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 1rp0_1_A DATA FIRST_RESID 7 DATA SEQUENCE YDLNAFTFDP IKESIVSREM TRRYMTDMIT YAETDVVVVG AGSAGLSAAY DATA SEQUENCE EISKNPNVQV AIIEQSVSPG GGAWLGGQLF SAMIVRKPAH LFLDEIGVAY DATA SEQUENCE DEQDTYVVVK HAALFTSTIM SKLLARPNVK LFNAVAAEDL IVKGNRVGGV DATA SEQUENCE VTNWALVAQN HHTQSCMDPN VMEAKIVVSS CGHDGPFGAT GVKRLKSIGM DATA SEQUENCE IDHVPGMKAL DMNTAEDAIV RLTREVVPGM IVTGMEVAEI DGAPRMGPTF DATA SEQUENCE GAMMISGQKA GQLALKALGL PNAIDGTL 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.916 175.900 0.027 0.000 1.272 7 Y CA 0.000 58.075 58.100 -0.041 0.000 1.940 7 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 8 D N 1.794 122.369 120.400 0.292 0.000 2.381 8 D HA 0.370 5.011 4.640 0.001 0.000 0.235 8 D C 0.411 176.903 176.300 0.320 0.000 1.068 8 D CA -0.483 53.653 54.000 0.227 0.000 0.832 8 D CB 1.633 42.490 40.800 0.097 0.000 1.101 8 D HN 0.792 nan 8.370 nan 0.000 0.515 9 L N 3.109 124.507 121.223 0.291 0.000 2.353 9 L HA -0.078 4.263 4.340 0.001 0.000 0.220 9 L C 1.510 178.449 176.870 0.114 0.000 1.133 9 L CA 0.539 55.492 54.840 0.190 0.000 0.798 9 L CB -0.118 42.014 42.059 0.122 0.000 0.922 9 L HN 0.355 nan 8.230 nan 0.000 0.445 10 N N 0.066 118.828 118.700 0.104 0.000 2.412 10 N HA 0.106 4.847 4.740 0.001 0.000 0.184 10 N C 0.472 176.022 175.510 0.066 0.000 1.101 10 N CA 0.650 53.740 53.050 0.067 0.000 0.881 10 N CB 0.776 39.292 38.487 0.048 0.000 0.969 10 N HN 0.179 nan 8.380 nan 0.000 0.459 11 A N 0.552 123.426 122.820 0.089 0.000 3.124 11 A HA 0.322 4.643 4.320 0.001 0.000 0.295 11 A C -1.541 176.072 177.584 0.050 0.000 1.199 11 A CA -0.574 51.497 52.037 0.056 0.000 0.845 11 A CB -0.375 18.639 19.000 0.023 0.000 1.381 11 A HN 0.104 nan 8.150 nan 0.000 0.537 12 F N 1.478 121.376 119.950 -0.088 0.000 2.458 12 F HA 0.746 5.274 4.527 0.001 0.000 0.336 12 F C -0.069 175.611 175.800 -0.201 0.000 1.114 12 F CA 0.179 58.070 58.000 -0.182 0.000 0.987 12 F CB 2.002 40.838 39.000 -0.272 0.000 1.130 12 F HN 0.231 nan 8.300 nan 0.000 0.458 13 T N 6.545 120.728 114.554 -0.619 0.000 2.879 13 T HA 0.425 4.776 4.350 0.001 0.000 0.290 13 T C -0.847 173.557 174.700 -0.493 0.000 0.993 13 T CA -0.318 61.590 62.100 -0.319 0.000 0.975 13 T CB 0.595 69.348 68.868 -0.192 0.000 0.981 13 T HN 0.242 nan 8.240 nan 0.000 0.439 14 F N 1.883 121.817 119.950 -0.027 0.000 2.389 14 F HA 0.301 4.829 4.527 0.001 0.000 0.337 14 F C 1.198 176.978 175.800 -0.033 0.000 1.112 14 F CA -0.526 57.477 58.000 0.005 0.000 1.192 14 F CB 0.516 39.577 39.000 0.101 0.000 1.185 14 F HN 0.429 nan 8.300 nan 0.000 0.552 15 D N 3.095 123.595 120.400 0.166 0.000 2.400 15 D HA 0.115 4.756 4.640 0.001 0.000 0.238 15 D C -1.905 174.455 176.300 0.100 0.000 1.157 15 D CA -0.697 53.357 54.000 0.089 0.000 0.889 15 D CB 0.038 40.880 40.800 0.071 0.000 1.199 15 D HN 0.177 nan 8.370 nan 0.000 0.436 16 P HA 0.310 nan 4.420 nan 0.000 0.272 16 P C -0.593 176.726 177.300 0.031 0.000 1.240 16 P CA -0.406 62.721 63.100 0.044 0.000 0.791 16 P CB 0.828 32.544 31.700 0.028 0.000 0.978 17 I N -0.506 120.073 120.570 0.016 0.000 3.102 17 I HA 0.405 4.576 4.170 0.001 0.000 0.310 17 I C -1.083 175.032 176.117 -0.002 0.000 1.246 17 I CA -1.022 60.279 61.300 0.003 0.000 0.979 17 I CB 2.341 40.332 38.000 -0.015 0.000 1.267 17 I HN 0.168 nan 8.210 nan 0.000 0.451 18 K N 3.069 123.467 120.400 -0.004 0.000 2.292 18 K HA 0.349 4.670 4.320 0.001 0.000 0.257 18 K C 0.131 176.724 176.600 -0.012 0.000 0.940 18 K CA -0.556 55.727 56.287 -0.006 0.000 0.811 18 K CB 1.918 34.417 32.500 -0.002 0.000 1.120 18 K HN 0.502 nan 8.250 nan 0.000 0.428 19 E N 0.460 120.650 120.200 -0.016 0.000 2.070 19 E HA -0.248 4.103 4.350 0.001 0.000 0.197 19 E C 1.709 178.299 176.600 -0.016 0.000 1.004 19 E CA 2.311 58.698 56.400 -0.021 0.000 0.805 19 E CB 0.004 29.691 29.700 -0.022 0.000 0.744 19 E HN 0.681 nan 8.360 nan 0.000 0.451 20 S N 0.140 115.834 115.700 -0.010 0.000 2.400 20 S HA -0.167 4.303 4.470 0.001 0.000 0.232 20 S C 2.054 176.653 174.600 -0.002 0.000 1.025 20 S CA 1.006 59.203 58.200 -0.006 0.000 0.993 20 S CB -0.510 62.688 63.200 -0.002 0.000 0.808 20 S HN 0.219 nan 8.310 nan 0.000 0.478 21 I N 1.342 121.911 120.570 -0.002 0.000 2.226 21 I HA -0.135 4.036 4.170 0.001 0.000 0.245 21 I C 2.459 178.576 176.117 0.000 0.000 1.100 21 I CA 1.008 62.309 61.300 0.002 0.000 1.374 21 I CB -0.476 37.525 38.000 0.002 0.000 1.057 21 I HN 0.214 nan 8.210 nan 0.000 0.413 22 V N -0.112 119.797 119.914 -0.009 0.000 2.295 22 V HA -0.316 3.805 4.120 0.001 0.000 0.246 22 V C 2.594 178.682 176.094 -0.010 0.000 1.049 22 V CA 2.243 64.535 62.300 -0.014 0.000 1.024 22 V CB -0.779 31.027 31.823 -0.028 0.000 0.648 22 V HN 0.489 nan 8.190 nan 0.000 0.447 23 S N -0.147 115.546 115.700 -0.012 0.000 2.353 23 S HA -0.267 4.204 4.470 0.001 0.000 0.222 23 S C 2.202 176.807 174.600 0.008 0.000 1.035 23 S CA 2.005 60.200 58.200 -0.009 0.000 1.025 23 S CB -0.276 62.917 63.200 -0.011 0.000 0.902 23 S HN 0.570 nan 8.310 nan 0.000 0.440 24 R N 0.543 121.051 120.500 0.012 0.000 2.096 24 R HA -0.008 4.333 4.340 0.001 0.000 0.235 24 R C 2.549 178.869 176.300 0.033 0.000 1.127 24 R CA 1.458 57.572 56.100 0.024 0.000 0.968 24 R CB -0.265 30.047 30.300 0.021 0.000 0.861 24 R HN 0.463 nan 8.270 nan 0.000 0.440 25 E N 0.638 120.854 120.200 0.027 0.000 2.051 25 E HA -0.190 4.161 4.350 0.001 0.000 0.192 25 E C 2.049 178.678 176.600 0.048 0.000 0.991 25 E CA 1.431 57.851 56.400 0.034 0.000 0.799 25 E CB -0.118 29.596 29.700 0.024 0.000 0.748 25 E HN 0.393 nan 8.360 nan 0.000 0.449 26 M N 0.201 119.825 119.600 0.038 0.000 2.117 26 M HA -0.131 4.350 4.480 0.001 0.000 0.262 26 M C 2.375 178.733 176.300 0.097 0.000 1.065 26 M CA 1.529 56.860 55.300 0.051 0.000 1.114 26 M CB -0.535 32.070 32.600 0.007 0.000 1.361 26 M HN 0.009 nan 8.290 nan 0.000 0.408 27 T N -0.142 114.461 114.554 0.081 0.000 2.737 27 T HA -0.140 4.211 4.350 0.001 0.000 0.265 27 T C 1.843 176.630 174.700 0.146 0.000 1.038 27 T CA 1.302 63.471 62.100 0.115 0.000 1.144 27 T CB -0.300 68.614 68.868 0.076 0.000 0.866 27 T HN 0.359 nan 8.240 nan 0.000 0.434 28 R N 0.830 121.392 120.500 0.104 0.000 2.081 28 R HA -0.047 4.294 4.340 0.001 0.000 0.235 28 R C 2.581 178.949 176.300 0.113 0.000 1.131 28 R CA 1.357 57.514 56.100 0.095 0.000 0.960 28 R CB -0.042 30.298 30.300 0.066 0.000 0.856 28 R HN 0.311 nan 8.270 nan 0.000 0.436 29 R N -1.190 119.382 120.500 0.121 0.000 2.075 29 R HA -0.169 4.172 4.340 0.001 0.000 0.232 29 R C 2.177 178.584 176.300 0.178 0.000 1.126 29 R CA 1.652 57.828 56.100 0.125 0.000 0.963 29 R CB -0.462 29.901 30.300 0.106 0.000 0.858 29 R HN 0.286 nan 8.270 nan 0.000 0.435 30 Y N 1.238 121.597 120.300 0.098 0.000 2.242 30 Y HA -0.170 4.380 4.550 0.001 0.000 0.291 30 Y C 2.400 178.406 175.900 0.176 0.000 1.137 30 Y CA 1.469 59.659 58.100 0.150 0.000 1.181 30 Y CB -0.094 38.467 38.460 0.170 0.000 0.989 30 Y HN -0.033 nan 8.280 nan 0.000 0.527 31 M N -0.430 119.316 119.600 0.243 0.000 2.073 31 M HA -0.268 4.213 4.480 0.001 0.000 0.258 31 M C 2.207 178.558 176.300 0.086 0.000 1.070 31 M CA 2.847 58.235 55.300 0.146 0.000 1.103 31 M CB -0.536 32.142 32.600 0.130 0.000 1.321 31 M HN 0.436 nan 8.290 nan 0.000 0.405 32 T N -1.953 112.653 114.554 0.086 0.000 2.788 32 T HA -0.150 4.201 4.350 0.001 0.000 0.268 32 T C 1.324 176.076 174.700 