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 2uw7_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL TKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFSEPHA 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 0.000 174.623 174.600 0.038 0.000 1.055 14 S CA 0.000 58.211 58.200 0.019 0.000 1.107 14 S CB 0.000 63.216 63.200 0.026 0.000 0.593 15 V N 5.251 125.181 119.914 0.025 0.000 2.407 15 V HA -0.098 4.431 4.120 0.682 0.000 0.248 15 V C 2.559 178.710 176.094 0.095 0.000 1.055 15 V CA 2.281 64.616 62.300 0.058 0.000 1.049 15 V CB -0.572 31.258 31.823 0.011 0.000 0.662 15 V HN 0.828 nan 8.190 nan 0.000 0.455 16 K N 0.576 121.007 120.400 0.052 0.000 2.057 16 K HA -0.190 4.539 4.320 0.682 0.000 0.207 16 K C 2.049 178.679 176.600 0.050 0.000 1.049 16 K CA 1.754 58.064 56.287 0.038 0.000 0.931 16 K CB -0.236 32.275 32.500 0.018 0.000 0.714 16 K HN 0.607 nan 8.250 nan 0.000 0.440 17 E N -0.987 119.254 120.200 0.069 0.000 2.046 17 E HA -0.156 4.603 4.350 0.682 0.000 0.190 17 E C 1.862 178.523 176.600 0.102 0.000 0.982 17 E CA 1.080 57.523 56.400 0.070 0.000 0.800 17 E CB -0.269 29.474 29.700 0.072 0.000 0.756 17 E HN 0.292 nan 8.360 nan 0.000 0.449 18 F N 1.520 121.472 119.950 0.004 0.000 2.095 18 F HA -0.205 4.725 4.527 0.672 0.000 0.298 18 F C 1.835 177.668 175.800 0.055 0.000 1.104 18 F CA 1.116 59.127 58.000 0.019 0.000 1.232 18 F CB -0.095 38.891 39.000 -0.023 0.000 0.987 18 F HN -0.068 nan 8.300 nan 0.000 0.475 19 L N 0.438 121.646 121.223 -0.024 0.000 2.141 19 L HA -0.070 4.679 4.340 0.682 0.000 0.209 19 L C 2.706 179.492 176.870 -0.139 0.000 1.094 19 L CA 1.683 56.451 54.840 -0.120 0.000 0.763 19 L CB -1.693 40.365 42.059 -0.002 0.000 0.908 19 L HN 0.257 nan 8.230 nan 0.000 0.437 20 A N -0.558 122.217 122.820 -0.075 0.000 1.873 20 A HA -0.236 4.493 4.320 0.682 0.000 0.215 20 A C 2.373 179.917 177.584 -0.067 0.000 1.186 20 A CA 1.888 53.892 52.037 -0.056 0.000 0.616 20 A CB -0.424 18.564 19.000 -0.020 0.000 0.823 20 A HN 0.292 nan 8.150 nan 0.000 0.442 21 K N 0.386 120.735 120.400 -0.085 0.000 2.025 21 K HA 0.058 4.787 4.320 0.682 0.000 0.207 21 K C 1.976 178.509 176.600 -0.112 0.000 1.049 21 K CA 1.732 57.973 56.287 -0.076 0.000 0.933 21 K CB -0.740 31.728 32.500 -0.053 0.000 0.714 21 K HN 0.287 nan 8.250 nan 0.000 0.438 22 A N 0.900 123.568 122.820 -0.253 0.000 1.948 22 A HA -0.247 4.482 4.320 0.682 0.000 0.220 22 A C 2.167 179.712 177.584 -0.065 0.000 1.177 22 A CA 2.240 54.158 52.037 -0.197 0.000 0.636 22 A CB -0.607 18.192 19.000 -0.336 0.000 0.815 22 A HN 0.469 nan 8.150 nan 0.000 0.449 23 K N -0.255 120.088 120.400 -0.095 0.000 2.103 23 K HA -0.134 4.595 4.320 0.682 0.000 0.204 23 K C 2.024 178.659 176.600 0.059 0.000 1.052 23 K CA 1.395 57.664 56.287 -0.029 0.000 0.945 23 K CB -0.142 32.314 32.500 -0.073 0.000 0.722 23 K HN 0.630 nan 8.250 nan 0.000 0.443 24 E N 0.483 120.697 120.200 0.022 0.000 2.077 24 E HA -0.228 4.531 4.350 0.682 0.000 0.193 24 E C 1.093 177.725 176.600 0.053 0.000 0.989 24 E CA 1.743 58.163 56.400 0.034 0.000 0.800 24 E CB 0.011 29.720 29.700 0.015 0.000 0.746 24 E HN 0.304 nan 8.360 nan 0.000 0.452 25 D N 0.027 120.465 120.400 0.064 0.000 2.097 25 D HA -0.159 4.890 4.640 0.682 0.000 0.195 25 D C 1.662 178.037 176.300 0.124 0.000 0.989 25 D CA 0.927 54.977 54.000 0.084 0.000 0.827 25 D CB -0.467 40.388 40.800 0.092 0.000 0.966 25 D HN 0.252 nan 8.370 nan 0.000 0.456 26 F N 1.272 121.233 119.950 0.018 0.000 2.102 26 F HA -0.173 4.764 4.527 0.683 0.000 0.298 26 F C 1.984 177.833 175.800 0.083 0.000 1.105 26 F CA 0.861 58.882 58.000 0.034 0.000 1.239 26 F CB -0.258 38.708 39.000 -0.056 0.000 0.991 26 F HN -0.155 nan 8.300 nan 0.000 0.474 27 L N 1.098 122.317 121.223 -0.007 0.000 2.042 27 L HA -0.236 4.513 4.340 0.682 0.000 0.210 27 L C 2.497 179.344 176.870 -0.039 0.000 1.076 27 L CA 1.915 56.729 54.840 -0.043 0.000 0.749 27 L CB -1.476 40.626 42.059 0.072 0.000 0.893 27 L HN 0.236 nan 8.230 nan 0.000 0.432 28 K N -0.363 120.022 120.400 -0.024 0.000 2.026 28 K HA -0.197 4.532 4.320 0.682 0.000 0.208 28 K C 2.080 178.647 176.600 -0.054 0.000 1.048 28 K CA 1.475 57.749 56.287 -0.022 0.000 0.929 28 K CB 0.036 32.533 32.500 -0.005 0.000 0.713 28 K HN 0.223 nan 8.250 nan 0.000 0.439 29 K N -0.268 120.084 120.400 -0.080 0.000 2.155 29 K HA -0.162 4.568 4.320 0.682 0.000 0.203 29 K C 1.943 178.459 176.600 -0.139 0.000 1.052 29 K CA 1.191 57.421 56.287 -0.094 0.000 0.948 29 K CB -0.266 32.198 32.500 -0.061 0.000 0.728 29 K HN 0.437 nan 8.250 nan 0.000 0.448 30 W N 2.434 123.441 121.300 -0.489 0.000 2.335 30 W HA -0.213 4.856 4.660 0.681 0.000 0.311 30 W C 1.146 177.518 176.519 -0.245 0.000 1.213 30 W CA 1.374 58.418 57.345 -0.501 0.000 1.274 30 W CB 0.200 29.172 29.460 -0.813 0.000 1.148 30 W HN 0.036 nan 8.180 nan 0.000 0.498 31 E N -0.348 119.759 120.200 -0.156 0.000 2.371 31 E HA -0.064 4.695 4.350 0.682 0.000 0.194 31 E C 0.263 176.755 176.600 -0.180 0.000 1.012 31 E CA 0.716 57.001 56.400 -0.192 0.000 0.860 31 E CB -0.394 29.280 29.700 -0.044 0.000 0.811 31 E HN 0.159 nan 8.360 nan 0.000 0.502 32 N N 1.067 119.678 118.700 -0.148 0.000 2.790 32 N HA 0.198 5.347 4.740 0.682 0.000 0.256 32 N C -2.811 172.628 175.510 -0.120 0.000 1.409 32 N CA -1.560 51.419 53.050 -0.117 0.000 0.799 32 N CB 1.416 39.861 38.487 -0.070 0.000 1.170 32 N HN -0.165 nan 8.380 nan 0.000 0.507 33 P HA 0.112 nan 4.420 nan 0.000 0.267 33 P C -0.444 176.798 177.300 -0.098 0.000 1.205 33 P CA -0.182 62.831 63.100 -0.146 0.000 0.765 33 P CB 0.646 32.229 31.700 -0.196 0.000 0.828 34 A N 3.462 126.235 122.820 -0.079 0.000 2.445 34 A HA 0.326 5.055 4.320 0.682 0.000 0.242 34 A C 0.038 177.591 177.584 -0.050 0.000 1.075 34 A CA 0.317 52.326 52.037 -0.047 0.000 0.777 34 A CB -0.125 18.854 19.000 -0.035 0.000 1.013 34 A HN 0.604 nan 8.150 nan 0.000 0.493 35 Q N 0.679 120.479 119.800 -0.000 0.000 2.327 35 Q HA 0.365 5.114 4.340 0.682 0.000 0.265 35 Q C -0.695 175.365 176.000 0.099 0.000 0.993 35 Q CA -0.484 55.334 55.803 0.025 0.000 0.885 35 Q CB 1.122 29.870 28.738 0.015 0.000 1.379 35 Q HN 0.941 nan 8.270 nan 0.000 0.408 36 N N 1.263 120.068 118.700 0.174 0.000 2.746 36 N HA -0.151 4.998 4.740 0.682 0.000 0.250 36 N C -0.168 175.462 175.510 0.199 0.000 1.055 36 N CA 1.421 54.606 53.050 0.225 0.000 0.699 36 N CB -0.934 37.653 38.487 0.167 0.000 0.919 36 N HN 0.741 nan 8.380 nan 0.000 0.548 37 T N -3.005 111.707 114.554 0.265 0.000 3.086 37 T HA 0.675 5.434 4.350 0.682 0.000 0.250 37 T C 0.678 175.530 174.700 0.253 0.000 1.074 37 T CA 0.562 62.825 62.100 0.272 0.000 0.988 37 T CB 0.440 69.505 68.868 0.328 0.000 0.988 37 T HN 0.692 nan 8.240 nan 0.000 0.530 38 A N 0.092 122.994 122.820 0.136 0.000 2.467 38 A HA 0.732 5.461 4.320 0.682 0.000 0.301 38 A C -1.693 175.454 177.584 -0.729 0.000 1.126 38 A CA -1.036 50.884 52.037 -0.195 0.000 0.632 38 A CB 0.856 19.757 19.000 -0.165 0.000 1.331 38 A HN 0.558 nan 8.150 nan 0.000 0.482 39 H N -0.989 117.462 119.070 -1.032 0.000 3.012 39 H HA 0.564 5.529 4.556 0.682 0.000 0.367 39 H C 0.526 175.396 175.328 -0.763 0.000 1.211 39 H CA -0.565 54.822 56.048 -1.102 0.000 1.139 39 H CB 1.296 30.774 29.762 -0.473 0.000 1.838 39 H HN 0.562 nan 8.280 nan 0.000 0.550 40 L N 1.238 122.023 121.223 -0.730 0.000 1.997 40 L HA -0.224 4.525 4.340 0.682 0.000 0.216 40 L C 1.111 178.052 176.870 0.119 0.000 1.074 40 L CA 2.606 57.350 54.840 -0.159 0.000 0.763 40 L CB -0.342 41.577 42.059 -0.233 0.000 0.890 40 L HN 0.875 nan 8.230 nan 0.000 0.434 41 D N -1.798 118.703 120.400 0.168 0.000 2.390 41 D HA -0.185 4.864 4.640 0.682 0.000 0.235 41 D C 1.546 177.815 176.300 -0.052 0.000 1.040 41 D CA 0.422 54.468 54.000 0.076 0.000 0.923 41 D CB -0.265 40.568 40.800 0.055 0.000 0.886 41 D HN 0.433 nan 8.370 nan 0.000 0.532 42 Q N -0.857 118.859 119.800 -0.139 0.000 2.444 42 Q HA 0.176 4.925 4.340 0.682 0.000 0.206 42 Q C -0.637 174.988 176.000 -0.624 0.000 0.948 42 Q CA 0.186 55.718 55.803 -0.452 0.000 0.946 42 Q CB 0.153 28.530 28.738 -0.602 0.000 1.027 42 Q HN 0.331 nan 8.270 nan 0.000 0.513 43 F N 0.012 119.956 119.950 -0.010 0.000 2.561 43 F HA 0.264 5.200 4.527 0.681 0.000 0.313 43 F C -0.120 175.692 175.800 0.020 0.000 1.126 43 F CA -1.104 56.925 58.000 0.049 0.000 0.918 43 F CB 1.683 40.740 39.000 0.094 0.000 1.199 43 F HN -0.187 nan 8.300 nan 0.000 0.444 44 E N 4.277 124.591 120.200 0.190 0.000 2.194 44 E HA 0.222 4.982 4.350 0.682 0.000 0.284 44 E C -0.317 176.365 176.600 0.137 0.000 1.035 44 E CA -0.781 55.689 56.400 0.117 0.000 0.836 44 E CB 0.798 30.534 29.700 0.059 0.000 1.070 44 E HN 0.709 nan 8.360 nan 0.000 0.401 45 R N 4.690 125.254 120.500 0.107 0.000 2.389 45 R HA 0.203 4.953 4.340 0.682 0.000 0.295 45 R C 0.067 176.404 176.300 0.061 0.000 1.075 45 R CA -0.142 56.006 56.100 0.080 0.000 1.005 45 R CB 0.618 30.957 30.300 0.065 0.000 0.987 45 R HN 0.591 nan 8.270 nan 0.000 0.452 46 I N 1.122 121.719 120.570 0.046 0.000 3.570 46 I HA 0.234 4.813 4.170 0.682 0.000 0.270 46 I C 0.388 176.515 176.117 0.016 0.000 1.162 46 I CA 0.098 61.420 61.300 0.038 0.000 1.413 46 I CB 0.402 38.431 38.000 0.049 0.000 1.437 46 I HN 0.635 nan 8.210 nan 0.000 0.457 47 K N -0.072 120.321 120.400 -0.012 0.000 2.587 47 K HA 0.332 5.061 4.320 0.682 0.000 0.276 47 K C -1.298 175.283 176.600 -0.033 0.000 0.956 47 K CA -0.486 55.797 56.287 -0.007 0.000 0.857 47 K CB 2.102 34.601 32.500 -0.001 0.000 1.431 47 K HN -0.198 nan 8.250 nan 0.000 0.420 48 T N 3.770 118.326 114.554 0.005 0.000 2.749 48 T HA 0.255 5.014 4.350 0.682 0.000 0.295 48 T C 1.058 175.748 174.700 -0.016 0.000 0.936 48 T CA -0.327 61.756 62.100 -0.029 0.000 1.060 48 T CB 0.416 69.281 68.868 -0.006 0.000 0.904 48 T HN 0.420 nan 8.240 nan 0.000 0.500 49 L N 2.188 123.330 121.223 -0.135 0.000 2.567 49 L HA 0.406 5.155 4.340 0.682 0.000 0.225 49 L C 1.308 178.066 176.870 -0.187 0.000 1.119 49 L CA -0.172 54.598 54.840 -0.116 0.000 0.871 49 L CB -0.139 41.695 42.059 -0.376 0.000 1.036 49 L HN 0.836 nan 8.230 nan 0.000 0.459 50 G N -0.951 107.493 108.800 -0.593 0.000 2.313 50 G HA2 0.323 4.692 3.960 0.682 0.000 0.296 50 G HA3 0.323 4.692 3.960 0.682 0.000 0.296 50 G C -1.360 173.141 174.900 -0.665 0.000 1.356 50 G CA -0.516 43.960 45.100 -1.040 0.000 0.833 50 G HN -0.229 nan 8.290 nan 0.000 0.552 51 T N -0.735 113.508 114.554 -0.518 0.000 2.907 51 T HA 0.842 5.601 4.350 0.682 0.000 0.292 51 T C 0.260 174.835 174.700 -0.209 0.000 1.043 51 T CA 0.162 62.095 62.100 -0.277 0.000 1.003 51 T CB 1.885 70.660 68.868 -0.155 0.000 1.084 51 T HN 1.419 nan 8.240 nan 0.000 0.483 52 G N -0.061 108.600 108.800 -0.232 0.000 2.733 52 G HA2 0.501 4.870 3.960 0.682 0.000 0.288 52 G HA3 0.501 4.870 3.960 0.682 0.000 0.288 52 G C 0.740 175.470 174.900 -0.284 0.000 1.373 52 G CA -0.600 44.323 45.100 -0.296 0.000 0.895 52 G HN 0.577 nan 8.290 nan 0.000 0.479 53 S N -0.727 114.797 115.700 -0.294 0.000 2.383 53 S HA -0.106 4.774 4.470 0.682 0.000 0.229 53 S C 1.381 175.974 174.600 -0.012 0.000 1.030 53 S CA 2.057 60.210 58.200 -0.079 0.000 1.002 53 S CB -0.352 62.915 63.200 0.112 0.000 0.829 53 S HN 0.631 nan 8.310 nan 0.000 0.467 54 F N -0.736 119.194 119.950 -0.033 0.000 2.683 54 F HA 0.731 5.667 4.527 0.682 0.000 0.306 54 F C 0.673 176.415 175.800 -0.096 0.000 1.102 54 F CA -0.413 57.553 58.000 -0.056 0.000 1.244 54 F CB 0.045 39.015 39.000 -0.050 0.000 1.029 54 F HN 0.150 nan 8.300 nan 0.000 0.545 55 G N 0.899 109.538 108.800 -0.268 0.000 2.435 55 G HA2 0.619 4.988 3.960 0.682 0.000 0.296 55 G HA3 0.619 4.988 