 55.860 55.803 0.310 0.000 0.887 274 Q CB 1.731 30.582 28.738 0.188 0.000 1.221 274 Q HN 0.180 nan 8.270 nan 0.000 0.458 275 V N 2.692 122.818 119.914 0.354 0.000 2.469 275 V HA -0.149 4.395 4.120 0.706 0.000 0.251 275 V C 0.738 176.886 176.094 0.090 0.000 1.064 275 V CA 1.842 64.233 62.300 0.152 0.000 1.066 275 V CB -0.394 31.467 31.823 0.064 0.000 0.667 275 V HN 0.816 nan 8.190 nan 0.000 0.461 276 D N 0.194 120.660 120.400 0.110 0.000 2.342 276 D HA 0.071 5.135 4.640 0.706 0.000 0.260 276 D C 1.021 177.382 176.300 0.102 0.000 1.278 276 D CA 0.204 54.254 54.000 0.084 0.000 0.910 276 D CB 1.068 41.916 40.800 0.080 0.000 1.079 276 D HN 0.199 nan 8.370 nan 0.000 0.496 277 L N 2.946 124.216 121.223 0.079 0.000 2.265 277 L HA -0.172 4.591 4.340 0.706 0.000 0.215 277 L C 2.508 179.434 176.870 0.094 0.000 1.117 277 L CA 1.405 56.301 54.840 0.092 0.000 0.782 277 L CB -0.409 41.686 42.059 0.060 0.000 0.914 277 L HN 0.503 nan 8.230 nan 0.000 0.441 278 T N -3.765 110.836 114.554 0.078 0.000 3.035 278 T HA -0.099 4.674 4.350 0.706 0.000 0.268 278 T C 1.613 176.371 174.700 0.096 0.000 1.109 278 T CA 0.748 62.891 62.100 0.072 0.000 1.119 278 T CB -0.008 68.893 68.868 0.055 0.000 0.900 278 T HN 0.321 nan 8.240 nan 0.000 0.503 279 K N -0.045 120.428 120.400 0.120 0.000 2.380 279 K HA 0.261 5.004 4.320 0.706 0.000 0.198 279 K C 0.969 177.701 176.600 0.221 0.000 1.070 279 K CA -0.429 55.953 56.287 0.157 0.000 1.040 279 K CB 0.525 33.101 32.500 0.126 0.000 0.903 279 K HN 0.176 nan 8.250 nan 0.000 0.549 280 R N 1.711 122.338 120.500 0.212 0.000 2.458 280 R HA 0.013 4.776 4.340 0.706 0.000 0.303 280 R C -0.713 175.787 176.300 0.334 0.000 1.013 280 R CA -0.239 56.019 56.100 0.264 0.000 1.026 280 R CB 0.134 30.602 30.300 0.280 0.000 0.948 280 R HN -0.190 nan 8.270 nan 0.000 0.417 281 F N 3.062 123.041 119.950 0.049 0.000 2.607 281 F HA 0.109 5.057 4.527 0.703 0.000 0.374 281 F C 1.788 177.466 175.800 -0.203 0.000 1.104 281 F CA 1.360 59.328 58.000 -0.054 0.000 1.296 281 F CB 0.811 39.783 39.000 -0.048 0.000 1.085 281 F HN 0.881 nan 8.300 nan 0.000 0.584 282 G N 2.758 111.357 108.800 -0.334 0.000 2.268 282 G HA2 -0.369 4.015 3.960 0.706 0.000 0.240 282 G HA3 -0.369 4.015 3.960 0.706 0.000 0.240 282 G C 0.944 175.721 174.900 -0.205 0.000 1.010 282 G CA 0.405 45.023 45.100 -0.803 0.000 0.618 282 G HN 0.641 nan 8.290 nan 0.000 0.516 283 N N -0.231 118.472 118.700 0.005 0.000 2.214 283 N HA 0.409 5.573 4.740 0.706 0.000 0.214 283 N C 0.460 175.992 175.510 0.037 0.000 1.132 283 N CA -0.112 52.991 53.050 