0.086 0.000 1.044 32 T CA 1.596 63.737 62.100 0.069 0.000 1.139 32 T CB -0.762 68.143 68.868 0.060 0.000 0.867 32 T HN 0.403 nan 8.240 nan 0.000 0.454 33 D N 1.319 121.776 120.400 0.095 0.000 2.097 33 D HA 0.006 4.647 4.640 0.001 0.000 0.195 33 D C 2.161 178.637 176.300 0.293 0.000 0.989 33 D CA 1.144 55.255 54.000 0.185 0.000 0.827 33 D CB -0.369 40.438 40.800 0.012 0.000 0.966 33 D HN 0.416 nan 8.370 nan 0.000 0.456 34 M N 0.012 119.672 119.600 0.100 0.000 2.213 34 M HA -0.082 4.398 4.480 0.001 0.000 0.263 34 M C 2.262 178.584 176.300 0.037 0.000 1.062 34 M CA 0.871 56.182 55.300 0.018 0.000 1.105 34 M CB -0.120 32.408 32.600 -0.120 0.000 1.385 34 M HN -0.005 nan 8.290 nan 0.000 0.417 35 I N -0.423 120.173 120.570 0.044 0.000 2.179 35 I HA -0.268 3.903 4.170 0.001 0.000 0.242 35 I C 2.364 178.487 176.117 0.009 0.000 1.088 35 I CA 1.341 62.653 61.300 0.020 0.000 1.357 35 I CB -0.599 37.412 38.000 0.019 0.000 1.051 35 I HN 0.268 nan 8.210 nan 0.000 0.409 36 T N -0.260 114.304 114.554 0.017 0.000 2.684 36 T HA -0.215 4.136 4.350 0.001 0.000 0.267 36 T C 1.473 176.071 174.700 -0.169 0.000 1.036 36 T CA 1.662 63.700 62.100 -0.105 0.000 1.148 36 T CB -0.353 68.421 68.868 -0.157 0.000 0.863 36 T HN 0.283 nan 8.240 nan 0.000 0.436 37 Y N 0.618 120.948 120.300 0.049 0.000 2.490 37 Y HA 0.441 4.991 4.550 0.001 0.000 0.281 37 Y C 2.207 178.095 175.900 -0.021 0.000 1.174 37 Y CA -0.273 57.863 58.100 0.060 0.000 1.295 37 Y CB -0.332 38.262 38.460 0.224 0.000 1.062 37 Y HN 0.181 nan 8.280 nan 0.000 0.522 38 A N -0.206 122.641 122.820 0.044 0.000 2.070 38 A HA -0.131 4.190 4.320 0.001 0.000 0.220 38 A C 1.034 178.610 177.584 -0.014 0.000 1.159 38 A CA 1.173 53.199 52.037 -0.018 0.000 0.656 38 A CB -0.040 18.939 19.000 -0.035 0.000 0.800 38 A HN 0.264 nan 8.150 nan 0.000 0.453 39 E N 0.070 120.262 120.200 -0.013 0.000 2.325 39 E HA 0.359 4.709 4.350 0.001 0.000 0.248 39 E C -1.359 175.228 176.600 -0.021 0.000 0.912 39 E CA -0.111 56.279 56.400 -0.017 0.000 0.782 39 E CB 0.989 30.673 29.700 -0.027 0.000 1.264 39 E HN 0.157 nan 8.360 nan 0.000 0.417 40 T N 2.400 116.966 114.554 0.020 0.000 2.930 40 T HA 0.257 4.608 4.350 0.001 0.000 0.290 40 T C 0.527 175.249 174.700 0.037 0.000 1.052 40 T CA -0.522 61.603 62.100 0.042 0.000 1.017 40 T CB 1.308 70.294 68.868 0.197 0.000 1.137 40 T HN 0.273 nan 8.240 nan 0.000 0.511 41 D N 0.903 121.326 120.400 0.038 0.000 2.085 41 D HA 0.068 4.709 4.640 0.001 0.000 0.199 41 D C 0.504 176.834 176.300 0.050 0.000 0.981 41 D CA 1.309 55.328 54.000 0.032 0.000 0.834 41 D CB 0.107 40.923 40.800 0.026 0.000 0.992 41 D HN 0.292 nan 8.370 nan 0.000 0.457 42 V N 1.317 121.276 119.914 0.076 0.000 2.656 42 V HA 0.345 4.465 4.120 0.001 0.000 0.307 42 V C -0.228 175.923 176.094 0.095 0.000 1.051 42 V CA -0.884 61.459 62.300 0.072 0.000 0.893 42 V CB 2.437 34.298 31.823 0.064 0.000 0.999 42 V HN -0.121 nan 8.190 nan 0.000 0.426 43 V N 3.342 123.301 119.914 0.075 0.000 2.417 43 V HA 0.608 4.729 4.120 0.001 0.000 0.291 43 V C -0.244 175.884 176.094 0.057 0.000 1.024 43 V CA -0.808 61.536 62.300 0.074 0.000 0.861 43 V CB 1.470 33.329 31.823 0.060 0.000 0.985 43 V HN 0.523 nan 8.190 nan 0.000 0.436 44 V N 5.135 125.084 119.914 0.058 0.000 2.370 44 V HA 0.345 4.465 4.120 0.001 0.000 0.279 44 V C 0.105 176.226 176.094 0.044 0.000 1.029 44 V CA -0.476 61.854 62.300 0.050 0.000 0.870 44 V CB 1.629 33.484 31.823 0.053 0.000 0.984 44 V HN 0.711 nan 8.190 nan 0.000 0.451 45 V N 4.478 124.415 119.914 0.038 0.000 2.348 45 V HA 0.828 4.948 4.120 0.001 0.000 0.270 45 V C 0.655 176.766 176.094 0.028 0.000 1.037 45 V CA 0.304 62.621 62.300 0.029 0.000 0.872 45 V CB 0.535 32.374 31.823 0.028 0.000 1.002 45 V HN 1.266 nan 8.190 nan 0.000 0.464 46 G N 4.174 112.986 108.800 0.019 0.000 3.355 46 G HA2 0.283 4.244 3.960 0.001 0.000 0.686 46 G HA3 0.283 4.244 3.960 0.001 0.000 0.686 46 G C -0.204 174.715 174.900 0.033 0.000 1.097 46 G CA -0.316 44.796 45.100 0.020 0.000 0.881 46 G HN 1.462 nan 8.290 nan 0.000 0.550 47 A N 1.885 124.724 122.820 0.032 0.000 3.003 47 A HA 0.785 5.106 4.320 0.001 0.000 0.301 47 A C 1.361 178.963 177.584 0.029 0.000 1.280 47 A CA 1.055 53.113 52.037 0.035 0.000 0.973 47 A CB -0.195 18.826 19.000 0.036 0.000 1.110 47 A HN 2.089 nan 8.150 nan 0.000 0.590 48 G N -0.349 108.476 108.800 0.041 0.000 2.508 48 G HA2 0.345 4.306 3.960 0.001 0.000 0.278 48 G HA3 0.345 4.306 3.960 0.001 0.000 0.278 48 G C 1.311 176.259 174.900 0.081 0.000 1.389 48 G CA 0.446 45.574 45.100 0.046 0.000 1.050 48 G HN 0.722 nan 8.290 nan 0.000 0.522 49 S N -0.774 115.009 115.700 0.137 0.000 2.383 49 S HA -0.097 4.373 4.470 0.001 0.000 0.229 49 S C 2.479 177.196 174.600 0.195 0.000 1.030 49 S CA 1.707 60.050 58.200 0.238 0.000 1.002 49 S CB -0.559 62.811 63.200 0.284 0.000 0.829 49 S HN 0.945 nan 8.310 nan 0.000 0.467 50 A N 2.057 124.951 122.820 0.124 0.000 1.872 50 A HA 0.293 4.614 4.320 0.001 0.000 0.214 50 A C 2.440 180.079 177.584 0.092 0.000 1.187 50 A CA 1.408 53.498 52.037 0.088 0.000 0.614 50 A CB -1.721 17.313 19.000 0.056 0.000 0.826 50 A HN 0.629 nan 8.150 nan 0.000 0.442 51 G N -0.140 108.710 108.800 0.083 0.000 2.418 51 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 51 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 51 G C 1.561 176.517 174.900 0.095 0.000 1.158 51 G CA 1.030 46.176 45.100 0.077 0.000 0.771 51 G HN 0.415 nan 8.290 nan 0.000 0.545 52 L N 0.763 122.046 121.223 0.100 0.000 2.046 52 L HA -0.098 4.243 4.340 0.001 0.000 0.208 52 L C 3.198 180.181 176.870 0.188 0.000 1.077 52 L CA 1.284 56.185 54.840 0.102 0.000 0.747 52 L CB -0.418 41.663 42.059 0.036 0.000 0.896 52 L HN 0.171 nan 8.230 nan 0.000 0.432 53 S N -0.118 115.727 115.700 0.241 0.000 2.368 53 S HA -0.164 4.307 4.470 0.001 0.000 0.225 53 S C 2.184 176.953 174.600 0.282 0.000 1.030 53 S CA 1.199 59.606 58.200 0.345 0.000 0.999 53 S CB -0.289 63.055 63.200 0.240 0.000 0.844 53 S HN 0.502 nan 8.310 nan 0.000 0.459 54 A N 1.645 124.564 122.820 0.166 0.000 1.873 54 A HA 0.154 4.474 4.320 0.001 0.000 0.215 54 A C 2.379 180.042 177.584 0.133 0.000 1.186 54 A CA 1.645 53.756 52.037 0.123 0.000 0.616 54 A CB -1.153 17.894 19.000 0.079 0.000 0.823 54 A HN 0.508 nan 8.150 nan 0.000 0.442 55 A N -1.472 121.429 122.820 0.134 0.000 1.902 55 A HA -0.135 4.186 4.320 0.001 0.000 0.217 55 A C 2.144 179.808 177.584 0.133 0.000 1.181 55 A CA 1.725 53.830 52.037 0.112 0.000 0.623 55 A CB -0.860 18.195 19.000 0.091 0.000 0.818 55 A HN 0.760 nan 8.150 nan 0.000 0.443 56 Y N 0.585 120.932 120.300 0.078 0.000 2.128 56 Y HA -0.221 4.329 4.550 0.001 0.000 0.284 56 Y C 2.346 178.308 175.900 0.103 0.000 1.154 56 Y CA 2.424 60.573 58.100 0.082 0.000 1.149 56 Y CB -0.272 38.255 38.460 0.112 0.000 0.976 56 Y HN 0.413 nan 8.280 nan 0.000 0.505 57 E N 0.422 120.721 120.200 0.164 0.000 2.047 57 E HA -0.170 4.181 4.350 0.001 0.000 0.191 57 E C 2.028 178.618 176.600 -0.017 0.000 0.987 57 E CA 2.001 58.442 56.400 0.069 0.000 0.799 57 E CB -0.520 29.277 29.700 0.162 0.000 0.752 57 E HN 0.628 nan 8.360 nan 0.000 0.449 58 I N 0.486 121.065 120.570 0.015 0.000 2.226 58 I HA -0.244 3.927 4.170 0.001 0.000 0.245 58 I C 2.148 178.249 176.117 -0.025 0.000 1.100 58 I CA 1.471 62.774 61.300 0.005 0.000 1.374 58 I CB -0.321 37.697 38.000 0.029 0.000 1.057 58 I HN 0.153 nan 8.210 