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 2g7c_1_B DATA FIRST_RESID 8 DATA SEQUENCE SKAVTGMRTI DGKKYYFNTN TAEAATGWQT IDGKKYYFNT NTSIASTGYT DATA SEQUENCE IINDKHFYFN TDGIMQIGVF KGPDGFEYFA PANTDANNIE GQAIRYQNRF DATA SEQUENCE LYLHDNIYYF GNNSKAATGW VTIDGRRYYF EPNTAIGANG YKIIDNKNFY DATA SEQUENCE FRNGLPQIGV FKGPNGFEYF APANTDANNI DGQAIRYQNR FLHLLGNIYY DATA SEQUENCE FGNNSKAVTG WQTINGNMYY FMPDTAMAAA GGLFEIDGVI YFFGVDGVKA DATA SEQUENCE PGIY 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.561 174.600 -0.065 0.000 1.055 8 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 8 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 9 K N 0.274 120.624 120.400 -0.083 0.000 2.427 9 K HA 0.840 4.970 4.320 -0.317 0.000 0.252 9 K C -0.670 175.855 176.600 -0.124 0.000 0.931 9 K CA -0.917 55.311 56.287 -0.098 0.000 0.793 9 K CB 2.187 34.624 32.500 -0.105 0.000 1.211 9 K HN 1.033 nan 8.250 nan 0.000 0.426 10 A N 2.683 125.431 122.820 -0.120 0.000 2.328 10 A HA 0.424 4.554 4.320 -0.317 0.000 0.284 10 A C -0.490 176.976 177.584 -0.198 0.000 1.160 10 A CA -0.753 51.201 52.037 -0.139 0.000 0.818 10 A CB 1.050 19.990 19.000 -0.100 0.000 1.087 10 A HN 0.619 nan 8.150 nan 0.000 0.504 11 V N 3.373 123.103 119.914 -0.307 0.000 2.532 11 V HA 0.829 4.759 4.120 -0.317 0.000 0.295 11 V C 0.141 176.031 176.094 -0.341 0.000 1.041 11 V CA 0.586 62.617 62.300 -0.449 0.000 0.926 11 V CB 1.762 33.052 31.823 -0.889 0.000 0.992 11 V HN 1.330 nan 8.190 nan 0.000 0.457 12 T N 2.708 117.127 114.554 -0.226 0.000 2.912 12 T HA 0.870 5.030 4.350 -0.317 0.000 0.299 12 T C -0.011 174.652 174.700 -0.061 0.000 1.052 12 T CA 0.202 62.233 62.100 -0.114 0.000 0.996 12 T CB 1.121 69.930 68.868 -0.100 0.000 1.070 12 T HN 2.421 nan 8.240 nan 0.000 0.465 13 G N 1.946 110.687 108.800 -0.098 0.000 2.549 13 G HA2 0.039 3.809 3.960 -0.317 0.000 0.404 13 G HA3 0.039 3.809 3.960 -0.317 0.000 0.404 13 G C -0.582 174.414 174.900 0.159 0.000 1.292 13 G CA -0.425 44.682 45.100 0.012 0.000 0.935 13 G HN 1.132 nan 8.290 nan 0.000 0.512 14 M N 0.346 120.125 119.600 0.299 0.000 2.216 14 M HA 0.710 5.000 4.480 -0.317 0.000 0.356 14 M C 0.286 176.726 176.300 0.235 0.000 1.205 14 M CA -0.123 55.365 55.300 0.313 0.000 1.122 14 M CB 0.547 33.270 32.600 0.203 0.000 1.571 14 M HN 0.604 nan 8.290 nan 0.000 0.464 15 R N 2.054 122.722 120.500 0.279 0.000 2.604 15 R HA 0.418 4.568 4.340 -0.317 0.000 0.281 15 R C -1.424 175.041 176.300 0.274 0.000 1.020 15 R CA -0.675 55.578 56.100 0.255 0.000 0.899 15 R CB 2.581 33.050 30.300 0.282 0.000 1.205 15 R HN 0.579 nan 8.270 nan 0.000 0.450 16 T N 4.399 119.068 114.554 0.193 0.000 2.788 16 T HA 0.433 4.593 4.350 -0.317 0.000 0.296 16 T C -0.133 174.668 174.700 0.168 0.000 1.009 16 T CA -0.540 61.665 62.100 0.175 0.000 0.949 16 T CB 0.173 69.107 68.868 0.109 0.000 0.946 16 T HN 0.474 nan 8.240 nan 0.000 0.453 17 I N 0.109 120.818 120.570 0.232 0.000 2.410 17 I HA 0.521 4.501 4.170 -0.317 0.000 0.286 17 I C -0.710 175.504 176.117 0.161 0.000 1.009 17 I CA -0.776 60.626 61.300 0.170 0.000 1.111 17 I CB 1.425 39.509 38.000 0.139 0.000 1.262 17 I HN 0.389 nan 8.210 nan 0.000 0.443 18 D N 4.807 125.264 120.400 0.096 0.000 2.800 18 D HA -0.190 4.260 4.640 -0.317 0.000 0.232 18 D C 1.184 177.522 176.300 0.063 0.000 1.137 18 D CA 1.615 55.659 54.000 0.073 0.000 0.718 18 D CB -1.191 39.654 40.800 0.076 0.000 1.084 18 D HN 1.431 nan 8.370 nan 0.000 0.432 19 G N -0.562 108.273 108.800 0.058 0.000 2.184 19 G HA2 -0.378 3.392 3.960 -0.317 0.000 0.264 19 G HA3 -0.378 3.392 3.960 -0.317 0.000 0.264 19 G C 0.242 175.149 174.900 0.012 0.000 0.975 19 G CA 0.958 46.077 45.100 0.033 0.000 0.642 19 G HN 0.497 nan 8.290 nan 0.000 0.536 20 K N 0.254 120.676 120.400 0.036 0.000 2.159 20 K HA 0.575 4.705 4.320 -0.317 0.000 0.266 20 K C -0.003 176.551 176.600 -0.076 0.000 0.975 20 K CA -0.721 55.527 56.287 -0.066 0.000 0.865 20 K CB 1.938 34.409 32.500 -0.049 0.000 1.087 20 K HN 0.160 nan 8.250 nan 0.000 0.446 21 K N 2.990 123.261 120.400 -0.215 0.000 2.185 21 K HA 0.306 4.436 4.320 -0.317 0.000 0.269 21 K C -1.388 175.085 176.600 -0.213 0.000 0.987 21 K CA -0.484 55.755 56.287 -0.079 0.000 0.865 21 K CB 0.643 33.141 32.500 -0.005 0.000 1.090 21 K HN 0.444 nan 8.250 nan 0.000 0.450 22 Y N 1.785 122.140 120.300 0.091 0.000 2.576 22 Y HA 0.397 4.757 4.550 -0.316 0.000 0.346 22 Y C -1.181 174.550 175.900 -0.281 0.000 1.018 22 Y CA -0.938 57.089 58.100 -0.121 0.000 1.050 22 Y CB 1.506 39.805 38.460 -0.268 0.000 1.280 22 Y HN 0.466 nan 8.280 nan 0.000 0.474 23 Y N 1.755 121.537 120.300 -0.864 0.000 2.373 23 Y HA 0.600 4.960 4.550 -0.316 0.000 0.336 23 Y C -2.088 173.243 175.900 -0.948 0.000 0.979 23 Y CA -2.230 55.383 58.100 -0.811 0.000 1.080 23 Y CB 0.886 38.756 38.460 -0.983 0.000 1.190 23 Y HN 0.464 nan 8.280 nan 0.000 0.446 24 F N 5.791 125.295 119.950 -0.744 0.000 2.375 24 F HA 0.312 4.649 4.527 -0.316 0.000 0.361 24 F C 0.393 175.728 175.800 -0.776 0.000 1.117 24 F CA -0.840 56.809 58.000 -0.585 0.000 1.037 24 F CB 1.037 39.827 39.000 -0.350 0.000 1.192 24 F HN 0.550 nan 8.300 nan 0.000 0.452 25 N N 0.041 118.429 118.700 -0.520 0.000 2.282 25 N HA 0.117 4.667 4.740 -0.317 0.000 0.240 25 N C -0.082 175.329 175.510 -0.164 0.000 1.182 25 N CA -0.060 52.758 53.050 -0.387 0.000 0.874 25 N CB 0.583 38.907 38.487 -0.272 0.000 1.126 25 N HN 0.496 nan 8.380 nan 0.000 0.516 26 T N -0.011 114.470 114.554 -0.121 0.000 2.676 26 T HA 0.294 4.454 4.350 -0.317 0.000 0.269 26 T C -0.489 174.174 174.700 -0.061 0.000 0.952 26 T CA -0.597 61.460 62.100 -0.072 0.000 1.040 26 T CB 0.631 69.465 68.868 -0.057 0.000 1.352 26 T HN 0.226 nan 8.240 nan 0.000 0.554 27 N N 1.014 119.684 118.700 -0.049 0.000 2.376 27 N HA 0.209 4.759 4.740 -0.317 0.000 0.249 27 N C 0.052 175.531 175.510 -0.052 0.000 1.140 27 N CA -0.325 52.695 53.050 -0.050 0.000 0.870 27 N CB -0.243 38.220 38.487 -0.041 0.000 1.124 27 N HN 0.683 nan 8.380 nan 0.000 0.505 28 T N -5.153 109.370 114.554 -0.051 0.000 2.626 28 T HA 0.718 4.878 4.350 -0.317 0.000 0.279 28 T C 0.216 174.878 174.700 -0.063 0.000 0.983 28 T CA -0.402 61.666 62.100 -0.053 0.000 1.059 28 T CB 0.847 69.693 68.868 -0.037 0.000 1.396 28 T HN -0.037 nan 8.240 nan 0.000 0.519 29 A N -0.434 122.347 122.820 -0.064 0.000 2.423 29 A HA 0.396 4.526 4.320 -0.317 0.000 0.246 29 A C 0.428 178.063 177.584 0.085 0.000 1.278 29 A CA -0.390 51.588 52.037 -0.098 0.000 0.903 29 A CB -0.749 18.159 19.000 -0.154 0.000 0.997 29 A HN 0.744 nan 8.150 nan 0.000 0.510 30 E N 0.692 120.939 120.200 0.079 0.000 2.360 30 E HA 0.423 4.583 4.350 -0.317 0.000 0.269 30 E C 0.191 176.843 176.600 0.087 0.000 1.022 30 E CA -0.108 56.332 56.400 0.066 0.000 0.887 30 E CB 0.936 30.633 29.700 -0.005 0.000 0.990 30 E HN 0.439 nan 8.360 nan 0.000 0.426 31 A N 2.342 125.125 122.820 -0.062 0.000 2.310 31 A HA 0.593 4.723 4.320 -0.317 0.000 0.299 31 A C -0.078 177.286 177.584 -0.367 0.000 1.147 31 A CA -0.456 51.324 52.037 -0.429 0.000 0.818 31 A CB 0.936 19.658 19.000 -0.464 0.000 1.096 31 A HN 0.680 nan 8.150 nan 0.000 0.495 32 A N 1.512 124.015 122.820 -0.529 0.000 2.407 32 A HA 0.626 4.756 4.320 -0.317 0.000 0.248 32 A C 0.691 178.041 177.584 -0.389 0.000 1.082 32 A CA 0.528 52.319 52.037 -0.410 0.000 0.785 32 A CB -0.132 18.616 19.000 -0.420 0.000 1.020 32 A HN 1.698 nan 8.150 nan 0.000 0.489 33 T N -1.279 113.147 114.554 -0.213 0.000 2.906 33 T HA 0.802 4.962 4.350 -0.317 0.000 0.295 33 T C 0.329 174.917 174.700 -0.187 0.000 1.075 33 T CA 0.178 62.176 62.100 -0.169 0.000 1.005 33 T CB 1.211 69.994 68.868 -0.143 0.000 1.136 33 T HN 2.651 nan 8.240 nan 0.000 0.498 34 G N 0.236 108.759 108.800 -0.463 0.000 2.693 34 G HA2 -0.142 3.628 3.960 -0.317 0.000 0.226 34 G HA3 -0.142 3.628 3.960 -0.317 0.000 0.226 34 G C -0.796 173.841 174.900 -0.437 0.000 1.354 34 G CA -0.452 44.295 45.100 -0.589 0.000 0.873 34 G HN 0.984 nan 8.290 nan 0.000 0.562 35 W N 1.098 122.389 121.300 -0.015 0.000 2.251 35 W HA 0.565 5.034 4.660 -0.318 0.000 0.327 35 W C 0.702 177.281 176.519 0.100 0.000 1.361 35 W CA 0.214 57.620 57.345 0.102 0.000 1.234 35 W CB 0.724 30.260 29.460 0.127 0.000 1.212 35 W HN 0.476 nan 8.180 nan 0.000 0.557 36 Q N 2.131 122.172 119.800 0.400 0.000 2.284 36 Q HA 0.308 4.458 4.340 -0.317 0.000 0.269 36 Q C -0.979 175.200 176.000 0.297 0.000 1.026 36 Q CA -0.685 55.298 55.803 0.300 0.000 0.831 36 Q CB 2.149 31.064 28.738 0.296 0.000 1.322 36 Q HN 0.282 nan 8.270 nan 0.000 0.419 37 T N 3.134 117.806 114.554 0.197 0.000 2.756 37 T HA 0.569 4.729 4.350 -0.317 0.000 0.290 37 T C 0.027 174.786 174.700 0.098 0.000 0.985 37 T CA -0.438 61.767 62.100 0.174 0.000 0.955 37 T CB 0.376 69.317 68.868 0.121 0.000 0.930 37 T HN 0.268 nan 8.240 nan 0.000 0.451 38 I N 3.152 123.796 120.570 0.123 0.000 2.410 38 I HA 0.311 4.291 4.170 -0.317 0.000 0.286 38 I C 0.004 176.177 176.117 0.094 0.000 1.009 38 I CA -0.785 60.518 61.300 0.005 0.000 1.111 38 I CB 