0.089 0.000 0.856 283 N CB 0.062 38.641 38.487 0.154 0.000 1.020 283 N HN 0.317 nan 8.380 nan 0.000 0.509 284 L N 0.495 121.705 121.223 -0.021 0.000 2.397 284 L HA 0.361 5.124 4.340 0.706 0.000 0.266 284 L C 1.767 178.607 176.870 -0.049 0.000 1.040 284 L CA -0.210 54.613 54.840 -0.027 0.000 0.800 284 L CB 0.405 42.432 42.059 -0.053 0.000 1.324 284 L HN -0.060 nan 8.230 nan 0.000 0.469 285 K N 0.562 120.937 120.400 -0.041 0.000 2.152 285 K HA -0.116 4.627 4.320 0.706 0.000 0.206 285 K C 0.569 177.131 176.600 -0.062 0.000 1.048 285 K CA 1.437 57.700 56.287 -0.040 0.000 0.933 285 K CB 0.113 32.595 32.500 -0.029 0.000 0.721 285 K HN 0.525 nan 8.250 nan 0.000 0.447 286 N N 0.559 119.200 118.700 -0.098 0.000 2.314 286 N HA 0.010 5.173 4.740 0.706 0.000 0.200 286 N C 0.935 176.351 175.510 -0.156 0.000 1.135 286 N CA 0.620 53.597 53.050 -0.122 0.000 0.835 286 N CB 0.630 39.032 38.487 -0.142 0.000 0.989 286 N HN 0.362 nan 8.380 nan 0.000 0.478 287 G N 1.372 110.086 108.800 -0.143 0.000 2.634 287 G HA2 -0.382 4.001 3.960 0.706 0.000 0.309 287 G HA3 -0.382 4.001 3.960 0.706 0.000 0.309 287 G C 0.935 175.671 174.900 -0.274 0.000 1.265 287 G CA 0.443 45.456 45.100 -0.144 0.000 0.998 287 G HN 0.202 nan 8.290 nan 0.000 0.551 288 V N 1.673 121.438 119.914 -0.248 0.000 2.970 288 V HA -0.034 4.509 4.120 0.706 0.000 0.260 288 V C 2.453 178.322 176.094 -0.375 0.000 1.100 288 V CA 2.481 64.547 62.300 -0.391 0.000 1.122 288 V CB -0.600 31.096 31.823 -0.212 0.000 0.721 288 V HN 0.607 nan 8.190 nan 0.000 0.483 289 N N 0.714 119.238 118.700 -0.294 0.000 2.309 289 N HA -0.115 5.048 4.740 0.706 0.000 0.182 289 N C 1.353 176.711 175.510 -0.254 0.000 1.018 289 N CA 1.421 54.312 53.050 -0.264 0.000 0.876 289 N CB -0.330 38.041 38.487 -0.192 0.000 0.972 289 N HN 0.521 nan 8.380 nan 0.000 0.434 290 D N 0.550 120.729 120.400 -0.367 0.000 2.218 290 D HA -0.056 5.007 4.640 0.706 0.000 0.204 290 D C 1.915 178.020 176.300 -0.325 0.000 0.976 290 D CA 0.557 54.228 54.000 -0.549 0.000 0.853 290 D CB 0.093 40.206 40.800 -1.144 0.000 0.939 290 D HN 0.368 nan 8.370 nan 0.000 0.481 291 I N 0.381 120.827 120.570 -0.205 0.000 2.429 291 I HA -0.108 4.485 4.170 0.706 0.000 0.247 291 I C 2.251 178.464 176.117 0.159 0.000 1.099 291 I CA 0.445 61.806 61.300 0.102 0.000 1.422 291 I CB 0.036 37.997 38.000 -0.065 0.000 1.112 291 I HN -0.198 nan 8.210 nan 0.000 0.430 292 K N 0.859 121.151 120.400 -0.180 0.000 2.152 292 K HA -0.139 4.605 4.320 0.706 0.000 0.206 292 K C 1.038 177.768 176.600 0.218 0.000 1.048 292 K CA 1.192 57.316 56.287 -0.272 0.000 0.933 292 K CB -0.199 31.791 32.500 -0.851 0.000 0.721 292 K HN 0.311 nan 8.250 nan 0.000 0.447 293 N N 0.149 118.939 118.700 0.150 0.000 2.230 293 N HA -0.056 5.107 4.740 0.706 0.000 0.202 293 N C 0.017 175.687 175.510 0.266 0.000 1.119 293 N CA 0.084 53.251 53.050 0.195 0.000 0.851 293 N CB 0.131 38.657 38.487 0.065 0.000 0.990 293 N HN 0.246 nan 8.380 nan 0.000 0.497 294 H N 1.702 120.970 119.070 0.330 0.000 2.771 294 H HA 0.049 5.029 4.556 0.706 0.000 0.364 294 H C 0.755 176.284 175.328 0.335 0.000 1.133 294 H CA 0.773 57.041 56.048 0.367 0.000 1.423 294 H CB 1.273 31.328 29.762 0.489 0.000 1.425 294 H HN -0.082 nan 8.280 nan 0.000 0.606 295 K N 2.937 123.234 120.400 -0.172 0.000 2.103 295 K HA -0.205 4.539 4.320 0.706 0.000 0.207 295 K C 1.954 178.690 176.600 0.227 0.000 1.048 295 K CA 1.655 57.950 56.287 0.013 0.000 0.930 295 K CB -0.159 32.266 32.500 -0.124 0.000 0.716 295 K HN 0.599 nan 8.250 nan 0.000 0.444 296 W N 0.319 121.782 121.300 0.271 0.000 2.331 296 W HA -0.167 4.912 4.660 0.698 0.000 0.291 296 W C 0.899 177.345 176.519 -0.122 0.000 1.214 296 W CA 1.385 58.735 57.345 0.009 0.000 1.228 296 W CB -0.064 29.301 29.460 -0.158 0.000 1.135 296 W HN -0.028 nan 8.180 nan 0.000 0.537 297 F N -0.274 119.814 119.950 0.229 0.000 2.727 297 F HA 0.279 5.228 4.527 0.703 0.000 0.302 297 F C 2.144 177.930 175.800 -0.023 0.000 1.097 297 F CA 0.457 58.470 58.000 0.021 0.000 1.330 297 F CB -1.015 38.174 39.000 0.316 0.000 1.084 297 F HN -0.083 nan 8.300 nan 0.000 0.578 298 A N 0.132 123.043 122.820 0.150 0.000 1.948 298 A HA -0.269 4.475 4.320 0.706 0.000 0.220 298 A C 2.325 179.914 177.584 0.009 0.000 1.177 298 A CA 2.462 54.554 52.037 0.092 0.000 0.636 298 A CB -1.306 17.725 19.000 0.052 0.000 0.815 298 A HN 0.394 nan 8.150 nan 0.000 0.449 299 T N -3.303 111.208 114.554 -0.072 0.000 3.085 299 T HA 0.067 4.840 4.350 0.706 0.000 0.263 299 T C 0.713 175.324 174.700 -0.147 0.000 1.127 299 T CA 0.962 62.996 62.100 -0.110 0.000 1.103 299 T CB -0.684 68.093 68.868 -0.152 0.000 0.921 299 T HN 0.249 nan 8.240 nan 0.000 0.510 300 T N 3.504 117.943 114.554 -0.193 0.000 2.814 300 T HA 0.236 5.009 4.350 0.706 0.000 0.297 300 T C -0.449 174.012 174.700 -0.399 0.000 0.956 300 T CA -0.395 61.471 62.100 -0.391 0.000 1.123 300 T CB 0.906 69.352 68.868 -0.704 0.000 0.902 300 T HN 0.222 nan 8.240 nan 0.000 0.528 301 D N 2.208 122.437 120.400 -0.286 0.000 2.428 301 D HA 0.172 5.236 4.640 0.706 0.000 0.221 301 D C 0.215 176.443 176.300 -0.120 0.000 1.123 301 D CA -0.805 53.115 54.000 -0.133 