nan 0.000 0.413 59 S N 0.078 115.750 115.700 -0.046 0.000 2.603 59 S HA 0.003 4.474 4.470 0.001 0.000 0.220 59 S C 1.654 176.194 174.600 -0.100 0.000 0.967 59 S CA 0.100 58.270 58.200 -0.051 0.000 0.920 59 S CB -0.323 62.858 63.200 -0.032 0.000 0.773 59 S HN 0.361 nan 8.310 nan 0.000 0.529 60 K N 1.651 121.957 120.400 -0.158 0.000 2.281 60 K HA 0.008 4.329 4.320 0.001 0.000 0.203 60 K C 0.661 177.214 176.600 -0.078 0.000 1.046 60 K CA 0.663 56.858 56.287 -0.153 0.000 0.938 60 K CB -0.217 32.180 32.500 -0.172 0.000 0.737 60 K HN 0.335 nan 8.250 nan 0.000 0.458 61 N N 1.335 120.004 118.700 -0.052 0.000 2.406 61 N HA 0.029 4.770 4.740 0.001 0.000 0.251 61 N C -2.021 173.475 175.510 -0.023 0.000 1.069 61 N CA -1.865 51.168 53.050 -0.029 0.000 0.947 61 N CB 1.227 39.704 38.487 -0.017 0.000 1.111 61 N HN -0.087 nan 8.380 nan 0.000 0.497 62 P HA -0.013 nan 4.420 nan 0.000 0.230 62 P C -0.074 177.222 177.300 -0.008 0.000 1.158 62 P CA 0.948 64.040 63.100 -0.014 0.000 0.769 62 P CB 0.320 32.011 31.700 -0.014 0.000 0.807 63 N N -0.866 117.829 118.700 -0.008 0.000 2.412 63 N HA 0.056 4.796 4.740 0.001 0.000 0.184 63 N C -0.124 175.383 175.510 -0.006 0.000 1.101 63 N CA -0.017 53.028 53.050 -0.008 0.000 0.881 63 N CB 0.226 38.708 38.487 -0.009 0.000 0.969 63 N HN -0.040 nan 8.380 nan 0.000 0.459 64 V N 1.691 121.606 119.914 0.002 0.000 2.370 64 V HA 0.167 4.288 4.120 0.001 0.000 0.279 64 V C -0.055 176.058 176.094 0.032 0.000 1.029 64 V CA -0.716 61.592 62.300 0.012 0.000 0.870 64 V CB 1.472 33.304 31.823 0.014 0.000 0.984 64 V HN 0.168 nan 8.190 nan 0.000 0.451 65 Q N 3.116 122.938 119.800 0.037 0.000 2.288 65 Q HA 0.481 4.822 4.340 0.001 0.000 0.258 65 Q C -0.985 175.121 176.000 0.177 0.000 0.957 65 Q CA -0.267 55.592 55.803 0.093 0.000 0.919 65 Q CB 1.863 30.597 28.738 -0.006 0.000 1.185 65 Q HN 0.616 nan 8.270 nan 0.000 0.408 66 V N 2.129 122.189 119.914 0.244 0.000 2.376 66 V HA 0.533 4.654 4.120 0.001 0.000 0.287 66 V C -0.384 175.794 176.094 0.139 0.000 1.015 66 V CA -0.790 61.614 62.300 0.173 0.000 0.834 66 V CB 1.373 33.249 31.823 0.088 0.000 1.001 66 V HN 0.813 nan 8.190 nan 0.000 0.428 67 A N 6.400 129.301 122.820 0.134 0.000 2.301 67 A HA 0.881 5.202 4.320 0.001 0.000 0.312 67 A C -0.524 177.084 177.584 0.040 0.000 1.182 67 A CA -0.442 51.594 52.037 -0.002 0.000 0.826 67 A CB 0.484 19.579 19.000 0.159 0.000 1.134 67 A HN 0.795 nan 8.150 nan 0.000 0.501 68 I N 3.527 124.101 120.570 0.006 0.000 2.362 68 I HA 0.296 4.467 4.170 0.001 0.000 0.289 68 I C -0.741 175.433 176.117 0.094 0.000 0.994 68 I CA -0.483 60.839 61.300 0.037 0.000 1.158 68 I CB 1.467 39.469 38.000 0.004 0.000 1.315 68 I HN 0.399 nan 8.210 nan 0.000 0.451 69 I N 5.503 126.124 120.570 0.085 0.000 2.339 69 I HA 0.353 4.523 4.170 0.001 0.000 0.290 69 I C -0.186 175.953 176.117 0.036 0.000 0.994 69 I CA -0.392 60.958 61.300 0.082 0.000 1.191 69 I CB 1.300 39.320 38.000 0.034 0.000 1.343 69 I HN 0.577 nan 8.210 nan 0.000 0.458 70 E N 5.031 125.255 120.200 0.039 0.000 2.241 70 E HA 0.322 4.672 4.350 0.001 0.000 0.263 70 E C 0.295 176.873 176.600 -0.037 0.000 0.882 70 E CA -0.562 55.837 56.400 -0.003 0.000 0.769 70 E CB 1.566 31.285 29.700 0.031 0.000 1.185 70 E HN 0.500 nan 8.360 nan 0.000 0.415 71 Q N 2.476 122.177 119.800 -0.165 0.000 2.123 71 Q HA 0.108 4.449 4.340 0.001 0.000 0.199 71 Q C 0.703 176.634 176.000 -0.114 0.000 0.966 71 Q CA 1.012 56.660 55.803 -0.260 0.000 0.845 71 Q CB -0.210 28.052 28.738 -0.794 0.000 0.907 71 Q HN 0.289 nan 8.270 nan 0.000 0.439 72 S N -0.672 114.988 115.700 -0.067 0.000 2.585 72 S HA 0.156 4.626 4.470 0.001 0.000 0.273 72 S C 1.145 175.770 174.600 0.042 0.000 1.339 72 S CA -0.432 57.776 58.200 0.013 0.000 1.028 72 S CB 0.889 64.118 63.200 0.049 0.000 0.906 72 S HN 0.215 nan 8.310 nan 0.000 0.528 73 V N 3.218 123.159 119.914 0.045 0.000 2.343 73 V HA -0.039 4.082 4.120 0.001 0.000 0.247 73 V C 1.523 177.650 176.094 0.055 0.000 1.051 73 V CA 1.743 64.068 62.300 0.043 0.000 1.036 73 V CB -0.527 31.306 31.823 0.017 0.000 0.654 73 V HN 0.805 nan 8.190 nan 0.000 0.451 74 S N 0.830 116.570 115.700 0.067 0.000 2.513 74 S HA 0.353 4.824 4.470 0.001 0.000 0.276 74 S C -2.142 172.575 174.600 0.194 0.000 1.254 74 S CA -1.401 56.869 58.200 0.116 0.000 1.053 74 S CB 1.038 64.293 63.200 0.092 0.000 0.958 74 S HN 0.224 nan 8.310 nan 0.000 0.491 75 P HA 0.430 nan 4.420 nan 0.000 0.277 75 P C 0.786 178.277 177.300 0.319 0.000 1.271 75 P CA 0.123 63.342 63.100 0.198 0.000 0.795 75 P CB 0.376 32.154 31.700 0.130 0.000 1.101 76 G N -2.228 106.621 108.800 0.082 0.000 2.316 76 G HA2 0.014 3.975 3.960 0.001 0.000 0.203 76 G HA3 0.014 3.975 3.960 0.001 0.000 0.203 76 G C 0.707 175.506 174.900 -0.168 0.000 0.999 76 G CA 0.334 45.284 45.100 -0.251 0.000 0.649 76 G HN 0.903 nan 8.290 nan 0.000 0.489 77 G N 0.008 108.845 108.800 0.062 0.000 2.634 77 G HA2 0.109 4.069 3.960 0.001 0.000 0.309 77 G HA3 0.109 4.069 3.960 0.001 0.000 0.309 77 G C 1.540 176.514 174.900 0.122 0.000 1.265 77 G CA 1.926 47.079 45.100 0.089 0.000 0.998 77 G HN 1.919 nan 8.290 nan 0.000 0.551 78 G N 0.154 109.024 108.800 0.116 0.000 3.026 78 G HA2 0.512 4.472 3.960 0.001 0.000 0.208 78 G HA3 0.512 4.472 3.960 0.001 0.000 0.208 78 G C 1.061 176.111 174.900 0.249 0.000 1.169 78 G CA 1.332 46.537 45.100 0.175 0.000 0.788 78 G HN 1.735 nan 8.290 nan 0.000 0.533 79 A N -0.375 122.497 122.820 0.087 0.000 2.532 79 A HA 0.410 4.731 4.320 0.001 0.000 0.273 79 A C 1.049 178.510 177.584 -0.206 0.000 1.342 79 A CA -0.615 51.408 52.037 -0.023 0.000 0.929 79 A CB -0.430 18.526 19.000 -0.073 0.000 1.051 79 A HN 0.513 nan 8.150 nan 0.000 0.521 80 W N -0.603 120.783 121.300 0.143 0.000 3.197 80 W HA 0.460 5.121 4.660 0.001 0.000 0.274 80 W C 0.119 176.766 176.519 0.214 0.000 1.297 80 W CA -0.130 57.302 57.345 0.144 0.000 1.662 80 W CB 0.266 29.794 29.460 0.113 0.000 1.106 80 W HN 0.118 nan 8.180 nan 0.000 0.663 81 L N -1.513 119.921 121.223 0.351 0.000 2.415 81 L HA 0.650 4.991 4.340 0.001 0.000 0.256 81 L C 0.946 177.958 176.870 0.235 0.000 1.010 81 L CA -0.932 54.064 54.840 0.259 0.000 0.826 81 L CB 1.099 43.301 42.059 0.238 0.000 1.405 81 L HN -0.172 nan 8.230 nan 0.000 0.410 82 G N -0.159 108.749 108.800 0.180 0.000 2.803 82 G HA2 0.453 4.414 3.960 0.001 0.000 0.177 82 G HA3 0.453 4.414 3.960 0.001 0.000 0.177 82 G C 0.003 175.009 174.900 0.177 0.000 1.629 82 G CA 0.157 45.407 45.100 0.251 0.000 1.077 82 G HN 0.751 nan 8.290 nan 0.000 0.556 83 G N -2.265 106.592 108.800 0.095 0.000 2.389 83 G HA2 0.442 4.402 3.960 0.001 0.000 0.317 83 G HA3 0.442 4.402 3.960 0.001 0.000 0.317 83 G C 0.201 174.971 174.900 -0.217 0.000 1.137 83 G CA 0.238 45.320 45.100 -0.029 0.000 0.870 83 G HN 0.806 nan 8.290 nan 0.000 0.496 84 Q N 0.055 119.697 119.800 -0.263 0.000 2.481 84 Q HA -0.198 4.143 4.340 0.001 0.000 0.272 84 Q C 0.734 176.432 176.000 -0.503 0.000 1.157 84 Q CA 0.781 56.310 55.803 -0.457 0.000 0.935 84 Q CB -1.209 27.101 28.738 -0.713 0.000 1.338 84 Q HN 0.839 nan 8.270 nan 0.000 0.494 85 L N -3.401 117.716 121.223 -0.177 0.000 4.696 85 L HA -0.286 4.055 4.340 0.001 0.000 0.425 85 L C 0.150 177.133 176.870 0.190 0.000 1.115 85 L CA 0.695 55.542 54.840 0.013 0.000 0.996 85 L CB -1.900 40.183 42.059 0.040 0.000 2.077 85 L HN 0.200 nan 8.230 nan 0.000 0.792 86 F N -0.067 119.898 119.950 