3.960 0.682 0.000 0.296 55 G C -1.584 173.178 174.900 -0.229 0.000 1.240 55 G CA -0.817 44.157 45.100 -0.211 0.000 0.872 55 G HN 0.360 nan 8.290 nan 0.000 0.480 56 R N -1.974 118.408 120.500 -0.198 0.000 2.762 56 R HA 0.736 5.485 4.340 0.682 0.000 0.271 56 R C -2.036 174.172 176.300 -0.153 0.000 1.038 56 R CA -0.801 55.188 56.100 -0.185 0.000 0.906 56 R CB 1.381 31.587 30.300 -0.157 0.000 1.259 56 R HN 0.660 nan 8.270 nan 0.000 0.457 57 V N 1.648 121.471 119.914 -0.151 0.000 2.531 57 V HA 0.506 5.035 4.120 0.682 0.000 0.301 57 V C -0.335 175.690 176.094 -0.114 0.000 1.034 57 V CA -0.655 61.581 62.300 -0.107 0.000 0.865 57 V CB 1.739 33.518 31.823 -0.074 0.000 0.995 57 V HN 0.589 nan 8.190 nan 0.000 0.424 58 M N 4.504 124.053 119.600 -0.085 0.000 2.528 58 M HA 0.536 5.425 4.480 0.682 0.000 0.321 58 M C -0.921 175.316 176.300 -0.104 0.000 1.153 58 M CA -0.958 54.290 55.300 -0.087 0.000 0.951 58 M CB 2.290 34.863 32.600 -0.046 0.000 1.705 58 M HN 0.467 nan 8.290 nan 0.000 0.451 59 L N 3.782 124.906 121.223 -0.164 0.000 2.416 59 L HA 0.508 5.257 4.340 0.682 0.000 0.272 59 L C -0.642 176.193 176.870 -0.059 0.000 1.161 59 L CA 0.059 54.765 54.840 -0.224 0.000 0.845 59 L CB 0.724 42.550 42.059 -0.388 0.000 1.119 59 L HN 0.560 nan 8.230 nan 0.000 0.464 60 V N 1.947 121.878 119.914 0.028 0.000 3.159 60 V HA 0.647 5.176 4.120 0.682 0.000 0.308 60 V C -0.923 175.299 176.094 0.214 0.000 1.190 60 V CA -1.102 61.282 62.300 0.139 0.000 1.037 60 V CB 1.850 33.760 31.823 0.146 0.000 1.060 60 V HN 0.816 nan 8.190 nan 0.000 0.437 61 K N 1.035 121.544 120.400 0.181 0.000 2.292 61 K HA 0.478 5.207 4.320 0.682 0.000 0.257 61 K C -1.232 175.497 176.600 0.214 0.000 0.940 61 K CA -0.797 55.491 56.287 0.000 0.000 0.811 61 K CB 1.136 33.498 32.500 -0.231 0.000 1.120 61 K HN 1.055 nan 8.250 nan 0.000 0.428 62 H N 4.123 123.252 119.070 0.097 0.000 2.800 62 H HA 0.088 5.055 4.556 0.684 0.000 0.291 62 H C 0.903 176.132 175.328 -0.165 0.000 1.076 62 H CA 0.210 56.215 56.048 -0.072 0.000 1.452 62 H CB 0.823 30.672 29.762 0.145 0.000 1.461 62 H HN 0.669 nan 8.280 nan 0.000 0.488 63 M N 2.790 122.130 119.600 -0.433 0.000 2.202 63 M HA -0.148 4.742 4.480 0.682 0.000 0.262 63 M C 1.638 177.724 176.300 -0.356 0.000 1.063 63 M CA 1.350 56.449 55.300 -0.335 0.000 1.097 63 M CB 0.166 32.585 32.600 -0.301 0.000 1.382 63 M HN 0.648 nan 8.290 nan 0.000 0.413 64 E N -1.155 118.694 120.200 -0.586 0.000 2.107 64 E HA -0.079 4.680 4.350 0.682 0.000 0.191 64 E C 2.024 178.523 176.600 -0.169 0.000 0.982 64 E CA 1.915 58.090 56.400 -0.375 0.000 0.809 64 E CB -0.912 28.530 29.700 -0.429 0.000 0.756 64 E HN 0.646 nan 8.360 nan 0.000 0.459 65 T N -3.856 110.638 114.554 -0.100 0.000 2.969 65 T HA 0.377 5.136 4.350 0.682 0.000 0.250 65 T C 1.592 176.289 174.700 -0.005 0.000 1.021 65 T CA 0.536 62.654 62.100 0.030 0.000 1.003 65 T CB 0.511 69.492 68.868 0.188 0.000 1.040 65 T HN 0.252 nan 8.240 nan 0.000 0.492 66 G N 2.135 110.903 108.800 -0.052 0.000 2.155 66 G HA2 -0.253 4.117 3.960 0.682 0.000 0.257 66 G HA3 -0.253 4.117 3.960 0.682 0.000 0.257 66 G C -0.130 174.689 174.900 -0.135 0.000 0.983 66 G CA -0.041 45.003 45.100 -0.094 0.000 0.676 66 G HN 0.600 nan 8.290 nan 0.000 0.528 67 N N 0.856 119.503 118.700 -0.090 0.000 2.530 67 N HA 0.326 5.475 4.740 0.682 0.000 0.273 67 N C 0.159 175.437 175.510 -0.387 0.000 1.173 67 N CA 0.022 52.945 53.050 -0.213 0.000 0.967 67 N CB 0.341 38.670 38.487 -0.263 0.000 1.109 67 N HN 0.346 nan 8.380 nan 0.000 0.453 68 H N 1.650 120.574 119.070 -0.245 0.000 2.487 68 H HA 0.316 5.280 4.556 0.680 0.000 0.333 68 H C -0.583 174.581 175.328 -0.275 0.000 1.114 68 H CA 0.276 56.225 56.048 -0.163 0.000 1.310 68 H CB 0.818 30.547 29.762 -0.054 0.000 1.462 68 H HN 0.450 nan 8.280 nan 0.000 0.516 69 Y N -0.799 119.645 120.300 0.241 0.000 2.562 69 Y HA 0.401 5.356 4.550 0.674 0.000 0.345 69 Y C -0.231 175.727 175.900 0.097 0.000 1.045 69 Y CA -1.060 57.167 58.100 0.212 0.000 1.028 69 Y CB 1.559 40.152 38.460 0.221 0.000 1.297 69 Y HN 0.689 nan 8.280 nan 0.000 0.463 70 A N 3.122 126.139 122.820 0.329 0.000 2.276 70 A HA 0.644 5.374 4.320 0.682 0.000 0.300 70 A C -0.613 177.022 177.584 0.084 0.000 1.235 70 A CA -0.502 51.636 52.037 0.169 0.000 0.867 70 A CB 0.098 19.234 19.000 0.226 0.000 1.137 70 A HN 0.781 nan 8.150 nan 0.000 0.527 71 M N 3.790 123.389 119.600 -0.000 0.000 2.072 71 M HA 0.350 5.240 4.480 0.682 0.000 0.331 71 M C -0.342 175.929 176.300 -0.048 0.000 1.004 71 M CA -0.392 54.871 55.300 -0.062 0.000 0.952 71 M CB 0.673 33.189 32.600 -0.141 0.000 1.511 71 M HN 0.649 nan 8.290 nan 0.000 0.422 72 K N 5.777 126.151 120.400 -0.044 0.000 2.312 72 K HA 0.428 5.157 4.320 0.682 0.000 0.287 72 K C -1.474 175.059 176.600 -0.113 0.000 1.062 72 K CA -0.146 56.102 56.287 -0.064 0.000 0.934 72 K CB 0.491 32.972 32.500 -0.032 0.000 1.027 72 K HN 0.757 nan 8.250 nan 0.000 0.478 73 I N 5.947 126.426 120.570 -0.152 0.000 2.355 73 I HA 0.206 4.785 4.170 0.682 0.000 0.288 73 I C -1.063 174.883 176.117 -0.284 0.000 0.999 73 I CA -1.029 60.107 61.300 -0.274 0.000 1.163 73 I CB 1.206 39.106 38.000 -0.166 0.000 1.316 73 I HN 0.373 nan 8.210 nan 0.000 0.454 74 L N 5.780 126.779 121.223 -0.374 0.000 2.322 74 L HA 0.395 5.144 4.340 0.682 0.000 0.281 74 L C -0.034 176.653 176.870 -0.305 0.000 1.014 74 L CA -0.406 54.295 54.840 -0.232 0.000 0.815 74 L CB 1.371 43.335 42.059 -0.159 0.000 1.247 74 L HN 0.469 nan 8.230 nan 0.000 0.421 75 D N 3.082 123.390 120.400 -0.153 0.000 2.365 75 D HA 0.083 5.132 4.640 0.682 0.000 0.237 75 D C 0.952 177.147 176.300 -0.176 0.000 1.190 75 D CA -0.049 53.856 54.000 -0.159 0.000 0.867 75 D CB 1.006 41.767 40.800 -0.066 0.000 1.050 75 D HN 0.451 nan 8.370 nan 0.000 0.491 76 K N 2.392 122.615 120.400 -0.295 0.000 2.059 76 K HA -0.233 4.496 4.320 0.682 0.000 0.212 76 K C 1.878 178.458 176.600 -0.033 0.000 1.050 76 K CA 1.511 57.597 56.287 -0.335 0.000 0.927 76 K CB 0.166 32.465 32.500 -0.334 0.000 0.714 76 K HN 0.577 nan 8.250 nan 0.000 0.447 77 Q N 0.526 120.315 119.800 -0.018 0.000 2.084 77 Q HA -0.166 4.583 4.340 0.682 0.000 0.202 77 Q C 1.991 178.002 176.000 0.018 0.000 0.978 77 Q CA 1.383 57.199 55.803 0.021 0.000 0.844 77 Q CB -0.080 28.663 28.738 0.009 0.000 0.898 77 Q HN 0.297 nan 8.270 nan 0.000 0.426 78 K N 0.189 120.597 120.400 0.012 0.000 2.097 78 K HA -0.083 4.646 4.320 0.682 0.000 0.205 78 K C 2.164 178.758 176.600 -0.010 0.000 1.050 78 K CA 1.079 57.392 56.287 0.044 0.000 0.938 78 K CB -0.075 32.488 32.500 0.105 0.000 0.718 78 K HN 0.006 nan 8.250 nan 0.000 0.442 79 V N 1.298 121.158 119.914 -0.090 0.000 2.287 79 V HA -0.255 4.274 4.120 0.682 0.000 0.248 79 V C 2.324 178.343 176.094 -0.125 0.000 1.053 79 V CA 1.635 63.759 62.300 -0.293 0.000 1.027 79 V CB -0.409 31.284 31.823 -0.217 0.000 0.646 79 V HN 0.081 nan 8.190 nan 0.000 0.447 80 V N -0.341 119.587 119.914 0.024 0.000 2.287 80 V HA -0.311 4.218 4.120 0.682 0.000 0.248 80 V C 2.435 178.512 176.094 -0.030 0.000 1.053 80 V CA 2.219 64.519 62.300 0.000 0.000 1.027 80 V CB -0.767 31.072 31.823 0.027 0.000 0.646 80 V HN 0.536 nan 8.190 nan 0.000 0.447 81 K N -0.166 120.227 120.400 -0.013 0.000 2.063 81 K HA -0.134 4.595 4.320 0.682 0.000 0.208 81 K C 1.801 178.399 176.600 -0.004 0.000 1.048 81 K CA 1.419 57.705 56.287 -0.002 0.000 0.928 81 K CB -0.304 32.207 32.500 0.017 0.000 0.713 81 K HN 0.364 nan 8.250 nan 0.000 0.442 82 L N 0.800 122.012 121.223 -0.019 0.000 2.627 82 L HA 0.045 4.794 4.340 0.682 0.000 0.233 82 L C 0.030 176.883 176.870 -0.029 0.000 1.144 82 L CA 0.182 55.022 54.840 -0.001 0.000 0.892 82 L CB -0.188 41.894 42.059 0.038 0.000 1.039 82 L HN 0.160 nan 8.230 nan 0.000 0.442 83 K N 0.500 120.865 120.400 -0.059 0.000 3.071 83 K HA -0.201 4.528 4.320 0.682 0.000 0.265 83 K C 0.137 176.673 176.600 -0.107 0.000 1.060 83 K CA 0.222 56.467 56.287 -0.071 0.000 0.767 83 K CB -0.773 31.704 32.500 -0.038 0.000 1.241 83 K HN 0.320 nan 8.250 nan 0.000 0.486 84 Q N -0.553 119.152 119.800 -0.158 0.000 2.165 84 Q HA 0.237 4.986 4.340 0.682 0.000 0.245 84 Q C 1.342 177.274 176.000 -0.113 0.000 0.841 84 Q CA -0.034 55.667 55.803 -0.170 0.000 1.078 84 Q CB 0.344 28.849 28.738 -0.387 0.000 1.169 84 Q HN 0.464 nan 8.270 nan 0.000 0.475 85 I N 0.155 120.671 120.570 -0.089 0.000 2.133 85 I HA -0.278 4.301 4.170 0.682 0.000 0.238 85 I C 2.290 178.415 176.117 0.014 0.000 1.074 85 I CA 1.321 62.603 61.300 -0.031 0.000 1.342 85 I CB 0.073 37.947 38.000 -0.210 0.000 1.053 85 I HN 0.184 nan 8.210 nan 0.000 0.404 86 E N 0.661 120.829 120.200 -0.053 0.000 2.077 86 E HA -0.240 4.519 4.350 0.682 0.000 0.193 86 E C 2.076 178.765 176.600 0.147 0.000 0.989 86 E CA 1.697 58.106 56.400 0.015 0.000 0.800 86 E CB -0.230 29.450 29.700 -0.033 0.000 0.746 86 E HN 0.520 nan 8.360 nan 0.000 0.452 87 H N -1.466 117.661 119.070 0.095 0.000 2.387 87 H HA -0.082 4.885 4.556 0.685 0.000 0.299 87 H C 1.822 177.219 175.328 0.114 0.000 1.099 87 H CA 1.388 57.504 56.048 0.112 0.000 1.315 87 H CB 0.162 29.980 29.762 0.093 0.000 1.380 87 H HN 0.162 nan 8.280 nan 0.000 0.513 88 T N 0.725 115.418 114.554 0.232 0.000 2.812 88 T HA -0.060 4.699 4.350 0.682 0.000 0.264 88 T C 2.175 177.060 174.700 0.308 0.000 1.042 88 T CA 0.568 62.809 62.100 0.235 0.000 1.140 88 T CB -0.124 68.849 68.868 0.174 0.000 0.870 88 T HN 0.185 nan 8.240 nan 0.000 0.445 89 L N 1.286 122.691 121.223 0.302 0.000 2.012 89 L HA -0.166 4.583 4.340 0.682 0.000 0.210 89 L C 2.619 179.612 176.870 0.205 0.000 1.073 89 L CA 1.066 56.065 54.840 0.265 0.000 0.748 89 L CB -0.752 41.420 42.059 0.189 0.000 0.891 89 L HN 0.203 nan 8.230 nan 0.000 0.431 90 N N 0.146 118.988 118.700 0.238 0.000 2.037 90 N HA -0.273 4.876 4.740 0.682 0.000 0.196 90 N C 1.756 177.439 175.510 0.287 0.000 1.034 90 N CA 1.745 54.967 53.050 0.287 0.000 0.861 90 N CB -0.327 38.348 38.487 0.313 0.000 1.039 90 N HN 0.415 nan 8.380 nan 0.000 0.427 91 E N 0.768 121.126 120.200 0.264 0.000 2.038 91 E HA -0.219 4.540 4.350 0.682 0.000 0.195 91 E C 1.924 178.631 176.600 0.178 0.000 1.000 91 E CA 1.253 57.808 56.400 0.258 0.000 0.803 91 E CB 0.043 29.888 29.700 0.241 0.000 0.750 91 E HN 0.148 nan 8.360 nan 0.000 0.448 92 K N 0.978 121.455 120.400 0.129 0.000 2.025 92 K HA -0.179 4.550 4.320 0.682 0.000 0.207 92 K C 2.322 178.894 176.600 -0.046 0.000 1.049 92 K CA 1.311 57.573 56.287 -0.042 0.000 0.933 92 K CB -0.298 32.013 32.500 -0.315 0.000 0.714 92 K HN 0.048 nan 8.250 nan 0.000 0.438 93 R N 0.486 120.992 120.500 0.010 0.000 2.083 93 R HA -0.095 4.654 4.340 0.682 0.000 0.237 93 R C 2.471 178.912 176.300 0.236 0.000 1.137 93 R CA 1.738 57.849 56.100 0.018 0.000 0.951 93 R CB -0.258 30.000 30.300 -0.070 0.000 0.851 93 R HN 0.223 nan 8.270 nan 0.000 0.434 94 I N 0.272 121.069 120.570 0.377 0.000 2.202 94 I HA -0.266 4.313 4.170 0.682 0.000 0.242 94 I C 2.000 178.264 176.117 0.246 0.000 1.091 94 I CA 0.605 62.180 61.300 0.457 0.000 1.368 94 I CB -0.217 38.036 38.000 0.423 0.000 1.058 94 I HN 0.188 nan 8.210 nan 0.000 0.410 95 L N 0.913 122.174 121.223 0.063 0.000 2.083 95 L HA -0.223 4.527 4.340 0.682 0.000 0.209 95 L C 2.613 179.470 176.870 -0.021 0.000 1.083 95 L CA 1.982 56.767 54.840 -0.090 0.000 0.752 95 L CB -1.227 40.735 42.059 -0.161 0.000 0.899 95 L HN 0.446 nan 8.230 nan 0.000 0.433 96 Q N -1.255 118.541 119.800 -0.007 0.000 2.364 96 Q HA -0.037 4.713 4.340 0.682 0.000 0.207 96 Q C 1.780 177.798 176.000 0.030 0.000 0.970 96 Q CA 1.667 57.456 55.803 -0.023 0.000 0.888 96 Q CB -0.558 28.138 28.738 -0.069 0.000 0.951 96 Q