1.128 38.965 38.000 -0.271 0.000 1.262 38 I HN 0.678 nan 8.210 nan 0.000 0.443 39 D N 5.237 125.677 120.400 0.067 0.000 2.689 39 D HA -0.185 4.265 4.640 -0.317 0.000 0.237 39 D C 1.253 177.597 176.300 0.074 0.000 1.148 39 D CA 1.347 55.390 54.000 0.070 0.000 0.656 39 D CB -0.943 39.901 40.800 0.074 0.000 1.050 39 D HN 1.158 nan 8.370 nan 0.000 0.426 40 G N -1.002 107.840 108.800 0.069 0.000 2.184 40 G HA2 -0.357 3.413 3.960 -0.317 0.000 0.264 40 G HA3 -0.357 3.413 3.960 -0.317 0.000 0.264 40 G C 0.292 175.226 174.900 0.057 0.000 0.975 40 G CA 0.817 45.951 45.100 0.057 0.000 0.642 40 G HN 0.379 nan 8.290 nan 0.000 0.536 41 K N 0.451 120.902 120.400 0.086 0.000 2.207 41 K HA 0.547 4.677 4.320 -0.317 0.000 0.255 41 K C 0.131 176.774 176.600 0.071 0.000 0.941 41 K CA -0.598 55.709 56.287 0.033 0.000 0.825 41 K CB 1.703 34.201 32.500 -0.004 0.000 1.119 41 K HN 0.256 nan 8.250 nan 0.000 0.430 42 K N 2.139 122.533 120.400 -0.009 0.000 2.159 42 K HA 0.399 4.529 4.320 -0.317 0.000 0.266 42 K C -0.805 175.806 176.600 0.018 0.000 0.975 42 K CA -0.566 55.811 56.287 0.151 0.000 0.865 42 K CB 0.930 33.573 32.500 0.238 0.000 1.087 42 K HN 0.361 nan 8.250 nan 0.000 0.446 43 Y N 0.398 120.776 120.300 0.129 0.000 2.602 43 Y HA 0.336 4.697 4.550 -0.316 0.000 0.342 43 Y C -1.033 174.603 175.900 -0.441 0.000 1.029 43 Y CA -1.016 56.946 58.100 -0.229 0.000 1.080 43 Y CB 1.473 39.607 38.460 -0.543 0.000 1.284 43 Y HN 0.451 nan 8.280 nan 0.000 0.485 44 Y N 2.130 121.814 120.300 -1.026 0.000 2.349 44 Y HA 0.542 4.903 4.550 -0.316 0.000 0.324 44 Y C -1.935 173.332 175.900 -1.055 0.000 1.005 44 Y CA -1.589 55.800 58.100 -1.187 0.000 1.240 44 Y CB 0.431 37.880 38.460 -1.686 0.000 1.117 44 Y HN 0.472 nan 8.280 nan 0.000 0.463 45 F N 5.051 124.412 119.950 -0.982 0.000 2.424 45 F HA 0.209 4.547 4.527 -0.315 0.000 0.356 45 F C 0.897 176.250 175.800 -0.746 0.000 1.110 45 F CA -0.433 57.152 58.000 -0.693 0.000 1.161 45 F CB 0.536 39.253 39.000 -0.472 0.000 1.115 45 F HN 0.533 nan 8.300 nan 0.000 0.507 46 N N 2.140 120.638 118.700 -0.336 0.000 2.359 46 N HA -0.118 4.432 4.740 -0.317 0.000 0.261 46 N C 1.166 176.589 175.510 -0.146 0.000 1.267 46 N CA 0.578 53.515 53.050 -0.188 0.000 0.864 46 N CB 0.933 39.348 38.487 -0.120 0.000 1.063 46 N HN 0.834 nan 8.380 nan 0.000 0.474 47 T N 0.777 115.264 114.554 -0.112 0.000 3.155 47 T HA -0.009 4.151 4.350 -0.317 0.000 0.264 47 T C 0.972 175.651 174.700 -0.034 0.000 1.160 47 T CA 0.875 62.931 62.100 -0.073 0.000 1.075 47 T CB -0.169 68.683 68.868 -0.027 0.000 0.921 47 T HN 0.574 nan 8.240 nan 0.000 0.533 48 N N 0.922 119.607 118.700 -0.026 0.000 2.591 48 N HA 0.046 4.596 4.740 -0.317 0.000 0.200 48 N C 1.878 177.389 175.510 0.001 0.000 1.040 48 N CA 0.951 53.996 53.050 -0.009 0.000 0.911 48 N CB 0.252 38.737 38.487 -0.003 0.000 1.259 48 N HN 0.498 nan 8.380 nan 0.000 0.438 49 T N -3.075 111.479 114.554 0.000 0.000 3.022 49 T HA 0.264 4.424 4.350 -0.317 0.000 0.250 49 T C 0.767 175.524 174.700 0.095 0.000 1.060 49 T CA 0.127 62.252 62.100 0.043 0.000 1.013 49 T CB 0.249 69.131 68.868 0.024 0.000 0.982 49 T HN -0.009 nan 8.240 nan 0.000 0.508 50 S N 0.194 115.905 115.700 0.018 0.000 3.084 50 S HA -0.125 4.155 4.470 -0.317 0.000 0.277 50 S C 0.221 174.800 174.600 -0.035 0.000 1.295 50 S CA 0.507 58.721 58.200 0.023 0.000 1.170 50 S CB -2.024 61.225 63.200 0.082 0.000 1.412 50 S HN 0.748 nan 8.310 nan 0.000 0.669 51 I N 1.919 122.367 120.570 -0.202 0.000 2.529 51 I HA 0.406 4.386 4.170 -0.317 0.000 0.284 51 I C 0.881 176.807 176.117 -0.319 0.000 1.082 51 I CA -0.151 60.875 61.300 -0.457 0.000 1.406 51 I CB 0.880 38.647 38.000 -0.388 0.000 1.405 51 I HN 0.340 nan 8.210 nan 0.000 0.548 52 A N 5.197 127.789 122.820 -0.379 0.000 2.488 52 A HA 0.242 4.372 4.320 -0.317 0.000 0.249 52 A C 0.399 177.647 177.584 -0.561 0.000 1.083 52 A CA -0.186 51.447 52.037 -0.674 0.000 0.768 52 A CB -0.058 18.590 19.000 -0.588 0.000 1.017 52 A HN 0.735 nan 8.150 nan 0.000 0.496 53 S N 1.360 116.622 115.700 -0.730 0.000 2.560 53 S HA 0.429 4.709 4.470 -0.317 0.000 0.284 53 S C 0.647 174.913 174.600 -0.557 0.000 1.327 53 S CA 0.397 58.208 58.200 -0.648 0.000 1.055 53 S CB 0.366 63.020 63.200 -0.911 0.000 0.868 53 S HN 1.029 nan 8.310 nan 0.000 0.506 54 T N -0.515 113.839 114.554 -0.334 0.000 2.893 54 T HA 0.789 4.949 4.350 -0.317 0.000 0.293 54 T C 0.306 174.841 174.700 -0.275 0.000 1.027 54 T CA -0.184 61.762 62.100 -0.257 0.000 0.988 54 T CB 1.406 70.154 68.868 -0.200 0.000 1.043 54 T HN 1.250 nan 8.240 nan 0.000 0.461 55 G N 1.217 109.726 108.800 -0.486 0.000 2.698 55 G HA2 -0.192 3.578 3.960 -0.317 0.000 0.233 55 G HA3 -0.192 3.578 3.960 -0.317 0.000 0.233 55 G C -0.530 174.028 174.900 -0.570 0.000 1.352 55 G CA -0.310 44.365 45.100 -0.709 0.000 0.879 55 G HN 1.371 nan 8.290 nan 0.000 0.567 56 Y N 1.546 121.669 120.300 -0.294 0.000 2.729 56 Y HA 0.424 4.784 4.550 -0.317 0.000 0.331 56 Y C 0.813 176.704 175.900 -0.015 0.000 1.208 56 Y CA 1.426 59.531 58.100 0.008 0.000 1.521 56 Y CB 0.437 38.981 38.460 0.139 0.000 1.233 56 Y HN 0.648 nan 8.280 nan 0.000 0.539 57 T N 7.934 122.354 114.554 -0.224 0.000 2.928 57 T HA 0.437 4.596 4.350 -0.317 0.000 0.296 57 T C -0.611 174.017 174.700 -0.120 0.000 1.000 57 T CA -0.676 61.369 62.100 -0.091 0.000 0.989 57 T CB 0.778 69.662 68.868 0.026 0.000 1.005 57 T HN 0.478 nan 8.240 nan 0.000 0.442 58 I N 3.805 124.334 120.570 -0.068 0.000 2.342 58 I HA 0.463 4.443 4.170 -0.317 0.000 0.291 58 I C -0.396 175.734 176.117 0.022 0.000 1.010 58 I CA -0.521 60.794 61.300 0.025 0.000 1.308 58 I CB 0.779 38.816 38.000 0.060 0.000 1.400 58 I HN 0.473 nan 8.210 nan 0.000 0.488 59 I N 6.644 127.276 120.570 0.104 0.000 2.468 59 I HA 0.244 4.224 4.170 -0.317 0.000 0.284 59 I C -0.505 175.686 176.117 0.123 0.000 1.038 59 I CA -0.615 60.667 61.300 -0.030 0.000 1.083 59 I CB 1.301 39.140 38.000 -0.268 0.000 1.223 59 I HN 0.590 nan 8.210 nan 0.000 0.443 60 N N 5.227 123.974 118.700 0.079 0.000 2.696 60 N HA -0.215 4.335 4.740 -0.317 0.000 0.256 60 N C -0.213 175.361 175.510 0.106 0.000 1.031 60 N CA 1.110 54.222 53.050 0.103 0.000 0.730 60 N CB -0.791 37.775 38.487 0.131 0.000 0.894 60 N HN 0.806 nan 8.380 nan 0.000 0.544 61 D N -2.066 118.393 120.400 0.098 0.000 3.012 61 D HA -0.186 4.264 4.640 -0.317 0.000 0.222 61 D C -0.126 176.203 176.300 0.049 0.000 1.167 61 D CA 1.338 55.386 54.000 0.080 0.000 0.854 61 D CB -0.378 40.449 40.800 0.045 0.000 1.107 61 D HN 0.612 nan 8.370 nan 0.000 0.421 62 K N -0.752 119.712 120.400 0.107 0.000 2.482 62 K HA 0.465 4.595 4.320 -0.317 0.000 0.257 62 K C -0.511 176.157 176.600 0.114 0.000 0.969 62 K CA -0.609 55.665 56.287 -0.021 0.000 0.842 62 K CB 1.973 34.457 32.500 -0.027 0.000 1.359 62 K HN 0.090 nan 8.250 nan 0.000 0.441 63 H N 0.718 119.618 119.070 -0.283 0.000 2.457 63 H HA 0.448 4.813 4.556 -0.319 0.000 0.335 63 H C -1.008 174.102 175.328 -0.363 0.000 1.115 63 H CA -0.753 55.137 56.048 -0.263 0.000 1.219 63 H CB 1.002 30.647 29.762 -0.195 0.000 1.471 63 H HN 0.246 nan 8.280 nan 0.000 0.491 64 F N 1.110 121.141 119.950 0.135 0.000 2.613 64 F HA 0.252 4.591 4.527 -0.314 0.000 0.310 64 F C -1.024 174.442 175.800 -0.557 0.000 1.085 64 F CA -0.905 57.050 58.000 -0.076 0.000 0.945 64 F CB 1.757 40.690 39.000 -0.111 0.000 1.298 64 F HN 0.447 nan 8.300 nan 0.000 0.455 65 Y N 2.153 121.845 120.300 -1.014 0.000 2.338 65 Y HA 0.660 5.022 4.550 -0.313 0.000 0.333 65 Y C -1.688 173.633 175.900 -0.966 0.000 0.968 65 Y CA -1.379 56.090 58.100 -1.052 0.000 1.123 65 Y CB 0.979 38.507 38.460 -1.553 0.000 1.165 65 Y HN 0.416 nan 8.280 nan 0.000 0.452 66 F N 3.619 123.043 119.950 -0.876 0.000 2.492 66 F HA 0.365 4.703 4.527 -0.315 0.000 0.327 66 F C 0.552 175.947 175.800 -0.676 0.000 1.079 66 F CA -0.950 56.674 58.000 -0.628 0.000 0.967 66 F CB 0.895 39.601 39.000 -0.490 0.000 1.169 66 F HN 0.501 nan 8.300 nan 0.000 0.472 67 N N 0.152 118.702 118.700 -0.250 0.000 2.260 67 N HA -0.010 4.540 4.740 -0.317 0.000 0.230 67 N C 1.129 176.546 175.510 -0.156 0.000 1.323 67 N CA 0.428 53.368 53.050 -0.183 0.000 0.897 67 N CB 0.650 39.064 38.487 -0.122 0.000 1.146 67 N HN 0.634 nan 8.380 nan 0.000 0.460 68 T N -0.062 114.437 114.554 -0.091 0.000 2.995 68 T HA -0.042 4.118 4.350 -0.317 0.000 0.269 68 T C 0.188 174.852 174.700 -0.059 0.000 1.091 68 T CA 0.904 62.961 62.100 -0.071 0.000 1.128 68 T CB -0.078 68.775 68.868 -0.025 0.000 0.891 68 T HN 0.418 nan 8.240 nan 0.000 0.492 69 D N 0.277 120.652 120.400 -0.042 0.000 2.325 69 D HA 0.241 4.691 4.640 -0.317 0.000 0.225 69 D C 1.568 177.874 176.300 0.011 0.000 1.096 69 D CA 0.364 54.367 54.000 0.004 0.000 0.844 69 D CB 0.051 40.873 40.800 0.037 0.000 0.925 69 D HN 0.453 nan 8.370 nan 0.000 0.513 70 G N 1.238 109.983 108.800 -0.092 0.000 2.184 70 G HA2 -0.306 3.464 3.960 -0.317 0.000 0.264 70 G HA3 -0.306 3.464 3.960 -0.317 0.000 0.264 70 G C 0.425 175.142 174.900 -0.304 0.000 0.975 70 G CA -0.233 44.767 45.100 -0.167 0.000 0.642 70 G HN 0.399 nan 8.290 nan 0.000 0.536 71 I N 1.443 121.812 120.570 -0.335 0.000 2.416 71 I HA 0.254 4.234 4.170 -0.317 0.000 0.288 71 I C 1.238 177.227 176.117 -0.213 0.000 1.051 71 I CA -0.414 60.612 61.300 -0.457 0.000 1.375 71 I CB 1.211 39.011 38.000 -0.334 0.000 1.407 71 I HN 0.265 nan 8.210 nan 0.000 0.516 72 M N 6.499 125.988 119.600 -0.185 0.000 2.252 72 M HA 0.042 4.332 4.480 -0.317 0.000 0.348 72 M C -0.490 175.645 176.300 -0.274 0.000 1.334 72 M CA 0.337 55.395 55.300 -0.403 0.000 1.071 72 M CB 0.293 32.742 32.600 -0.252 0.000 1.763 72 M HN 0.509 nan 8.290 nan 0.000 0.452 73 Q N 5.092 124.693 119.800 -0.333 0.000 2.301 73 Q HA 0.591 4.741 4.340 -0.317 0.000 0.267 73 Q C -1.068 174.963 176.000 0.051 0.000 1.035 73 Q CA -0.497 55.221 55.803 -0.142 0.000 0.856 73 Q CB 2.323 30.858 28.738 -0.338 0.000 1.337 73 Q HN 0.762 nan 8.270 nan 0.000 0.450 74 I N 0.675 121.375 120.570 0.217 0.000 2.406 74 I HA 0.734 4.714 4.170 -0.317 0.000 0.290 74 I C 0.378 176.735 176.117 0.400 0.000 0.999 74 I CA -0.287 61.172 61.300 0.265 0.000 1.124 74 I CB 1.767 39.857 38.000 0.149 0.000 1.289 74 I HN 0.771 nan 8.210 nan 0.000 0.441 75 G N 4.464 113.514 108.800 0.417 0.000 2.350 75 G HA2 0.170 3.940 3.960 -0.317 0.000 0.276 75 G HA3 0.170 3.940 3.960 -0.317 0.000 0.276 75 G C -1.743 173.131 174.900 -0.042 0.000 1.313 75 G CA -0.733 44.434 45.100 0.111 0.000 0.903 75 G HN 0.276 nan 8.290 nan 0.000 0.490 76 V N 1.066 120.614 119.914 -0.611 0.000 2.328 76 V HA 0.734 4.663 4.120 -0.317 0.000 0.278 76 V C -0.852 174.871 176.094 -0.618 0.000 1.021 76 V CA -0.183 61.846 62.300 -0.452 0.000 0.838 76 V CB 0.193 31.531 31.823 -0.807 0.000 0.999 76 V HN 0.526 nan 8.190 nan 0.000 0.447 77 F N 2.467 122.572 119.950 0.258 0.000 2.576 77 F HA 0.536 4.875 4.527 -0.312 0.000 0.313 77 F C 0.130 175.880 175.800 -0.082 0.000 1.078 77 F CA -1.063 56.881 58.000 -0.093 0.000 0.921 77 F CB 2.018 40.381 39.000 -1.061 0.000 1.232 77 F HN 0.242 nan 8.300 nan 0.000 0.459 78 K N 1.017 121.212 120.400 -0.341 0.000 2.249 78 K HA 0.649 4.779 4.320 -0.317 0.000 0.280 78 K C -0.004 176.464 176.600 -0.220 0.000 1.033 78 K CA -0.138 55.732 56.287 -0.695 0.000 0.946 78 K CB 0.789 32.570 32.500 -1.198 0.000 1.005 78 K HN 0.895 nan 8.250 nan 0.000 0.469 79 G N 2.380 110.990 108.800 -0.316 0.000 3.013 79 G HA2 0.326 4.096 3.960 -0.317 0.000 0.278 79 G HA3 0.326 4.096 3.960 -0.317 0.000 0.278 79 G C -2.023 172.522 174.900 -0.592 0.000 1.353 79 G CA -1.061 43.613 45.100 -0.711 0.000 1.043 79 G HN 0.491 nan 8.290 nan 0.000 0.523 80 P HA -0.010 nan 4.420 nan 0.000 0.225 80 P C -0.033 177.116 177.300 -0.251 0.000 1.148 80 P CA 1.041 63.927 63.100 -0.357 0.000 0.779 80 P CB 0.404 31.922 31.700 -0.304 0.000 0.780 81 D N -0.483 119.761 120.400 -0.261 0.000 2.501 81 D HA 0.343 4.793 4.640 -0.317 0.000 0.226 81 D C 1.194 177.432 176.300 -0.103 0.000 1.198 81 D CA 0.370 54.290 54.000 -0.133 0.000 0.830 81 D CB 0.794 41.553 40.800 -0.067 0.000 1.014 81 D HN 0.184 nan 8.370 nan 0.000 0.496 82 G N 0.479 109.184 108.800 -0.159 0.000 2.498 82 G HA2 -0.152 3.618 3.960 -0.317 0.000 0.651 82 G HA3 -0.152 3.618 3.960 -0.317 0.000 0.651 82 G C -0.943 173.881 174.900 -0.126 0.000 1.284 82 G CA -1.198 43.834 45.100 -0.113 0.000 0.950 82 G HN 0.036 nan 8.290 nan 0.000 0.511 83 F N 1.726 121.623 119.950 -0.089 0.000 2.456 83 F HA 0.501 4.840 4.527 -0.315 0.000 0.358 83 F C 1.246 177.038 175.800 -0.013 0.000 1.095 83 F CA 0.359 58.322 58.000 -0.063 0.000 1.216 83 F CB 1.059 39.951 39.000 -0.179 0.000 1.125 83 F HN 0.465 nan 8.300 nan 0.000 0.549 84 E N 1.280 121.624 120.200 0.240 0.000 2.281 84 E HA 0.219 4.379 4.350 -0.317 0.000 0.262 84 E C -1.667 174.934 176.600 0.002 0.000 0.933 84 E CA -1.109 55.346 56.400 0.091 0.000 0.809 84 E CB 2.016 31.631 29.700 -0.143 0.000 1.242 84 E HN 0.450 nan 8.360 nan 0.000 0.418 85 Y N 1.837 121.924 120.300 -0.356 0.000 2.434 85 Y HA 0.306 4.669 4.550 -0.312 0.000 0.341 85 Y C -1.502 174.051 175.900 -0.578 0.000 0.965 85 Y CA -1.685 56.129 58.100 -0.477 0.000 1.205 85 Y CB -0.134 37.807 38.460 -0.865 0.000 1.121 85 Y HN 0.359 nan 8.280 nan 0.000 0.507 86 F N 5.619 125.509 119.950 -0.099 0.000 2.368 86 F HA 0.610 4.949 4.527 -0.314 0.000 0.362 86 F C 0.594 176.139 175.800 -0.426 0.000 1.137 86 F CA -0.284 57.584 58.000 -0.219 0.000 1.161 86 F CB 0.204 39.222 39.000 0.031 0.000 1.265 86 F HN 0.616 nan 8.300 nan 0.000 0.530 87 A N 4.929 127.350 122.820 -0.664 0.000 2.288 87 A HA 0.841 4.971 4.320 -0.317 0.000 0.328 87 A C -2.570 174.834 177.584 -0.299 0.000 1.123 87 A CA -2.123 49.485 52.037 -0.716 0.000 0.861 87 A CB 0.765 19.009 19.000 -1.260 0.000 1.272 87 A HN 0.373 nan 8.150 nan 0.000 0.490 88 P HA 0.262 nan 4.420 nan 0.000 0.271 88 P C -0.200 177.036 177.300 -0.107 0.000 1.233 88 P CA 0.249 63.298 63.100 -0.084 0.000 0.789 88 P CB 0.391 32.074 31.700 -0.029 0.000 0.951 89 A N 2.080 124.857 122.820 -0.072 0.000 2.483 89 A HA 0.063 4.193 4.320 -0.317 0.000 0.238 89 A C 0.804 178.347 177.584 -0.070 0.000 1.070 89 A CA 0.129 52.121 52.037 -0.074 0.000 0.770 89 A CB -0.949 18.017 19.000 -0.057 0.000 1.008 89 A HN 0.760 nan 8.150 nan 0.000 0.497 90 N N 0.599 119.253 118.700 -0.076 0.000 2.714 90 N HA -0.156 4.394 4.740 -0.317 0.000 0.250 90 N C 0.765 176.240 175.510 -0.058 0.000 1.117 90 N CA 1.397 54.410 53.050 -0.062 0.000 0.719 90 N CB -1.414 37.048 38.487 -0.041 0.000 1.081 90 N HN 0.757 nan 8.380 nan 0.000 0.557 91 T N -0.699 113.804 114.554 -0.086 0.000 2.985 91 T HA -0.051 4.109 4.350 -0.317 0.000 0.266 91 T C 0.444 175.117 174.700 -0.046 0.000 1.076 91 T CA 1.163 63.224 62.100 -0.064 0.000 1.135 91 T CB 0.171 68.960 68.868 -0.130 0.000 0.890 91 T HN 0.480 nan 8.240 nan 0.000 0.480 92 D N -1.539 118.814 120.400 -0.078 0.000 2.886 92 D HA 0.472 4.922 4.640 -0.317 0.000 0.216 92 D C -0.492 175.759 176.300 -0.081 0.000 1.256 92 D CA 0.070 54.030 54.000 -0.067 0.000 0.844 92 D CB 0.874 41.634 40.800 -0.067 0.000 1.669 92 D HN 0.080 nan 8.370 nan 0.000 0.513 93 A N 3.418 126.199 122.820 -0.065 0.000 2.550 93 A HA -0.307 3.823 4.320 -0.317 0.000 0.298 93 A C 0.578 178.123 177.584 -0.066 0.000 1.485 93 A CA 1.442 53.441 52.037 -0.064 0.000 0.780 93 A CB -2.255 16.702 19.000 -0.071 0.000 1.045 93 A HN 0.963 nan 8.150 nan 0.000 0.423 94 N N -1.118 117.545 118.700 -0.061 0.000 2.708 94 N HA -0.241 4.309 4.740 -0.317 0.000 0.251 94 N C 0.101 175.568 175.510 -0.073 0.000 1.017 94 N CA 1.142 54.157 53.050 -0.059 0.000 0.742 94 N CB -1.374 37.084 38.487 -0.047 0.000 0.943 94 N HN 1.131 nan 8.380 nan 0.000 0.539 95 N N 0.937 119.579 118.700 -0.096 0.000 2.381 95 N HA 0.037 4.587 4.740 -0.317 0.000 0.241 95 N C 0.496 175.946 175.510 -0.100 0.000 1.279 95 N CA -0.152 52.827 53.050 -0.118 0.000 0.896 95 N CB 1.048 39.431 38.487 -0.173 0.000 1.118 95 N HN 0.499 nan 8.380 nan 0.000 0.438 96 I N -3.063 117.457 120.570 -0.084 0.000 2.662 96 I HA 0.234 4.214 4.170 -0.317 0.000 0.291 96 I C 0.636 176.725 176.117 -0.046 0.000 1.046 96 I CA -0.932 60.334 61.300 -0.056 0.000 1.361 96 I CB 0.571 38.558 38.000 -0.023 0.000 1.429 96 I HN 0.586 nan 8.210 nan 0.000 0.558 97 E N 3.446 123.617 120.200 -0.048 0.000 2.502 97 E HA 0.133 4.293 4.350 -0.317 0.000 0.261 97 E C 1.137 177.777 176.600 0.067 0.000 0.974 97 E CA 1.067 57.449 56.400 -0.031 0.000 0.936 97 E CB 0.256 29.929 29.700 -0.045 0.000 0.926 97 E HN 1.033 nan 8.360 nan 0.000 0.459 98 G N 3.266 112.093 108.800 0.045 0.000 2.225 98 G HA2 -0.366 3.404 3.960 -0.317 0.000 0.254 98 G HA3 -0.366 3.404 3.960 -0.317 0.000 0.254 98 G C 0.273 175.216 174.900 0.073 0.000 0.988 98 G CA 0.491 45.683 45.100 0.154 0.000 0.625 98 G HN 0.652 nan 8.290 nan 0.000 0.527 99 Q N 0.952 120.636 119.800 -0.193 0.000 2.364 99 Q HA 0.574 4.724 4.340 -0.317 0.000 0.267 99 Q C 0.627 176.345 176.000 -0.471 0.000 0.999 99 Q CA 0.190 55.621 55.803 -0.621 0.000 0.886 99 Q CB 0.711 29.169 28.738 -0.466 0.000 1.243 99 Q HN 0.961 nan 8.270 nan 0.000 0.415 100 A N 5.128 127.608 122.820 -0.567 0.000 2.409 100 A HA 0.427 4.557 4.320 -0.317 0.000 0.262 100 A C 0.062 177.334 177.584 -0.520 0.000 1.113 100 A CA -0.438 51.158 52.037 -0.736 0.000 0.790 100 A CB -0.142 18.400 19.000 -0.763 0.000 1.046 100 A HN 0.757 nan 8.150 nan 0.000 0.496 101 I N -0.377 119.904 120.570 -0.481 0.000 3.237 101 I HA 0.669 4.649 4.170 -0.317 0.000 0.308 101 I C 0.244 176.225 176.117 -0.226 0.000 1.093 101 I CA -1.334 59.763 61.300 -0.339 0.000 1.001 101 I CB 1.505 39.304 38.000 -0.335 0.000 1.245 101 I HN 0.647 nan 8.210 nan 0.000 0.485 102 R N 1.663 122.069 120.500 -0.157 0.000 2.298 102 R HA 0.281 4.431 4.340 -0.317 0.000 0.310 102 R C -2.044 174.232 176.300 -0.040 0.000 1.068 102 R CA -0.118 55.921 56.100 -0.102 0.000 0.957 102 R CB 0.448 30.687 30.300 -0.101 0.000 1.003 102 R HN 0.756 nan 8.270 nan 0.000 0.454 103 Y N 3.179 123.336 120.300 -0.240 0.000 2.278 103 Y HA 0.190 4.547 