0.000 0.869 301 D CB 0.359 41.133 40.800 -0.043 0.000 1.032 301 D HN 0.588 nan 8.370 nan 0.000 0.506 302 W N 2.927 124.245 121.300 0.029 0.000 2.388 302 W HA -0.071 5.002 4.660 0.687 0.000 0.294 302 W C 1.909 178.468 176.519 0.066 0.000 1.212 302 W CA -0.045 57.320 57.345 0.032 0.000 1.271 302 W CB -0.207 29.250 29.460 -0.005 0.000 1.126 302 W HN 0.437 nan 8.180 nan 0.000 0.535 303 I N 0.419 121.132 120.570 0.238 0.000 2.252 303 I HA -0.226 4.368 4.170 0.706 0.000 0.245 303 I C 2.568 178.789 176.117 0.175 0.000 1.102 303 I CA 1.746 63.141 61.300 0.159 0.000 1.385 303 I CB -1.279 36.770 38.000 0.082 0.000 1.064 303 I HN -0.043 nan 8.210 nan 0.000 0.414 304 A N 0.617 123.512 122.820 0.124 0.000 1.930 304 A HA -0.130 4.613 4.320 0.706 0.000 0.217 304 A C 2.273 179.950 177.584 0.154 0.000 1.175 304 A CA 1.256 53.356 52.037 0.106 0.000 0.627 304 A CB -0.650 18.390 19.000 0.067 0.000 0.815 304 A HN 0.286 nan 8.150 nan 0.000 0.443 305 I N -1.362 119.313 120.570 0.175 0.000 2.142 305 I HA -0.244 4.349 4.170 0.706 0.000 0.240 305 I C 2.408 178.750 176.117 0.374 0.000 1.078 305 I CA 1.741 63.193 61.300 0.253 0.000 1.343 305 I CB -1.587 36.478 38.000 0.108 0.000 1.046 305 I HN 0.603 nan 8.210 nan 0.000 0.405 306 Y N 1.981 122.412 120.300 0.219 0.000 2.207 306 Y HA -0.253 4.733 4.550 0.726 0.000 0.287 306 Y C 2.555 178.379 175.900 -0.128 0.000 1.156 306 Y CA 1.755 59.902 58.100 0.079 0.000 1.182 306 Y CB -0.271 38.165 38.460 -0.040 0.000 0.979 306 Y HN 0.267 nan 8.280 nan 0.000 0.521 307 Q N 0.293 120.079 119.800 -0.025 0.000 2.472 307 Q HA 0.017 4.780 4.340 0.706 0.000 0.208 307 Q C -0.031 175.833 176.000 -0.227 0.000 0.958 307 Q CA 0.543 56.253 55.803 -0.155 0.000 0.932 307 Q CB 0.107 28.849 28.738 0.006 0.000 1.007 307 Q HN 0.434 nan 8.270 nan 0.000 0.508 308 R N -0.095 120.285 120.500 -0.200 0.000 3.422 308 R HA -0.178 4.585 4.340 0.706 0.000 0.267 308 R C 0.351 176.599 176.300 -0.087 0.000 1.074 308 R CA 0.399 56.261 56.100 -0.396 0.000 0.718 308 R CB -1.088 28.721 30.300 -0.819 0.000 1.157 308 R HN 0.066 nan 8.270 nan 0.000 0.440 309 K N 0.033 120.466 120.400 0.055 0.000 2.284 309 K HA 0.122 4.865 4.320 0.706 0.000 0.198 309 K C 0.933 177.610 176.600 0.128 0.000 1.048 309 K CA 0.555 56.880 56.287 0.065 0.000 0.987 309 K CB 0.481 33.004 32.500 0.038 0.000 0.800 309 K HN 0.089 nan 8.250 nan 0.000 0.486 310 V N 2.667 122.717 119.914 0.228 0.000 2.843 310 V HA -0.021 4.523 4.120 0.706 0.000 0.305 310 V C 0.656 176.845 176.094 0.157 0.000 1.065 310 V CA -0.254 62.156 62.300 0.185 0.000 