0.025 0.000 2.368 86 F HA 0.308 4.835 4.527 0.001 0.000 0.308 86 F C 1.836 177.599 175.800 -0.061 0.000 1.198 86 F CA -0.091 57.904 58.000 -0.010 0.000 1.130 86 F CB 0.507 39.506 39.000 -0.002 0.000 1.300 86 F HN -0.218 nan 8.300 nan 0.000 0.537 87 S N -0.580 115.148 115.700 0.047 0.000 2.499 87 S HA 0.311 4.782 4.470 0.001 0.000 0.225 87 S C 0.636 175.112 174.600 -0.206 0.000 1.050 87 S CA 0.166 58.170 58.200 -0.325 0.000 0.928 87 S CB 0.074 62.941 63.200 -0.555 0.000 0.803 87 S HN 0.606 nan 8.310 nan 0.000 0.506 88 A N 2.250 125.049 122.820 -0.035 0.000 2.388 88 A HA 0.594 4.915 4.320 0.001 0.000 0.257 88 A C -0.180 177.437 177.584 0.056 0.000 1.095 88 A CA -0.143 51.902 52.037 0.013 0.000 0.791 88 A CB -0.063 18.967 19.000 0.050 0.000 1.029 88 A HN 0.477 nan 8.150 nan 0.000 0.489 89 M N 3.599 123.218 119.600 0.032 0.000 2.072 89 M HA 0.508 4.988 4.480 0.001 0.000 0.331 89 M C -1.776 174.577 176.300 0.089 0.000 1.004 89 M CA -0.653 54.650 55.300 0.006 0.000 0.952 89 M CB 0.281 32.728 32.600 -0.255 0.000 1.511 89 M HN 0.494 nan 8.290 nan 0.000 0.422 90 I N 5.612 126.286 120.570 0.172 0.000 2.342 90 I HA 0.313 4.484 4.170 0.001 0.000 0.291 90 I C -0.599 175.600 176.117 0.136 0.000 1.010 90 I CA -0.204 61.176 61.300 0.134 0.000 1.308 90 I CB 1.541 39.560 38.000 0.032 0.000 1.400 90 I HN 0.412 nan 8.210 nan 0.000 0.488 91 V N 7.227 127.200 119.914 0.099 0.000 2.443 91 V HA 0.450 4.571 4.120 0.001 0.000 0.293 91 V C 0.250 176.380 176.094 0.061 0.000 1.021 91 V CA -0.958 61.376 62.300 0.057 0.000 0.848 91 V CB 1.413 33.236 31.823 -0.000 0.000 0.998 91 V HN 0.582 nan 8.190 nan 0.000 0.424 92 R N 3.014 123.547 120.500 0.055 0.000 2.543 92 R HA 0.335 4.676 4.340 0.001 0.000 0.277 92 R C 0.095 176.421 176.300 0.044 0.000 1.074 92 R CA -0.418 55.720 56.100 0.063 0.000 1.076 92 R CB 0.834 31.156 30.300 0.037 0.000 0.993 92 R HN 0.582 nan 8.270 nan 0.000 0.459 93 K N 3.193 123.597 120.400 0.006 0.000 2.414 93 K HA 0.033 4.354 4.320 0.001 0.000 0.272 93 K C -1.486 175.164 176.600 0.082 0.000 0.993 93 K CA -0.887 55.423 56.287 0.039 0.000 0.964 93 K CB 0.411 32.836 32.500 -0.125 0.000 0.925 93 K HN 0.448 nan 8.250 nan 0.000 0.487 94 P HA 0.112 nan 4.420 nan 0.000 0.249 94 P C -0.012 177.415 177.300 0.212 0.000 1.583 94 P CA 0.093 63.349 63.100 0.259 0.000 0.988 94 P CB 0.344 32.134 31.700 0.149 0.000 1.530 95 A N 0.931 123.853 122.820 0.171 0.000 2.209 95 A HA -0.145 4.175 4.320 0.001 0.000 0.212 95 A C 1.977 179.640 177.584 0.130 0.000 1.158 95 A CA 0.695 52.797 52.037 0.109 0.000 0.742 95 A CB -1.297 17.734 19.000 0.052 0.000 0.790 95 A HN 0.401 nan 8.150 nan 0.000 0.472 96 H N -0.056 118.981 119.070 -0.054 0.000 2.491 96 H HA -0.004 4.553 4.556 0.001 0.000 0.290 96 H C 1.529 176.882 175.328 0.042 0.000 1.050 96 H CA 1.255 57.205 56.048 -0.163 0.000 1.309 96 H CB -0.894 28.571 29.762 -0.495 0.000 1.392 96 H HN 0.471 nan 8.280 nan 0.000 0.554 97 L N -0.650 120.277 121.223 -0.492 0.000 2.131 97 L HA -0.126 4.215 4.340 0.001 0.000 0.210 97 L C 2.534 179.432 176.870 0.047 0.000 1.092 97 L CA 1.198 55.897 54.840 -0.236 0.000 0.759 97 L CB -0.629 41.312 42.059 -0.197 0.000 0.903 97 L HN 0.113 nan 8.230 nan 0.000 0.435 98 F N 0.833 120.764 119.950 -0.032 0.000 2.163 98 F HA -0.131 4.397 4.527 0.001 0.000 0.297 98 F C 2.180 178.026 175.800 0.076 0.000 1.094 98 F CA 1.253 59.278 58.000 0.042 0.000 1.290 98 F CB -0.189 38.843 39.000 0.053 0.000 1.017 98 F HN -0.141 nan 8.300 nan 0.000 0.483 99 L N -0.131 121.177 121.223 0.141 0.000 2.042 99 L HA -0.255 4.086 4.340 0.001 0.000 0.210 99 L C 2.166 179.092 176.870 0.092 0.000 1.076 99 L CA 1.490 56.406 54.840 0.126 0.000 0.749 99 L CB -0.942 41.290 42.059 0.288 0.000 0.893 99 L HN 0.072 nan 8.230 nan 0.000 0.432 100 D N -0.053 120.428 120.400 0.136 0.000 2.104 100 D HA -0.238 4.402 4.640 0.001 0.000 0.194 100 D C 2.061 178.361 176.300 0.001 0.000 0.994 100 D CA 1.310 55.361 54.000 0.084 0.000 0.830 100 D CB -0.097 40.749 40.800 0.077 0.000 0.959 100 D HN 0.371 nan 8.370 nan 0.000 0.452 101 E N -0.013 120.169 120.200 -0.031 0.000 2.077 101 E HA -0.134 4.216 4.350 0.001 0.000 0.193 101 E C 2.132 178.681 176.600 -0.086 0.000 0.989 101 E CA 0.609 56.986 56.400 -0.039 0.000 0.800 101 E CB -0.050 29.646 29.700 -0.006 0.000 0.746 101 E HN 0.257 nan 8.360 nan 0.000 0.452 102 I N -0.422 120.005 120.570 -0.238 0.000 2.928 102 I HA 0.004 4.174 4.170 0.001 0.000 0.266 102 I C 1.163 177.183 176.117 -0.161 0.000 1.234 102 I CA 0.702 61.821 61.300 -0.302 0.000 1.483 102 I CB 0.310 37.957 38.000 -0.589 0.000 1.097 102 I HN 0.323 nan 8.210 nan 0.000 0.455 103 G N 1.494 110.238 108.800 -0.094 0.000 2.255 103 G HA2 -0.175 3.786 3.960 0.001 0.000 0.239 103 G HA3 -0.175 3.786 3.960 0.001 0.000 0.239 103 G C -0.213 174.661 174.900 -0.043 0.000 1.083 103 G CA -0.291 44.776 45.100 -0.056 0.000 0.826 103 G HN 0.108 nan 8.290 nan 0.000 0.493 104 V N 0.579 120.492 119.914 -0.002 0.000 2.384 104 V HA 0.786 4.907 4.120 0.001 0.000 0.287 104 V C 0.904 177.033 176.094 0.057 0.000 1.020 104 V CA -0.308 62.021 62.300 0.049 0.000 0.850 104 V CB 1.349 33.255 31.823 0.137 0.000 0.987 104 V HN 1.196 nan 8.190 nan 0.000 0.436 105 A N 5.505 128.315 122.820 -0.018 0.000 2.366 105 A HA 0.782 5.102 4.320 0.001 0.000 0.249 105 A C -0.653 176.914 177.584 -0.027 0.000 1.084 105 A CA 0.048 51.995 52.037 -0.150 0.000 0.794 105 A CB 0.328 19.265 19.000 -0.106 0.000 1.034 105 A HN 1.151 nan 8.150 nan 0.000 0.491 106 Y N -1.732 118.595 120.300 0.045 0.000 2.638 106 Y HA 0.602 5.153 4.550 0.001 0.000 0.335 106 Y C -1.036 174.881 175.900 0.029 0.000 1.155 106 Y CA -1.985 56.143 58.100 0.046 0.000 1.046 106 Y CB 0.756 39.252 38.460 0.061 0.000 1.303 106 Y HN 0.498 nan 8.280 nan 0.000 0.460 107 D N 1.550 122.102 120.400 0.253 0.000 2.316 107 D HA 0.131 4.772 4.640 0.001 0.000 0.245 107 D C -0.777 175.632 176.300 0.182 0.000 1.171 107 D CA -0.097 53.998 54.000 0.159 0.000 0.856 107 D CB 0.927 41.785 40.800 0.095 0.000 1.090 107 D HN 0.690 nan 8.370 nan 0.000 0.476 108 E N 3.442 123.745 120.200 0.172 0.000 2.223 108 E HA 0.086 4.436 4.350 0.001 0.000 0.282 108 E C -0.237 176.286 176.600 -0.129 0.000 1.046 108 E CA -0.551 55.884 56.400 0.059 0.000 0.857 108 E CB 0.558 30.340 29.700 0.136 0.000 1.055 108 E HN 0.444 nan 8.360 nan 0.000 0.409 109 Q N 2.334 121.927 119.800 -0.346 0.000 2.738 109 Q HA 0.075 4.416 4.340 0.001 0.000 0.197 109 Q C 0.593 176.334 176.000 -0.432 0.000 1.012 109 Q CA -0.308 55.198 55.803 -0.494 0.000 0.968 109 Q CB 0.442 28.581 28.738 -0.998 0.000 1.590 109 Q HN 0.733 nan 8.270 nan 0.000 0.490 110 D N -0.732 119.436 120.400 -0.388 0.000 2.120 110 D HA -0.113 4.528 4.640 0.001 0.000 0.202 110 D C 1.395 177.591 176.300 -0.173 0.000 0.972 110 D CA 1.951 55.831 54.000 -0.201 0.000 0.837 110 D CB -0.427 40.315 40.800 -0.097 0.000 0.989 110 D HN 0.577 nan 8.370 nan 0.000 0.469 111 T N -3.524 110.955 114.554 -0.123 0.000 3.044 111 T HA 0.297 4.648 4.350 0.001 0.000 0.260 111 T C 0.112 174.846 174.700 0.057 0.000 1.019 111 T CA -0.476 61.624 62.100 0.001 0.000 0.921 111 T CB -0.506 68.425 68.868 0.105 0.000 1.053 111 T HN 0.421 nan 8.240 nan 0.000 0.533 112 Y N -0.673 119.552 120.300 -0.124 0.000 2.689 112 Y HA 0.771 5.322 4.550 0.001 0.000 0.333 112 Y C -1.277 174.526 175.900 -0.162 0.000 1.208 112 Y CA -2.042 