4.550 -0.320 0.000 0.328 103 Y C -1.465 174.281 175.900 -0.257 0.000 1.166 103 Y CA -0.476 57.434 58.100 -0.316 0.000 1.211 103 Y CB 1.407 39.524 38.460 -0.573 0.000 1.167 103 Y HN 0.612 nan 8.280 nan 0.000 0.434 104 Q N 4.273 123.859 119.800 -0.357 0.000 2.337 104 Q HA 0.398 4.548 4.340 -0.317 0.000 0.266 104 Q C -0.498 175.301 176.000 -0.335 0.000 1.023 104 Q CA -1.075 54.570 55.803 -0.263 0.000 0.829 104 Q CB 1.463 30.100 28.738 -0.169 0.000 1.306 104 Q HN 0.667 nan 8.270 nan 0.000 0.449 105 N N 3.114 121.627 118.700 -0.311 0.000 2.669 105 N HA -0.223 4.327 4.740 -0.317 0.000 0.266 105 N C -1.059 174.227 175.510 -0.372 0.000 1.024 105 N CA 1.279 54.154 53.050 -0.291 0.000 0.766 105 N CB -1.099 37.331 38.487 -0.094 0.000 0.898 105 N HN 0.750 nan 8.380 nan 0.000 0.548 106 R N -1.902 118.152 120.500 -0.743 0.000 2.728 106 R HA 0.433 4.583 4.340 -0.317 0.000 0.274 106 R C -1.305 174.659 176.300 -0.561 0.000 1.032 106 R CA -0.788 55.024 56.100 -0.480 0.000 0.866 106 R CB 0.414 30.477 30.300 -0.395 0.000 1.263 106 R HN -0.153 nan 8.270 nan 0.000 0.475 107 F N 0.830 120.718 119.950 -0.104 0.000 2.410 107 F HA 0.456 4.828 4.527 -0.258 0.000 0.334 107 F C 0.347 176.025 175.800 -0.204 0.000 1.134 107 F CA -0.496 57.409 58.000 -0.158 0.000 1.227 107 F CB 1.029 39.881 39.000 -0.247 0.000 1.194 107 F HN 0.368 nan 8.300 nan 0.000 0.571 108 L N 3.626 124.806 121.223 -0.071 0.000 2.376 108 L HA 0.469 4.619 4.340 -0.317 0.000 0.275 108 L C -1.859 174.851 176.870 -0.267 0.000 0.987 108 L CA -0.725 54.028 54.840 -0.146 0.000 0.828 108 L CB 0.771 42.658 42.059 -0.286 0.000 1.249 108 L HN 0.380 nan 8.230 nan 0.000 0.409 109 Y N 6.020 126.373 120.300 0.088 0.000 2.369 109 Y HA 0.595 4.959 4.550 -0.310 0.000 0.337 109 Y C -0.529 175.338 175.900 -0.056 0.000 0.961 109 Y CA -0.684 57.447 58.100 0.053 0.000 1.186 109 Y CB 1.552 40.040 38.460 0.048 0.000 1.139 109 Y HN 0.464 nan 8.280 nan 0.000 0.494 110 L N 6.002 127.245 121.223 0.034 0.000 2.366 110 L HA 0.455 4.605 4.340 -0.317 0.000 0.266 110 L C -0.866 175.856 176.870 -0.246 0.000 1.010 110 L CA -0.637 54.037 54.840 -0.277 0.000 0.879 110 L CB -0.452 41.499 42.059 -0.180 0.000 1.228 110 L HN 0.628 nan 8.230 nan 0.000 0.439 111 H N 3.925 123.064 119.070 0.114 0.000 2.458 111 H HA -0.229 4.139 4.556 -0.313 0.000 0.298 111 H C 0.760 176.128 175.328 0.066 0.000 0.859 111 H CA 0.962 57.059 56.048 0.080 0.000 0.974 111 H CB -1.029 28.775 29.762 0.069 0.000 1.584 111 H HN 0.873 nan 8.280 nan 0.000 0.307 112 D N -1.366 119.117 120.400 0.139 0.000 2.229 112 D HA -0.195 4.255 4.640 -0.317 0.000 0.162 112 D C 0.080 176.403 176.300 0.038 0.000 1.436 112 D CA 1.942 55.989 54.000 0.078 0.000 1.324 112 D CB -0.585 40.253 40.800 0.063 0.000 1.258 112 D HN 0.619 nan 8.370 nan 0.000 0.477 113 N N 0.599 119.308 118.700 0.015 0.000 2.498 113 N HA 0.498 5.048 4.740 -0.317 0.000 0.287 113 N C -0.251 175.183 175.510 -0.126 0.000 1.097 113 N CA 0.005 52.980 53.050 -0.125 0.000 0.973 113 N CB 1.087 39.447 38.487 -0.212 0.000 1.153 113 N HN 0.260 nan 8.380 nan 0.000 0.472 114 I N 2.198 122.633 120.570 -0.224 0.000 2.433 114 I HA 0.353 4.333 4.170 -0.317 0.000 0.292 114 I C -0.870 175.121 176.117 -0.210 0.000 1.001 114 I CA -0.700 60.553 61.300 -0.078 0.000 1.119 114 I CB 0.870 38.956 38.000 0.144 0.000 1.289 114 I HN 0.328 nan 8.210 nan 0.000 0.438 115 Y N 4.633 124.935 120.300 0.003 0.000 2.602 115 Y HA 0.514 4.869 4.550 -0.326 0.000 0.342 115 Y C -0.928 174.815 175.900 -0.262 0.000 1.029 115 Y CA -0.950 57.032 58.100 -0.196 0.000 1.080 115 Y CB 1.898 40.175 38.460 -0.305 0.000 1.284 115 Y HN 0.386 nan 8.280 nan 0.000 0.485 116 Y N 1.517 121.380 120.300 -0.728 0.000 2.373 116 Y HA 0.612 5.127 4.550 -0.058 0.000 0.336 116 Y C -2.082 173.402 175.900 -0.694 0.000 0.979 116 Y CA -1.720 55.913 58.100 -0.779 0.000 1.080 116 Y CB 0.828 38.606 38.460 -1.137 0.000 1.190 116 Y HN 0.493 nan 8.280 nan 0.000 0.446 117 F N 4.515 123.758 119.950 -1.178 0.000 2.415 117 F HA 0.626 4.962 4.527 -0.318 0.000 0.348 117 F C 0.972 176.270 175.800 -0.835 0.000 1.119 117 F CA -0.211 57.346 58.000 -0.738 0.000 1.069 117 F CB 1.518 40.317 39.000 -0.335 0.000 1.124 117 F HN 0.679 nan 8.300 nan 0.000 0.472 118 G N 1.575 110.201 108.800 -0.291 0.000 2.516 118 G HA2 -0.035 3.735 3.960 -0.317 0.000 0.276 118 G HA3 -0.035 3.735 3.960 -0.317 0.000 0.276 118 G C 0.760 175.605 174.900 -0.092 0.000 1.390 118 G CA -0.337 44.690 45.100 -0.122 0.000 1.050 118 G HN 0.627 nan 8.290 nan 0.000 0.519 119 N N 0.268 118.940 118.700 -0.047 0.000 2.309 119 N HA -0.136 4.414 4.740 -0.317 0.000 0.182 119 N C 1.670 177.159 175.510 -0.035 0.000 1.018 119 N CA 1.387 54.409 53.050 -0.046 0.000 0.876 119 N CB -0.100 38.370 38.487 -0.029 0.000 0.972 119 N HN 0.480 nan 8.380 nan 0.000 0.434 120 N N -0.660 118.028 118.700 -0.021 0.000 2.434 120 N HA 0.042 4.592 4.740 -0.317 0.000 0.196 120 N C -0.376 175.146 175.510 0.019 0.000 1.183 120 N CA 0.267 53.313 53.050 -0.006 0.000 0.849 120 N CB -0.187 38.297 38.487 -0.005 0.000 0.992 120 N HN -0.094 nan 8.380 nan 0.000 0.460 121 S N -1.015 114.709 115.700 0.039 0.000 3.561 121 S HA -0.144 4.136 4.470 -0.317 0.000 0.318 121 S C -0.514 174.256 174.600 0.283 0.000 1.181 121 S CA 0.718 58.995 58.200 0.128 0.000 0.916 121 S CB -0.945 62.273 63.200 0.029 0.000 0.966 121 S HN 0.522 nan 8.310 nan 0.000 0.550 122 K N 0.591 121.089 120.400 0.163 0.000 2.259 122 K HA 0.746 4.876 4.320 -0.317 0.000 0.252 122 K C 0.116 176.494 176.600 -0.370 0.000 0.936 122 K CA -0.295 56.007 56.287 0.024 0.000 0.810 122 K CB 1.696 34.190 32.500 -0.011 0.000 1.143 122 K HN 0.214 nan 8.250 nan 0.000 0.427 123 A N 1.544 123.892 122.820 -0.786 0.000 2.440 123 A HA 0.481 4.611 4.320 -0.317 0.000 0.251 123 A C 0.222 177.427 177.584 -0.632 0.000 1.089 123 A CA -0.175 51.146 52.037 -1.193 0.000 0.779 123 A CB 0.094 18.370 19.000 -1.205 0.000 1.022 123 A HN 0.760 nan 8.150 nan 0.000 0.492 124 A N 2.284 124.700 122.820 -0.673 0.000 2.407 124 A HA 0.598 4.728 4.320 -0.317 0.000 0.248 124 A C 0.714 178.030 177.584 -0.446 0.000 1.082 124 A CA 0.550 52.311 52.037 -0.460 0.000 0.785 124 A CB -0.135 18.595 19.000 -0.450 0.000 1.020 124 A HN 1.730 nan 8.150 nan 0.000 0.489 125 T N -0.931 113.475 114.554 -0.246 0.000 2.909 125 T HA 0.768 4.928 4.350 -0.317 0.000 0.299 125 T C 0.311 174.876 174.700 -0.224 0.000 1.073 125 T CA 0.230 62.186 62.100 -0.240 0.000 0.999 125 T CB 1.210 69.977 68.868 -0.170 0.000 1.098 125 T HN 2.652 nan 8.240 nan 0.000 0.477 126 G N 0.941 109.450 108.800 -0.485 0.000 2.584 126 G HA2 -0.160 3.610 3.960 -0.317 0.000 0.229 126 G HA3 -0.160 3.610 3.960 -0.317 0.000 0.229 126 G C -0.837 173.843 174.900 -0.368 0.000 1.320 126 G CA -0.422 44.342 45.100 -0.560 0.000 0.891 126 G HN 0.986 nan 8.290 nan 0.000 0.573 127 W N 0.452 121.788 121.300 0.059 0.000 2.266 127 W HA 0.498 4.951 4.660 -0.346 0.000 0.317 127 W C 0.815 177.389 176.519 0.093 0.000 1.310 127 W CA 0.178 57.611 57.345 0.148 0.000 1.207 127 W CB 1.180 30.735 29.460 0.157 0.000 1.199 127 W HN 0.830 nan 8.180 nan 0.000 0.544 128 V N 0.117 120.269 119.914 0.397 0.000 3.114 128 V HA 0.722 4.652 4.120 -0.317 0.000 0.308 128 V C -0.558 175.684 176.094 0.247 0.000 1.168 128 V CA -1.070 61.371 62.300 0.235 0.000 1.015 128 V CB 1.843 33.741 31.823 0.124 0.000 1.050 128 V HN 0.325 nan 8.190 nan 0.000 0.433 129 T N 3.786 118.417 114.554 0.129 0.000 2.779 129 T HA 0.768 4.928 4.350 -0.317 0.000 0.280 129 T C -0.468 174.253 174.700 0.035 0.000 0.987 129 T CA -0.014 62.164 62.100 0.130 0.000 0.966 129 T CB 0.765 69.678 68.868 0.074 0.000 0.933 129 T HN 0.651 nan 8.240 nan 0.000 0.442 130 I N 2.577 123.211 120.570 0.107 0.000 2.447 130 I HA 0.277 4.257 4.170 -0.317 0.000 0.287 130 I C -0.408 175.789 176.117 0.132 0.000 1.023 130 I CA -0.782 60.483 61.300 -0.058 0.000 1.083 130 I CB 1.740 39.521 38.000 -0.365 0.000 1.245 130 I HN 0.558 nan 8.210 nan 0.000 0.434 131 D N 5.366 125.807 120.400 0.068 0.000 2.701 131 D HA -0.200 4.250 4.640 -0.317 0.000 0.235 131 D C 1.174 177.538 176.300 0.107 0.000 1.155 131 D CA 1.670 55.731 54.000 0.102 0.000 0.649 131 D CB -0.810 40.079 40.800 0.149 0.000 1.050 131 D HN 1.181 nan 8.370 nan 0.000 0.425 132 G N -0.430 108.421 108.800 0.085 0.000 2.184 132 G HA2 -0.375 3.394 3.960 -0.317 0.000 0.264 132 G HA3 -0.375 3.394 3.960 -0.317 0.000 0.264 132 G C 0.326 175.271 174.900 0.075 0.000 0.975 132 G CA 0.610 45.751 45.100 0.067 0.000 0.642 132 G HN 0.537 nan 8.290 nan 0.000 0.536 133 R N -0.375 120.205 120.500 0.133 0.000 2.562 133 R HA 0.578 4.728 4.340 -0.317 0.000 0.298 133 R C 0.189 176.562 176.300 0.121 0.000 0.961 133 R CA -0.962 55.182 56.100 0.074 0.000 0.881 133 R CB 1.495 31.801 30.300 0.010 0.000 1.159 133 R HN 0.221 nan 8.270 nan 0.000 0.450 134 R N 2.692 123.206 120.500 0.024 0.000 2.234 134 R HA 0.197 4.347 4.340 -0.317 0.000 0.324 134 R C -1.169 175.202 176.300 0.119 0.000 1.054 134 R CA 