1.116 310 V CB 0.665 32.621 31.823 0.222 0.000 0.968 310 V HN 0.202 nan 8.190 nan 0.000 0.487 311 E N 2.489 122.668 120.200 -0.036 0.000 2.223 311 E HA 0.468 5.241 4.350 0.706 0.000 0.282 311 E C 0.052 176.395 176.600 -0.428 0.000 1.046 311 E CA -0.541 55.774 56.400 -0.141 0.000 0.857 311 E CB 0.988 30.600 29.700 -0.148 0.000 1.055 311 E HN 0.879 nan 8.360 nan 0.000 0.409 312 A N 5.990 128.492 122.820 -0.530 0.000 2.477 312 A HA 0.174 4.917 4.320 0.706 0.000 0.246 312 A C -1.464 175.600 177.584 -0.867 0.000 1.078 312 A CA -1.058 50.306 52.037 -1.121 0.000 0.770 312 A CB 0.169 18.769 19.000 -0.666 0.000 1.011 312 A HN 0.661 nan 8.150 nan 0.000 0.494 313 P HA 0.003 nan 4.420 nan 0.000 0.229 313 P C -0.211 176.772 177.300 -0.529 0.000 1.160 313 P CA 1.009 63.659 63.100 -0.750 0.000 0.777 313 P CB 0.026 31.168 31.700 -0.930 0.000 0.814 314 F N 0.366 119.920 119.950 -0.661 0.000 2.588 314 F HA 0.507 5.452 4.527 0.696 0.000 0.318 314 F C -1.566 174.086 175.800 -0.248 0.000 1.155 314 F CA -1.437 56.338 58.000 -0.375 0.000 0.967 314 F CB 1.225 40.051 39.000 -0.290 0.000 1.236 314 F HN -0.357 nan 8.300 nan 0.000 0.455 315 I N 7.697 127.692 120.570 -0.959 0.000 2.433 315 I HA 0.389 4.982 4.170 0.706 0.000 0.292 315 I C -2.150 173.386 176.117 -0.969 0.000 1.001 315 I CA -2.084 58.757 61.300 -0.765 0.000 1.119 315 I CB 2.389 40.177 38.000 -0.353 0.000 1.289 315 I HN 0.436 nan 8.210 nan 0.000 0.438 316 P HA 0.141 nan 4.420 nan 0.000 0.274 316 P C -1.134 176.117 177.300 -0.080 0.000 1.231 316 P CA -0.467 62.388 63.100 -0.408 0.000 0.790 316 P CB 0.700 32.299 31.700 -0.168 0.000 0.951 317 K N 2.390 122.800 120.400 0.017 0.000 2.316 317 K HA 0.306 5.049 4.320 0.706 0.000 0.289 317 K C -0.000 176.679 176.600 0.132 0.000 1.070 317 K CA -0.127 56.200 56.287 0.066 0.000 0.928 317 K CB -0.037 32.491 32.500 0.047 0.000 1.039 317 K HN 0.456 nan 8.250 nan 0.000 0.480 318 F N 0.722 120.664 119.950 -0.012 0.000 2.546 318 F HA 0.517 5.471 4.527 0.712 0.000 0.320 318 F C 0.562 176.373 175.800 0.018 0.000 1.076 318 F CA -1.229 56.777 58.000 0.010 0.000 0.928 318 F CB 1.575 40.574 39.000 -0.003 0.000 1.189 318 F HN 0.218 nan 8.300 nan 0.000 0.465 319 K N 1.560 121.986 120.400 0.044 0.000 2.403 319 K HA 0.608 5.351 4.320 0.706 0.000 0.199 319 K C 0.211 176.880 176.600 0.114 0.000 1.199 319 K CA 0.635 56.901 56.287 -0.035 0.000 0.924 319 K CB 0.816 33.315 32.500 -0.002 0.000 1.137 319 K HN 1.060 nan 8.250 nan 0.000 0.510 320 G N -0.359 108.566 108.800 0.208 0.000 2.663 320 G HA2 0.288 4.671 3.960 0.706 0.000 