HN 0.334 nan 8.270 nan 0.000 0.469 97 A N 0.709 123.602 122.820 0.121 0.000 2.063 97 A HA 0.327 5.056 4.320 0.682 0.000 0.211 97 A C 1.009 178.802 177.584 0.348 0.000 1.177 97 A CA 0.318 52.452 52.037 0.160 0.000 0.759 97 A CB -0.096 18.940 19.000 0.061 0.000 0.857 97 A HN 0.351 nan 8.150 nan 0.000 0.468 98 V N -1.369 118.766 119.914 0.368 0.000 3.214 98 V HA 0.550 5.080 4.120 0.682 0.000 0.306 98 V C -0.314 175.931 176.094 0.252 0.000 1.078 98 V CA -0.733 61.809 62.300 0.403 0.000 1.077 98 V CB 1.279 33.310 31.823 0.347 0.000 1.121 98 V HN 0.401 nan 8.190 nan 0.000 0.468 99 N N 0.864 119.722 118.700 0.263 0.000 2.839 99 N HA 0.384 5.533 4.740 0.682 0.000 0.258 99 N C -2.233 173.279 175.510 0.003 0.000 1.150 99 N CA -0.203 52.910 53.050 0.105 0.000 0.957 99 N CB 1.815 40.367 38.487 0.110 0.000 1.560 99 N HN 0.794 nan 8.380 nan 0.000 0.588 100 F N 4.496 124.265 119.950 -0.301 0.000 2.665 100 F HA 0.512 5.427 4.527 0.648 0.000 0.308 100 F C -1.752 173.812 175.800 -0.394 0.000 1.112 100 F CA -1.420 56.311 58.000 -0.448 0.000 0.972 100 F CB 1.736 40.294 39.000 -0.736 0.000 1.295 100 F HN 0.206 nan 8.300 nan 0.000 0.440 101 P HA -0.123 nan 4.420 nan 0.000 0.218 101 P C 0.626 177.549 177.300 -0.629 0.000 1.148 101 P CA 1.572 64.064 63.100 -1.014 0.000 0.822 101 P CB 0.014 30.715 31.700 -1.664 0.000 0.784 102 F N -0.643 119.256 119.950 -0.085 0.000 2.730 102 F HA 0.345 4.911 4.527 0.065 0.000 0.295 102 F C 0.874 176.766 175.800 0.154 0.000 1.143 102 F CA -0.561 57.485 58.000 0.077 0.000 1.367 102 F CB -0.577 38.502 39.000 0.131 0.000 0.970 102 F HN -0.218 nan 8.300 nan 0.000 0.514 103 L N 0.288 121.647 121.223 0.227 0.000 2.386 103 L HA 0.411 5.160 4.340 0.682 0.000 0.271 103 L C 0.204 177.140 176.870 0.110 0.000 0.993 103 L CA -0.974 53.990 54.840 0.208 0.000 0.819 103 L CB 2.419 44.596 42.059 0.197 0.000 1.294 103 L HN 0.049 nan 8.230 nan 0.000 0.414 104 T N -0.412 114.213 114.554 0.118 0.000 2.776 104 T HA 0.174 4.934 4.350 0.682 0.000 0.292 104 T C -0.017 174.672 174.700 -0.018 0.000 0.921 104 T CA -0.702 61.442 62.100 0.074 0.000 1.038 104 T CB 0.304 69.245 68.868 0.122 0.000 0.910 104 T HN 0.496 nan 8.240 nan 0.000 0.536 105 K N 3.816 124.197 120.400 -0.032 0.000 2.090 105 K HA 0.284 5.013 4.320 0.682 0.000 0.250 105 K C -0.396 176.164 176.600 -0.065 0.000 1.004 105 K CA -0.867 55.375 56.287 -0.075 0.000 0.919 105 K CB 0.621 33.096 32.500 -0.042 0.000 1.045 105 K HN 0.415 nan 8.250 nan 0.000 0.471 106 L N 3.191 124.362 121.223 -0.087 0.000 2.453 106 L HA 0.040 4.789 4.340 0.682 0.000 0.272 106 L C 1.581 178.343 176.870 -0.180 0.000 1.182 106 L CA 0.694 55.471 54.840 -0.105 0.000 0.858 106 L CB 0.385 42.387 42.059 -0.096 0.000 1.120 106 L HN 0.701 nan 8.230 nan 0.000 0.474 107 E N 2.667 122.696 120.200 -0.286 0.000 2.201 107 E HA 0.170 4.929 4.350 0.682 0.000 0.193 107 E C -0.344 175.634 176.600 -1.038 0.000 0.957 107 E CA 0.822 56.838 56.400 -0.641 0.000 0.858 107 E CB 0.288 29.549 29.700 -0.732 0.000 0.816 107 E HN 0.398 nan 8.360 nan 0.000 0.475 108 F N -0.296 119.585 119.950 -0.115 0.000 2.626 108 F HA 0.421 5.359 4.527 0.686 0.000 0.311 108 F C -0.066 175.746 175.800 0.020 0.000 1.088 108 F CA -1.116 56.887 58.000 0.005 0.000 0.949 108 F CB 1.889 40.955 39.000 0.111 0.000 1.322 108 F HN -0.270 nan 8.300 nan 0.000 0.461 109 S N 1.189 117.068 115.700 0.299 0.000 2.556 109 S HA 0.939 5.818 4.470 0.682 0.000 0.271 109 S C -1.375 173.462 174.600 0.395 0.000 1.135 109 S CA -0.678 57.623 58.200 0.168 0.000 0.858 109 S CB 2.338 65.502 63.200 -0.059 0.000 1.114 109 S HN 1.002 nan 8.310 nan 0.000 0.468 110 F N -1.298 118.859 119.950 0.345 0.000 2.858 110 F HA 0.811 5.747 4.527 0.682 0.000 0.319 110 F C -1.550 174.523 175.800 0.455 0.000 1.166 110 F CA -1.106 57.093 58.000 0.333 0.000 0.899 110 F CB 0.875 39.982 39.000 0.178 0.000 1.332 110 F HN 0.906 nan 8.300 nan 0.000 0.461 111 K N -0.153 120.562 120.400 0.525 0.000 2.509 111 K HA 0.762 5.492 4.320 0.682 0.000 0.266 111 K C -2.091 174.711 176.600 0.338 0.000 0.987 111 K CA -0.678 55.795 56.287 0.309 0.000 0.868 111 K CB 2.966 35.492 32.500 0.043 0.000 1.421 111 K HN 0.793 nan 8.250 nan 0.000 0.444 112 D N -0.519 120.037 120.400 0.260 0.000 2.898 112 D HA 0.144 5.193 4.640 0.682 0.000 0.266 112 D C 0.305 176.659 176.300 0.091 0.000 1.173 112 D CA -0.596 53.509 54.000 0.174 0.000 1.078 112 D CB 0.024 40.927 40.800 0.172 0.000 1.326 112 D HN 0.646 nan 8.370 nan 0.000 0.622 113 N N -1.147 117.598 118.700 0.076 0.000 2.149 113 N HA -0.119 5.030 4.740 0.682 0.000 0.188 113 N C 1.066 176.583 175.510 0.012 0.000 1.019 113 N CA 1.622 54.700 53.050 0.047 0.000 0.857 113 N CB 0.031 38.547 38.487 0.048 0.000 0.997 113 N HN 0.435 nan 8.380 nan 0.000 0.426 114 S N -1.277 114.419 115.700 -0.007 0.000 2.524 114 S HA 0.228 5.107 4.470 0.682 0.000 0.222 114 S C 0.204 174.704 174.600 -0.168 0.000 1.040 114 S CA -0.463 57.701 58.200 -0.059 0.000 0.915 114 S CB 0.494 63.675 63.200 -0.032 0.000 0.831 114 S HN 0.132 nan 8.310 nan 0.000 0.492 115 N N 1.151 119.718 118.700 -0.221 0.000 2.328 115 N HA 0.609 5.758 4.740 0.682 0.000 0.299 115 N C -1.411 173.673 175.510 -0.710 0.000 1.179 115 N CA -0.517 52.228 53.050 -0.508 0.000 0.793 115 N CB 1.817 39.901 38.487 -0.672 0.000 1.366 115 N HN 0.139 nan 8.380 nan 0.000 0.493 116 L N 1.016 121.687 121.223 -0.920 0.000 2.331 116 L HA 0.553 5.302 4.340 0.682 0.000 0.275 116 L C -1.080 175.221 176.870 -0.948 0.000 1.022 116 L CA -0.780 53.464 54.840 -0.993 0.000 0.812 116 L CB 0.756 42.046 42.059 -1.281 0.000 1.257 116 L HN 0.425 nan 8.230 nan 0.000 0.435 117 Y N 1.846 121.897 120.300 -0.415 0.000 2.421 117 Y HA 0.606 5.564 4.550 0.680 0.000 0.339 117 Y C -0.352 175.367 175.900 -0.303 0.000 0.996 117 Y CA -0.615 57.183 58.100 -0.504 0.000 1.046 117 Y CB 2.194 39.945 38.460 -1.181 0.000 1.226 117 Y HN 0.413 nan 8.280 nan 0.000 0.445 118 M N 4.064 123.631 119.600 -0.055 0.000 2.204 118 M HA 0.541 5.430 4.480 0.682 0.000 0.293 118 M C -1.525 174.744 176.300 -0.051 0.000 0.994 118 M CA -0.807 54.484 55.300 -0.016 0.000 0.925 118 M CB 2.043 34.671 32.600 0.046 0.000 1.577 118 M HN 0.309 nan 8.290 nan 0.000 0.439 119 V N 5.340 125.225 119.914 -0.049 0.000 2.398 119 V HA 0.621 5.150 4.120 0.682 0.000 0.286 119 V C -0.015 176.049 176.094 -0.049 0.000 1.026 119 V CA -0.518 61.742 62.300 -0.067 0.000 0.868 119 V CB 1.457 33.231 31.823 -0.081 0.000 0.982 119 V HN 0.930 nan 8.190 nan 0.000 0.443 120 M N 1.736 121.360 119.600 0.039 0.000 2.658 120 M HA 0.682 5.572 4.480 0.682 0.000 0.295 120 M C -0.366 176.105 176.300 0.285 0.000 1.248 120 M CA -0.817 54.542 55.300 0.098 0.000 0.843 120 M CB 2.101 34.752 32.600 0.086 0.000 1.749 120 M HN 0.550 nan 8.290 nan 0.000 0.464 121 E N 1.420 121.783 120.200 0.271 0.000 2.465 121 E HA -0.029 4.731 4.350 0.682 0.000 0.260 121 E C -1.746 175.041 176.600 0.312 0.000 0.980 121 E CA -0.044 56.551 56.400 0.325 0.000 0.927 121 E CB 0.545 30.358 29.700 0.187 0.000 0.934 121 E HN 0.550 nan 8.360 nan 0.000 0.459 122 Y N 3.628 124.041 120.300 0.189 0.000 2.359 122 Y HA 0.380 5.348 4.550 0.696 0.000 0.334 122 Y C -0.650 175.340 175.900 0.150 0.000 1.058 122 Y CA -0.924 57.269 58.100 0.154 0.000 1.244 122 Y CB 0.893 39.431 38.460 0.130 0.000 1.187 122 Y HN 0.481 nan 8.280 nan 0.000 0.510 123 A N 9.739 132.346 122.820 -0.355 0.000 2.280 123 A HA 0.416 5.145 4.320 0.682 0.000 0.320 123 A C -1.985 175.300 177.584 -0.499 0.000 1.366 123 A CA -1.578 50.286 52.037 -0.289 0.000 0.938 123 A CB 0.259 19.268 19.000 0.016 0.000 1.157 123 A HN 0.707 nan 8.150 nan 0.000 0.536 124 P HA -0.087 nan 4.420 nan 0.000 0.223 124 P C 1.424 178.781 177.300 0.095 0.000 1.151 124 P CA 1.548 64.508 63.100 -0.234 0.000 0.787 124 P CB 0.153 31.808 31.700 -0.074 0.000 0.788 125 G N -0.522 108.296 108.800 0.029 0.000 2.559 125 G HA2 0.230 4.599 3.960 0.682 0.000 0.216 125 G HA3 0.230 4.599 3.960 0.682 0.000 0.216 125 G C 0.882 175.838 174.900 0.094 0.000 1.126 125 G CA 0.559 45.706 45.100 0.077 0.000 0.778 125 G HN 0.644 nan 8.290 nan 0.000 0.543 126 G N -0.424 108.219 108.800 -0.261 0.000 2.698 126 G HA2 -0.166 4.203 3.960 0.682 0.000 0.225 126 G HA3 -0.166 4.203 3.960 0.682 0.000 0.225 126 G C -0.467 174.283 174.900 -0.249 0.000 1.345 126 G CA -0.352 44.218 45.100 -0.883 0.000 0.871 126 G HN 0.470 nan 8.290 nan 0.000 0.540 127 E N -0.241 119.856 120.200 -0.172 0.000 2.331 127 E HA 0.398 5.157 4.350 0.682 0.000 0.272 127 E C 1.684 178.424 176.600 0.232 0.000 1.036 127 E CA -0.148 56.308 56.400 0.093 0.000 0.864 127 E CB 1.259 31.056 29.700 0.161 0.000 1.035 127 E HN 0.573 nan 8.360 nan 0.000 0.408 128 M N 3.371 123.091 119.600 0.200 0.000 2.108 128 M HA -0.239 4.650 4.480 0.682 0.000 0.257 128 M C 1.769 178.217 176.300 0.247 0.000 1.071 128 M CA 1.723 57.148 55.300 0.209 0.000 1.093 128 M CB -0.154 32.488 32.600 0.071 0.000 1.345 128 M HN 0.735 nan 8.290 nan 0.000 0.403 129 F N 0.789 120.787 119.950 0.080 0.000 2.063 129 F HA -0.324 4.608 4.527 0.675 0.000 0.298 129 F C 2.227 178.030 175.800 0.004 0.000 1.105 129 F CA 2.494 60.519 58.000 0.040 0.000 1.215 129 F CB -0.745 38.279 39.000 0.039 0.000 0.972 129 F HN 0.199 nan 8.300 nan 0.000 0.483 130 S N -0.618 115.109 115.700 0.045 0.000 2.368 130 S HA -0.219 4.660 4.470 0.682 0.000 0.225 130 S C 1.851 176.279 174.600 -0.287 0.000 1.030 130 S CA 1.385 59.483 58.200 -0.169 0.000 0.999 130 S CB -0.668 62.416 63.200 -0.194 0.000 0.844 130 S HN 0.565 nan 8.310 nan 0.000 0.459 131 H N 0.154 119.191 119.070 -0.054 0.000 2.403 131 H HA 0.092 5.058 4.556 0.683 0.000 0.298 131 H C 2.237 177.531 175.328 -0.056 0.000 1.059 131 H CA 1.052 57.064 56.048 -0.059 0.000 1.363 131 H CB -0.534 29.187 29.762 -0.068 0.000 1.410 131 H HN 0.238 nan 8.280 nan 0.000 0.528 132 L N 1.386 122.626 121.223 0.029 0.000 2.046 132 L HA -0.125 4.624 4.340 0.682 0.000 0.208 132 L C 2.405 179.057 176.870 -0.365 0.000 1.077 132 L CA 1.437 56.065 54.840 -0.352 0.000 0.747 132 L CB -0.300 41.466 42.059 -0.488 0.000 0.896 132 L HN -0.045 nan 8.230 nan 0.000 0.432 133 R N -0.367 119.893 120.500 -0.399 0.000 2.075 133 R HA -0.127 4.622 4.340 0.682 0.000 0.232 133 R C 2.401 178.559 176.300 -0.237 0.000 1.126 133 R CA 1.558 57.427 56.100 -0.386 0.000 0.963 133 R CB -0.713 29.239 30.300 -0.580 0.000 0.858 133 R HN 0.445 nan 8.270 nan 0.000 0.435 134 R N 0.747 121.130 120.500 -0.194 0.000 2.070 134 R HA -0.011 4.739 4.340 0.682 0.000 0.232 134 R C 2.269 178.516 176.300 -0.089 0.000 1.138 134 R CA 1.406 57.434 56.100 -0.120 0.000 0.936 134 R CB -0.255 29.987 30.300 -0.097 0.000 0.839 134 R HN 0.122 nan 8.270 nan 0.000 0.429 135 I N -0.290 120.235 120.570 -0.075 0.000 2.830 135 I HA -0.035 4.544 4.170 0.682 0.000 0.263 135 I C 1.710 177.777 176.117 -0.082 0.000 1.230 135 I CA 1.000 62.272 61.300 -0.048 0.000 1.480 135 I CB -0.107 37.899 38.000 0.010 0.000 1.095 135 I HN 0.715 nan 8.210 nan 0.000 0.455 136 G N 1.904 110.619 108.800 -0.141 0.000 3.586 136 G HA2 -0.270 4.099 3.960 0.682 0.000 0.212 136 G HA3 -0.270 4.099 3.960 0.682 0.000 0.212 136 G C 0.494 175.253 174.900 -0.236 0.000 1.411 136 G CA 0.148 45.157 45.100 -0.153 0.000 0.898 136 G HN 0.516 nan 8.290 nan 0.000 0.575 137 R N -0.957 119.400 120.500 -0.239 0.000 2.692 137 R HA 0.688 5.437 4.340 0.682 0.000 0.269 137 R C -1.371 174.825 176.300 -0.174 0.000 1.030 137 R CA -1.008 54.897 56.100 -0.326 0.000 0.882 137 R CB 0.512 30.690 30.300 -0.204 0.000 1.250 137 R HN 0.300 nan 8.270 nan 0.000 0.465 138 F N 0.869 120.715 119.950 -0.174 0.000 2.403 