0.027 56.204 56.100 0.128 0.000 0.912 134 R CB 0.413 30.739 30.300 0.042 0.000 1.030 134 R HN 0.492 nan 8.270 nan 0.000 0.455 135 Y N 3.043 123.483 120.300 0.233 0.000 2.549 135 Y HA 0.347 4.719 4.550 -0.297 0.000 0.339 135 Y C -0.959 174.987 175.900 0.077 0.000 1.053 135 Y CA -0.804 57.356 58.100 0.101 0.000 1.105 135 Y CB 1.573 40.011 38.460 -0.038 0.000 1.258 135 Y HN 0.487 nan 8.280 nan 0.000 0.478 136 Y N 2.137 122.238 120.300 -0.332 0.000 2.326 136 Y HA 0.571 4.932 4.550 -0.314 0.000 0.329 136 Y C -1.989 173.357 175.900 -0.923 0.000 0.973 136 Y CA -1.667 55.990 58.100 -0.738 0.000 1.162 136 Y CB 0.629 38.289 38.460 -1.333 0.000 1.147 136 Y HN 0.467 nan 8.280 nan 0.000 0.456 137 F N 4.330 123.738 119.950 -0.902 0.000 2.427 137 F HA 0.345 4.666 4.527 -0.345 0.000 0.346 137 F C 0.297 175.536 175.800 -0.935 0.000 1.120 137 F CA -1.002 56.563 58.000 -0.726 0.000 1.033 137 F CB 1.109 39.801 39.000 -0.514 0.000 1.126 137 F HN 0.355 nan 8.300 nan 0.000 0.462 138 E N 4.619 124.496 120.200 -0.539 0.000 2.585 138 E HA -0.045 4.115 4.350 -0.317 0.000 0.252 138 E C -1.725 174.669 176.600 -0.344 0.000 0.981 138 E CA -0.884 55.273 56.400 -0.406 0.000 0.943 138 E CB 0.517 30.062 29.700 -0.259 0.000 0.923 138 E HN 0.370 nan 8.360 nan 0.000 0.486 139 P HA -0.140 nan 4.420 nan 0.000 0.218 139 P C 0.607 177.926 177.300 0.031 0.000 1.148 139 P CA 1.334 64.363 63.100 -0.118 0.000 0.822 139 P CB 0.249 31.916 31.700 -0.054 0.000 0.784 140 N N -1.929 116.782 118.700 0.019 0.000 2.457 140 N HA -0.037 4.513 4.740 -0.317 0.000 0.180 140 N C 1.012 176.634 175.510 0.187 0.000 1.050 140 N CA 1.418 54.546 53.050 0.130 0.000 0.906 140 N CB -0.018 38.510 38.487 0.067 0.000 0.968 140 N HN 0.288 nan 8.380 nan 0.000 0.445 141 T N -4.743 109.761 114.554 -0.084 0.000 3.046 141 T HA 0.499 4.659 4.350 -0.317 0.000 0.270 141 T C 0.916 175.231 174.700 -0.641 0.000 0.920 141 T CA 0.351 62.335 62.100 -0.194 0.000 0.874 141 T CB 0.681 69.484 68.868 -0.109 0.000 1.214 141 T HN 0.064 nan 8.240 nan 0.000 0.536 142 A N 1.030 123.368 122.820 -0.804 0.000 3.172 142 A HA -0.123 4.007 4.320 -0.317 0.000 0.263 142 A C 0.260 177.617 177.584 -0.378 0.000 1.215 142 A CA 0.984 52.578 52.037 -0.739 0.000 1.065 142 A CB -2.678 15.658 19.000 -1.108 0.000 1.148 142 A HN 0.724 nan 8.150 nan 0.000 0.904 143 I N 0.924 121.250 120.570 -0.406 0.000 2.441 143 I HA 0.424 4.404 4.170 -0.317 0.000 0.287 143 I C 1.432 177.364 176.117 -0.308 0.000 1.049 143 I CA 0.275 61.272 61.300 -0.505 0.000 1.381 143 I CB 1.143 38.875 38.000 -0.446 0.000 1.409 143 I HN 0.430 nan 8.210 nan 0.000 0.523 144 G N 4.861 113.514 108.800 -0.244 0.000 2.265 144 G HA2 0.289 4.059 3.960 -0.317 0.000 0.240 144 G HA3 0.289 4.059 3.960 -0.317 0.000 0.240 144 G C 0.296 174.932 174.900 -0.440 0.000 1.270 144 G CA -0.373 44.429 45.100 -0.496 0.000 0.901 144 G HN 0.846 nan 8.290 nan 0.000 0.507 145 A N 3.017 125.480 122.820 -0.595 0.000 2.425 145 A HA 0.499 4.628 4.320 -0.317 0.000 0.242 145 A C 0.531 177.911 177.584 -0.340 0.000 1.077 145 A CA -0.226 51.463 52.037 -0.579 0.000 0.781 145 A CB 0.351 18.671 19.000 -1.134 0.000 1.020 145 A HN 0.710 nan 8.150 nan 0.000 0.494 146 N N -0.384 118.183 118.700 -0.221 0.000 2.287 146 N HA 0.590 5.140 4.740 -0.317 0.000 0.289 146 N C 0.005 175.433 175.510 -0.136 0.000 1.066 146 N CA 0.791 53.776 53.050 -0.108 0.000 0.841 146 N CB 2.109 40.537 38.487 -0.099 0.000 1.599 146 N HN 1.559 nan 8.380 nan 0.000 0.476 147 G N 0.745 109.409 108.800 -0.227 0.000 2.760 147 G HA2 -0.272 3.498 3.960 -0.317 0.000 0.246 147 G HA3 -0.272 3.498 3.960 -0.317 0.000 0.246 147 G C -0.860 173.660 174.900 -0.635 0.000 1.359 147 G CA -0.713 44.077 45.100 -0.515 0.000 0.861 147 G HN 0.546 nan 8.290 nan 0.000 0.541 148 Y N 1.683 121.492 120.300 -0.819 0.000 2.511 148 Y HA 0.524 4.886 4.550 -0.313 0.000 0.332 148 Y C 0.885 176.714 175.900 -0.119 0.000 1.177 148 Y CA 0.926 58.757 58.100 -0.447 0.000 1.422 148 Y CB 0.468 38.811 38.460 -0.195 0.000 1.271 148 Y HN 0.566 nan 8.280 nan 0.000 0.550 149 K N 6.700 126.872 120.400 -0.380 0.000 2.527 149 K HA 0.477 4.607 4.320 -0.317 0.000 0.260 149 K C -1.655 174.800 176.600 -0.242 0.000 0.937 149 K CA -0.828 55.357 56.287 -0.170 0.000 0.826 149 K CB 2.207 34.722 32.500 0.024 0.000 1.359 149 K HN 0.587 nan 8.250 nan 0.000 0.434 150 I N 3.913 124.419 120.570 -0.107 0.000 2.355 150 I HA 0.400 4.380 4.170 -0.317 0.000 0.288 150 I C -0.583 175.545 176.117 0.018 0.000 0.999 150 I CA -0.673 60.600 61.300 -0.045 0.000 1.163 150 I CB 0.999 39.003 38.000 0.006 0.000 1.316 150 I HN 0.355 nan 8.210 nan 0.000 0.454 151 I N 5.672 126.309 120.570 0.112 0.000 2.439 151 I HA 0.249 4.229 4.170 -0.317 0.000 0.285 151 I C -0.604 175.627 176.117 0.191 0.000 1.021 151 I CA -0.570 60.786 61.300 0.093 0.000 1.091 151 I CB 1.464 39.440 38.000 -0.040 0.000 1.242 151 I HN 0.556 nan 8.210 nan 0.000 0.439 152 D N 5.926 126.405 120.400 0.132 0.000 2.697 152 D HA -0.222 4.228 4.640 -0.317 0.000 0.235 152 D C 0.231 176.591 176.300 0.101 0.000 1.167 152 D CA 0.811 54.888 54.000 0.128 0.000 0.656 152 D CB -0.818 40.087 40.800 0.174 0.000 1.025 152 D HN 0.856 nan 8.370 nan 0.000 0.419 153 N N -1.668 117.073 118.700 0.068 0.000 2.800 153 N HA -0.226 4.324 4.740 -0.317 0.000 0.250 153 N C -0.262 175.250 175.510 0.002 0.000 1.078 153 N CA 1.262 54.332 53.050 0.033 0.000 0.804 153 N CB -0.705 37.798 38.487 0.026 0.000 1.135 153 N HN 0.541 nan 8.380 nan 0.000 0.565 154 K N 0.771 121.180 120.400 0.016 0.000 2.378 154 K HA 0.380 4.510 4.320 -0.317 0.000 0.252 154 K C -0.578 175.872 176.600 -0.249 0.000 0.931 154 K CA -0.712 55.500 56.287 -0.126 0.000 0.794 154 K CB 1.277 33.740 32.500 -0.062 0.000 1.181 154 K HN -0.000 nan 8.250 nan 0.000 0.425 155 N N 2.410 120.851 118.700 -0.432 0.000 2.456 155 N HA 0.468 5.018 4.740 -0.317 0.000 0.288 155 N C -0.960 174.200 175.510 -0.583 0.000 1.059 155 N CA -0.093 52.711 53.050 -0.409 0.000 0.946 155 N CB 0.612 38.975 38.487 -0.207 0.000 1.150 155 N HN 0.303 nan 8.380 nan 0.000 0.479 156 F N 0.277 120.158 119.950 -0.115 0.000 2.629 156 F HA 0.367 4.712 4.527 -0.303 0.000 0.316 156 F C -0.808 174.685 175.800 -0.511 0.000 1.081 156 F CA -0.932 56.942 58.000 -0.210 0.000 0.954 156 F CB 1.491 40.159 39.000 -0.555 0.000 1.337 156 F HN 0.247 nan 8.300 nan 0.000 0.474 157 Y N 2.036 121.921 120.300 -0.692 0.000 2.363 157 Y HA 0.572 4.931 4.550 -0.318 0.000 0.325 157 Y C -1.509 174.059 175.900 -0.555 0.000 0.984 157 Y CA -1.415 56.277 58.100 -0.680 0.000 1.248 157 Y CB 0.582 38.369 38.460 -1.122 0.000 1.116 157 Y HN 0.392 nan 8.280 nan 0.000 0.470 158 F N 4.533 124.304 119.950 -0.298 0.000 2.399 158 F HA 0.637 4.970 4.527 -0.323 0.000 0.328 158 F C 0.197 175.902 175.800 -0.159 0.000 1.084 158 F CA -0.596 57.286 58.000 -0.197 0.000 1.053 158 F CB 1.364 40.225 39.000 -0.232 0.000 1.209 158 F HN 0.296 nan 8.300 nan 0.000 0.502 159 R N 2.203 122.761 120.500 0.097 0.000 2.510 159 R HA 0.251 4.401 4.340 -0.317 0.000 0.294 159 R C -0.915 175.395 176.300 0.016 0.000 1.056 159 R CA -0.516 55.596 56.100 0.021 0.000 0.918 159 R CB 0.491 30.779 30.300 -0.021 0.000 1.187 159 R HN 0.809 nan 8.270 nan 0.000 0.437 160 N N 3.017 121.713 118.700 -0.007 0.000 2.727 160 N HA -0.215 4.335 4.740 -0.317 0.000 0.249 160 N C 0.595 176.102 175.510 -0.005 0.000 1.048 160 N CA 1.697 54.745 53.050 -0.003 0.000 0.714 160 N CB -0.979 37.528 38.487 0.034 0.000 0.959 160 N HN 1.123 nan 8.380 nan 0.000 0.544 161 G N -1.633 107.106 108.800 -0.102 0.000 2.205 161 G HA2 -0.329 3.441 3.960 -0.317 0.000 0.261 161 G HA3 -0.329 3.441 3.960 -0.317 0.000 0.261 161 G C -0.004 174.909 174.900 0.022 0.000 0.980 161 G CA 0.608 45.579 45.100 -0.215 0.000 0.632 161 G HN 0.424 nan 8.290 nan 0.000 0.533 162 L N 1.395 122.652 121.223 0.056 0.000 2.296 162 L HA 0.466 4.616 4.340 -0.317 0.000 0.286 162 L C -2.206 174.660 176.870 -0.006 0.000 1.023 162 L CA -2.366 52.443 54.840 -0.052 0.000 0.812 162 L CB 1.968 43.891 42.059 -0.227 0.000 1.223 162 L HN -0.170 nan 8.230 nan 0.000 0.421 163 P HA 0.017 nan 4.420 nan 0.000 0.268 163 P C -1.024 176.188 177.300 -0.148 0.000 1.204 163 P CA -0.137 62.731 63.100 -0.386 0.000 0.768 163 P CB 0.472 32.033 31.700 -0.231 0.000 0.842 164 Q N 2.442 122.167 119.800 -0.126 0.000 2.230 164 Q HA 0.441 4.591 4.340 -0.317 0.000 0.253 164 Q C -0.025 176.124 176.000 0.247 0.000 0.919 164 Q CA -0.468 55.350 55.803 0.025 0.000 0.908 164 Q CB 1.504 30.149 28.738 -0.155 0.000 1.245 164 Q HN 0.445 nan 8.270 nan 0.000 0.437 165 I N 0.936 121.672 120.570 0.277 0.000 2.336 165 I HA 0.710 4.690 4.170 -0.317 0.000 0.292 165 I C 0.637 176.870 176.117 0.192 0.000 0.991 165 I CA -0.208 61.230 61.300 0.230 0.000 1.227 165 I CB 1.543 39.609 38.000 0.110 0.000 1.366 165 I HN 0.740 nan 8.210 nan 0.000 0.466 166 G N 4.261 113.053 108.800 -0.013 0.000 2.350 166 G HA2 0.187 3.957 3.960 -0.317 0.000 0.276 166 G HA3 0.187 3.957 3.960 -0.317 0.000 0.276 166 