0.299 320 G HA3 0.288 4.671 3.960 0.706 0.000 0.299 320 G C -2.372 172.630 174.900 0.170 0.000 1.372 320 G CA -0.741 44.470 45.100 0.186 0.000 0.781 320 G HN -0.106 nan 8.290 nan 0.000 0.491 321 P HA 0.100 nan 4.420 nan 0.000 0.219 321 P C 1.135 178.388 177.300 -0.079 0.000 1.150 321 P CA 1.458 64.603 63.100 0.074 0.000 0.814 321 P CB 0.349 32.130 31.700 0.136 0.000 0.787 322 G N 0.111 108.761 108.800 -0.251 0.000 4.044 322 G HA2 0.103 4.486 3.960 0.706 0.000 0.297 322 G HA3 0.103 4.486 3.960 0.706 0.000 0.297 322 G C -0.649 174.194 174.900 -0.095 0.000 1.101 322 G CA -0.107 44.719 45.100 -0.457 0.000 0.884 322 G HN 0.176 nan 8.290 nan 0.000 0.538 323 D N 0.240 120.678 120.400 0.064 0.000 2.350 323 D HA 0.317 5.380 4.640 0.706 0.000 0.249 323 D C 1.378 177.815 176.300 0.228 0.000 1.119 323 D CA 0.274 54.352 54.000 0.129 0.000 0.886 323 D CB 1.277 42.167 40.800 0.151 0.000 1.195 323 D HN 0.040 nan 8.370 nan 0.000 0.437 324 T N -0.802 113.885 114.554 0.222 0.000 3.231 324 T HA 0.087 4.860 4.350 0.706 0.000 0.292 324 T C 1.390 176.319 174.700 0.382 0.000 1.001 324 T CA 0.165 62.470 62.100 0.341 0.000 0.920 324 T CB -0.465 68.504 68.868 0.168 0.000 1.140 324 T HN 0.286 nan 8.240 nan 0.000 0.525 325 S N 1.775 117.634 115.700 0.265 0.000 2.507 325 S HA -0.048 4.845 4.470 0.706 0.000 0.235 325 S C 1.480 176.199 174.600 0.198 0.000 0.988 325 S CA 0.276 58.597 58.200 0.201 0.000 0.944 325 S CB -0.617 62.665 63.200 0.136 0.000 0.762 325 S HN 0.477 nan 8.310 nan 0.000 0.526 326 N N 0.563 119.392 118.700 0.216 0.000 2.449 326 N HA 0.253 5.416 4.740 0.706 0.000 0.191 326 N C -0.919 174.525 175.510 -0.111 0.000 1.161 326 N CA 0.289 53.369 53.050 0.050 0.000 0.863 326 N CB -0.042 38.421 38.487 -0.041 0.000 0.980 326 N HN 0.438 nan 8.380 nan 0.000 0.458 327 F N 0.529 120.582 119.950 0.173 0.000 2.522 327 F HA 0.286 5.232 4.527 0.699 0.000 0.324 327 F C 0.891 176.788 175.800 0.162 0.000 1.077 327 F CA -1.123 56.998 58.000 0.200 0.000 0.944 327 F CB 1.205 40.347 39.000 0.236 0.000 1.175 327 F HN -0.235 nan 8.300 nan 0.000 0.468 328 D N 0.918 121.518 120.400 0.334 0.000 2.363 328 D HA 0.065 5.128 4.640 0.706 0.000 0.240 328 D C -0.763 175.591 176.300 0.089 0.000 1.236 328 D CA 0.235 54.303 54.000 0.113 0.000 0.927 328 D CB 0.663 41.415 40.800 -0.080 0.000 1.150 328 D HN 0.372 nan 8.370 nan 0.000 0.458 329 D N 0.284 120.646 120.400 -0.063 0.000 2.198 329 D HA 0.264 5.327 4.640 0.706 0.000 0.245 329 D C -0.494 175.701 176.300 -0.174 0.000 1.079 329 D CA 0.002 53.997 54.000 -0.008 0.000 0.854 329 D CB 