55.978 58.100 -0.133 0.000 1.055 112 Y CB 1.126 39.544 38.460 -0.070 0.000 1.304 112 Y HN 0.167 nan 8.280 nan 0.000 0.455 113 V N -0.741 119.128 119.914 -0.075 0.000 3.074 113 V HA 0.939 5.060 4.120 0.001 0.000 0.314 113 V C -1.626 174.534 176.094 0.110 0.000 1.117 113 V CA -1.195 61.032 62.300 -0.121 0.000 1.014 113 V CB 1.685 33.227 31.823 -0.467 0.000 1.057 113 V HN 0.865 nan 8.190 nan 0.000 0.438 114 V N 2.899 122.900 119.914 0.144 0.000 2.409 114 V HA 0.447 4.568 4.120 0.001 0.000 0.290 114 V C -0.066 176.133 176.094 0.175 0.000 1.017 114 V CA -0.510 61.893 62.300 0.172 0.000 0.841 114 V CB 1.430 33.359 31.823 0.178 0.000 1.003 114 V HN 0.814 nan 8.190 nan 0.000 0.426 115 V N 5.963 125.963 119.914 0.144 0.000 2.530 115 V HA 0.155 4.276 4.120 0.001 0.000 0.282 115 V C 1.533 177.695 176.094 0.112 0.000 1.048 115 V CA -0.365 62.024 62.300 0.148 0.000 0.997 115 V CB 1.265 33.159 31.823 0.119 0.000 0.987 115 V HN 1.038 nan 8.190 nan 0.000 0.477 116 K N 3.097 123.568 120.400 0.119 0.000 2.209 116 K HA -0.097 4.224 4.320 0.001 0.000 0.204 116 K C 0.647 177.316 176.600 0.116 0.000 1.048 116 K CA 1.214 57.562 56.287 0.102 0.000 0.940 116 K CB 0.156 32.714 32.500 0.097 0.000 0.729 116 K HN 0.676 nan 8.250 nan 0.000 0.451 117 H N -1.071 118.038 119.070 0.064 0.000 2.947 117 H HA 0.346 4.902 4.556 0.001 0.000 0.354 117 H C 0.072 175.427 175.328 0.046 0.000 1.085 117 H CA -0.186 55.903 56.048 0.070 0.000 1.253 117 H CB 2.323 32.137 29.762 0.086 0.000 1.757 117 H HN 0.042 nan 8.280 nan 0.000 0.523 118 A N 3.925 126.873 122.820 0.212 0.000 1.948 118 A HA -0.192 4.129 4.320 0.001 0.000 0.220 118 A C 2.238 179.933 177.584 0.186 0.000 1.177 118 A CA 2.087 54.159 52.037 0.058 0.000 0.636 118 A CB -0.706 18.234 19.000 -0.099 0.000 0.815 118 A HN 0.732 nan 8.150 nan 0.000 0.449 119 A N -0.897 122.186 122.820 0.437 0.000 2.070 119 A HA 0.008 4.329 4.320 0.001 0.000 0.220 119 A C 2.053 179.713 177.584 0.127 0.000 1.159 119 A CA 1.617 53.819 52.037 0.275 0.000 0.656 119 A CB -0.469 18.615 19.000 0.141 0.000 0.800 119 A HN 0.672 nan 8.150 nan 0.000 0.453 120 L N -1.525 119.771 121.223 0.122 0.000 2.056 120 L HA -0.025 4.315 4.340 0.001 0.000 0.207 120 L C 2.138 179.035 176.870 0.045 0.000 1.078 120 L CA 2.128 57.014 54.840 0.077 0.000 0.749 120 L CB -0.758 41.363 42.059 0.103 0.000 0.901 120 L HN 0.452 nan 8.230 nan 0.000 0.433 121 F N -0.071 119.838 119.950 -0.068 0.000 2.102 121 F HA -0.208 4.319 4.527 0.001 0.000 0.298 121 F C 2.210 177.907 175.800 -0.170 0.000 1.105 121 F CA 2.283 60.211 58.000 -0.120 0.000 1.239 121 F CB -0.841 38.067 39.000 -0.153 0.000 0.991 121 F HN 0.058 nan 8.300 nan 0.000 0.474 122 T N 0.121 114.488 114.554 -0.312 0.000 2.708 122 T HA -0.193 4.158 4.350 0.001 0.000 0.266 122 T C 2.274 176.706 174.700 -0.446 0.000 1.037 122 T CA 1.971 63.733 62.100 -0.564 0.000 1.146 122 T CB -0.733 67.673 68.868 -0.770 0.000 0.865 122 T HN 0.500 nan 8.240 nan 0.000 0.435 123 S N 1.217 116.795 115.700 -0.205 0.000 2.382 123 S HA -0.149 4.321 4.470 0.001 0.000 0.228 123 S C 2.159 176.676 174.600 -0.139 0.000 1.027 123 S CA 1.637 59.808 58.200 -0.049 0.000 0.991 123 S CB -1.116 62.135 63.200 0.085 0.000 0.823 123 S HN 0.445 nan 8.310 nan 0.000 0.469 124 T N 2.363 116.791 114.554 -0.210 0.000 2.737 124 T HA 0.151 4.502 4.350 0.001 0.000 0.265 124 T C 1.694 176.214 174.700 -0.301 0.000 1.038 124 T CA 1.236 63.209 62.100 -0.212 0.000 1.144 124 T CB -0.458 68.296 68.868 -0.190 0.000 0.866 124 T HN 0.417 nan 8.240 nan 0.000 0.434 125 I N 0.586 120.842 120.570 -0.523 0.000 2.315 125 I HA -0.151 4.020 4.170 0.001 0.000 0.248 125 I C 2.275 178.214 176.117 -0.297 0.000 1.117 125 I CA 1.275 62.241 61.300 -0.556 0.000 1.404 125 I CB -0.095 37.382 38.000 -0.873 0.000 1.071 125 I HN 0.280 nan 8.210 nan 0.000 0.419 126 M N -0.623 118.821 119.600 -0.259 0.000 2.117 126 M HA -0.220 4.261 4.480 0.001 0.000 0.262 126 M C 2.549 178.812 176.300 -0.061 0.000 1.065 126 M CA 1.793 57.022 55.300 -0.119 0.000 1.114 126 M CB -0.561 31.990 32.600 -0.083 0.000 1.361 126 M HN 0.274 nan 8.290 nan 0.000 0.408 127 S N 0.527 116.186 115.700 -0.068 0.000 2.370 127 S HA -0.159 4.312 4.470 0.001 0.000 0.226 127 S C 1.859 176.449 174.600 -0.018 0.000 1.033 127 S CA 1.449 59.629 58.200 -0.035 0.000 1.011 127 S CB -0.049 63.129 63.200 -0.036 0.000 0.852 127 S HN 0.391 nan 8.310 nan 0.000 0.457 128 K N 0.143 120.531 120.400 -0.021 0.000 2.103 128 K HA -0.018 4.302 4.320 0.001 0.000 0.204 128 K C 2.120 178.771 176.600 0.086 0.000 1.052 128 K CA 1.200 57.511 56.287 0.040 0.000 0.945 128 K CB -0.373 32.173 32.500 0.076 0.000 0.722 128 K HN 0.344 nan 8.250 nan 0.000 0.443 129 L N 1.465 122.749 121.223 0.103 0.000 1.994 129 L HA -0.147 4.194 4.340 0.001 0.000 0.208 129 L C 1.858 178.752 176.870 0.040 0.000 1.071 129 L CA 1.640 56.548 54.840 0.112 0.000 0.745 129 L CB -0.361 41.767 42.059 0.116 0.000 0.892 129 L HN 0.092 nan 8.230 nan 0.000 0.431 130 L N -0.418 120.814 121.223 0.015 0.000 2.291 130 L HA -0.068 4.273 4.340 0.001 0.000 0.214 130 L C 2.590 179.458 176.870 -0.004 0.000 1.120 130 L CA 0.764 55.600 54.840 -0.006 0.000 0.799 130 L CB -0.878 41.174 42.059 -0.013 0.000 0.925 130 L HN 0.399 nan 8.230 nan 0.000 0.446 131 A N 0.046 122.870 122.820 0.006 0.000 2.067 131 A HA -0.090 4.231 4.320 0.001 0.000 0.219 131 A C 1.274 178.861 177.584 0.006 0.000 1.158 131 A CA 0.554 52.594 52.037 0.006 0.000 0.661 131 A CB -0.343 18.663 19.000 0.009 0.000 0.801 131 A HN 0.293 nan 8.150 nan 0.000 0.452 132 R N 0.097 120.600 120.500 0.006 0.000 2.490 132 R HA 0.197 4.537 4.340 0.001 0.000 0.280 132 R C -1.602 174.705 176.300 0.010 0.000 1.077 132 R CA -1.283 54.820 56.100 0.004 0.000 1.065 132 R CB 0.405 30.704 30.300 -0.001 0.000 1.003 132 R HN 0.195 nan 8.270 nan 0.000 0.470 133 P HA -0.104 nan 4.420 nan 0.000 0.229 133 P C -0.055 177.275 177.300 0.051 0.000 1.160 133 P CA 1.054 64.170 63.100 0.026 0.000 0.777 133 P CB 0.209 31.920 31.700 0.018 0.000 0.814 134 N N -0.361 118.369 118.700 0.051 0.000 2.270 134 N HA 0.051 4.792 4.740 0.001 0.000 0.198 134 N C -0.141 175.448 175.510 0.133 0.000 1.117 134 N CA -0.079 53.023 53.050 0.086 0.000 0.845 134 N CB -0.075 38.441 38.487 0.048 0.000 0.980 134 N HN -0.023 nan 8.380 nan 0.000 0.486 135 V N 0.661 120.620 119.914 0.076 0.000 2.555 135 V HA 0.401 4.522 4.120 0.001 0.000 0.302 135 V C -0.366 175.671 176.094 -0.096 0.000 1.038 135 V CA -0.825 61.483 62.300 0.013 0.000 0.887 135 V CB 1.774 33.594 31.823 -0.006 0.000 0.991 135 V HN 0.091 nan 8.190 nan 0.000 0.434 136 K N 4.089 124.302 120.400 -0.310 0.000 2.471 136 K HA 0.615 4.936 4.320 0.001 0.000 0.252 136 K C -1.505 174.754 176.600 -0.568 0.000 0.938 136 K CA -0.539 55.391 56.287 -0.594 0.000 0.796 136 K CB 1.630 33.384 32.500 -1.244 0.000 1.161 136 K HN 0.515 nan 8.250 nan 0.000 0.425 137 L N 5.518 126.475 121.223 -0.443 0.000 2.255 137 L HA 0.524 4.864 4.340 0.001 0.000 0.289 137 L C -1.505 175.159 176.870 -0.344 0.000 1.046 137 L CA 0.079 54.752 54.840 -0.278 0.000 0.816 137 L CB -0.037 41.951 42.059 -0.118 0.000 1.197 137 L HN 0.592 nan 8.230 nan 0.000 0.427 138 F N 5.368 125.295 119.950 -0.039 0.000 2.359 138 F HA 0.361 4.889 4.527 0.001 0.000 0.355 138 F C 0.539 176.379 175.800 0.067 0.000 1.132 138 F CA -0.868 57.154 58.000 0.037 0.000 1.246 138 F CB -0.419 38.563 