G C -1.782 172.753 174.900 -0.608 0.000 1.313 166 G CA -0.765 44.059 45.100 -0.460 0.000 0.903 166 G HN 0.297 nan 8.290 nan 0.000 0.490 167 V N 1.178 120.588 119.914 -0.839 0.000 2.313 167 V HA 0.697 4.627 4.120 -0.317 0.000 0.278 167 V C -0.955 174.915 176.094 -0.372 0.000 1.017 167 V CA -0.329 61.695 62.300 -0.461 0.000 0.823 167 V CB 0.245 31.663 31.823 -0.674 0.000 1.010 167 V HN 0.520 nan 8.190 nan 0.000 0.443 168 F N 2.398 122.552 119.950 0.341 0.000 2.546 168 F HA 0.530 4.867 4.527 -0.317 0.000 0.320 168 F C 0.254 176.040 175.800 -0.023 0.000 1.076 168 F CA -1.409 56.628 58.000 0.062 0.000 0.928 168 F CB 1.844 40.579 39.000 -0.441 0.000 1.189 168 F HN 0.222 nan 8.300 nan 0.000 0.465 169 K N 1.528 121.755 120.400 -0.289 0.000 2.310 169 K HA 0.521 4.651 4.320 -0.317 0.000 0.290 169 K C 0.184 176.690 176.600 -0.157 0.000 1.077 169 K CA -0.090 55.784 56.287 -0.690 0.000 0.922 169 K CB 0.142 31.959 32.500 -1.138 0.000 1.057 169 K HN 0.902 nan 8.250 nan 0.000 0.479 170 G N 3.120 111.871 108.800 -0.081 0.000 2.557 170 G HA2 0.236 4.006 3.960 -0.317 0.000 0.302 170 G HA3 0.236 4.006 3.960 -0.317 0.000 0.302 170 G C -1.654 173.025 174.900 -0.369 0.000 1.311 170 G CA -1.115 43.849 45.100 -0.226 0.000 1.030 170 G HN 0.515 nan 8.290 nan 0.000 0.509 171 P HA -0.049 nan 4.420 nan 0.000 0.228 171 P C 0.310 177.479 177.300 -0.218 0.000 1.151 171 P CA 0.816 63.735 63.100 -0.302 0.000 0.770 171 P CB 0.335 31.869 31.700 -0.275 0.000 0.786 172 N N -0.419 118.134 118.700 -0.245 0.000 2.235 172 N HA 0.264 4.814 4.740 -0.317 0.000 0.231 172 N C 0.972 176.437 175.510 -0.075 0.000 1.177 172 N CA 0.669 53.649 53.050 -0.116 0.000 0.874 172 N CB 1.362 39.809 38.487 -0.068 0.000 1.097 172 N HN 0.191 nan 8.380 nan 0.000 0.518 173 G N 0.653 109.389 108.800 -0.107 0.000 2.462 173 G HA2 -0.126 3.644 3.960 -0.317 0.000 0.685 173 G HA3 -0.126 3.644 3.960 -0.317 0.000 0.685 173 G C -1.326 173.547 174.900 -0.046 0.000 1.295 173 G CA -1.103 43.967 45.100 -0.049 0.000 0.941 173 G HN 0.028 nan 8.290 nan 0.000 0.554 174 F N 1.817 121.740 119.950 -0.046 0.000 2.506 174 F HA 0.458 4.795 4.527 -0.317 0.000 0.371 174 F C 1.266 177.061 175.800 -0.008 0.000 1.078 174 F CA 0.435 58.421 58.000 -0.025 0.000 1.195 174 F CB 0.924 39.838 39.000 -0.144 0.000 1.099 174 F HN 0.429 nan 8.300 nan 0.000 0.548 175 E N 1.596 121.906 120.200 0.183 0.000 2.263 175 E HA 0.191 4.351 4.350 -0.317 0.000 0.264 175 E C -1.541 174.971 176.600 -0.146 0.000 0.923 175 E CA -1.110 55.266 56.400 -0.041 0.000 0.802 175 E CB 1.878 31.343 29.700 -0.392 0.000 1.228 175 E HN 0.422 nan 8.360 nan 0.000 0.417 176 Y N 2.071 122.109 120.300 -0.437 0.000 2.518 176 Y HA 0.261 4.622 4.550 -0.315 0.000 0.344 176 Y C -1.353 174.195 175.900 -0.588 0.000 0.982 176 Y CA -1.692 56.086 58.100 -0.537 0.000 1.234 176 Y CB -0.357 37.578 38.460 -0.876 0.000 1.114 176 Y HN 0.373 nan 8.280 nan 0.000 0.515 177 F N 5.372 125.263 119.950 -0.098 0.000 2.462 177 F HA 0.516 4.853 4.527 -0.317 0.000 0.354 177 F C 0.828 176.415 175.800 -0.356 0.000 1.192 177 F CA -0.329 57.565 58.000 -0.178 0.000 1.173 177 F CB -0.089 38.951 39.000 0.067 0.000 1.402 177 F HN 0.602 nan 8.300 nan 0.000 0.595 178 A N 4.881 127.335 122.820 -0.611 0.000 2.304 178 A HA 0.646 4.776 4.320 -0.317 0.000 0.271 178 A C -2.420 174.974 177.584 -0.317 0.000 1.091 178 A CA -1.697 49.866 52.037 -0.790 0.000 0.812 178 A CB 0.197 18.491 19.000 -1.178 0.000 1.056 178 A HN 0.357 nan 8.150 nan 0.000 0.489 179 P HA 0.287 nan 4.420 nan 0.000 0.272 179 P C -0.183 177.052 177.300 -0.109 0.000 1.230 179 P CA 0.185 63.229 63.100 -0.094 0.000 0.788 179 P CB 0.529 32.205 31.700 -0.041 0.000 0.949 180 A N 2.388 125.166 122.820 -0.070 0.000 2.555 180 A HA -0.000 4.130 4.320 -0.317 0.000 0.233 180 A C 0.641 178.185 177.584 -0.068 0.000 1.060 180 A CA 0.553 52.549 52.037 -0.069 0.000 0.759 180 A CB -1.415 17.554 19.000 -0.051 0.000 0.995 180 A HN 0.823 nan 8.150 nan 0.000 0.506 181 N N 0.023 118.680 118.700 -0.072 0.000 2.741 181 N HA -0.187 4.363 4.740 -0.317 0.000 0.251 181 N C 0.696 176.171 175.510 -0.058 0.000 1.112 181 N CA 0.981 53.995 53.050 -0.059 0.000 0.750 181 N CB -1.497 36.966 38.487 -0.041 0.000 1.119 181 N HN 0.688 nan 8.380 nan 0.000 0.561 182 T N -0.634 113.868 114.554 -0.086 0.000 2.896 182 T HA -0.093 4.067 4.350 -0.317 0.000 0.263 182 T C 0.460 175.127 174.700 -0.054 0.000 1.050 182 T CA 1.070 63.127 62.100 -0.072 0.000 1.140 182 T CB 0.137 68.916 68.868 -0.149 0.000 0.877 182 T HN 0.353 nan 8.240 nan 0.000 0.457 183 D N 0.038 120.388 120.400 -0.085 0.000 2.575 183 D HA 0.484 4.934 4.640 -0.317 0.000 0.250 183 D C 0.363 176.620 176.300 -0.072 0.000 1.279 183 D CA 0.374 54.332 54.000 -0.070 0.000 0.925 183 D CB 1.370 42.119 40.800 -0.086 0.000 1.261 183 D HN 0.198 nan 8.370 nan 0.000 0.567 184 A N 4.477 127.264 122.820 -0.055 0.000 5.479 184 A HA -0.306 3.824 4.320 -0.317 0.000 0.301 184 A C 0.336 177.888 177.584 -0.054 0.000 1.961 184 A CA 1.240 53.247 52.037 -0.051 0.000 0.716 184 A CB -1.384 17.583 19.000 -0.055 0.000 1.266 184 A HN 0.798 nan 8.150 nan 0.000 0.372 185 N N 1.916 120.582 118.700 -0.057 0.000 2.535 185 N HA 0.162 4.712 4.740 -0.317 0.000 0.294 185 N C -0.176 175.292 175.510 -0.070 0.000 1.408 185 N CA 0.337 53.352 53.050 -0.058 0.000 0.927 185 N CB -0.771 37.687 38.487 -0.050 0.000 1.276 185 N HN 0.958 nan 8.380 nan 0.000 0.505 186 N N 1.089 119.739 118.700 -0.084 0.000 2.374 186 N HA -0.019 4.531 4.740 -0.317 0.000 0.241 186 N C 0.414 175.874 175.510 -0.082 0.000 1.262 186 N CA -0.140 52.852 53.050 -0.096 0.000 0.880 186 N CB 1.308 39.711 38.487 -0.139 0.000 1.105 186 N HN 0.414 nan 8.380 nan 0.000 0.438 187 I N -2.547 117.987 120.570 -0.061 0.000 2.934 187 I HA 0.313 4.293 4.170 -0.317 0.000 0.315 187 I C -0.231 175.874 176.117 -0.020 0.000 0.997 187 I CA -0.996 60.270 61.300 -0.055 0.000 1.184 187 I CB 0.488 38.431 38.000 -0.096 0.000 1.400 187 I HN 0.218 nan 8.210 nan 0.000 0.549 188 D N 2.814 123.199 120.400 -0.025 0.000 2.531 188 D HA 0.216 4.666 4.640 -0.317 0.000 0.239 188 D C 1.146 177.489 176.300 0.071 0.000 1.144 188 D CA 1.832 55.828 54.000 -0.006 0.000 0.869 188 D CB 0.905 41.696 40.800 -0.015 0.000 1.160 188 D HN 1.010 nan 8.370 nan 0.000 0.484 189 G N 2.670 111.515 108.800 0.076 0.000 2.199 189 G HA2 -0.321 3.449 3.960 -0.317 0.000 0.254 189 G HA3 -0.321 3.449 3.960 -0.317 0.000 0.254 189 G C 0.464 175.502 174.900 0.231 0.000 0.982 189 G CA 0.303 45.522 45.100 0.198 0.000 0.632 189 G HN 0.619 nan 8.290 nan 0.000 0.529 190 Q N 1.041 120.859 119.800 0.031 0.000 2.297 190 Q HA 0.581 4.731 4.340 -0.317 0.000 0.267 190 Q C 0.761 176.530 176.000 -0.384 0.000 1.006 190 Q CA 0.202 55.775 55.803 -0.384 0.000 0.896 190 Q CB 0.544 29.129 28.738 -0.255 0.000 1.186 190 Q HN 0.945 nan 8.270 nan 0.000 0.392 191 A N 5.381 127.908 122.820 -0.488 0.000 2.488 191 A HA 0.352 4.482 4.320 -0.317 0.000 0.249 191 A C 0.033 177.356 177.584 -0.435 0.000 1.083 191 A CA -0.260 51.417 52.037 -0.600 0.000 0.768 191 A CB -0.202 18.396 19.000 -0.669 0.000 1.017 191 A HN 0.798 nan 8.150 nan 0.000 0.496 192 I N -0.624 119.691 120.570 -0.424 0.000 2.910 192 I HA 0.798 4.778 4.170 -0.317 0.000 0.310 192 I C 0.165 176.167 176.117 -0.192 0.000 1.043 192 I CA -1.457 59.668 61.300 -0.291 0.000 1.053 192 I CB 1.435 39.261 38.000 -0.291 0.000 1.242 192 I HN 0.581 nan 8.210 nan 0.000 0.452 193 R N 2.279 122.703 120.500 -0.127 0.000 2.489 193 R HA 0.255 4.405 4.340 -0.317 0.000 0.287 193 R C -1.896 174.383 176.300 -0.035 0.000 1.053 193 R CA 0.407 56.456 56.100 -0.086 0.000 1.036 193 R CB 0.022 30.269 30.300 -0.088 0.000 0.966 193 R HN 0.737 nan 8.270 nan 0.000 0.432 194 Y N 2.874 123.035 120.300 -0.232 0.000 2.283 194 Y HA 0.214 4.574 4.550 -0.316 0.000 0.329 194 Y C -1.492 174.267 175.900 -0.235 0.000 1.181 194 Y CA -0.375 57.541 58.100 -0.306 0.000 1.283 194 Y CB 1.103 39.213 38.460 -0.584 0.000 1.186 194 Y HN 0.674 nan 8.280 nan 0.000 0.436 195 Q N 4.096 123.716 119.800 -0.299 0.000 2.312 195 Q HA 0.396 4.546 4.340 -0.317 0.000 0.263 195 Q C -0.400 175.435 176.000 -0.275 0.000 0.995 195 Q CA -1.063 54.613 55.803 -0.211 0.000 0.853 195 Q CB 1.352 30.003 28.738 -0.145 0.000 1.300 195 Q HN 0.610 nan 8.270 nan 0.000 0.448 196 N N 2.656 121.194 118.700 -0.270 0.000 2.686 196 N HA -0.226 4.324 4.740 -0.317 0.000 0.261 196 N C -1.136 174.167 175.510 -0.344 0.000 1.001 196 N CA 1.153 54.035 53.050 -0.280 0.000 0.764 196 N CB -0.743 37.702 38.487 -0.070 0.000 0.898 196 N HN 0.603 nan 8.380 nan 0.000 0.544 197 R N -0.815 119.299 120.500 -0.644 0.000 2.692 197 R HA 0.470 4.620 4.340 -0.317 0.000 0.269 197 R C -0.785 175.293 176.300 -0.371 0.000 1.030 197 R CA -0.740 55.145 56.100 -0.357 0.000 0.882 197 R CB 0.804 30.892 30.300 -0.354 0.000 1.250 197 R HN -0.057 nan 8.270 nan 0.000 0.465 198 F N 1.110 121.112 119.950 0.086 0.000 2.371 198 F HA 0.427 4.764 4.527 -0.317 0.000 0.329 198 F C 0.009 175.915 