0.685 41.494 40.800 0.015 0.000 1.148 329 D HN 0.211 nan 8.370 nan 0.000 0.456 330 Y N 0.001 120.341 120.300 0.068 0.000 2.524 330 Y HA 0.161 5.133 4.550 0.704 0.000 0.344 330 Y C 0.720 176.643 175.900 0.039 0.000 1.012 330 Y CA -1.211 56.920 58.100 0.052 0.000 1.068 330 Y CB 1.304 39.793 38.460 0.048 0.000 1.249 330 Y HN 0.265 nan 8.280 nan 0.000 0.468 331 E N 1.862 122.179 120.200 0.194 0.000 2.344 331 E HA 0.097 4.871 4.350 0.706 0.000 0.270 331 E C -0.980 175.684 176.600 0.108 0.000 1.021 331 E CA -0.582 55.888 56.400 0.116 0.000 0.887 331 E CB 0.645 30.395 29.700 0.084 0.000 0.997 331 E HN 0.372 nan 8.360 nan 0.000 0.429 332 E N 3.456 123.704 120.200 0.081 0.000 2.289 332 E HA 0.160 4.933 4.350 0.706 0.000 0.278 332 E C -0.731 175.898 176.600 0.048 0.000 1.032 332 E CA -0.069 56.368 56.400 0.062 0.000 0.854 332 E CB 1.327 31.060 29.700 0.055 0.000 1.046 332 E HN 0.592 nan 8.360 nan 0.000 0.409 333 E N 1.695 121.919 120.200 0.039 0.000 2.266 333 E HA 0.111 4.884 4.350 0.706 0.000 0.268 333 E C -0.551 176.067 176.600 0.030 0.000 0.879 333 E CA -0.730 55.689 56.400 0.032 0.000 0.762 333 E CB 1.436 31.151 29.700 0.026 0.000 1.199 333 E HN 0.440 nan 8.360 nan 0.000 0.422 334 E N 3.455 123.673 120.200 0.030 0.000 2.492 334 E HA -0.075 4.698 4.350 0.706 0.000 0.266 334 E C -0.417 176.205 176.600 0.036 0.000 1.047 334 E CA 0.342 56.762 56.400 0.033 0.000 0.968 334 E CB 0.540 30.258 29.700 0.031 0.000 0.960 334 E HN 0.405 nan 8.360 nan 0.000 0.452 335 I N 2.728 123.328 120.570 0.049 0.000 2.310 335 I HA 0.200 4.794 4.170 0.706 0.000 0.287 335 I C 0.542 176.696 176.117 0.063 0.000 1.073 335 I CA -0.414 60.926 61.300 0.066 0.000 1.216 335 I CB 0.564 38.627 38.000 0.106 0.000 1.415 335 I HN 0.423 nan 8.210 nan 0.000 0.480 336 R N 5.229 125.756 120.500 0.046 0.000 2.368 336 R HA 0.719 5.482 4.340 0.706 0.000 0.302 336 R C -0.909 175.417 176.300 0.044 0.000 1.002 336 R CA -0.409 55.715 56.100 0.041 0.000 0.929 336 R CB 1.680 31.997 30.300 0.028 0.000 1.073 336 R HN 0.366 nan 8.270 nan 0.000 0.464 340 N N 3.721 122.434 118.700 0.022 0.000 2.400 340 N HA 0.265 5.429 4.740 0.706 0.000 0.288 340 N C -0.788 174.735 175.510 0.022 0.000 1.024 340 N CA -0.251 52.812 53.050 0.021 0.000 0.894 340 N CB 2.175 40.673 38.487 0.017 0.000 1.173 340 N HN 0.322 nan 8.380 nan 0.000 0.487 341 E N 2.091 122.306 120.200 0.025 0.000 2.366 341 E HA -0.017 4.756 4.350 0.706 0.000 0.266 341 E C -0.623 175.992 176.600 0.025 0.000 1.015 341 E CA -0.046 56.370 56.400 0.027 0.000 0.906 341 E CB 0.430 30.151 29.700 0.034 