39.000 -0.030 0.000 1.569 138 F HN 0.596 nan 8.300 nan 0.000 0.561 139 N N 0.918 119.747 118.700 0.215 0.000 2.445 139 N HA 0.418 5.159 4.740 0.001 0.000 0.264 139 N C 0.779 176.416 175.510 0.210 0.000 1.227 139 N CA 0.160 53.307 53.050 0.162 0.000 0.963 139 N CB 1.065 39.614 38.487 0.104 0.000 1.188 139 N HN 0.520 nan 8.380 nan 0.000 0.491 140 A N -1.604 121.305 122.820 0.148 0.000 2.847 140 A HA -0.118 4.203 4.320 0.001 0.000 0.263 140 A C -0.519 177.224 177.584 0.264 0.000 1.391 140 A CA 0.977 53.118 52.037 0.173 0.000 0.866 140 A CB -2.128 16.970 19.000 0.163 0.000 1.057 140 A HN 0.539 nan 8.150 nan 0.000 0.673 141 V N -0.667 119.352 119.914 0.175 0.000 2.531 141 V HA 0.745 4.866 4.120 0.001 0.000 0.301 141 V C 0.471 176.556 176.094 -0.015 0.000 1.034 141 V CA -0.353 62.008 62.300 0.101 0.000 0.865 141 V CB 1.677 33.538 31.823 0.063 0.000 0.995 141 V HN 1.422 nan 8.190 nan 0.000 0.424 142 A N 3.530 126.327 122.820 -0.038 0.000 2.303 142 A HA 0.879 5.200 4.320 0.001 0.000 0.317 142 A C 0.324 177.898 177.584 -0.017 0.000 1.149 142 A CA -0.235 51.746 52.037 -0.093 0.000 0.822 142 A CB 1.128 20.114 19.000 -0.023 0.000 1.131 142 A HN 1.380 nan 8.150 nan 0.000 0.493 143 A N 1.448 124.265 122.820 -0.006 0.000 2.310 143 A HA 0.449 4.770 4.320 0.001 0.000 0.300 143 A C 0.590 178.242 177.584 0.113 0.000 1.269 143 A CA -0.327 51.730 52.037 0.034 0.000 0.909 143 A CB -0.193 18.821 19.000 0.023 0.000 1.144 143 A HN 0.894 nan 8.150 nan 0.000 0.540 144 E N 1.075 121.341 120.200 0.110 0.000 2.318 144 E HA 0.006 4.357 4.350 0.001 0.000 0.193 144 E C -0.203 176.449 176.600 0.086 0.000 0.998 144 E CA 0.453 56.937 56.400 0.141 0.000 0.859 144 E CB 0.348 30.129 29.700 0.134 0.000 0.812 144 E HN 0.783 nan 8.360 nan 0.000 0.492 145 D N -1.240 119.193 120.400 0.054 0.000 2.738 145 D HA 0.304 4.944 4.640 0.001 0.000 0.308 145 D C -1.559 174.752 176.300 0.019 0.000 1.311 145 D CA -0.525 53.493 54.000 0.030 0.000 0.799 145 D CB 1.041 41.850 40.800 0.015 0.000 1.332 145 D HN -0.154 nan 8.370 nan 0.000 0.441 146 L N 0.854 122.084 121.223 0.012 0.000 2.334 146 L HA 0.586 4.927 4.340 0.001 0.000 0.270 146 L C 0.074 176.943 176.870 -0.001 0.000 1.018 146 L CA -1.004 53.840 54.840 0.007 0.000 0.811 146 L CB 1.636 43.700 42.059 0.009 0.000 1.271 146 L HN 0.315 nan 8.230 nan 0.000 0.443 147 I N 2.005 122.573 120.570 -0.004 0.000 2.325 147 I HA 0.305 4.476 4.170 0.001 0.000 0.291 147 I C -0.725 175.390 176.117 -0.004 0.000 1.019 147 I CA -0.450 60.846 61.300 -0.006 0.000 1.302 147 I CB 1.416 39.411 38.000 -0.010 0.000 1.401 147 I HN 0.163 nan 8.210 nan 0.000 0.485 148 V N 7.151 127.063 119.914 -0.005 0.000 2.482 148 V HA 0.372 4.493 4.120 0.001 0.000 0.295 148 V C -0.369 175.722 176.094 -0.005 0.000 1.026 148 V CA -0.797 61.501 62.300 -0.004 0.000 0.856 148 V CB 1.836 33.657 31.823 -0.004 0.000 1.001 148 V HN 0.643 nan 8.190 nan 0.000 0.424 149 K N 2.900 123.298 120.400 -0.005 0.000 2.463 149 K HA 0.588 4.909 4.320 0.001 0.000 0.255 149 K C 0.589 177.186 176.600 -0.004 0.000 0.942 149 K CA -0.417 55.867 56.287 -0.005 0.000 0.814 149 K CB 2.023 34.520 32.500 -0.005 0.000 1.122 149 K HN 1.030 nan 8.250 nan 0.000 0.425 150 G N 4.012 112.810 108.800 -0.005 0.000 2.372 150 G HA2 -0.317 3.644 3.960 0.001 0.000 0.297 150 G HA3 -0.317 3.644 3.960 0.001 0.000 0.297 150 G C 0.243 175.141 174.900 -0.004 0.000 1.005 150 G CA 0.452 45.550 45.100 -0.004 0.000 1.173 150 G HN 0.979 nan 8.290 nan 0.000 0.511 151 N N -1.662 117.035 118.700 -0.004 0.000 2.678 151 N HA -0.228 4.513 4.740 0.001 0.000 0.249 151 N C 0.605 176.114 175.510 -0.002 0.000 1.119 151 N CA 2.010 55.058 53.050 -0.004 0.000 0.718 151 N CB -0.236 38.248 38.487 -0.004 0.000 1.060 151 N HN 1.087 nan 8.380 nan 0.000 0.552 152 R N 0.142 120.641 120.500 -0.001 0.000 2.621 152 R HA 0.436 4.777 4.340 0.001 0.000 0.292 152 R C -0.551 175.749 176.300 0.001 0.000 0.969 152 R CA -0.548 55.552 56.100 0.000 0.000 0.887 152 R CB 1.435 31.736 30.300 0.000 0.000 1.180 152 R HN -0.126 nan 8.270 nan 0.000 0.450 153 V N 3.710 123.626 119.914 0.003 0.000 2.521 153 V HA 0.252 4.373 4.120 0.001 0.000 0.286 153 V C 1.056 177.152 176.094 0.004 0.000 1.034 153 V CA 0.689 62.991 62.300 0.004 0.000 1.045 153 V CB 1.315 33.143 31.823 0.007 0.000 0.974 153 V HN 1.046 nan 8.190 nan 0.000 0.480 154 G N 2.534 111.335 108.800 0.002 0.000 3.863 154 G HA2 0.622 4.583 3.960 0.001 0.000 0.290 154 G HA3 0.622 4.583 3.960 0.001 0.000 0.290 154 G C 0.343 175.243 174.900 0.000 0.000 1.018 154 G CA 0.441 45.541 45.100 0.001 0.000 0.824 154 G HN 1.329 nan 8.290 nan 0.000 0.507 155 G N -0.986 107.816 108.800 0.002 0.000 2.320 155 G HA2 0.449 4.409 3.960 0.001 0.000 0.274 155 G HA3 0.449 4.409 3.960 0.001 0.000 0.274 155 G C -1.157 173.742 174.900 -0.003 0.000 1.324 155 G CA 0.242 45.342 45.100 0.000 0.000 0.957 155 G HN 1.313 nan 8.290 nan 0.000 0.481 156 V N -2.803 117.104 119.914 -0.012 0.000 3.007 156 V HA 0.890 5.011 4.120 0.001 0.000 0.311 156 V C -0.189 175.887 176.094 -0.030 0.000 1.120 156 V CA -1.116 61.175 62.300 -0.014 0.000 0.980 156 V CB 1.658 33.474 31.823 -0.012 0.000 1.033 156 V HN 1.263 nan 8.190 nan 0.000 0.429 157 V N 2.936 122.838 119.914 -0.021 0.000 2.370 157 V HA 0.650 4.771 4.120 0.001 0.000 0.279 157 V C 0.619 176.695 176.094 -0.031 0.000 1.029 157 V CA 0.389 62.673 62.300 -0.027 0.000 0.870 157 V CB 1.201 33.019 31.823 -0.009 0.000 0.984 157 V HN 1.227 nan 8.190 nan 0.000 0.451 158 T N 1.799 116.310 114.554 -0.072 0.000 2.932 158 T HA 0.712 5.063 4.350 0.001 0.000 0.289 158 T C -0.556 174.074 174.700 -0.116 0.000 1.039 158 T CA -0.828 61.209 62.100 -0.105 0.000 1.024 158 T CB 2.489 71.239 68.868 -0.196 0.000 1.090 158 T HN 0.497 nan 8.240 nan 0.000 0.496 159 N N -0.811 117.820 118.700 -0.115 0.000 2.927 159 N HA 0.276 5.017 4.740 0.001 0.000 0.248 159 N C -1.674 173.756 175.510 -0.134 0.000 1.443 159 N CA -0.954 52.004 53.050 -0.154 0.000 0.870 159 N CB 1.410 39.914 38.487 0.028 0.000 1.444 159 N HN 0.822 nan 8.380 nan 0.000 0.519 160 W N 1.512 122.837 121.300 0.042 0.000 2.257 160 W HA 0.210 4.871 4.660 0.001 0.000 0.337 160 W C 1.690 178.232 176.519 0.037 0.000 1.321 160 W CA -0.233 57.132 57.345 0.034 0.000 1.267 160 W CB 0.241 29.713 29.460 0.021 0.000 1.187 160 W HN 0.670 nan 8.180 nan 0.000 0.565 161 A N 3.135 126.119 122.820 0.273 0.000 1.917 161 A HA -0.223 4.098 4.320 0.001 0.000 0.219 161 A C 1.853 179.565 177.584 0.214 0.000 1.182 161 A CA 1.458 53.609 52.037 0.190 0.000 0.633 161 A CB -0.651 18.404 19.000 0.091 0.000 0.819 161 A HN 0.779 nan 8.150 nan 0.000 0.448 162 L N -0.660 120.669 121.223 0.176 0.000 2.201 162 L HA -0.139 4.202 4.340 0.001 0.000 0.212 162 L C 2.421 179.334 176.870 0.072 0.000 1.105 162 L CA 0.707 55.615 54.840 0.114 0.000 0.775 162 L CB -0.362 41.733 42.059 0.061 0.000 0.913 162 L HN 0.265 nan 8.230 nan 0.000 0.440 163 V N -0.176 119.792 119.914 0.089 0.000 2.323 163 V HA -0.205 3.916 4.120 0.001 0.000 0.244 163 V C 2.708 178.632 176.094 -0.283 0.000 1.041 163 V CA 1.619 63.891 62.300 -0.046 0.000 1.025 163 V CB -0.737 31.132 31.823 0.077 0.000 0.656 163 V HN 0.460 nan 8.190 nan 0.000 0.451 164 A N -0.571 122.221 122.820 -0.047 0.000 2.024 164 A HA -0.260 4.061 4.320 0.001 0.000 0.220 164 A C 1.995 179.593 177.584 0.023 0.000 1.164 164 A CA 1.677 53.737 52.037 0.037 