175.800 0.177 0.000 1.107 198 F CA -0.477 57.608 58.000 0.141 0.000 1.137 198 F CB 0.991 40.088 39.000 0.161 0.000 1.214 198 F HN 0.182 nan 8.300 nan 0.000 0.536 199 L N 3.183 124.571 121.223 0.275 0.000 2.349 199 L HA 0.450 4.600 4.340 -0.317 0.000 0.278 199 L C -1.504 175.352 176.870 -0.024 0.000 0.996 199 L CA -0.503 54.392 54.840 0.092 0.000 0.825 199 L CB 0.876 42.781 42.059 -0.256 0.000 1.243 199 L HN 0.491 nan 8.230 nan 0.000 0.412 200 H N 5.441 124.589 119.070 0.130 0.000 2.581 200 H HA 0.646 5.012 4.556 -0.317 0.000 0.308 200 H C -1.082 174.280 175.328 0.057 0.000 1.040 200 H CA -0.330 55.778 56.048 0.098 0.000 1.231 200 H CB 1.511 31.318 29.762 0.074 0.000 1.396 200 H HN 0.504 nan 8.280 nan 0.000 0.467 201 L N 4.959 126.263 121.223 0.135 0.000 2.377 201 L HA 0.299 4.449 4.340 -0.317 0.000 0.270 201 L C -0.468 176.457 176.870 0.091 0.000 0.991 201 L CA -0.459 54.437 54.840 0.093 0.000 0.851 201 L CB 0.547 42.636 42.059 0.049 0.000 1.218 201 L HN 0.817 nan 8.230 nan 0.000 0.420 202 L N 6.553 127.824 121.223 0.080 0.000 3.854 202 L HA -0.285 3.865 4.340 -0.317 0.000 0.460 202 L C 1.287 178.190 176.870 0.055 0.000 1.228 202 L CA 0.942 55.819 54.840 0.062 0.000 0.760 202 L CB -1.790 40.301 42.059 0.054 0.000 1.597 202 L HN 1.081 nan 8.230 nan 0.000 0.852 203 G N -2.022 106.818 108.800 0.066 0.000 2.217 203 G HA2 -0.272 3.498 3.960 -0.317 0.000 0.246 203 G HA3 -0.272 3.498 3.960 -0.317 0.000 0.246 203 G C 0.314 175.227 174.900 0.022 0.000 0.990 203 G CA 0.282 45.411 45.100 0.049 0.000 0.627 203 G HN 0.463 nan 8.290 nan 0.000 0.522 204 N N 0.156 118.859 118.700 0.004 0.000 2.466 204 N HA 0.716 5.266 4.740 -0.317 0.000 0.294 204 N C -0.257 175.163 175.510 -0.150 0.000 1.129 204 N CA -0.120 52.865 53.050 -0.108 0.000 0.931 204 N CB 1.433 39.837 38.487 -0.139 0.000 1.193 204 N HN 0.307 nan 8.380 nan 0.000 0.500 205 I N 1.737 122.118 120.570 -0.315 0.000 2.465 205 I HA 0.382 4.362 4.170 -0.317 0.000 0.291 205 I C -1.076 174.850 176.117 -0.318 0.000 1.014 205 I CA -0.658 60.491 61.300 -0.252 0.000 1.093 205 I CB 1.151 39.075 38.000 -0.127 0.000 1.267 205 I HN 0.352 nan 8.210 nan 0.000 0.431 206 Y N 4.236 124.531 120.300 -0.008 0.000 2.605 206 Y HA 0.552 4.912 4.550 -0.316 0.000 0.343 206 Y C -1.072 174.713 175.900 -0.191 0.000 1.036 206 Y CA -0.974 57.032 58.100 -0.156 0.000 1.065 206 Y CB 1.915 40.199 38.460 -0.294 0.000 1.288 206 Y HN 0.387 nan 8.280 nan 0.000 0.481 207 Y N 1.300 121.167 120.300 -0.721 0.000 2.373 207 Y HA 0.641 5.002 4.550 -0.316 0.000 0.336 207 Y C -2.068 173.412 175.900 -0.700 0.000 0.979 207 Y CA -1.775 55.871 58.100 -0.757 0.000 1.080 207 Y CB 0.929 38.696 38.460 -1.154 0.000 1.190 207 Y HN 0.477 nan 8.280 nan 0.000 0.446 208 F N 3.975 123.300 119.950 -1.042 0.000 2.436 208 F HA 0.679 5.016 4.527 -0.317 0.000 0.340 208 F C 0.860 176.229 175.800 -0.717 0.000 1.113 208 F CA -0.430 57.192 58.000 -0.630 0.000 1.022 208 F CB 1.756 40.604 39.000 -0.254 0.000 1.128 208 F HN 0.646 nan 8.300 nan 0.000 0.466 209 G N 1.221 109.882 108.800 -0.230 0.000 2.525 209 G HA2 0.038 3.808 3.960 -0.317 0.000 0.287 209 G HA3 0.038 3.808 3.960 -0.317 0.000 0.287 209 G C 0.669 175.527 174.900 -0.069 0.000 1.350 209 G CA -0.454 44.580 45.100 -0.111 0.000 1.039 209 G HN 0.625 nan 8.290 nan 0.000 0.513 210 N N 0.327 119.004 118.700 -0.038 0.000 2.272 210 N HA -0.155 4.395 4.740 -0.317 0.000 0.185 210 N C 1.730 177.225 175.510 -0.025 0.000 1.014 210 N CA 1.543 54.572 53.050 -0.035 0.000 0.870 210 N CB -0.059 38.415 38.487 -0.021 0.000 0.975 210 N HN 0.503 nan 8.380 nan 0.000 0.433 211 N N -0.726 117.967 118.700 -0.013 0.000 2.434 211 N HA 0.028 4.578 4.740 -0.317 0.000 0.196 211 N C -0.382 175.139 175.510 0.019 0.000 1.183 211 N CA 0.360 53.409 53.050 -0.002 0.000 0.849 211 N CB -0.180 38.306 38.487 -0.002 0.000 0.992 211 N HN -0.094 nan 8.380 nan 0.000 0.460 212 S N -0.926 114.799 115.700 0.042 0.000 3.561 212 S HA -0.139 4.141 4.470 -0.317 0.000 0.318 212 S C -0.550 174.201 174.600 0.252 0.000 1.181 212 S CA 0.666 58.936 58.200 0.116 0.000 0.916 212 S CB -0.996 62.217 63.200 0.022 0.000 0.966 212 S HN 0.520 nan 8.310 nan 0.000 0.550 213 K N 0.529 121.033 120.400 0.173 0.000 2.316 213 K HA 0.745 4.875 4.320 -0.317 0.000 0.251 213 K C 0.072 176.504 176.600 -0.281 0.000 0.934 213 K CA -0.335 55.991 56.287 0.064 0.000 0.802 213 K CB 1.747 34.255 32.500 0.013 0.000 1.171 213 K HN 0.215 nan 8.250 nan 0.000 0.426 214 A N 2.069 124.480 122.820 -0.682 0.000 2.450 214 A HA 0.327 4.457 4.320 -0.317 0.000 0.255 214 A C 0.545 177.748 177.584 -0.636 0.000 1.096 214 A CA -0.544 50.794 52.037 -1.165 0.000 0.778 214 A CB -0.051 18.188 19.000 -1.269 0.000 1.031 214 A HN 0.533 nan 8.150 nan 0.000 0.494 215 V N 1.409 120.927 119.914 -0.660 0.000 3.003 215 V HA 0.800 4.730 4.120 -0.317 0.000 0.305 215 V C 0.362 176.173 176.094 -0.471 0.000 1.078 215 V CA 0.224 62.257 62.300 -0.446 0.000 1.083 215 V CB 0.921 32.529 31.823 -0.357 0.000 1.039 215 V HN 1.255 nan 8.190 nan 0.000 0.481 216 T N -0.657 113.737 114.554 -0.267 0.000 2.901 216 T HA 0.857 5.016 4.350 -0.317 0.000 0.293 216 T C 0.314 174.883 174.700 -0.218 0.000 1.084 216 T CA 0.063 62.010 62.100 -0.255 0.000 1.008 216 T CB 1.086 69.823 68.868 -0.218 0.000 1.170 216 T HN 2.686 nan 8.240 nan 0.000 0.509 217 G N 0.088 108.597 108.800 -0.485 0.000 2.741 217 G HA2 -0.138 3.632 3.960 -0.317 0.000 0.222 217 G HA3 -0.138 3.632 3.960 -0.317 0.000 0.222 217 G C -0.774 173.909 174.900 -0.361 0.000 1.364 217 G CA -0.489 44.299 45.100 -0.521 0.000 0.866 217 G HN 0.980 nan 8.290 nan 0.000 0.555 218 W N 1.012 122.369 121.300 0.094 0.000 2.210 218 W HA 0.551 5.022 4.660 -0.316 0.000 0.330 218 W C 0.755 177.338 176.519 0.108 0.000 1.334 218 W CA 0.090 57.535 57.345 0.165 0.000 1.227 218 W CB 0.719 30.276 29.460 0.162 0.000 1.178 218 W HN 0.477 nan 8.180 nan 0.000 0.560 219 Q N 2.029 122.070 119.800 0.401 0.000 2.315 219 Q HA 0.325 4.475 4.340 -0.317 0.000 0.273 219 Q C -0.915 175.261 176.000 0.292 0.000 1.053 219 Q CA -0.736 55.234 55.803 0.279 0.000 0.817 219 Q CB 2.158 31.051 28.738 0.258 0.000 1.326 219 Q HN 0.280 nan 8.270 nan 0.000 0.423 220 T N 2.967 117.626 114.554 0.174 0.000 2.743 220 T HA 0.651 4.811 4.350 -0.317 0.000 0.292 220 T C 0.200 174.961 174.700 0.101 0.000 0.972 220 T CA -0.242 61.951 62.100 0.155 0.000 0.967 220 T CB 0.147 69.067 68.868 0.088 0.000 0.926 220 T HN 0.324 nan 8.240 nan 0.000 0.459 221 I N 3.511 124.193 120.570 0.187 0.000 2.468 221 I HA 0.313 4.293 4.170 -0.317 0.000 0.285 221 I C -0.122 176.111 176.117 0.194 0.000 1.039 221 I CA -0.951 60.393 61.300 0.073 0.000 1.074 221 I CB 1.483 39.406 38.000 -0.128 0.000 1.228 221 I HN 0.507 nan 8.210 nan 0.000 0.436 222 N N 4.868 123.636 118.700 0.114 0.000 2.721 222 N HA -0.200 4.350 4.740 -0.317 0.000 0.249 222 N C 0.945 176.527 175.510 0.121 0.000 1.072 222 N CA 1.419 54.545 53.050 0.126 0.000 0.710 222 N CB -0.845 37.745 38.487 0.171 0.000 0.993 222 N HN 1.206 nan 8.380 nan 0.000 0.547 223 G N -1.529 107.330 108.800 0.099 0.000 2.179 223 G HA2 -0.321 3.449 3.960 -0.317 0.000 0.260 223 G HA3 -0.321 3.449 3.960 -0.317 0.000 0.260 223 G C -0.094 174.848 174.900 0.071 0.000 0.977 223 G CA 0.406 45.550 45.100 0.072 0.000 0.641 223 G HN 0.526 nan 8.290 nan 0.000 0.533 224 N N 0.044 118.819 118.700 0.125 0.000 2.319 224 N HA 0.654 5.204 4.740 -0.317 0.000 0.305 224 N C -0.023 175.524 175.510 0.062 0.000 1.103 224 N CA -0.549 52.526 53.050 0.042 0.000 0.815 224 N CB 1.133 39.619 38.487 -0.002 0.000 1.288 224 N HN -0.003 nan 8.380 nan 0.000 0.493 225 M N 1.941 121.504 119.600 -0.063 0.000 2.264 225 M HA 0.385 4.675 4.480 -0.317 0.000 0.352 225 M C -0.875 175.400 176.300 -0.040 0.000 1.173 225 M CA -0.331 55.020 55.300 0.086 0.000 1.075 225 M CB -0.031 32.624 32.600 0.092 0.000 1.621 225 M HN 0.425 nan 8.290 nan 0.000 0.457 226 Y N 1.245 121.667 120.300 0.204 0.000 2.545 226 Y HA 0.492 4.852 4.550 -0.316 0.000 0.348 226 Y C -1.066 174.684 175.900 -0.250 0.000 1.002 226 Y CA -0.948 57.104 58.100 -0.080 0.000 1.039 226 Y CB 1.827 40.056 38.460 -0.385 0.000 1.271 226 Y HN 0.559 nan 8.280 nan 0.000 0.467 227 Y N 2.553 122.418 120.300 -0.725 0.000 2.332 227 Y HA 0.568 4.928 4.550 -0.316 0.000 0.326 227 Y C -1.931 173.340 175.900 -1.048 0.000 0.978 227 Y CA -1.706 55.771 58.100 -1.039 0.000 1.205 227 Y CB 0.494 38.046 38.460 -1.514 0.000 1.131 227 Y HN 0.474 nan 8.280 nan 0.000 0.462 228 F N 6.334 125.728 119.950 -0.926 0.000 2.391 228 F HA 0.327 4.664 4.527 -0.317 0.000 0.359 228 F C 0.077 175.331 175.800 -0.909 0.000 1.122 228 F CA -0.945 56.598 58.000 -0.761 0.000 1.120 228 F CB 0.693 39.358 39.000 -0.559 0.000 1.142 228 F HN 0.304 nan 8.300 nan 0.000 0.483 229 M N 5.430 124.708 119.600 -0.536 0.000 2.290 229 M HA -0.010 4.280 4.480 -0.317 0.000 0.356 229 M C -1.447 174.675 176.300 -0.296 0.000 1.448 229 M CA -1.584 53.502 55.300 -0.355 0.000 0.993 229 M CB -0.022 