138 F HA 0.455 5.391 4.527 0.682 0.000 0.326 138 F C 0.986 176.722 175.800 -0.106 0.000 1.081 138 F CA -1.136 56.723 58.000 -0.235 0.000 1.041 138 F CB 1.710 40.486 39.000 -0.374 0.000 1.234 138 F HN 0.724 nan 8.300 nan 0.000 0.503 139 S N 0.259 116.055 115.700 0.161 0.000 2.593 139 S HA 0.139 5.018 4.470 0.682 0.000 0.269 139 S C 0.836 175.496 174.600 0.099 0.000 1.334 139 S CA -0.561 57.688 58.200 0.082 0.000 1.015 139 S CB 0.725 63.952 63.200 0.044 0.000 0.912 139 S HN 0.668 nan 8.310 nan 0.000 0.541 140 E N 1.244 121.478 120.200 0.057 0.000 2.077 140 E HA -0.098 4.661 4.350 0.682 0.000 0.193 140 E C -0.820 175.757 176.600 -0.037 0.000 0.989 140 E CA 1.250 57.711 56.400 0.101 0.000 0.800 140 E CB -1.409 28.373 29.700 0.137 0.000 0.746 140 E HN 0.588 nan 8.360 nan 0.000 0.452 141 P HA -0.167 nan 4.420 nan 0.000 0.217 141 P C 1.094 178.296 177.300 -0.164 0.000 1.150 141 P CA 1.284 64.255 63.100 -0.216 0.000 0.832 141 P CB -0.054 31.528 31.700 -0.197 0.000 0.787 142 H N -0.530 118.410 119.070 -0.217 0.000 2.326 142 H HA -0.041 4.920 4.556 0.675 0.000 0.301 142 H C 1.896 177.046 175.328 -0.297 0.000 1.081 142 H CA 1.336 57.176 56.048 -0.346 0.000 1.334 142 H CB -0.175 29.401 29.762 -0.310 0.000 1.385 142 H HN -0.011 nan 8.280 nan 0.000 0.504 143 A N 0.861 123.789 122.820 0.180 0.000 1.969 143 A HA -0.144 4.585 4.320 0.682 0.000 0.218 143 A C 2.338 180.110 177.584 0.314 0.000 1.169 143 A CA 1.344 53.580 52.037 0.332 0.000 0.635 143 A CB -0.536 18.685 19.000 0.368 0.000 0.810 143 A HN 0.488 nan 8.150 nan 0.000 0.445 144 R N -1.585 118.971 120.500 0.092 0.000 2.092 144 R HA -0.121 4.628 4.340 0.682 0.000 0.231 144 R C 1.926 178.209 176.300 -0.029 0.000 1.119 144 R CA 1.599 57.605 56.100 -0.156 0.000 0.970 144 R CB -0.450 29.322 30.300 -0.879 0.000 0.864 144 R HN 0.462 nan 8.270 nan 0.000 0.440 145 F N 0.719 120.501 119.950 -0.281 0.000 2.095 145 F HA -0.266 4.689 4.527 0.713 0.000 0.298 145 F C 1.413 177.069 175.800 -0.239 0.000 1.104 145 F CA 1.609 59.387 58.000 -0.370 0.000 1.232 145 F CB -0.400 38.240 39.000 -0.600 0.000 0.987 145 F HN 0.010 nan 8.300 nan 0.000 0.475 146 Y N 0.351 120.605 120.300 -0.077 0.000 2.220 146 Y HA 0.021 4.973 4.550 0.670 0.000 0.291 146 Y C 2.656 178.515 175.900 -0.068 0.000 1.129 146 Y CA 0.576 58.587 58.100 -0.149 0.000 1.161 146 Y CB -1.689 36.813 38.460 0.071 0.000 0.997 146 Y HN 0.156 nan 8.280 nan 0.000 0.522 147 A N 0.390 123.388 122.820 0.295 0.000 1.908 147 A HA -0.178 4.551 4.320 0.682 0.000 0.218 147 A C 2.532 180.313 177.584 0.329 0.000 1.181 147 A CA 2.146 54.416 52.037 0.389 0.000 0.627 147 A CB -1.264 18.138 19.000 0.669 0.000 0.818 147 A HN 0.397 nan 8.150 nan 0.000 0.445 148 A N -0.764 122.200 122.820 0.240 0.000 1.908 148 A HA -0.264 4.465 4.320 0.682 0.000 0.218 148 A C 2.113 179.774 177.584 0.128 0.000 1.181 148 A CA 1.860 53.972 52.037 0.124 0.000 0.627 148 A CB -0.594 18.243 19.000 -0.273 0.000 0.818 148 A HN 0.680 nan 8.150 nan 0.000 0.445 149 Q N -0.851 118.843 119.800 -0.177 0.000 2.167 149 Q HA -0.072 4.677 4.340 0.682 0.000 0.202 149 Q C 1.911 177.880 176.000 -0.051 0.000 0.970 149 Q CA 1.086 56.658 55.803 -0.386 0.000 0.855 149 Q CB -0.178 27.978 28.738 -0.969 0.000 0.911 149 Q HN 0.613 nan 8.270 nan 0.000 0.438 150 I N -0.048 120.480 120.570 -0.070 0.000 2.286 150 I HA -0.180 4.399 4.170 0.682 0.000 0.245 150 I C 2.241 178.252 176.117 -0.178 0.000 1.104 150 I CA 0.948 62.111 61.300 -0.228 0.000 1.397 150 I CB -1.100 36.734 38.000 -0.275 0.000 1.072 150 I HN 0.047 nan 8.210 nan 0.000 0.417 151 V N 1.191 121.183 119.914 0.130 0.000 2.332 151 V HA -0.263 4.266 4.120 0.682 0.000 0.248 151 V C 2.606 178.871 176.094 0.285 0.000 1.055 151 V CA 1.631 64.113 62.300 0.304 0.000 1.038 151 V CB -0.561 31.390 31.823 0.213 0.000 0.651 151 V HN 0.325 nan 8.190 nan 0.000 0.450 152 L N -0.659 120.759 121.223 0.325 0.000 2.109 152 L HA -0.120 4.630 4.340 0.682 0.000 0.207 152 L C 2.609 179.702 176.870 0.372 0.000 1.086 152 L CA 1.690 56.794 54.840 0.441 0.000 0.760 152 L CB -0.882 41.608 42.059 0.719 0.000 0.910 152 L HN 0.342 nan 8.230 nan 0.000 0.437 153 T N -0.285 114.480 114.554 0.350 0.000 2.708 153 T HA -0.129 4.630 4.350 0.682 0.000 0.266 153 T C 1.702 176.439 174.700 0.061 0.000 1.037 153 T CA 1.191 63.354 62.100 0.105 0.000 1.146 153 T CB -0.228 68.768 68.868 0.213 0.000 0.865 153 T HN 0.053 nan 8.240 nan 0.000 0.435 154 F N 1.588 121.433 119.950 -0.175 0.000 2.171 154 F HA 0.040 4.987 4.527 0.700 0.000 0.300 154 F C 2.463 178.010 175.800 -0.421 0.000 1.090 154 F CA 0.344 58.014 58.000 -0.551 0.000 1.293 154 F CB -1.050 37.437 39.000 -0.856 0.000 1.013 154 F HN 0.299 nan 8.300 nan 0.000 0.486 155 E N -0.552 119.756 120.200 0.181 0.000 2.070 155 E HA -0.318 4.441 4.350 0.682 0.000 0.197 155 E C 2.308 178.929 176.600 0.034 0.000 1.004 155 E CA 1.674 58.177 56.400 0.172 0.000 0.805 155 E CB -0.542 29.260 29.700 0.171 0.000 0.744 155 E HN 0.424 nan 8.360 nan 0.000 0.451 156 Y N 1.016 121.189 120.300 -0.212 0.000 2.114 156 Y HA -0.219 4.758 4.550 0.713 0.000 0.284 156 Y C 2.011 177.741 175.900 -0.283 0.000 1.143 156 Y CA 1.942 59.831 58.100 -0.351 0.000 1.135 156 Y CB -0.352 37.529 38.460 -0.966 0.000 0.980 156 Y HN 0.033 nan 8.280 nan 0.000 0.499 157 L N -0.695 120.395 121.223 -0.222 0.000 2.012 157 L HA -0.291 4.458 4.340 0.682 0.000 0.210 157 L C 2.499 179.251 176.870 -0.197 0.000 1.073 157 L CA 1.577 56.272 54.840 -0.242 0.000 0.748 157 L CB -0.855 41.163 42.059 -0.069 0.000 0.891 157 L HN 0.330 nan 8.230 nan 0.000 0.431 158 H N -0.563 118.393 119.070 -0.189 0.000 2.423 158 H HA -0.091 4.881 4.556 0.693 0.000 0.297 158 H C 2.607 177.828 175.328 -0.179 0.000 1.075 158 H CA 1.306 57.258 56.048 -0.159 0.000 1.342 158 H CB -0.488 29.249 29.762 -0.042 0.000 1.395 158 H HN 0.403 nan 8.280 nan 0.000 0.530 159 S N 0.314 115.962 115.700 -0.086 0.000 2.419 159 S HA -0.083 4.797 4.470 0.682 0.000 0.233 159 S C 1.630 176.064 174.600 -0.277 0.000 1.016 159 S CA 0.754 58.859 58.200 -0.158 0.000 0.974 159 S CB -0.280 62.819 63.200 -0.168 0.000 0.786 159 S HN 0.103 nan 8.310 nan 0.000 0.492 160 L N 1.857 122.816 121.223 -0.440 0.000 2.611 160 L HA 0.315 5.064 4.340 0.682 0.000 0.229 160 L C 0.202 176.785 176.870 -0.478 0.000 1.137 160 L CA 0.332 54.803 54.840 -0.615 0.000 0.901 160 L CB -1.082 40.295 42.059 -1.137 0.000 1.098 160 L HN 0.229 nan 8.230 nan 0.000 0.456 161 D N -0.539 119.684 120.400 -0.295 0.000 3.017 161 D HA -0.199 4.850 4.640 0.682 0.000 0.220 161 D C -0.017 176.156 176.300 -0.212 0.000 1.141 161 D CA 0.550 54.416 54.000 -0.222 0.000 0.848 161 D CB -1.333 39.346 40.800 -0.201 0.000 1.102 161 D HN 0.261 nan 8.370 nan 0.000 0.427 162 L N 0.919 122.024 121.223 -0.197 0.000 2.295 162 L HA 0.531 5.280 4.340 0.682 0.000 0.285 162 L C 0.830 177.698 176.870 -0.003 0.000 1.035 162 L CA -0.713 54.063 54.840 -0.107 0.000 0.806 162 L CB 1.519 43.509 42.059 -0.115 0.000 1.214 162 L HN -0.120 nan 8.230 nan 0.000 0.426 163 I N 1.890 122.447 120.570 -0.022 0.000 2.392 163 I HA 0.122 4.702 4.170 0.682 0.000 0.295 163 I C 0.165 176.288 176.117 0.010 0.000 0.985 163 I CA -0.541 60.736 61.300 -0.039 0.000 1.221 163 I CB 1.708 39.659 38.000 -0.081 0.000 1.366 163 I HN 0.612 nan 8.210 nan 0.000 0.467 164 Y N 5.973 126.154 120.300 -0.199 0.000 2.230 164 Y HA 0.072 5.054 4.550 0.720 0.000 0.294 164 Y C 1.480 177.293 175.900 -0.146 0.000 1.120 164 Y CA 0.845 58.804 58.100 -0.236 0.000 1.129 164 Y CB 0.214 38.495 38.460 -0.299 0.000 1.040 164 Y HN 0.569 nan 8.280 nan 0.000 0.519 165 R N -0.161 120.124 120.500 -0.358 0.000 3.963 165 R HA -0.216 4.533 4.340 0.682 0.000 0.394 165 R C -0.637 175.429 176.300 -0.390 0.000 1.131 165 R CA 1.089 57.002 56.100 -0.311 0.000 1.059 165 R CB -2.097 28.089 30.300 -0.191 0.000 1.614 165 R HN 0.413 nan 8.270 nan 0.000 0.546 166 D N 0.160 120.150 120.400 -0.684 0.000 3.118 166 D HA 0.123 5.172 4.640 0.682 0.000 0.352 166 D C -0.869 175.342 176.300 -0.149 0.000 1.498 166 D CA -0.441 53.317 54.000 -0.404 0.000 0.759 166 D CB 0.329 40.943 40.800 -0.312 0.000 1.251 166 D HN 0.036 nan 8.370 nan 0.000 0.504 167 L N 2.321 123.623 121.223 0.133 0.000 2.513 167 L HA 0.241 4.990 4.340 0.682 0.000 0.272 167 L C 0.058 176.793 176.870 -0.224 0.000 1.187 167 L CA 1.042 56.047 54.840 0.276 0.000 0.895 167 L CB -0.214 42.111 42.059 0.443 0.000 1.147 167 L HN 0.245 nan 8.230 nan 0.000 0.483 168 K N 2.991 123.271 120.400 -0.200 0.000 2.642 168 K HA 0.434 5.163 4.320 0.682 0.000 0.290 168 K C -2.805 173.758 176.600 -0.061 0.000 1.006 168 K CA -1.381 54.639 56.287 -0.445 0.000 0.869 168 K CB 0.615 32.806 32.500 -0.515 0.000 1.499 168 K HN 0.034 nan 8.250 nan 0.000 0.403 169 P HA -0.127 nan 4.420 nan 0.000 0.218 169 P C 0.374 177.783 177.300 0.182 0.000 1.149 169 P CA 1.234 64.437 63.100 0.172 0.000 0.817 169 P CB 0.153 32.021 31.700 0.281 0.000 0.785 170 E N -0.707 119.554 120.200 0.103 0.000 2.209 170 E HA -0.144 4.615 4.350 0.682 0.000 0.196 170 E C 1.205 177.842 176.600 0.062 0.000 0.993 170 E CA 0.961 57.360 56.400 -0.002 0.000 0.819 170 E CB -0.661 28.935 29.700 -0.173 0.000 0.745 170 E HN 0.244 nan 8.360 nan 0.000 0.477 171 N N -0.378 118.371 118.700 0.083 0.000 2.280 171 N HA 0.112 5.261 4.740 0.682 0.000 0.192 171 N C -0.686 174.909 175.510 0.141 0.000 1.109 171 N CA 0.192 53.323 53.050 0.135 0.000 0.855 171 N CB 0.519 39.120 38.487 0.189 0.000 0.974 171 N HN 0.097 nan 8.380 nan 0.000 0.482 172 L N 1.214 122.505 121.223 0.113 0.000 2.294 172 L HA 0.445 5.194 4.340 0.682 0.000 0.283 172 L C -0.321 176.600 176.870 0.086 0.000 1.015 172 L CA -0.385 54.504 54.840 0.080 0.000 0.831 172 L CB 1.036 43.110 42.059 0.025 0.000 1.217 172 L HN -0.179 nan 8.230 nan 0.000 0.420 173 M N 4.411 124.077 119.600 0.110 0.000 2.264 173 M HA 0.454 5.343 4.480 0.682 0.000 0.352 173 M C -0.180 176.167 176.300 0.079 0.000 1.173 173 M CA -0.427 54.944 55.300 0.120 0.000 1.075 173 M CB 1.877 34.585 32.600 0.181 0.000 1.621 173 M HN 0.413 nan 8.290 nan 0.000 0.457 174 I N 3.281 123.889 120.570 0.063 0.000 2.342 174 I HA 0.098 4.677 4.170 0.682 0.000 0.291 174 I C 0.457 176.604 176.117 0.049 0.000 1.010 174 I CA -0.682 60.651 61.300 0.055 0.000 1.308 174 I CB 0.811 38.837 38.000 0.043 0.000 1.400 174 I HN 0.630 nan 8.210 nan 0.000 0.488 175 D N 4.576 125.017 120.400 0.070 0.000 2.478 175 D HA 0.006 5.056 4.640 0.682 0.000 0.269 175 D C 0.750 177.036 176.300 -0.023 0.000 1.232 175 D CA -0.430 53.583 54.000 0.023 0.000 1.059 175 D CB 0.554 41.387 40.800 0.054 0.000 1.104 175 D HN 0.394 nan 8.370 nan 0.000 0.566 176 Q N -0.987 118.766 119.800 -0.079 0.000 2.170 176 Q HA -0.150 4.599 4.340 0.682 0.000 0.203 176 Q C 1.799 177.728 176.000 -0.118 0.000 0.976 176 Q CA 1.761 57.472 55.803 -0.153 0.000 0.858 176 Q CB -0.170 28.418 28.738 -0.251 0.000 0.907 176 Q HN 0.590 nan 8.270 nan 0.000 0.433 177 Q N -1.747 118.036 119.800 -0.027 0.000 2.444 177 Q HA 0.166 4.915 4.340 0.682 0.000 0.206 177 Q C 0.629 176.721 176.000 0.153 0.000 0.948 177 Q CA 0.467 56.303 55.803 0.056 0.000 0.946 177 Q CB 0.451 29.244 28.738 0.093 0.000 1.027 177 Q HN 0.558 nan 8.270 nan 0.000 0.513 178 G N 0.068 108.931 108.800 0.105 0.000 2.157 178 G HA2 -0.282 4.087 3.960 0.682 0.000 0.248 178 G HA3 -0.282 4.087 3.960 0.682 0.000 0.248 178 G C -0.305 174.775 174.900 0.301 0.000 0.979 178 G CA -0.178 44.979 45.100 0.095 0.000 0.650 178 G HN 0.254 nan 8.290 nan 0.000 0.529 179 Y N 0.089 120.523 120.300 0.222 0.000 2.326 179 Y HA 0.647 5.559 4.550 0.603 0.000 0.324 179 Y C 1.173 