0.000 0.643 164 A CB -0.403 18.774 19.000 0.296 0.000 0.806 164 A HN 0.682 nan 8.150 nan 0.000 0.451 165 Q N -1.412 118.419 119.800 0.051 0.000 2.246 165 Q HA 0.164 4.504 4.340 0.001 0.000 0.202 165 Q C -0.078 175.988 176.000 0.110 0.000 0.883 165 Q CA 0.176 56.013 55.803 0.055 0.000 0.952 165 Q CB 0.125 28.929 28.738 0.111 0.000 1.078 165 Q HN 0.738 nan 8.270 nan 0.000 0.493 166 N N -1.232 117.486 118.700 0.030 0.000 2.217 166 N HA 0.056 4.797 4.740 0.001 0.000 0.239 166 N C 0.308 175.850 175.510 0.054 0.000 1.330 166 N CA -0.026 53.069 53.050 0.075 0.000 0.838 166 N CB 0.623 39.095 38.487 -0.025 0.000 1.287 166 N HN 0.126 nan 8.380 nan 0.000 0.498 167 H N -0.358 118.834 119.070 0.203 0.000 2.518 167 H HA -0.097 4.459 4.556 0.001 0.000 0.289 167 H C 1.217 176.637 175.328 0.154 0.000 1.051 167 H CA 1.302 57.432 56.048 0.136 0.000 1.280 167 H CB 0.066 29.888 29.762 0.100 0.000 1.380 167 H HN 0.694 nan 8.280 nan 0.000 0.566 168 H N -1.337 117.797 119.070 0.106 0.000 2.548 168 H HA 0.089 4.645 4.556 0.001 0.000 0.265 168 H C 1.558 176.910 175.328 0.040 0.000 0.969 168 H CA 1.026 57.112 56.048 0.063 0.000 1.155 168 H CB 0.327 30.114 29.762 0.042 0.000 1.394 168 H HN 0.186 nan 8.280 nan 0.000 0.570 169 T N -3.085 111.322 114.554 -0.245 0.000 3.003 169 T HA 0.180 4.531 4.350 0.001 0.000 0.261 169 T C 0.462 175.107 174.700 -0.092 0.000 1.003 169 T CA -0.519 61.434 62.100 -0.245 0.000 0.917 169 T CB 0.451 69.109 68.868 -0.350 0.000 1.084 169 T HN 0.198 nan 8.240 nan 0.000 0.522 170 Q N 0.881 120.662 119.800 -0.031 0.000 2.544 170 Q HA 0.571 4.912 4.340 0.001 0.000 0.291 170 Q C -0.738 175.284 176.000 0.038 0.000 1.068 170 Q CA -0.724 55.080 55.803 0.002 0.000 0.785 170 Q CB 1.856 30.598 28.738 0.007 0.000 1.481 170 Q HN 0.153 nan 8.270 nan 0.000 0.430 171 S N 0.349 116.070 115.700 0.035 0.000 2.560 171 S HA 0.039 4.510 4.470 0.001 0.000 0.276 171 S C 0.255 174.899 174.600 0.073 0.000 1.350 171 S CA -0.296 57.931 58.200 0.046 0.000 1.024 171 S CB 0.129 63.349 63.200 0.035 0.000 0.864 171 S HN 0.562 nan 8.310 nan 0.000 0.536 172 C N 2.788 122.132 119.300 0.072 0.000 2.679 172 C HA 0.221 4.682 4.460 0.001 0.000 0.417 172 C C 0.646 175.702 174.990 0.110 0.000 1.302 172 C CA -0.139 58.938 59.018 0.098 0.000 1.973 172 C CB -1.086 26.688 27.740 0.056 0.000 2.715 172 C HN 0.711 nan 8.230 nan 0.000 0.628 173 M N 2.831 122.533 119.600 0.171 0.000 1.980 173 M HA 0.197 4.678 4.480 0.001 0.000 0.282 173 M C -0.833 175.575 176.300 0.180 0.000 0.878 173 M CA -0.229 55.174 55.300 0.171 0.000 0.900 173 M CB 0.653 33.363 32.600 0.183 0.000 1.577 173 M HN 0.633 nan 8.290 nan 0.000 0.396 174 D N 4.699 125.157 120.400 0.097 0.000 2.419 174 D HA 0.174 4.814 4.640 0.001 0.000 0.236 174 D C -1.934 174.403 176.300 0.062 0.000 1.165 174 D CA -0.373 53.662 54.000 0.059 0.000 0.882 174 D CB 0.560 41.376 40.800 0.028 0.000 1.201 174 D HN 0.262 nan 8.370 nan 0.000 0.443 175 P HA 0.185 nan 4.420 nan 0.000 0.279 175 P C -0.211 177.064 177.300 -0.041 0.000 1.276 175 P CA -0.628 62.473 63.100 0.002 0.000 0.801 175 P CB 1.115 32.817 31.700 0.005 0.000 1.127 176 N N -1.134 117.512 118.700 -0.091 0.000 2.604 176 N HA 0.505 5.246 4.740 0.001 0.000 0.297 176 N C -1.214 174.237 175.510 -0.097 0.000 1.266 176 N CA -0.555 52.430 53.050 -0.108 0.000 0.961 176 N CB 1.123 39.504 38.487 -0.177 0.000 1.166 176 N HN 0.269 nan 8.380 nan 0.000 0.601 177 V N -1.757 118.097 119.914 -0.100 0.000 2.888 177 V HA 0.659 4.780 4.120 0.001 0.000 0.309 177 V C -0.832 175.206 176.094 -0.094 0.000 1.114 177 V CA -0.810 61.442 62.300 -0.080 0.000 0.940 177 V CB 1.741 33.532 31.823 -0.052 0.000 1.021 177 V HN 0.505 nan 8.190 nan 0.000 0.426 178 M N 2.655 122.206 119.600 -0.081 0.000 2.151 178 M HA 0.535 5.015 4.480 0.001 0.000 0.290 178 M C -0.631 175.649 176.300 -0.033 0.000 0.965 178 M CA -0.348 54.910 55.300 -0.070 0.000 0.930 178 M CB 2.263 34.803 32.600 -0.099 0.000 1.560 178 M HN 0.754 nan 8.290 nan 0.000 0.438 179 E N 2.095 122.282 120.200 -0.021 0.000 2.331 179 E HA 0.669 5.020 4.350 0.001 0.000 0.272 179 E C -0.581 176.022 176.600 0.006 0.000 1.036 179 E CA -0.326 56.068 56.400 -0.009 0.000 0.864 179 E CB 1.594 31.287 29.700 -0.012 0.000 1.035 179 E HN 0.726 nan 8.360 nan 0.000 0.408 180 A N 2.382 125.208 122.820 0.010 0.000 2.520 180 A HA 0.270 4.590 4.320 0.001 0.000 0.298 180 A C 0.221 177.814 177.584 0.015 0.000 1.051 180 A CA -0.708 51.342 52.037 0.021 0.000 0.690 180 A CB 1.352 20.370 19.000 0.031 0.000 1.281 180 A HN 0.601 nan 8.150 nan 0.000 0.402 181 K N 0.044 120.453 120.400 0.016 0.000 2.057 181 K HA 0.021 4.342 4.320 0.001 0.000 0.206 181 K C 0.025 176.634 176.600 0.015 0.000 1.050 181 K CA 1.615 57.910 56.287 0.012 0.000 0.935 181 K CB -0.017 32.489 32.500 0.011 0.000 0.715 181 K HN 0.586 nan 8.250 nan 0.000 0.439 182 I N 0.107 120.690 120.570 0.022 0.000 2.607 182 I HA 0.142 4.313 4.170 0.001 0.000 0.290 182 I C -1.542 174.592 176.117 0.029 0.000 1.129 182 I CA -0.879 60.434 61.300 0.023 0.000 1.042 182 I CB 2.219 40.233 38.000 0.022 0.000 1.242 182 I HN -0.331 nan 8.210 nan 0.000 0.421 183 V N 7.499 127.429 119.914 0.026 0.000 2.394 183 V HA 0.459 4.580 4.120 0.001 0.000 0.282 183 V C -0.453 175.659 176.094 0.030 0.000 1.031 183 V CA -0.675 61.642 62.300 0.029 0.000 0.881 183 V CB 1.566 33.403 31.823 0.024 0.000 0.982 183 V HN 0.466 nan 8.190 nan 0.000 0.451 184 V N 4.197 124.132 119.914 0.035 0.000 2.311 184 V HA 0.302 4.423 4.120 0.001 0.000 0.275 184 V C 0.426 176.542 176.094 0.036 0.000 1.022 184 V CA -0.153 62.168 62.300 0.035 0.000 0.830 184 V CB 1.477 33.323 31.823 0.040 0.000 1.012 184 V HN 0.861 nan 8.190 nan 0.000 0.452 185 S N 3.567 119.287 115.700 0.034 0.000 2.439 185 S HA 0.400 4.870 4.470 0.001 0.000 0.282 185 S C 0.503 175.126 174.600 0.040 0.000 1.170 185 S CA -0.445 57.778 58.200 0.037 0.000 1.054 185 S CB 0.503 63.725 63.200 0.037 0.000 0.956 185 S HN 0.785 nan 8.310 nan 0.000 0.490 186 S N 4.020 119.745 115.700 0.043 0.000 2.526 186 S HA 0.177 4.648 4.470 0.001 0.000 0.220 186 S C 0.226 174.854 174.600 0.047 0.000 1.159 186 S CA -0.549 57.678 58.200 0.045 0.000 1.196 186 S CB -0.156 63.072 63.200 0.047 0.000 1.225 186 S HN 0.759 nan 8.310 nan 0.000 0.432 187 C N 2.059 121.391 119.300 0.053 0.000 2.626 187 C HA 0.522 4.983 4.460 0.001 0.000 0.266 187 C C 1.848 176.873 174.990 0.058 0.000 1.317 187 C CA 0.259 59.313 59.018 0.059 0.000 1.716 187 C CB -1.770 26.018 27.740 0.079 0.000 1.819 187 C HN 0.996 nan 8.230 nan 0.000 0.578 188 G N 1.473 110.307 108.800 0.055 0.000 2.645 188 G HA2 -0.276 3.685 3.960 0.001 0.000 0.246 188 G HA3 -0.276 3.685 3.960 0.001 0.000 0.246 188 G C 0.144 175.098 174.900 0.089 0.000 1.322 188 G CA 0.826 45.956 45.100 0.050 0.000 0.898 188 G HN 0.806 nan 8.290 nan 0.000 0.573 189 H N -1.569 117.520 119.070 0.032 0.000 3.046 189 H HA 0.493 5.050 4.556 0.001 0.000 0.262 189 H C 0.409 175.761 175.328 0.039 0.000 1.044 189 H CA 0.465 56.531 56.048 0.030 0.000 1.209 189 H CB 0.473 30.241 29.762 0.010 0.000 1.507 189 H HN 0.412 nan 8.280 nan 0.000 0.507 190 D N 1.137 121.190 120.400 -0.579 0.000 2.264 190 D HA 0.431 5.072 4.640 0.001 0.000 0.249 190 D C 0.870 177.108 176.300 -0.103 0.000 1.070 190 D CA 1.488 55.223 54.000 -0.441 0.000 0.912 190 D CB 1.608 42.138 40.800 -0.450 0.000 1.193 190 D HN 0.720 nan 8.370 