32.459 32.600 -0.199 0.000 1.934 229 M HN 0.287 nan 8.290 nan 0.000 0.461 230 P HA -0.167 nan 4.420 nan 0.000 0.219 230 P C 0.802 178.152 177.300 0.083 0.000 1.146 230 P CA 1.319 64.376 63.100 -0.072 0.000 0.808 230 P CB 0.074 31.773 31.700 -0.001 0.000 0.779 231 D N -1.950 118.500 120.400 0.083 0.000 2.305 231 D HA -0.046 4.404 4.640 -0.317 0.000 0.206 231 D C 1.303 177.780 176.300 0.294 0.000 0.974 231 D CA 1.502 55.622 54.000 0.199 0.000 0.871 231 D CB -0.866 40.005 40.800 0.119 0.000 0.947 231 D HN 0.225 nan 8.370 nan 0.000 0.516 232 T N -4.656 109.943 114.554 0.075 0.000 2.954 232 T HA 0.547 4.707 4.350 -0.317 0.000 0.252 232 T C 1.391 175.900 174.700 -0.319 0.000 0.983 232 T CA 0.794 62.932 62.100 0.063 0.000 0.941 232 T CB 0.556 69.441 68.868 0.029 0.000 1.141 232 T HN 0.392 nan 8.240 nan 0.000 0.500 233 A N 1.088 123.545 122.820 -0.605 0.000 3.383 233 A HA -0.148 3.982 4.320 -0.317 0.000 0.264 233 A C 0.428 177.797 177.584 -0.358 0.000 1.154 233 A CA 1.116 52.738 52.037 -0.693 0.000 1.179 233 A CB -2.657 15.632 19.000 -1.185 0.000 1.133 233 A HN 0.628 nan 8.150 nan 0.000 0.933 234 M N 0.308 119.662 119.600 -0.410 0.000 2.211 234 M HA 0.489 4.779 4.480 -0.317 0.000 0.356 234 M C 0.805 176.862 176.300 -0.406 0.000 1.216 234 M CA 0.562 55.492 55.300 -0.616 0.000 1.134 234 M CB 1.123 33.407 32.600 -0.526 0.000 1.564 234 M HN 0.823 nan 8.290 nan 0.000 0.463 235 A N 2.571 125.162 122.820 -0.382 0.000 2.407 235 A HA 0.591 4.721 4.320 -0.317 0.000 0.248 235 A C 0.210 177.347 177.584 -0.745 0.000 1.082 235 A CA -0.545 51.086 52.037 -0.677 0.000 0.785 235 A CB 0.154 18.788 19.000 -0.611 0.000 1.020 235 A HN 0.912 nan 8.150 nan 0.000 0.489 236 A N 1.039 123.178 122.820 -1.134 0.000 2.440 236 A HA 0.594 4.723 4.320 -0.317 0.000 0.251 236 A C 0.464 177.330 177.584 -1.197 0.000 1.089 236 A CA 0.533 51.564 52.037 -1.676 0.000 0.779 236 A CB -0.192 17.181 19.000 -2.710 0.000 1.022 236 A HN 2.509 nan 8.150 nan 0.000 0.492 237 A N 1.022 123.440 122.820 -0.669 0.000 2.594 237 A HA 0.697 4.827 4.320 -0.317 0.000 0.296 237 A C 0.512 178.127 177.584 0.052 0.000 1.061 237 A CA 0.181 52.098 52.037 -0.200 0.000 0.689 237 A CB 0.283 19.185 19.000 -0.164 0.000 1.280 237 A HN 2.720 nan 8.150 nan 0.000 0.406 238 G N -0.371 108.429 108.800 0.000 0.000 2.182 238 G HA2 0.478 4.248 3.960 -0.317 0.000 0.248 238 G HA3 0.478 4.248 3.960 -0.317 0.000 0.248 238 G C 1.335 176.219 174.900 -0.026 0.000 1.042 238 G CA 1.142 46.248 45.100 0.010 0.000 0.775 238 G HN 3.003 nan 8.290 nan 0.000 0.501 239 G N -1.683 106.970 108.800 -0.245 0.000 2.344 239 G HA2 0.487 4.257 3.960 -0.317 0.000 0.282 239 G HA3 0.487 4.257 3.960 -0.317 0.000 0.282 239 G C -0.859 173.922 174.900 -0.198 0.000 1.281 239 G CA -0.539 44.432 45.100 -0.216 0.000 0.877 239 G HN 0.873 nan 8.290 nan 0.000 0.494 240 L N 0.295 121.474 121.223 -0.072 0.000 2.305 240 L HA 0.687 4.837 4.340 -0.317 0.000 0.281 240 L C -0.826 175.926 176.870 -0.197 0.000 1.085 240 L CA -0.338 54.522 54.840 0.033 0.000 0.813 240 L CB 0.783 42.861 42.059 0.030 0.000 1.157 240 L HN 0.361 nan 8.230 nan 0.000 0.436 241 F N 0.934 120.949 119.950 0.108 0.000 2.565 241 F HA 0.344 4.681 4.527 -0.317 0.000 0.313 241 F C 0.096 175.945 175.800 0.082 0.000 1.091 241 F CA -0.769 57.274 58.000 0.073 0.000 0.915 241 F CB 1.915 40.951 39.000 0.060 0.000 1.208 241 F HN 0.372 nan 8.300 nan 0.000 0.453 242 E N 4.028 124.324 120.200 0.159 0.000 2.109 242 E HA 0.570 4.729 4.350 -0.317 0.000 0.278 242 E C -1.345 175.324 176.600 0.116 0.000 0.954 242 E CA -0.269 56.180 56.400 0.082 0.000 0.779 242 E CB 0.807 30.499 29.700 -0.014 0.000 1.093 242 E HN 0.576 nan 8.360 nan 0.000 0.401 243 I N 4.451 125.127 120.570 0.177 0.000 2.439 243 I HA 0.162 4.142 4.170 -0.317 0.000 0.285 243 I C -0.567 175.662 176.117 0.186 0.000 1.021 243 I CA -0.679 60.659 61.300 0.064 0.000 1.091 243 I CB 1.644 39.542 38.000 -0.169 0.000 1.242 243 I HN 0.617 nan 8.210 nan 0.000 0.439 244 D N 5.382 125.856 120.400 0.123 0.000 2.723 244 D HA -0.189 4.261 4.640 -0.317 0.000 0.236 244 D C 1.140 177.525 176.300 0.141 0.000 1.138 244 D CA 1.511 55.599 54.000 0.147 0.000 0.676 244 D CB -0.761 40.157 40.800 0.196 0.000 1.069 244 D HN 1.183 nan 8.370 nan 0.000 0.430 245 G N -2.037 106.830 108.800 0.111 0.000 2.184 245 G HA2 -0.308 3.462 3.960 -0.317 0.000 0.264 245 G HA3 -0.308 3.462 3.960 -0.317 0.000 0.264 245 G C 0.327 175.302 174.900 0.125 0.000 0.975 245 G CA 0.445 45.605 45.100 0.100 0.000 0.642 245 G HN 0.621 nan 8.290 nan 0.000 0.536 246 V N 1.412 121.400 119.914 0.123 0.000 2.604 246 V HA 0.616 4.546 4.120 -0.317 0.000 0.305 246 V C 0.494 176.481 176.094 -0.179 0.000 1.043 246 V CA -0.936 61.402 62.300 0.064 0.000 0.888 246 V CB 1.985 33.785 31.823 -0.040 0.000 0.995 246 V HN 0.279 nan 8.190 nan 0.000 0.429 247 I N 4.847 125.147 120.570 -0.450 0.000 2.315 247 I HA 0.444 4.424 4.170 -0.317 0.000 0.291 247 I C -0.854 175.055 176.117 -0.346 0.000 1.006 247 I CA -0.222 60.789 61.300 -0.481 0.000 1.265 247 I CB 0.666 38.111 38.000 -0.924 0.000 1.387 247 I HN 0.531 nan 8.210 nan 0.000 0.475 248 Y N 5.248 125.614 120.300 0.110 0.000 2.598 248 Y HA 0.506 4.866 4.550 -0.317 0.000 0.340 248 Y C -0.517 175.445 175.900 0.104 0.000 1.038 248 Y CA -0.879 57.266 58.100 0.075 0.000 1.100 248 Y CB 1.865 40.324 38.460 -0.003 0.000 1.281 248 Y HN 0.373 nan 8.280 nan 0.000 0.488 249 F N 1.866 121.837 119.950 0.034 0.000 2.458 249 F HA 0.682 5.019 4.527 -0.316 0.000 0.336 249 F C -1.829 173.893 175.800 -0.129 0.000 1.114 249 F CA -1.347 56.692 58.000 0.064 0.000 0.987 249 F CB 0.633 39.654 39.000 0.036 0.000 1.130 249 F HN 0.256 nan 8.300 nan 0.000 0.458 250 F N 3.666 123.207 119.950 -0.682 0.000 2.507 250 F HA 0.607 4.944 4.527 -0.316 0.000 0.325 250 F C 0.742 176.189 175.800 -0.588 0.000 1.116 250 F CA -0.804 56.935 58.000 -0.434 0.000 0.930 250 F CB 1.667 40.448 39.000 -0.364 0.000 1.146 250 F HN 0.647 nan 8.300 nan 0.000 0.447 251 G N 0.719 109.520 108.800 0.001 0.000 2.653 251 G HA2 0.343 4.113 3.960 -0.317 0.000 0.265 251 G HA3 0.343 4.113 3.960 -0.317 0.000 0.265 251 G C 0.963 175.890 174.900 0.045 0.000 1.237 251 G CA -0.237 44.931 45.100 0.114 0.000 0.946 251 G HN 0.732 nan 8.290 nan 0.000 0.522 252 V N -1.648 118.310 119.914 0.074 0.000 3.078 252 V HA -0.030 3.900 4.120 -0.317 0.000 0.265 252 V C 1.607 177.726 176.094 0.042 0.000 1.122 252 V CA 1.930 64.259 62.300 0.049 0.000 1.141 252 V CB -0.615 31.244 31.823 0.059 0.000 0.735 252 V HN 0.634 nan 8.190 nan 0.000 0.498 253 D N 0.252 120.681 120.400 0.048 0.000 2.339 253 D HA 0.251 4.701 4.640 -0.317 0.000 0.217 253 D C 1.677 178.032 176.300 0.092 0.000 1.050 253 D CA 0.602 54.640 54.000 0.063 0.000 0.856 253 D CB 0.174 41.003 40.800 0.048 0.000 0.922 253 D HN 0.749 nan 8.370 nan 0.000 0.518 254 G N -0.331 108.490 108.800 0.036 0.000 2.176 254 G HA2 -0.270 3.500 3.960 -0.317 0.000 0.253 254 G HA3 -0.270 3.500 3.960 -0.317 0.000 0.253 254 G C 0.176 175.034 174.900 -0.070 0.000 0.979 254 G CA 0.194 45.304 45.100 0.016 0.000 0.641 254 G HN 0.383 nan 8.290 nan 0.000 0.530 255 V N 2.061 121.872 119.914 -0.172 0.000 2.470 255 V HA 0.296 4.225 4.120 -0.317 0.000 0.276 255 V C 1.128 177.130 176.094 -0.153 0.000 1.040 255 V CA -0.206 61.872 62.300 -0.370 0.000 1.008 255 V CB 1.538 33.202 31.823 -0.266 0.000 0.990 255 V HN 0.399 nan 8.190 nan 0.000 0.477 256 K N 4.300 124.564 120.400 -0.227 0.000 2.412 256 K HA 0.377 4.507 4.320 -0.317 0.000 0.284 256 K C 0.290 176.767 176.600 -0.205 0.000 1.046 256 K CA -0.167 55.841 56.287 -0.464 0.000 0.999 256 K CB 0.529 32.759 32.500 -0.451 0.000 0.941 256 K HN 0.840 nan 8.250 nan 0.000 0.474 257 A N 5.917 128.688 122.820 -0.082 0.000 2.287 257 A HA 0.432 4.561 4.320 -0.317 0.000 0.273 257 A C -2.291 175.298 177.584 0.009 0.000 1.091 257 A CA -1.407 50.656 52.037 0.042 0.000 0.817 257 A CB -0.057 19.073 19.000 0.218 0.000 1.069 257 A HN 0.619 nan 8.150 nan 0.000 0.492 258 P HA 0.452 nan 4.420 nan 0.000 0.270 258 P C 0.358 177.666 177.300 0.014 0.000 1.223 258 P CA 1.470 64.567 63.100 -0.004 0.000 0.785 258 P CB 0.451 32.141 31.700 -0.016 0.000 0.923 259 G N 0.365 109.175 108.800 0.016 0.000 2.663 259 G HA2 -0.095 3.675 3.960 -0.317 0.000 0.686 259 G HA3 -0.095 3.675 3.960 -0.317 0.000 0.686 259 G C -1.245 173.683 174.900 0.046 0.000 1.246 259 G CA -0.862 44.249 45.100 0.019 0.000 0.795 259 G HN 0.500 nan 8.290 nan 0.000 0.627 260 I N 1.552 122.133 120.570 0.018 0.000 2.406 260 I HA 0.599 4.579 4.170 -0.317 0.000 0.290 260 I C 0.268 176.475 176.117 0.150 0.000 0.999 260 I CA -0.587 60.716 61.300 0.006 0.000 1.124 260 I CB 1.312 39.266 38.000 -0.077 0.000 1.289 260 I HN 0.808 nan 8.210 nan 0.000 0.441 261 Y N 0.000 120.211 120.300 -0.148 0.000 2.660 261 Y HA 0.000 4.360 4.550 -0.316 0.000 0.201 261 Y CA 0.000 58.052 58.100 -0.081 0.000 1.940 261 Y CB 0.000 38.412 38.460 -0.080 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758