177.150 175.900 0.128 0.000 1.291 179 Y CA -1.105 57.125 58.100 0.216 0.000 1.348 179 Y CB 0.550 39.113 38.460 0.172 0.000 1.294 179 Y HN 0.026 nan 8.280 nan 0.000 0.525 180 I N 1.845 122.512 120.570 0.161 0.000 2.577 180 I HA 0.253 4.832 4.170 0.682 0.000 0.300 180 I C -0.349 175.886 176.117 0.197 0.000 0.990 180 I CA -1.158 60.192 61.300 0.084 0.000 1.283 180 I CB 1.057 39.024 38.000 -0.055 0.000 1.411 180 I HN 0.460 nan 8.210 nan 0.000 0.515 181 K N 4.135 124.631 120.400 0.160 0.000 2.502 181 K HA 0.443 5.172 4.320 0.682 0.000 0.254 181 K C -1.064 175.637 176.600 0.167 0.000 0.947 181 K CA -0.715 55.688 56.287 0.192 0.000 0.834 181 K CB 2.376 34.978 32.500 0.169 0.000 1.112 181 K HN 0.238 nan 8.250 nan 0.000 0.427 182 V N 2.511 122.529 119.914 0.172 0.000 2.585 182 V HA 0.077 4.606 4.120 0.682 0.000 0.296 182 V C 0.680 176.943 176.094 0.282 0.000 1.035 182 V CA 0.392 62.769 62.300 0.128 0.000 1.084 182 V CB 1.063 32.867 31.823 -0.031 0.000 0.953 182 V HN 0.804 nan 8.190 nan 0.000 0.483 183 T N 2.416 117.148 114.554 0.297 0.000 2.804 183 T HA 0.446 5.205 4.350 0.682 0.000 0.290 183 T C -0.911 174.065 174.700 0.461 0.000 1.099 183 T CA -0.252 62.089 62.100 0.402 0.000 1.011 183 T CB 1.347 70.376 68.868 0.268 0.000 1.291 183 T HN 0.918 nan 8.240 nan 0.000 0.523 184 D N 0.575 121.252 120.400 0.462 0.000 4.478 184 D HA -0.154 4.895 4.640 0.682 0.000 0.238 184 D C -0.847 175.741 176.300 0.479 0.000 1.056 184 D CA 0.493 54.718 54.000 0.376 0.000 1.245 184 D CB -0.901 40.016 40.800 0.195 0.000 0.794 184 D HN 0.401 nan 8.370 nan 0.000 0.394 185 F N 1.261 121.337 119.950 0.209 0.000 2.850 185 F HA 0.380 5.297 4.527 0.650 0.000 0.306 185 F C 2.084 177.926 175.800 0.069 0.000 1.162 185 F CA 0.076 58.222 58.000 0.243 0.000 1.327 185 F CB 0.665 39.822 39.000 0.262 0.000 0.953 185 F HN 0.382 nan 8.300 nan 0.000 0.507 186 G N -0.384 108.441 108.800 0.042 0.000 2.462 186 G HA2 -0.259 4.110 3.960 0.682 0.000 0.220 186 G HA3 -0.259 4.110 3.960 0.682 0.000 0.220 186 G C 1.121 175.761 174.900 -0.432 0.000 1.121 186 G CA 0.861 45.844 45.100 -0.194 0.000 0.758 186 G HN 0.305 nan 8.290 nan 0.000 0.559 187 F N 0.866 120.765 119.950 -0.085 0.000 2.661 187 F HA 0.589 5.523 4.527 0.679 0.000 0.306 187 F C 1.370 177.052 175.800 -0.195 0.000 1.094 187 F CA -1.213 56.622 58.000 -0.275 0.000 1.254 187 F CB 0.088 38.908 39.000 -0.299 0.000 1.040 187 F HN 0.144 nan 8.300 nan 0.000 0.562 188 A N 1.314 124.186 122.820 0.086 0.000 2.425 188 A HA 0.489 5.218 4.320 0.682 0.000 0.249 188 A C 0.211 177.907 177.584 0.186 0.000 1.084 188 A CA -0.101 52.029 52.037 0.155 0.000 0.781 188 A CB 0.396 19.622 19.000 0.376 0.000 1.019 188 A HN 0.251 nan 8.150 nan 0.000 0.490 189 K N 1.435 121.922 120.400 0.145 0.000 2.525 189 K HA 0.343 5.072 4.320 0.682 0.000 0.254 189 K C -0.949 175.696 176.600 0.076 0.000 0.934 189 K CA -0.622 55.753 56.287 0.147 0.000 0.802 189 K CB 1.659 34.229 32.500 0.117 0.000 1.295 189 K HN 0.781 nan 8.250 nan 0.000 0.433 190 R N 3.219 123.770 120.500 0.085 0.000 2.196 190 R HA 0.312 5.061 4.340 0.682 0.000 0.340 190 R C -0.970 175.323 176.300 -0.012 0.000 1.043 190 R CA -0.379 55.685 56.100 -0.059 0.000 0.883 190 R CB 0.492 30.614 30.300 -0.298 0.000 1.078 190 R HN 0.396 nan 8.270 nan 0.000 0.462 191 V N 1.092 120.966 119.914 -0.068 0.000 2.655 191 V HA 0.438 4.967 4.120 0.682 0.000 0.301 191 V C -0.847 175.184 176.094 -0.105 0.000 1.082 191 V CA -1.221 61.037 62.300 -0.070 0.000 0.899 191 V CB 1.769 33.530 31.823 -0.104 0.000 1.014 191 V HN 0.608 nan 8.190 nan 0.000 0.429 192 K N 3.497 123.850 120.400 -0.080 0.000 2.234 192 K HA 0.742 5.471 4.320 0.682 0.000 0.282 192 K C 0.802 177.342 176.600 -0.100 0.000 1.039 192 K CA 0.417 56.653 56.287 -0.085 0.000 0.928 192 K CB 1.485 33.953 32.500 -0.053 0.000 1.039 192 K HN 1.624 nan 8.250 nan 0.000 0.470 193 G N 2.214 110.942 108.800 -0.121 0.000 2.527 193 G HA2 -0.288 4.081 3.960 0.682 0.000 0.227 193 G HA3 -0.288 4.081 3.960 0.682 0.000 0.227 193 G C -0.775 173.971 174.900 -0.257 0.000 1.291 193 G CA -0.306 44.705 45.100 -0.148 0.000 0.904 193 G HN 0.784 nan 8.290 nan 0.000 0.577 194 R N -0.680 119.599 120.500 -0.369 0.000 2.598 194 R HA 0.802 5.551 4.340 0.682 0.000 0.279 194 R C -0.401 175.250 176.300 -1.082 0.000 0.984 194 R CA 0.090 55.797 56.100 -0.654 0.000 0.999 194 R CB 1.889 31.809 30.300 -0.634 0.000 1.114 194 R HN 0.779 nan 8.270 nan 0.000 0.493 195 T N 0.470 114.240 114.554 -1.307 0.000 2.865 195 T HA 0.575 5.334 4.350 0.682 0.000 0.294 195 T C -1.354 172.463 174.700 -1.471 0.000 1.119 195 T CA -0.686 60.647 62.100 -1.280 0.000 1.007 195 T CB 0.963 69.445 68.868 -0.644 0.000 1.225 195 T HN 0.580 nan 8.240 nan 0.000 0.515 199 C N 1.242 120.412 119.300 -0.217 0.000 3.288 199 C HA 1.085 5.954 4.460 0.682 0.000 0.318 199 C C 0.509 175.190 174.990 -0.515 0.000 1.356 199 C CA 0.011 58.721 59.018 -0.513 0.000 1.359 199 C CB 1.201 28.417 27.740 -0.874 0.000 1.688 199 C HN 2.379 nan 8.230 nan 0.000 0.467 200 G N 0.882 109.301 108.800 -0.635 0.000 2.318 200 G HA2 0.414 4.783 3.960 0.682 0.000 0.367 200 G HA3 0.414 4.783 3.960 0.682 0.000 0.367 200 G C -0.879 173.951 174.900 -0.117 0.000 1.260 200 G CA -0.098 44.807 45.100 -0.326 0.000 1.055 200 G HN 1.391 nan 8.290 nan 0.000 0.484 201 T N 2.336 116.900 114.554 0.016 0.000 2.829 201 T HA 0.607 5.366 4.350 0.682 0.000 0.280 201 T C -1.487 173.343 174.700 0.217 0.000 0.999 201 T CA -0.673 61.498 62.100 0.117 0.000 0.983 201 T CB 2.370 71.310 68.868 0.120 0.000 0.968 201 T HN 0.281 nan 8.240 nan 0.000 0.446 202 P HA -0.137 nan 4.420 nan 0.000 0.215 202 P C 1.227 178.700 177.300 0.288 0.000 1.163 202 P CA 1.140 64.419 63.100 0.299 0.000 0.894 202 P CB 0.241 32.027 31.700 0.143 0.000 0.791 203 E N -2.162 118.207 120.200 0.281 0.000 2.209 203 E HA -0.186 4.573 4.350 0.682 0.000 0.196 203 E C 1.278 177.993 176.600 0.192 0.000 0.993 203 E CA 1.218 57.767 56.400 0.249 0.000 0.819 203 E CB -0.717 29.134 29.700 0.252 0.000 0.745 203 E HN 0.464 nan 8.360 nan 0.000 0.477 204 Y N -0.609 119.843 120.300 0.254 0.000 2.458 204 Y HA 0.249 5.211 4.550 0.686 0.000 0.256 204 Y C 0.186 176.253 175.900 0.278 0.000 1.159 204 Y CA -0.305 57.971 58.100 0.295 0.000 1.261 204 Y CB 0.399 38.989 38.460 0.217 0.000 1.119 204 Y HN -0.114 nan 8.280 nan 0.000 0.524 205 L N 0.969 122.339 121.223 0.245 0.000 2.410 205 L HA 0.322 5.071 4.340 0.682 0.000 0.273 205 L C 0.755 177.456 176.870 -0.280 0.000 1.152 205 L CA -0.659 54.168 54.840 -0.021 0.000 0.855 205 L CB 0.480 42.488 42.059 -0.085 0.000 1.129 205 L HN 0.096 nan 8.230 nan 0.000 0.463 206 A N 5.816 128.282 122.820 -0.590 0.000 2.406 206 A HA 0.315 5.044 4.320 0.682 0.000 0.243 206 A C -1.548 175.514 177.584 -0.872 0.000 1.082 206 A CA -1.071 50.223 52.037 -1.237 0.000 0.786 206 A CB -0.045 18.452 19.000 -0.839 0.000 1.029 206 A HN 0.615 nan 8.150 nan 0.000 0.495 207 P HA -0.133 nan 4.420 nan 0.000 0.218 207 P C 0.805 177.879 177.300 -0.377 0.000 1.148 207 P CA 1.484 64.251 63.100 -0.556 0.000 0.822 207 P CB 0.093 31.500 31.700 -0.489 0.000 0.784 208 E N -0.270 119.721 120.200 -0.349 0.000 2.086 208 E HA -0.191 4.568 4.350 0.682 0.000 0.200 208 E C 2.009 178.493 176.600 -0.194 0.000 1.012 208 E CA 1.225 57.502 56.400 -0.205 0.000 0.812 208 E CB -1.050 28.562 29.700 -0.147 0.000 0.743 208 E HN 0.286 nan 8.360 nan 0.000 0.453 209 I N 0.306 120.663 120.570 -0.355 0.000 2.163 209 I HA -0.230 4.349 4.170 0.682 0.000 0.240 209 I C 2.267 178.220 176.117 -0.273 0.000 1.081 209 I CA 1.010 62.099 61.300 -0.352 0.000 1.353 209 I CB -0.315 37.362 38.000 -0.538 0.000 1.054 209 I HN 0.070 nan 8.210 nan 0.000 0.407 210 I N 0.692 121.052 120.570 -0.351 0.000 2.264 210 I HA -0.276 4.303 4.170 0.682 0.000 0.248 210 I C 1.829 177.797 176.117 -0.247 0.000 1.111 210 I CA 1.505 62.575 61.300 -0.383 0.000 1.382 210 I CB -0.183 37.569 38.000 -0.412 0.000 1.060 210 I HN 0.217 nan 8.210 nan 0.000 0.418 211 L N 0.076 121.189 121.223 -0.184 0.000 2.653 211 L HA 0.148 4.897 4.340 0.682 0.000 0.232 211 L C 0.722 177.559 176.870 -0.055 0.000 1.169 211 L CA -0.122 54.650 54.840 -0.112 0.000 0.951 211 L CB -0.235 41.763 42.059 -0.102 0.000 1.181 211 L HN 0.117 nan 8.230 nan 0.000 0.460 212 S N 0.310 115.985 115.700 -0.041 0.000 3.614 212 S HA -0.181 4.699 4.470 0.682 0.000 0.360 212 S C 0.326 174.987 174.600 0.101 0.000 1.023 212 S CA 0.952 59.174 58.200 0.037 0.000 1.114 212 S CB -1.219 61.991 63.200 0.017 0.000 0.907 212 S HN 0.485 nan 8.310 nan 0.000 0.470 213 K N 0.689 121.149 120.400 0.101 0.000 2.095 213 K HA 0.524 5.253 4.320 0.682 0.000 0.252 213 K C 0.977 177.682 176.600 0.175 0.000 0.977 213 K CA -0.265 56.102 56.287 0.132 0.000 0.900 213 K CB 0.807 33.340 32.500 0.057 0.000 1.060 213 K HN 0.265 nan 8.250 nan 0.000 0.449 214 G N 1.433 110.306 108.800 0.121 0.000 2.441 214 G HA2 0.229 4.598 3.960 0.682 0.000 0.243 214 G HA3 0.229 4.598 3.960 0.682 0.000 0.243 214 G C -0.800 173.948 174.900 -0.252 0.000 1.281 214 G CA 0.104 44.974 45.100 -0.382 0.000 0.854 214 G HN 0.607 nan 8.290 nan 0.000 0.560 215 Y N 0.359 120.423 120.300 -0.393 0.000 2.677 215 Y HA 0.752 5.710 4.550 0.681 0.000 0.334 215 Y C -0.279 175.445 175.900 -0.292 0.000 1.154 215 Y CA -1.503 56.437 58.100 -0.267 0.000 1.070 215 Y CB 1.436 39.768 38.460 -0.214 0.000 1.294 215 Y HN 0.642 nan 8.280 nan 0.000 0.475 216 N N -0.963 117.748 118.700 0.018 0.000 3.513 216 N HA 0.311 5.460 4.740 0.682 0.000 0.351 216 N C -0.269 175.217 175.510 -0.040 0.000 1.624 216 N CA -0.931 52.064 53.050 -0.091 0.000 0.712 216 N CB 0.526 38.934 38.487 -0.131 0.000 2.106 216 N HN 0.617 nan 8.380 nan 0.000 0.649 217 K N -0.471 119.814 120.400 -0.192 0.000 2.362 217 K HA 0.076 4.805 4.320 0.682 0.000 0.200 217 K C 1.545 178.023 176.600 -0.204 0.000 1.046 217 K CA 0.950 57.000 56.287 -0.396 0.000 0.952 217 K CB -0.379 31.564 32.500 -0.929 0.000 0.753 217 K HN 0.550 nan 8.250 nan 0.000 0.466 218 A N 2.003 124.839 122.820 0.027 0.000 2.032 218 A HA -0.170 4.559 4.320 0.682 0.000 0.221 218 A C 2.445 180.146 177.584 0.195 0.000 1.165 218 A CA 1.911 54.084 52.037 0.226 0.000 0.645 218 A CB -0.909 18.206 19.000 0.192 0.000 0.807 218 A HN 0.253 nan 8.150 nan 0.000 0.453 219 V N -2.228 117.711 119.914 0.041 0.000 2.515 219 V HA -0.205 4.324 4.120 0.682 0.000 0.250 219 V C 1.762 177.898 176.094 0.070 0.000 1.058 219 V CA 2.387 64.685 62.300 -0.004 0.000 1.064 219 V CB -0.798 30.879 31.823 -0.244 0.000 0.675 219 V HN 0.385 nan 8.190 nan 0.000 0.461 220 D N 0.091 120.437 120.400 -0.090 0.000 2.117 220 D HA -0.142 4.907 4.640 0.682 0.000 0.197 220 D C 1.830 178.167 176.300 0.062 0.000 0.987 220 D CA 1.952 55.818 54.000 -0.224 0.000 0.829 220 D CB -0.367 39.924 40.800 -0.848 0.000 0.961 220 D HN 0.739 nan 8.370 nan 0.000 0.460 221 W N 0.552 122.054 121.300 0.338 0.000 2.388 221 W HA -0.101 4.967 4.660 0.680 0.000 0.294 221 W C 2.415 179.148 176.519 0.357 0.000 1.212 221 W CA -0.178 57.396 57.345 0.382 0.000 1.271 221 W CB -0.460 29.190 29.460 0.318 0.000 1.126 221 W HN 0.084 nan 8.180 nan 0.000 0.535 222 W N 1.458 122.977 121.300 0.365 0.000 2.335 222 W HA -0.273 4.795 4.660 0.680 0.000 0.311 222 W C 2.075 178.756 176.519 0.270 0.000 1.213 222 W CA 2.654 60.153 57.345 0.256 0.000 1.274 222 W CB -0.912 28.638 29.460 0.150 0.000 1.148 222 W HN -0.080 nan 8.180 nan 0.000 0.498 223 A N 0.718 123.869 122.820 0.551 0.000 1.969 223 A HA -0.188 4.542 4.320 0.682 0.000 0.218 223 A C 1.943 179.820 177.584 0.489 0.000 1.169 223 A CA 1.575 53.944 52.037 0.554 0.000 0.635 