0.000 0.979 341 E HN 0.152 nan 8.360 nan 0.000 0.443 342 K N 3.108 123.521 120.400 0.021 0.000 2.138 342 K HA 0.223 4.966 4.320 0.706 0.000 0.263 342 K C -0.032 176.604 176.600 0.060 0.000 0.965 342 K CA -0.618 55.685 56.287 0.027 0.000 0.868 342 K CB 1.343 33.849 32.500 0.010 0.000 1.083 342 K HN 0.750 nan 8.250 nan 0.000 0.443 343 C N 1.869 121.212 119.300 0.072 0.000 4.268 343 C HA -0.136 4.747 4.460 0.706 0.000 0.299 343 C C 1.944 177.023 174.990 0.148 0.000 1.429 343 C CA 0.603 59.691 59.018 0.118 0.000 2.018 343 C CB -2.436 25.458 27.740 0.258 0.000 1.277 343 C HN 1.085 nan 8.230 nan 0.000 0.767 344 G N 0.714 109.563 108.800 0.082 0.000 2.459 344 G HA2 -0.223 4.161 3.960 0.706 0.000 0.217 344 G HA3 -0.223 4.161 3.960 0.706 0.000 0.217 344 G C 1.588 176.517 174.900 0.049 0.000 1.183 344 G CA 1.317 46.462 45.100 0.076 0.000 0.776 344 G HN 0.620 nan 8.290 nan 0.000 0.552 345 K N 0.657 121.058 120.400 0.001 0.000 2.009 345 K HA -0.095 4.649 4.320 0.706 0.000 0.210 345 K C 2.452 178.990 176.600 -0.103 0.000 1.049 345 K CA 1.540 57.805 56.287 -0.038 0.000 0.929 345 K CB -0.483 31.988 32.500 -0.049 0.000 0.714 345 K HN 0.331 nan 8.250 nan 0.000 0.440 346 E N -0.158 119.922 120.200 -0.201 0.000 2.097 346 E HA -0.143 4.630 4.350 0.706 0.000 0.196 346 E C 1.118 177.335 176.600 -0.639 0.000 1.000 346 E CA 1.271 57.376 56.400 -0.492 0.000 0.804 346 E CB -0.147 29.110 29.700 -0.738 0.000 0.740 346 E HN 0.243 nan 8.360 nan 0.000 0.454 347 F N -0.572 119.359 119.950 -0.032 0.000 2.684 347 F HA 0.293 5.243 4.527 0.705 0.000 0.298 347 F C 1.805 177.632 175.800 0.045 0.000 1.120 347 F CA -0.262 57.732 58.000 -0.010 0.000 1.332 347 F CB 0.153 39.090 39.000 -0.105 0.000 0.986 347 F HN -0.113 nan 8.300 nan 0.000 0.524 348 S N 1.185 116.951 115.700 0.110 0.000 2.365 348 S HA -0.271 4.622 4.470 0.706 0.000 0.225 348 S C 2.192 176.860 174.600 0.114 0.000 1.039 348 S CA 2.295 60.552 58.200 0.095 0.000 1.033 348 S CB -0.211 63.009 63.200 0.033 0.000 0.887 348 S HN 0.689 nan 8.310 nan 0.000 0.447 349 E N -0.822 119.435 120.200 0.096 0.000 2.418 349 E HA -0.009 4.764 4.350 0.706 0.000 0.197 349 E C 0.834 177.503 176.600 0.114 0.000 1.026 349 E CA -0.036 56.403 56.400 0.066 0.000 0.862 349 E CB -0.315 29.387 29.700 0.003 0.000 0.799 349 E HN 0.553 nan 8.360 nan 0.000 0.518 350 F N 0.000 119.986 119.950 0.060 0.000 2.286 350 F HA 0.000 4.950 4.527 0.705 0.000 0.279 350 F CA 0.000 58.034 58.000 0.057 0.000 1.383 350 F CB 0.000 39.055 39.000 0.092 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574