223 A CB -1.104 18.233 19.000 0.562 0.000 0.810 223 A HN 0.335 nan 8.150 nan 0.000 0.445 224 L N 0.271 121.781 121.223 0.477 0.000 2.042 224 L HA -0.106 4.644 4.340 0.682 0.000 0.210 224 L C 2.365 179.400 176.870 0.274 0.000 1.076 224 L CA 2.328 57.416 54.840 0.413 0.000 0.749 224 L CB -1.009 41.379 42.059 0.548 0.000 0.893 224 L HN 0.306 nan 8.230 nan 0.000 0.432 225 G N -1.493 107.404 108.800 0.161 0.000 2.422 225 G HA2 -0.173 4.196 3.960 0.682 0.000 0.218 225 G HA3 -0.173 4.196 3.960 0.682 0.000 0.218 225 G C 1.493 176.362 174.900 -0.051 0.000 1.146 225 G CA 0.998 46.088 45.100 -0.017 0.000 0.769 225 G HN 0.353 nan 8.290 nan 0.000 0.547 226 V N 0.566 120.423 119.914 -0.095 0.000 2.358 226 V HA -0.090 4.439 4.120 0.682 0.000 0.246 226 V C 2.635 178.748 176.094 0.033 0.000 1.047 226 V CA 1.477 63.659 62.300 -0.196 0.000 1.035 226 V CB -0.450 31.058 31.823 -0.525 0.000 0.658 226 V HN 0.340 nan 8.190 nan 0.000 0.452 227 L N 0.021 121.437 121.223 0.321 0.000 2.017 227 L HA -0.139 4.610 4.340 0.682 0.000 0.208 227 L C 2.204 179.230 176.870 0.260 0.000 1.073 227 L CA 1.958 57.048 54.840 0.416 0.000 0.745 227 L CB -0.427 41.880 42.059 0.414 0.000 0.894 227 L HN 0.203 nan 8.230 nan 0.000 0.432 228 I N -1.848 118.838 120.570 0.194 0.000 2.226 228 I HA -0.340 4.239 4.170 0.682 0.000 0.245 228 I C 2.352 178.501 176.117 0.054 0.000 1.100 228 I CA 1.559 62.915 61.300 0.094 0.000 1.374 228 I CB -0.508 37.455 38.000 -0.062 0.000 1.057 228 I HN 0.328 nan 8.210 nan 0.000 0.413 229 Y N 1.649 121.940 120.300 -0.014 0.000 2.097 229 Y HA -0.338 4.620 4.550 0.679 0.000 0.282 229 Y C 2.637 178.578 175.900 0.068 0.000 1.152 229 Y CA 2.228 60.387 58.100 0.098 0.000 1.136 229 Y CB -0.358 38.131 38.460 0.048 0.000 0.975 229 Y HN 0.172 nan 8.280 nan 0.000 0.498 230 E N -0.442 119.949 120.200 0.317 0.000 2.077 230 E HA -0.248 4.511 4.350 0.682 0.000 0.193 230 E C 2.213 178.806 176.600 -0.012 0.000 0.989 230 E CA 1.635 58.138 56.400 0.171 0.000 0.800 230 E CB -0.218 29.598 29.700 0.194 0.000 0.746 230 E HN 0.543 nan 8.360 nan 0.000 0.452 231 M N 0.016 119.626 119.600 0.017 0.000 2.080 231 M HA -0.178 4.711 4.480 0.682 0.000 0.260 231 M C 2.435 178.662 176.300 -0.122 0.000 1.068 231 M CA 1.720 56.966 55.300 -0.090 0.000 1.109 231 M CB -0.189 32.545 32.600 0.223 0.000 1.342 231 M HN 0.215 nan 8.290 nan 0.000 0.405 232 A N -0.346 122.446 122.820 -0.048 0.000 1.930 232 A HA 0.177 4.907 4.320 0.682 0.000 0.215 232 A C 2.255 179.910 177.584 0.117 0.000 1.176 232 A CA 1.433 53.431 52.037 -0.065 0.000 0.632 232 A CB -0.574 18.156 19.000 -0.450 0.000 0.819 232 A HN 0.476 nan 8.150 nan 0.000 0.445 233 A N -2.021 120.813 122.820 0.022 0.000 1.943 233 A HA 0.399 5.128 4.320 0.682 0.000 0.213 233 A C 2.015 179.303 177.584 -0.495 0.000 1.181 233 A CA 1.504 53.356 52.037 -0.309 0.000 0.653 233 A CB -0.666 17.777 19.000 -0.929 0.000 0.833 233 A HN 1.789 nan 8.150 nan 0.000 0.451 234 G N -2.648 105.926 108.800 -0.377 0.000 2.175 234 G HA2 -0.235 4.134 3.960 0.682 0.000 0.244 234 G HA3 -0.235 4.134 3.960 0.682 0.000 0.244 234 G C 0.076 174.876 174.900 -0.168 0.000 0.982 234 G CA 0.700 45.624 45.100 -0.293 0.000 0.641 234 G HN 1.565 nan 8.290 nan 0.000 0.527 235 Y N -2.085 118.219 120.300 0.007 0.000 2.625 235 Y HA 0.808 5.768 4.550 0.684 0.000 0.338 235 Y C -2.976 173.021 175.900 0.162 0.000 1.123 235 Y CA -3.179 54.911 58.100 -0.016 0.000 1.046 235 Y CB 0.418 38.780 38.460 -0.163 0.000 1.299 235 Y HN 0.066 nan 8.280 nan 0.000 0.464 236 P HA 0.256 nan 4.420 nan 0.000 0.276 236 P C -2.224 175.048 177.300 -0.046 0.000 1.244 236 P CA -1.946 61.242 63.100 0.145 0.000 0.801 236 P CB 1.085 32.842 31.700 0.095 0.000 1.006 237 P HA -0.030 nan 4.420 nan 0.000 0.223 237 P C -0.429 176.135 177.300 -1.227 0.000 1.151 237 P CA 1.407 63.553 63.100 -1.590 0.000 0.787 237 P CB 0.009 30.466 31.700 -2.072 0.000 0.788 238 F N 0.974 120.808 119.950 -0.193 0.000 2.577 238 F HA 0.420 5.356 4.527 0.680 0.000 0.344 238 F C -0.025 175.777 175.800 0.003 0.000 1.145 238 F CA -1.410 56.507 58.000 -0.139 0.000 0.996 238 F CB 0.782 39.732 39.000 -0.083 0.000 1.248 238 F HN -0.215 nan 8.300 nan 0.000 0.447 239 F N 0.845 120.816 119.950 0.034 0.000 2.620 239 F HA 1.038 5.974 4.527 0.682 0.000 0.320 239 F C -0.627 175.165 175.800 -0.013 0.000 1.069 239 F CA -1.459 56.550 58.000 0.015 0.000 0.953 239 F CB 1.561 40.564 39.000 0.006 0.000 1.322 239 F HN 0.635 nan 8.300 nan 0.000 0.479 240 A N 1.212 124.170 122.820 0.229 0.000 2.457 240 A HA 0.456 5.185 4.320 0.682 0.000 0.305 240 A C -0.696 176.960 177.584 0.121 0.000 1.110 240 A CA -0.403 51.694 52.037 0.101 0.000 0.616 240 A CB 0.306 19.288 19.000 -0.031 0.000 1.371 240 A HN 0.662 nan 8.150 nan 0.000 0.525 241 D N 0.067 120.500 120.400 0.056 0.000 2.271 241 D HA 0.126 5.175 4.640 0.682 0.000 0.206 241 D C -0.107 176.199 176.300 0.012 0.000 0.967 241 D CA 1.226 55.251 54.000 0.042 0.000 0.867 241 D CB 0.360 41.177 40.800 0.029 0.000 0.960 241 D HN 0.344 nan 8.370 nan 0.000 0.509 242 Q N -0.635 119.151 119.800 -0.022 0.000 2.394 242 Q HA 0.278 5.028 4.340 0.682 0.000 0.273 242 Q C -1.923 173.993 176.000 -0.140 0.000 1.089 242 Q CA -1.905 53.865 55.803 -0.055 0.000 0.812 242 Q CB 2.093 30.803 28.738 -0.046 0.000 1.353 242 Q HN -0.181 nan 8.270 nan 0.000 0.438 243 P HA -0.188 nan 4.420 nan 0.000 0.216 243 P C 1.403 178.217 177.300 -0.811 0.000 1.154 243 P CA 1.543 64.353 63.100 -0.483 0.000 0.865 243 P CB -0.012 31.506 31.700 -0.302 0.000 0.789 244 I N -2.825 117.519 120.570 -0.376 0.000 2.394 244 I HA -0.218 4.361 4.170 0.682 0.000 0.251 244 I C 1.962 177.982 176.117 -0.161 0.000 1.136 244 I CA 1.439 62.623 61.300 -0.193 0.000 1.425 244 I CB -1.080 36.916 38.000 -0.008 0.000 1.079 244 I HN -0.066 nan 8.210 nan 0.000 0.425 245 Q N 1.480 121.186 119.800 -0.156 0.000 2.124 245 Q HA -0.086 4.663 4.340 0.682 0.000 0.202 245 Q C 2.391 178.311 176.000 -0.132 0.000 0.977 245 Q CA 1.794 57.529 55.803 -0.112 0.000 0.850 245 Q CB -0.167 28.518 28.738 -0.087 0.000 0.901 245 Q HN 0.633 nan 8.270 nan 0.000 0.429 246 I N -0.390 120.053 120.570 -0.212 0.000 2.252 246 I HA -0.257 4.322 4.170 0.682 0.000 0.245 246 I C 1.717 177.759 176.117 -0.124 0.000 1.102 246 I CA 1.022 62.224 61.300 -0.163 0.000 1.385 246 I CB -0.323 37.565 38.000 -0.188 0.000 1.064 246 I HN 0.183 nan 8.210 nan 0.000 0.414 247 Y N 1.326 121.583 120.300 -0.071 0.000 2.224 247 Y HA -0.193 4.766 4.550 0.680 0.000 0.289 247 Y C 2.493 178.306 175.900 -0.145 0.000 1.146 247 Y CA 0.601 58.627 58.100 -0.124 0.000 1.182 247 Y CB -1.172 37.230 38.460 -0.096 0.000 0.983 247 Y HN 0.218 nan 8.280 nan 0.000 0.524 248 E N 0.479 120.695 120.200 0.027 0.000 2.086 248 E HA -0.260 4.499 4.350 0.682 0.000 0.200 248 E C 2.040 178.598 176.600 -0.070 0.000 1.012 248 E CA 1.911 58.296 56.400 -0.025 0.000 0.812 248 E CB -0.177 29.503 29.700 -0.032 0.000 0.743 248 E HN 0.488 nan 8.360 nan 0.000 0.453 249 K N 0.203 120.550 120.400 -0.087 0.000 2.057 249 K HA -0.086 4.643 4.320 0.682 0.000 0.206 249 K C 2.171 178.562 176.600 -0.349 0.000 1.050 249 K CA 0.949 57.182 56.287 -0.090 0.000 0.935 249 K CB -0.083 32.441 32.500 0.041 0.000 0.715 249 K HN 0.100 nan 8.250 nan 0.000 0.439 250 I N 1.095 121.312 120.570 -0.588 0.000 2.142 250 I HA -0.281 4.298 4.170 0.682 0.000 0.240 250 I C 2.366 178.218 176.117 -0.442 0.000 1.078 250 I CA 1.269 62.017 61.300 -0.920 0.000 1.343 250 I CB -0.498 37.172 38.000 -0.551 0.000 1.046 250 I HN 0.027 nan 8.210 nan 0.000 0.405 251 V N -1.207 118.548 119.914 -0.265 0.000 2.626 251 V HA -0.192 4.337 4.120 0.682 0.000 0.252 251 V C 2.551 178.583 176.094 -0.103 0.000 1.067 251 V CA 1.768 63.962 62.300 -0.177 0.000 1.081 251 V CB -1.225 30.517 31.823 -0.135 0.000 0.686 251 V HN 0.561 nan 8.190 nan 0.000 0.468 252 S N 1.427 117.074 115.700 -0.088 0.000 2.419 252 S HA 0.031 4.910 4.470 0.682 0.000 0.235 252 S C 1.839 176.444 174.600 0.008 0.000 1.019 252 S CA 1.299 59.479 58.200 -0.033 0.000 0.982 252 S CB -1.201 61.984 63.200 -0.024 0.000 0.789 252 S HN 2.201 nan 8.310 nan 0.000 0.490 253 G N 0.928 109.752 108.800 0.039 0.000 2.256 253 G HA2 -0.224 4.145 3.960 0.682 0.000 0.272 253 G HA3 -0.224 4.145 3.960 0.682 0.000 0.272 253 G C -0.313 174.649 174.900 0.104 0.000 1.076 253 G CA 0.267 45.430 45.100 0.105 0.000 0.882 253 G HN 0.669 nan 8.290 nan 0.000 0.497 254 K N -0.335 120.141 120.400 0.126 0.000 2.613 254 K HA 0.548 5.277 4.320 0.682 0.000 0.248 254 K C -0.584 176.046 176.600 0.050 0.000 0.959 254 K CA -0.796 55.529 56.287 0.062 0.000 0.855 254 K CB 2.856 35.367 32.500 0.020 0.000 1.143 254 K HN 0.092 nan 8.250 nan 0.000 0.437 255 V N 3.055 122.889 119.914 -0.132 0.000 2.540 255 V HA 0.463 4.992 4.120 0.682 0.000 0.302 255 V C -0.265 175.423 176.094 -0.676 0.000 1.035 255 V CA -0.979 61.041 62.300 -0.467 0.000 0.873 255 V CB 1.818 33.248 31.823 -0.654 0.000 0.992 255 V HN 0.637 nan 8.190 nan 0.000 0.428 256 R N 3.319 123.461 120.500 -0.596 0.000 2.346 256 R HA 0.630 5.379 4.340 0.682 0.000 0.311 256 R C -1.438 174.537 176.300 -0.542 0.000 0.983 256 R CA -0.325 55.482 56.100 -0.489 0.000 0.880 256 R CB 1.431 31.586 30.300 -0.241 0.000 1.100 256 R HN 0.543 nan 8.270 nan 0.000 0.453 257 F N 2.849 122.712 119.950 -0.145 0.000 2.421 257 F HA 0.381 5.317 4.527 0.680 0.000 0.337 257 F C -1.560 173.898 175.800 -0.569 0.000 1.105 257 F CA -2.894 54.830 58.000 -0.460 0.000 1.049 257 F CB 0.464 39.259 39.000 -0.341 0.000 1.139 257 F HN 0.278 nan 8.300 nan 0.000 0.479 258 P HA -0.018 nan 4.420 nan 0.000 0.267 258 P C 0.662 177.704 177.300 -0.430 0.000 1.201 258 P CA 0.193 62.914 63.100 -0.632 0.000 0.775 258 P CB 0.553 31.596 31.700 -1.096 0.000 0.854 259 S N 1.068 116.647 115.700 -0.202 0.000 2.447 259 S HA -0.216 4.663 4.470 0.682 0.000 0.233 259 S C 1.498 176.099 174.600 0.002 0.000 1.006 259 S CA 1.334 59.499 58.200 -0.059 0.000 0.957 259 S CB -1.291 61.912 63.200 0.005 0.000 0.773 259 S HN 0.706 nan 8.310 nan 0.000 0.507 260 H N -0.821 118.297 119.070 0.081 0.000 2.547 260 H HA 0.336 5.300 4.556 0.681 0.000 0.272 260 H C -0.040 175.412 175.328 0.207 0.000 0.989 260 H CA -0.340 55.778 56.048 0.118 0.000 1.214 260 H CB -0.710 29.111 29.762 0.098 0.000 1.389 260 H HN 0.285 nan 8.280 nan 0.000 0.577 261 F N 3.206 122.979 119.950 -0.296 0.000 2.578 261 F HA 0.074 5.012 4.527 0.684 0.000 0.381 261 F C 1.007 176.737 175.800 -0.115 0.000 1.069 261 F CA -0.550 57.326 58.000 -0.207 0.000 1.231 261 F CB 0.132 38.946 39.000 -0.311 0.000 1.086 261 F HN 0.309 nan 8.300 nan 0.000 0.564 262 S N 1.559 117.271 115.700 0.019 0.000 2.584 262 S HA 0.081 4.960 4.470 0.682 0.000 0.270 262 S C 1.395 175.979 174.600 -0.028 0.000 1.346 262 S CA -0.208 58.003 58.200 0.019 0.000 1.018 262 S CB 0.975 64.208 63.200 0.055 0.000 0.899 262 S HN 0.733 nan 8.310 nan 0.000 0.542 263 S N 1.285 116.981 115.700 -0.006 0.000 2.359 263 S HA -0.219 4.660 4.470 0.682 0.000 0.224 263 S C 1.162 175.743 174.600 -0.031 0.000 1.035 263 S CA 1.624 59.809 58.200 -0.025 0.000 1.018 263 S CB -1.059 62.141 63.200 0.001 0.000 0.876 263 S HN 0.786 nan 8.310 nan 0.000 0.448 264 D N 1.312 121.733 120.400 0.036 0.000 2.123 264 D HA -0.028 5.021 4.640 0.682 0.000 0.196 264 D C 1.879 178.173 176.300 -0.010 0.000 0.992 264 D CA 0.975 55.054 54.000 0.132 0.000 0.833 264 D CB -0.548 40.403 40.800 0.252 0.000 0.954 264 D HN 0.377 nan 8.370 nan 0.000 0.455 265 L N 1.284 122.370 121.223 -0.229 0.000 2.005 265 L HA -0.117 4.632 4.340 0.682 0.000 0.207 265 L C 1.863 178.349 176.870 -0.640 0.000 1.072 265 L CA 1.792 56.187 54.840 -0.742 0.000 0.744 265 L CB -0.554 41.023 42.059 -0.803 0.000 0.895 265 L HN -0.147 nan 8.230 nan 0.000 0.433 266 K N -0.403 119.681 120.400 -0.527 0.000 2.059 266 K HA -0.282 4.447 4.320 0.682 0.000 0.212 266 K C 1.918 178.189 176.600 -0.548 0.000 1.050 266 K CA 2.105 57.925 56.287 -0.778 0.000 0.927 266 K CB -0.433 31.710 32.500 -0.595 0.000 0.714 266 K HN 0.490 nan 8.250 nan 0.000 0.447 267 D N 0.691 120.922 120.400 -0.282 0.000 2.097 267 D HA -0.154 4.895 4.640 0.682 0.000 0.195 267 D C 1.841 177.995 176.300 -0.243 0.000 0.989 267 D CA 0.722 54.643 54.000 -0.132 0.000 0.827 267 D CB 0.012 40.867 40.800 0.091 0.000 0.966 267 D HN 0.058 nan 8.370 nan 0.000 0.456 268 L N 0.197 121.151 121.223 -0.447 0.000 1.990 268 L HA -0.200 4.549 4.340 0.682 0.000 0.213 268 L C 2.305 178.890 176.870 -0.475 0.000 1.072 268 L CA 1.413 55.814 54.840 -0.731 0.000 0.755 268 L CB -0.394 41.161 42.059 -0.839 0.000 0.889 268 L HN 0.277 nan 8.230 nan 0.000 0.432 269 L N -0.833 120.139 121.223 -0.419 0.000 2.093 269 L HA -0.192 4.557 4.340 0.682 0.000 0.208 269 L C 2.772 179.572 176.870 -0.117 0.000 1.085 269 L CA 0.896 55.601 54.840 -0.225 0.000 0.755 269 L CB -0.464 41.543 42.059 -0.087 0.000 0.904 269 L HN 0.251 nan 8.230 nan 0.000 0.435 270 R N 0.285 120.706 120.500 -0.132 0.000 2.105 270 R HA -0.182 4.568 4.340 0.682 0.000 0.239 270 R C 1.834 178.051 176.300 -0.139 0.000 1.135 270 R CA 1.946 58.022 56.100 -0.039 0.000 0.967 270 R CB -0.463 29.809 30.300 -0.047 0.000 0.861 270 R HN 0.525 nan 8.270 nan 0.000 0.442 271 N N -0.430 118.068 118.700 -0.336 0.000 2.376 271 N HA -0.058 5.091 4.740 0.682 0.000 0.177 271 N C 1.132 176.462 175.510 -0.301 0.000 1.024 271 N CA 0.187 52.902 53.050 -0.558 0.000 0.893 271 N CB 0.186 37.754 38.487 -1.532 0.000 0.980 271 N HN -0.008 nan 8.380 nan 0.000 0.439 272 L N 0.450 121.561 121.223 -0.187 0.000 2.127 272 L HA 0.117 4.866 4.340 0.682 0.000 0.203 272 L C 0.832 177.668 176.870 -0.057 0.000 1.080 272 L CA 1.226 56.060 54.840 -0.010 0.000 0.768 272 L CB -0.424 41.635 42.059 0.001 0.000 0.924 272 L HN 0.177 nan 8.230 nan 0.000 0.444 273 L N 0.432 121.517 121.223 -0.230 0.000 2.934 273 L HA 0.175 4.924 4.340 0.682 0.000 0.233 273 L C 0.015 176.861 176.870 -0.040 0.000 1.358 273 L CA -0.221 54.279 54.840 -0.566 0.000 1.233 273 L CB -0.345 41.392 42.059 -0.537 0.000 1.594 273 L HN 0.182 nan 8.230 nan 0.000 0.439 274 Q N -0.192 119.752 119.800 0.240 0.000 2.372 274 Q HA 0.203 4.953 4.340 0.682 0.000 0.259 274 Q C 0.538 176.801 176.000 0.438 0.000 0.993 274 Q CA -0.238 55.738 55.803 0.288 0.000 0.854 274 Q CB 1.809 30.645 28.738 0.163 0.000 1.231 274 Q HN 0.179 nan 8.270 nan 0.000 0.462 275 V N 2.480 122.616 119.914 0.371 0.000 2.490 275 V HA -0.128 4.401 4.120 0.682 0.000 0.250 275 V C 0.694 176.851 176.094 0.106 0.000 1.061 275 V CA 1.624 64.034 62.300 0.183 0.000 1.064 275 V CB -0.430 31.446 31.823 0.088 0.000 0.670 275 V HN 0.808 nan 8.190 nan 0.000 0.461 276 D N 0.846 121.318 120.400 0.121 0.000 2.342 276 D HA 0.050 5.099 4.640 0.682 0.000 0.260 276 D C 1.033 177.399 176.300 0.109 0.000 1.278 276 D CA -0.066 53.989 54.000 0.092 0.000 0.910 276 D CB 1.031 41.882 40.800 0.085 0.000 1.079 276 D HN -0.062 nan 8.370 nan 0.000 0.496 277 L N 3.500 124.774 121.223 0.086 0.000 2.127 277 L HA -0.158 4.591 4.340 0.682 0.000 0.211 277 L C 2.436 179.366 176.870 0.100 0.000 1.089 277 L CA 1.563 56.461 54.840 0.096 0.000 0.757 277 L CB -1.734 40.363 42.059 0.063 0.000 0.899 277 L HN 0.560 nan 8.230 nan 0.000 0.434 278 T N -4.047 110.557 114.554 0.083 0.000 3.035 278 T HA -0.104 4.655 4.350 0.682 0.000 0.268 278 T C 1.654 176.416 174.700 0.103 0.000 1.109 278 T CA 0.666 62.813 62.100 0.078 0.000 1.119 278 T CB -0.022 68.882 68.868 0.059 0.000 0.900 278 T HN 0.310 nan 8.240 nan 0.000 0.503 279 K N 0.086 120.561 120.400 0.125 0.000 2.354 279 K HA 0.236 4.965 4.320 0.682 0.000 0.194 279 K C 1.072 177.807 176.600 0.225 0.000 1.038 279 K CA -0.358 56.025 56.287 0.160 0.000 1.052 279 K CB 0.474 33.049 32.500 0.126 0.000 0.861 279 K HN 0.198 nan 8.250 nan 0.000 0.535 280 R N 1.609 122.238 120.500 0.216 0.000 2.401 280 R HA 0.055 4.804 4.340 0.682 0.000 0.299 280 R C -0.681 175.822 176.300 0.339 0.000 1.064 280 R CA -0.353 55.903 56.100 0.260 0.000 1.000 280 R CB 0.225 30.690 30.300 0.275 0.000 0.973 280 R HN -0.202 nan 8.270 nan 0.000 0.438 281 F N 2.864 122.839 119.950 0.042 0.000 2.602 281 F HA 0.111 5.045 4.527 0.679 0.000 0.367 281 F C 1.779 177.453 175.800 -0.209 0.000 1.126 281 F CA 1.302 59.267 58.000 -0.059 0.000 1.321 281 F CB 0.737 39.705 39.000 -0.053 0.000 1.094 281 F HN 0.893 nan 8.300 nan 0.000 0.594 282 G N 2.633 111.260 108.800 -0.288 0.000 2.383 282 G HA2 -0.387 3.982 3.960 0.682 0.000 0.229 282 G HA3 -0.387 3.982 3.960 0.682 0.000 0.229 282 G C 1.185 176.009 174.900 -0.127 0.000 1.089 282 G CA 0.428 45.133 45.100 -0.660 0.000 0.640 282 G HN 0.603 nan 8.290 nan 0.000 0.510 283 N N 0.613 119.342 118.700 0.047 0.000 2.336 283 N HA 0.308 5.457 4.740 0.682 0.000 0.189 283 N C 1.222 176.761 175.510 0.049 0.000 1.113 283 N CA 0.141 53.255 53.050 0.105 0.000 0.858 283 N CB -0.096 38.486 38.487 0.158 0.000 0.970 283 N HN 0.603 nan 8.380 nan 0.000 0.471 284 L N 0.150 121.376 121.223 0.005 0.000 2.543 284 L HA 0.205 4.954 4.340 0.682 0.000 0.231 284 L C 1.788 178.636 176.870 -0.037 0.000 1.194 284 L CA -0.432 54.400 54.840 -0.013 0.000 0.823 284 L CB 0.248 42.279 42.059 -0.046 0.000 1.374 284 L HN -0.010 nan 8.230 nan 0.000 0.507 285 K N 0.266 120.644 120.400 -0.036 0.000 2.147 285 K HA -0.163 4.566 4.320 0.682 0.000 0.205 285 K C 1.440 178.005 176.600 -0.057 0.000 1.049 285 K CA 1.350 57.615 56.287 -0.036 0.000 0.936 285 K CB 0.050 32.534 32.500 -0.027 0.000 0.722 285 K HN 0.477 nan 8.250 nan 0.000 0.446 286 N N 0.106 118.751 118.700 -0.091 0.000 2.336 286 N HA 0.026 5.175 4.740 0.682 0.000 0.189 286 N C 0.559 175.987 175.510 -0.138 0.000 1.113 286 N CA 0.824 53.806 53.050 -0.112 0.000 0.858 286 N CB 0.453 38.857 38.487 -0.138 0.000 0.970 286 N HN 0.436 nan 8.380 nan 0.000 0.471 287 G N 0.612 109.335 108.800 -0.129 0.000 2.591 287 G HA2 -0.362 4.007 3.960 0.682 0.000 0.298 287 G HA3 -0.362 4.007 3.960 0.682 0.000 0.298 287 G C 0.923 175.677 174.900 -0.243 0.000 1.195 287 G CA 0.401 45.424 45.100 -0.127 0.000 0.989 287 G HN 0.312 nan 8.290 nan 0.000 0.551 288 V N 1.994 121.771 119.914 -0.227 0.000 3.041 288 V HA 0.014 4.543 4.120 0.682 0.000 0.260 288 V C 2.435 178.321 176.094 -0.347 0.000 1.105 288 V CA 2.263 64.349 62.300 -0.356 0.000 1.125 288 V CB -0.584 31.110 31.823 -0.215 0.000 0.730 288 V HN 0.606 nan 8.190 nan 0.000 0.479 289 N N 0.704 119.240 118.700 -0.272 0.000 2.244 289 N HA -0.141 5.008 4.740 0.682 0.000 0.183 289 N C 1.421 176.794 175.510 -0.227 0.000 1.016 289 N CA 1.576 54.481 53.050 -0.243 0.000 0.866 289 N CB -0.373 38.008 38.487 -0.178 0.000 0.980 289 N HN 0.515 nan 8.380 nan 0.000 0.430 290 D N 1.051 121.258 120.400 -0.323 0.000 2.133 290 D HA -0.118 4.931 4.640 0.682 0.000 0.195 290 D C 2.049 178.202 176.300 -0.245 0.000 0.997 290 D CA 0.749 54.453 54.000 -0.493 0.000 0.840 290 D CB -0.108 40.100 40.800 -0.986 0.000 0.947 290 D HN 0.339 nan 8.370 nan 0.000 0.452 291 I N 0.643 121.117 120.570 -0.161 0.000 2.193 291 I HA -0.181 4.398 4.170 0.682 0.000 0.240 291 I C 2.382 178.597 176.117 0.163 0.000 1.084 291 I CA 0.841 62.201 61.300 0.099 0.000 1.365 291 I CB -0.086 37.855 38.000 -0.098 0.000 1.064 291 I HN -0.141 nan 8.210 nan 0.000 0.410 292 K N 0.718 121.029 120.400 -0.148 0.000 2.103 292 K HA -0.128 4.602 4.320 0.682 0.000 0.207 292 K C 1.118 177.846 176.600 0.214 0.000 1.048 292 K CA 1.222 57.377 56.287 -0.221 0.000 0.930 292 K CB -0.175 31.901 32.500 -0.707 0.000 0.716 292 K HN 0.307 nan 8.250 nan 0.000 0.444 293 N N 0.133 118.921 118.700 0.146 0.000 2.268 293 N HA -0.057 5.092 4.740 0.682 0.000 0.204 293 N C -0.002 175.656 175.510 0.248 0.000 1.124 293 N CA 0.122 53.282 53.050 0.182 0.000 0.838 293 N CB 0.065 38.586 38.487 0.057 0.000 0.994 293 N HN 0.237 nan 8.380 nan 0.000 0.489 294 H N 1.391 120.643 119.070 0.304 0.000 2.771 294 H HA 0.057 5.022 4.556 0.682 0.000 0.364 294 H C 0.688 176.214 175.328 0.329 0.000 1.133 294 H CA 0.533 56.789 56.048 0.347 0.000 1.423 294 H CB 1.349 31.393 29.762 0.470 0.000 1.425 294 H HN -0.217 nan 8.280 nan 0.000 0.606 295 K N 3.040 123.389 120.400 -0.086 0.000 2.103 295 K HA -0.177 4.553 4.320 0.682 0.000 0.207 295 K C 1.887 178.634 176.600 0.243 0.000 1.048 295 K CA 1.431 57.753 56.287 0.058 0.000 0.930 295 K CB -0.431 32.022 32.500 -0.079 0.000 0.716 295 K HN 0.615 nan 8.250 nan 0.000 0.444 296 W N -0.286 121.164 121.300 0.250 0.000 2.364 296 W HA -0.139 4.926 4.660 0.674 0.000 0.281 296 W C 0.685 177.109 176.519 -0.158 0.000 1.219 296 W CA 1.262 58.597 57.345 -0.017 0.000 1.220 296 W CB -0.043 29.320 29.460 -0.163 0.000 1.127 296 W HN -0.011 nan 8.180 nan 0.000 0.556 297 F N -0.182 119.909 119.950 0.236 0.000 2.693 297 F HA 0.285 5.219 4.527 0.679 0.000 0.303 297 F C 2.145 177.936 175.800 -0.017 0.000 1.097 297 F CA 0.426 58.449 58.000 0.038 0.000 1.330 297 F CB -1.008 38.200 39.000 0.346 0.000 1.067 297 F HN -0.078 nan 8.300 nan 0.000 0.565 298 A N 0.197 123.103 122.820 0.143 0.000 1.958 298 A HA -0.284 4.445 4.320 0.682 0.000 0.221 298 A C 2.332 179.921 177.584 0.008 0.000 1.178 298 A CA 2.566 54.655 52.037 0.088 0.000 0.642 298 A CB -1.291 17.735 19.000 0.044 0.000 0.816 298 A HN 0.401 nan 8.150 nan 0.000 0.453 299 T N -3.366 111.142 114.554 -0.075 0.000 3.088 299 T HA 0.072 4.831 4.350 0.682 0.000 0.259 299 T C 0.767 175.373 174.700 -0.158 0.000 1.122 299 T CA 0.905 62.936 62.100 -0.115 0.000 1.095 299 T CB -0.709 68.063 68.868 -0.160 0.000 0.930 299 T HN 0.263 nan 8.240 nan 0.000 0.508 300 T N 3.663 118.089 114.554 -0.214 0.000 2.853 300 T HA 0.188 4.947 4.350 0.682 0.000 0.298 300 T C -0.359 174.084 174.700 -0.428 0.000 0.978 300 T CA -0.259 61.583 62.100 -0.429 0.000 1.152 300 T CB 0.682 69.082 68.868 -0.779 0.000 0.914 300 T HN 0.228 nan 8.240 nan 0.000 0.539 301 D N 2.242 122.458 120.400 -0.307 0.000 2.456 301 D HA 0.179 5.228 4.640 0.682 0.000 0.219 301 D C 0.276 176.493 176.300 -0.139 0.000 1.126 301 D CA -0.831 53.079 54.000 -0.150 0.000 0.890 301 D CB 0.282 41.050 40.800 -0.053 0.000 1.025 301 D HN 0.595 nan 8.370 nan 0.000 0.511 302 W N 2.885 124.203 121.300 0.031 0.000 2.363 302 W HA -0.109 4.949 4.660 0.663 0.000 0.296 302 W C 1.828 178.390 176.519 0.072 0.000 1.212 302 W CA -0.036 57.332 57.345 0.038 0.000 1.260 302 W CB -0.229 29.236 29.460 0.008 0.000 1.131 302 W HN 0.432 nan 8.180 nan 0.000 0.530 303 I N 0.440 121.154 120.570 0.239 0.000 2.233 303 I HA -0.201 4.378 4.170 0.682 0.000 0.243 303 I C 2.599 178.815 176.117 0.166 0.000 1.093 303 I CA 1.721 63.116 61.300 0.159 0.000 1.380 303 I CB -1.434 36.614 38.000 0.081 0.000 1.067 303 I HN -0.050 nan 8.210 nan 0.000 0.413 304 A N 0.469 123.357 122.820 0.113 0.000 1.940 304 A HA -0.197 4.533 4.320 0.682 0.000 0.219 304 A C 2.394 180.066 177.584 0.146 0.000 1.176 304 A CA 1.753 53.847 52.037 0.095 0.000 0.631 304 A CB -0.997 18.035 19.000 0.053 0.000 0.814 304 A HN 0.417 nan 8.150 nan 0.000 0.446 305 I N -2.239 118.429 120.570 0.164 0.000 2.252 305 I HA -0.244 4.335 4.170 0.682 0.000 0.245 305 I C 2.446 178.796 176.117 0.389 0.000 1.102 305 I CA 1.703 63.140 61.300 0.229 0.000 1.385 305 I CB -0.329 37.703 38.000 0.053 0.000 1.064 305 I HN 0.575 nan 8.210 nan 0.000 0.414 306 Y N 1.629 122.068 120.300 0.230 0.000 2.242 306 Y HA -0.248 4.724 4.550 0.704 0.000 0.291 306 Y C 2.414 178.267 175.900 -0.078 0.000 1.137 306 Y CA 1.548 59.718 58.100 0.118 0.000 1.181 306 Y CB -0.132 38.309 38.460 -0.032 0.000 0.989 306 Y HN 0.188 nan 8.280 nan 0.000 0.527 307 Q N 0.210 120.033 119.800 0.039 0.000 2.472 307 Q HA 0.007 4.756 4.340 0.682 0.000 0.208 307 Q C 0.134 176.025 176.000 -0.181 0.000 0.958 307 Q CA 0.739 56.484 55.803 -0.098 0.000 0.932 307 Q CB 0.128 28.878 28.738 0.020 0.000 1.007 307 Q HN 0.464 nan 8.270 nan 0.000 0.508 308 R N -0.643 119.765 120.500 -0.153 0.000 3.776 308 R HA -0.154 4.595 4.340 0.682 0.000 0.312 308 R C 0.476 176.729 176.300 -0.080 0.000 1.181 308 R CA 0.538 56.424 56.100 -0.357 0.000 0.836 308 R CB -1.240 28.658 30.300 -0.670 0.000 1.324 308 R HN 0.029 nan 8.270 nan 0.000 0.501 309 K N 0.401 120.825 120.400 0.041 0.000 2.365 309 K HA 0.126 4.855 4.320 0.682 0.000 0.197 309 K C 0.808 177.471 176.600 0.104 0.000 1.042 309 K CA 0.533 56.850 56.287 0.049 0.000 0.987 309 K CB 0.499 33.016 32.500 0.029 0.000 0.779 309 K HN 0.073 nan 8.250 nan 0.000 0.484 310 V N 2.143 122.187 119.914 0.218 0.000 2.686 310 V HA 0.051 4.580 4.120 0.682 0.000 0.295 310 V C 0.576 176.764 176.094 0.158 0.000 1.055 310 V CA -0.503 61.906 62.300 0.182 0.000 1.050 310 V CB 1.166 33.127 31.823 0.230 0.000 0.984 310 V HN 0.146 nan 8.190 nan 0.000 0.482 311 E N 2.609 122.788 120.200 -0.036 0.000 2.217 311 E HA 0.426 5.185 4.350 0.682 0.000 0.279 311 E C 0.126 176.471 176.600 -0.426 0.000 1.068 311 E CA -0.427 55.886 56.400 -0.144 0.000 0.882 311 E CB 0.866 30.474 29.700 -0.153 0.000 1.039 311 E HN 0.868 nan 8.360 nan 0.000 0.418 312 A N 5.942 128.462 122.820 -0.499 0.000 2.477 312 A HA 0.148 4.877 4.320 0.682 0.000 0.246 312 A C -1.464 175.617 177.584 -0.838 0.000 1.078 312 A CA -1.041 50.355 52.037 -1.068 0.000 0.770 312 A CB 0.128 18.765 19.000 -0.604 0.000 1.011 312 A HN 0.597 nan 8.150 nan 0.000 0.494 313 P HA 0.048 nan 4.420 nan 0.000 0.237 313 P C -0.334 176.670 177.300 -0.493 0.000 1.178 313 P CA 0.891 63.532 63.100 -0.765 0.000 0.766 313 P CB -0.030 31.047 31.700 -1.038 0.000 0.876 314 F N 0.368 119.963 119.950 -0.591 0.000 2.689 314 F HA 0.462 5.392 4.527 0.672 0.000 0.332 314 F C -1.766 173.902 175.800 -0.220 0.000 1.209 314 F CA -1.522 56.279 58.000 -0.331 0.000 1.028 314 F CB 0.870 39.716 39.000 -0.256 0.000 1.291 314 F HN -0.421 nan 8.300 nan 0.000 0.500 315 I N 8.354 128.468 120.570 -0.759 0.000 2.354 315 I HA 0.472 5.051 4.170 0.682 0.000 0.292 315 I C -2.023 173.570 176.117 -0.872 0.000 0.989 315 I CA -2.634 58.278 61.300 -0.647 0.000 1.188 315 I CB 1.358 39.168 38.000 -0.317 0.000 1.342 315 I HN 0.377 nan 8.210 nan 0.000 0.457 316 P HA 0.159 nan 4.420 nan 0.000 0.274 316 P C -0.854 176.374 177.300 -0.119 0.000 1.231 316 P CA -0.699 62.133 63.100 -0.448 0.000 0.790 316 P CB 0.721 32.309 31.700 -0.186 0.000 0.951 317 K N 2.402 122.812 120.400 0.018 0.000 2.322 317 K HA 0.344 5.073 4.320 0.682 0.000 0.283 317 K C -0.741 175.984 176.600 0.208 0.000 1.042 317 K CA -0.121 56.230 56.287 0.107 0.000 0.958 317 K CB -0.382 32.178 32.500 0.100 0.000 0.984 317 K HN 0.460 nan 8.250 nan 0.000 0.473 318 F N 1.396 121.352 119.950 0.010 0.000 2.578 318 F HA 0.541 5.482 4.527 0.691 0.000 0.311 318 F C -1.340 174.478 175.800 0.030 0.000 1.094 318 F CA -0.930 57.090 58.000 0.032 0.000 0.923 318 F CB 1.782 40.796 39.000 0.023 0.000 1.230 318 F HN 0.388 nan 8.300 nan 0.000 0.450 319 K N 4.213 124.392 120.400 -0.369 0.000 2.624 319 K HA 0.602 5.331 4.320 0.682 0.000 0.200 319 K C -0.134 176.282 176.600 -0.306 0.000 1.036 319 K CA -0.212 55.783 56.287 -0.486 0.000 1.029 319 K CB 1.102 33.477 32.500 -0.208 0.000 1.317 319 K HN 1.267 nan 8.250 nan 0.000 0.555 320 G N 2.930 111.467 108.800 -0.438 0.000 2.781 320 G HA2 -0.176 4.193 3.960 0.682 0.000 0.683 320 G HA3 -0.176 4.193 3.960 0.682 0.000 0.683 320 G C -2.805 172.273 174.900 0.296 0.000 1.390 320 G CA -1.271 43.862 45.100 0.054 0.000 0.850 320 G HN 0.307 nan 8.290 nan 0.000 0.557 321 P HA 0.432 nan 4.420 nan 0.000 0.274 321 P C 1.027 178.249 177.300 -0.130 0.000 1.231 321 P CA 1.490 64.681 63.100 0.153 0.000 0.790 321 P CB 0.813 32.641 31.700 0.213 0.000 0.951 322 G N 0.449 108.984 108.800 -0.441 0.000 2.153 322 G HA2 -0.222 4.147 3.960 0.682 0.000 0.252 322 G HA3 -0.222 4.147 3.960 0.682 0.000 0.252 322 G C 0.008 174.803 174.900 -0.174 0.000 0.994 322 G CA 0.271 44.906 45.100 -0.775 0.000 0.698 322 G HN 0.734 nan 8.290 nan 0.000 0.521 323 D N 0.172 120.623 120.400 0.086 0.000 2.302 323 D HA 0.558 5.607 4.640 0.682 0.000 0.248 323 D C 1.509 177.982 176.300 0.289 0.000 1.094 323 D CA 0.661 54.759 54.000 0.164 0.000 0.897 323 D CB 0.838 41.758 40.800 0.199 0.000 1.200 323 D HN 0.331 nan 8.370 nan 0.000 0.429 324 T N -1.201 113.502 114.554 0.248 0.000 3.231 324 T HA 0.076 4.835 4.350 0.682 0.000 0.292 324 T C 1.324 176.240 174.700 0.359 0.000 1.001 324 T CA 0.150 62.461 62.100 0.351 0.000 0.920 324 T CB -0.433 68.547 68.868 0.187 0.000 1.140 324 T HN 0.247 nan 8.240 nan 0.000 0.525 325 S N 1.727 117.587 115.700 0.266 0.000 2.515 325 S HA -0.029 4.850 4.470 0.682 0.000 0.231 325 S C 1.413 176.129 174.600 0.194 0.000 0.987 325 S CA 0.249 58.567 58.200 0.197 0.000 0.936 325 S CB -0.537 62.747 63.200 0.141 0.000 0.766 325 S HN 0.435 nan 8.310 nan 0.000 0.528 326 N N 0.435 119.279 118.700 0.239 0.000 2.336 326 N HA 0.306 5.455 4.740 0.682 0.000 0.189 326 N C -0.851 174.605 175.510 -0.090 0.000 1.113 326 N CA 0.196 53.302 53.050 0.094 0.000 0.858 326 N CB -0.025 38.533 38.487 0.118 0.000 0.970 326 N HN 0.430 nan 8.380 nan 0.000 0.471 327 F N 0.403 120.451 119.950 0.164 0.000 2.556 327 F HA 0.314 5.245 4.527 0.672 0.000 0.327 327 F C 0.924 176.813 175.800 0.149 0.000 1.059 327 F CA -1.060 57.051 58.000 0.185 0.000 0.953 327 F CB 1.287 40.428 39.000 0.236 0.000 1.227 327 F HN -0.249 nan 8.300 nan 0.000 0.478 328 D N 0.600 121.210 120.400 0.350 0.000 2.377 328 D HA 0.098 5.147 4.640 0.682 0.000 0.245 328 D C -0.906 175.464 176.300 0.117 0.000 1.196 328 D CA 0.082 54.157 54.000 0.127 0.000 0.962 328 D CB 0.794 41.555 40.800 -0.065 0.000 1.127 328 D HN 0.376 nan 8.370 nan 0.000 0.471 329 D N 0.558 120.926 120.400 -0.052 0.000 2.249 329 D HA 0.235 5.285 4.640 0.682 0.000 0.246 329 D C -0.527 175.660 176.300 -0.189 0.000 1.114 329 D CA 0.101 54.094 54.000 -0.011 0.000 0.854 329 D CB 0.620 41.420 40.800 -0.000 0.000 1.132 329 D HN 0.207 nan 8.370 nan 0.000 0.461 330 Y N 0.083 120.416 120.300 0.056 0.000 2.524 330 Y HA 0.173 5.132 4.550 0.681 0.000 0.344 330 Y C 0.501 176.420 175.900 0.031 0.000 1.012 330 Y CA -1.301 56.824 58.100 0.041 0.000 1.068 330 Y CB 1.176 39.658 38.460 0.037 0.000 1.249 330 Y HN 0.241 nan 8.280 nan 0.000 0.468 331 E N 1.047 121.352 120.200 0.175 0.000 2.417 331 E HA 0.088 4.848 4.350 0.682 0.000 0.261 331 E C -0.959 175.701 176.600 0.100 0.000 1.000 331 E CA -0.400 56.064 56.400 0.106 0.000 0.919 331 E CB 0.496 30.242 29.700 0.077 0.000 0.955 331 E HN 0.298 nan 8.360 nan 0.000 0.455 332 E N 2.958 123.203 120.200 0.075 0.000 2.338 332 E HA 0.145 4.905 4.350 0.682 0.000 0.272 332 E C -0.511 176.115 176.600 0.043 0.000 1.029 332 E CA -0.082 56.352 56.400 0.057 0.000 0.872 332 E CB 1.209 30.939 29.700 0.050 0.000 1.015 332 E HN 0.670 nan 8.360 nan 0.000 0.417 333 E N 1.409 121.629 120.200 0.033 0.000 2.367 333 E HA 0.128 4.887 4.350 0.682 0.000 0.273 333 E C -0.829 175.786 176.600 0.024 0.000 0.903 333 E CA -0.737 55.679 56.400 0.027 0.000 0.764 333 E CB 1.503 31.216 29.700 0.021 0.000 1.252 333 E HN 0.498 nan 8.360 nan 0.000 0.446 334 E N 3.661 123.876 120.200 0.025 0.000 2.413 334 E HA 0.026 4.785 4.350 0.682 0.000 0.263 334 E C -0.522 176.095 176.600 0.028 0.000 1.015 334 E CA 0.022 56.439 56.400 0.028 0.000 0.916 334 E CB 0.561 30.277 29.700 0.027 0.000 0.947 334 E HN 0.381 nan 8.360 nan 0.000 0.440 335 I N 4.134 124.729 120.570 0.041 0.000 2.287 335 I HA 0.179 4.758 4.170 0.682 0.000 0.290 335 I C 0.220 176.370 176.117 0.054 0.000 1.069 335 I CA -0.669 60.664 61.300 0.054 0.000 1.237 335 I CB 0.364 38.422 38.000 0.096 0.000 1.418 335 I HN 0.517 nan 8.210 nan 0.000 0.481 336 R N 5.745 126.268 120.500 0.038 0.000 2.312 336 R HA 0.752 5.501 4.340 0.682 0.000 0.311 336 R C -1.063 175.262 176.300 0.042 0.000 1.004 336 R CA -0.626 55.496 56.100 0.037 0.000 0.902 336 R CB 1.391 31.706 30.300 0.025 0.000 1.073 336 R HN 0.256 nan 8.270 nan 0.000 0.457 340 N N 3.472 122.189 118.700 0.028 0.000 2.372 340 N HA 0.286 5.435 4.740 0.682 0.000 0.291 340 N C -0.876 174.653 175.510 0.030 0.000 1.024 340 N CA -0.280 52.786 53.050 0.027 0.000 0.873 340 N CB 2.294 40.794 38.487 0.022 0.000 1.206 340 N HN 0.308 nan 8.380 nan 0.000 0.486 341 E N 2.007 122.228 120.200 0.034 0.000 2.366 341 E HA -0.008 4.751 4.350 0.682 0.000 0.266 341 E C -0.658 175.964 176.600 0.037 0.000 1.015 341 E CA -0.064 56.359 56.400 0.039 0.000 0.906 341 E CB 0.432 30.159 29.700 0.046 0.000 0.979 341 E HN 0.141 nan 8.360 nan 0.000 0.443 342 K N 3.082 123.504 120.400 0.037 0.000 2.138 342 K HA 0.226 4.955 4.320 0.682 0.000 0.263 342 K C -0.073 176.577 176.600 0.083 0.000 0.965 342 K CA -0.666 55.647 56.287 0.043 0.000 0.868 342 K CB 1.312 33.827 32.500 0.025 0.000 1.083 342 K HN 0.741 nan 8.250 nan 0.000 0.443 343 C N 1.925 121.281 119.300 0.094 0.000 4.114 343 C HA -0.135 4.734 4.460 0.682 0.000 0.300 343 C C 1.923 177.015 174.990 0.170 0.000 1.423 343 C CA 0.648 59.752 59.018 0.143 0.000 2.034 343 C CB -2.425 25.509 27.740 0.323 0.000 1.299 343 C HN 1.067 nan 8.230 nan 0.000 0.727 344 G N 0.701 109.559 108.800 0.097 0.000 2.421 344 G HA2 -0.198 4.171 3.960 0.682 0.000 0.216 344 G HA3 -0.198 4.171 3.960 0.682 0.000 0.216 344 G C 1.575 176.511 174.900 0.060 0.000 1.171 344 G CA 1.217 46.372 45.100 0.092 0.000 0.775 344 G HN 0.633 nan 8.290 nan 0.000 0.543 345 K N 0.753 121.155 120.400 0.004 0.000 2.026 345 K HA -0.045 4.684 4.320 0.682 0.000 0.208 345 K C 2.357 178.893 176.600 -0.108 0.000 1.048 345 K CA 1.338 57.603 56.287 -0.037 0.000 0.929 345 K CB -0.532 31.938 32.500 -0.050 0.000 0.713 345 K HN 0.274 nan 8.250 nan 0.000 0.439 346 E N 0.103 120.167 120.200 -0.226 0.000 2.118 346 E HA -0.131 4.628 4.350 0.682 0.000 0.195 346 E C 1.031 177.249 176.600 -0.637 0.000 0.992 346 E CA 1.203 57.286 56.400 -0.527 0.000 0.804 346 E CB -0.171 29.020 29.700 -0.848 0.000 0.741 346 E HN 0.264 nan 8.360 nan 0.000 0.458 347 F N -0.716 119.230 119.950 -0.005 0.000 2.708 347 F HA 0.312 5.248 4.527 0.682 0.000 0.300 347 F C 1.796 177.643 175.800 0.079 0.000 1.118 347 F CA -0.281 57.736 58.000 0.028 0.000 1.307 347 F CB 0.126 39.092 39.000 -0.057 0.000 0.986 347 F HN -0.130 nan 8.300 nan 0.000 0.522 348 S N 1.115 116.895 115.700 0.133 0.000 2.374 348 S HA -0.262 4.618 4.470 0.682 0.000 0.227 348 S C 2.149 176.826 174.600 0.129 0.000 1.037 348 S CA 2.216 60.483 58.200 0.113 0.000 1.024 348 S CB -0.211 63.017 63.200 0.047 0.000 0.861 348 S HN 0.695 nan 8.310 nan 0.000 0.456 349 E N -0.795 119.473 120.200 0.113 0.000 2.482 349 E HA 0.012 4.771 4.350 0.682 0.000 0.196 349 E C 0.733 177.404 176.600 0.119 0.000 1.047 349 E CA -0.153 56.293 56.400 0.077 0.000 0.869 349 E CB -0.252 29.456 29.700 0.013 0.000 0.836 349 E HN 0.550 nan 8.360 nan 0.000 0.520 350 F N 0.000 119.999 119.950 0.082 0.000 2.286 350 F HA 0.000 4.936 4.527 0.681 0.000 0.279 350 F CA 0.000 58.050 58.000 0.083 0.000 1.383 350 F CB 0.000 39.069 39.000 0.115 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574