nan 0.000 0.427 191 G N 2.686 111.467 108.800 -0.031 0.000 2.757 191 G HA2 -0.164 3.796 3.960 0.001 0.000 0.638 191 G HA3 -0.164 3.796 3.960 0.001 0.000 0.638 191 G C -1.796 173.119 174.900 0.025 0.000 1.344 191 G CA -0.384 44.734 45.100 0.030 0.000 0.855 191 G HN 0.383 nan 8.290 nan 0.000 0.537 192 P HA 0.130 nan 4.420 nan 0.000 0.229 192 P C 1.214 178.383 177.300 -0.219 0.000 1.160 192 P CA 1.116 64.143 63.100 -0.122 0.000 0.777 192 P CB -0.002 31.584 31.700 -0.189 0.000 0.814 193 F N 0.259 120.217 119.950 0.013 0.000 2.727 193 F HA 0.312 4.840 4.527 0.001 0.000 0.302 193 F C 1.797 177.605 175.800 0.014 0.000 1.097 193 F CA -0.334 57.678 58.000 0.019 0.000 1.330 193 F CB -0.392 38.625 39.000 0.027 0.000 1.084 193 F HN -0.138 nan 8.300 nan 0.000 0.578 194 G N 0.244 109.130 108.800 0.143 0.000 2.321 194 G HA2 0.260 4.221 3.960 0.001 0.000 0.237 194 G HA3 0.260 4.221 3.960 0.001 0.000 0.237 194 G C 0.904 175.862 174.900 0.097 0.000 1.282 194 G CA 0.129 45.284 45.100 0.091 0.000 0.886 194 G HN 0.673 nan 8.290 nan 0.000 0.528 195 A N 1.710 124.587 122.820 0.096 0.000 2.826 195 A HA -0.214 4.106 4.320 0.001 0.000 0.274 195 A C 1.994 179.626 177.584 0.079 0.000 1.443 195 A CA 1.838 53.926 52.037 0.084 0.000 0.833 195 A CB -2.267 16.781 19.000 0.079 0.000 1.023 195 A HN 1.191 nan 8.150 nan 0.000 0.600 196 T N -0.612 114.005 114.554 0.106 0.000 2.653 196 T HA -0.130 4.221 4.350 0.001 0.000 0.268 196 T C 2.140 176.885 174.700 0.075 0.000 1.035 196 T CA 2.688 64.853 62.100 0.109 0.000 1.154 196 T CB -0.484 68.490 68.868 0.178 0.000 0.862 196 T HN 1.298 nan 8.240 nan 0.000 0.441 197 G N 1.192 110.032 108.800 0.068 0.000 2.404 197 G HA2 -0.150 3.811 3.960 0.001 0.000 0.215 197 G HA3 -0.150 3.811 3.960 0.001 0.000 0.215 197 G C 1.841 176.764 174.900 0.038 0.000 1.174 197 G CA 1.221 46.351 45.100 0.050 0.000 0.780 197 G HN 0.556 nan 8.290 nan 0.000 0.537 198 V N -0.895 119.043 119.914 0.039 0.000 2.453 198 V HA 0.047 4.168 4.120 0.001 0.000 0.247 198 V C 2.428 178.538 176.094 0.026 0.000 1.048 198 V CA 2.131 64.449 62.300 0.031 0.000 1.049 198 V CB -0.635 31.209 31.823 0.034 0.000 0.672 198 V HN 0.278 nan 8.190 nan 0.000 0.457 199 K N 0.316 120.734 120.400 0.031 0.000 2.103 199 K HA -0.185 4.136 4.320 0.001 0.000 0.207 199 K C 2.451 179.059 176.600 0.013 0.000 1.048 199 K CA 1.891 58.191 56.287 0.022 0.000 0.930 199 K CB -0.285 32.230 32.500 0.024 0.000 0.716 199 K HN 0.341 nan 8.250 nan 0.000 0.444 200 R N 1.517 122.028 120.500 0.019 0.000 2.075 200 R HA -0.009 4.332 4.340 0.001 0.000 0.232 200 R C 1.961 178.264 176.300 0.005 0.000 1.126 200 R CA 1.204 57.311 56.100 0.012 0.000 0.963 200 R CB -0.694 29.618 30.300 0.020 0.000 0.858 200 R HN 0.134 nan 8.270 nan 0.000 0.435 201 L N 0.656 121.884 121.223 0.007 0.000 2.051 201 L HA -0.263 4.078 4.340 0.001 0.000 0.214 201 L C 2.631 179.494 176.870 -0.012 0.000 1.076 201 L CA 1.924 56.764 54.840 -0.000 0.000 0.758 201 L CB -0.566 41.495 42.059 0.004 0.000 0.890 201 L HN 0.284 nan 8.230 nan 0.000 0.433 202 K N 0.194 120.586 120.400 -0.012 0.000 2.062 202 K HA -0.145 4.175 4.320 0.001 0.000 0.205 202 K C 2.280 178.862 176.600 -0.030 0.000 1.051 202 K CA 1.689 57.959 56.287 -0.029 0.000 0.941 202 K CB 0.022 32.508 32.500 -0.023 0.000 0.719 202 K HN 0.383 nan 8.250 nan 0.000 0.440 203 S N 1.184 116.873 115.700 -0.018 0.000 2.447 203 S HA -0.100 4.370 4.470 0.001 0.000 0.233 203 S C 1.904 176.491 174.600 -0.021 0.000 1.006 203 S CA 0.938 59.127 58.200 -0.019 0.000 0.957 203 S CB -0.613 62.579 63.200 -0.014 0.000 0.773 203 S HN 0.557 nan 8.310 nan 0.000 0.507 204 I N -2.546 118.013 120.570 -0.019 0.000 3.883 204 I HA 0.548 4.719 4.170 0.001 0.000 0.326 204 I C 1.295 177.398 176.117 -0.023 0.000 1.283 204 I CA 0.201 61.490 61.300 -0.018 0.000 1.161 204 I CB -0.423 37.569 38.000 -0.013 0.000 1.012 204 I HN 0.337 nan 8.210 nan 0.000 0.421 205 G N 1.912 110.693 108.800 -0.031 0.000 2.143 205 G HA2 -0.294 3.666 3.960 0.001 0.000 0.249 205 G HA3 -0.294 3.666 3.960 0.001 0.000 0.249 205 G C 0.661 175.539 174.900 -0.036 0.000 0.981 205 G CA 0.588 45.664 45.100 -0.040 0.000 0.665 205 G HN 0.435 nan 8.290 nan 0.000 0.528 206 M N -0.267 119.316 119.600 -0.027 0.000 2.388 206 M HA 0.313 4.793 4.480 0.001 0.000 0.265 206 M C 1.501 177.788 176.300 -0.022 0.000 1.088 206 M CA 1.268 56.556 55.300 -0.020 0.000 1.134 206 M CB 0.060 32.653 32.600 -0.011 0.000 1.384 206 M HN 0.596 nan 8.290 nan 0.000 0.447 207 I N -4.813 115.739 120.570 -0.030 0.000 3.108 207 I HA 0.380 4.551 4.170 0.001 0.000 0.312 207 I C -0.351 175.714 176.117 -0.086 0.000 1.095 207 I CA -0.936 60.343 61.300 -0.035 0.000 1.000 207 I CB 1.682 39.675 38.000 -0.011 0.000 1.229 207 I HN -0.184 nan 8.210 nan 0.000 0.454 208 D N -0.495 119.827 120.400 -0.130 0.000 2.422 208 D HA 0.181 4.821 4.640 0.001 0.000 0.218 208 D C -0.255 175.640 176.300 -0.676 0.000 1.047 208 D CA 0.807 54.587 54.000 -0.367 0.000 0.885 208 D CB 0.525 41.116 40.800 -0.349 0.000 1.035 208 D HN 0.474 nan 8.370 nan 0.000 0.502 209 H N -0.485 118.584 119.070 -0.000 0.000 2.974 209 H HA 0.377 4.934 4.556 0.001 0.000 0.366 209 H C -0.937 174.391 175.328 0.000 0.000 1.155 209 H CA -0.454 55.593 56.048 -0.001 0.000 1.186 209 H CB 2.487 32.248 29.762 -0.003 0.000 1.799 209 H HN -0.320 nan 8.280 nan 0.000 0.541 210 V N 4.299 124.282 119.914 0.115 0.000 2.380 210 V HA 0.107 4.228 4.120 0.001 0.000 0.268 210 V C -1.452 174.677 176.094 0.059 0.000 1.008 210 V CA -0.975 61.367 62.300 0.069 0.000 0.823 210 V CB 1.420 33.268 31.823 0.043 0.000 1.053 210 V HN 0.659 nan 8.190 nan 0.000 0.446 211 P HA 0.081 nan 4.420 nan 0.000 0.220 211 P C 0.796 178.102 177.300 0.009 0.000 1.148 211 P CA 1.481 64.594 63.100 0.022 0.000 0.803 211 P CB 0.330 32.030 31.700 -0.000 0.000 0.782 212 G N 0.865 109.670 108.800 0.009 0.000 2.712 212 G HA2 -0.096 3.864 3.960 0.001 0.000 0.686 212 G HA3 -0.096 3.864 3.960 0.001 0.000 0.686 212 G C -0.163 174.721 174.900 -0.027 0.000 1.321 212 G CA -0.344 44.754 45.100 -0.003 0.000 0.813 212 G HN 0.493 nan 8.290 nan 0.000 0.599 213 M N 0.178 119.747 119.600 -0.052 0.000 2.252 213 M HA 0.502 4.982 4.480 0.001 0.000 0.333 213 M C 0.518 176.770 176.300 -0.079 0.000 1.111 213 M CA 0.146 55.396 55.300 -0.084 0.000 1.140 213 M CB 0.477 32.982 32.600 -0.158 0.000 1.538 213 M HN 0.554 nan 8.290 nan 0.000 0.448 214 K N 1.696 122.052 120.400 -0.073 0.000 2.399 214 K HA 0.705 5.026 4.320 0.001 0.000 0.247 214 K C 0.089 176.643 176.600 -0.075 0.000 1.036 214 K CA -0.633 55.616 56.287 -0.063 0.000 0.977 214 K CB 0.926 33.395 32.500 -0.051 0.000 1.272 214 K HN 0.870 nan 8.250 nan 0.000 0.501 215 A N 0.759 123.541 122.820 -0.062 0.000 2.310 215 A HA 0.190 4.511 4.320 0.001 0.000 0.260 215 A C -0.288 177.256 177.584 -0.067 0.000 1.112 215 A CA -0.287 51.713 52.037 -0.063 0.000 0.804 215 A CB 0.025 18.996 19.000 -0.049 0.000 1.081 215 A HN 0.635 nan 8.150 nan 0.000 0.499 216 L N 0.458 121.641 121.223 -0.066 0.000 2.380 216 L HA 0.432 4.772 4.340 0.001 0.000 0.273 216 L C -0.763 176.071 176.870 -0.059 0.000 1.138 216 L CA 0.136 54.934 54.840 -0.070 0.000 0.832 216 L CB 0.617 42.633 42.059 -0.071 0.000 1.124 216 L HN 0.765 nan 8.230 nan 0.000 0.454 217 D N 4.404 124.767 120.400 -0.062 0.000 2.312 217 D HA 0.129 4.770 4.640 0.001 0.000 0.229 217 D C 0.375 176.641 176.300 -0.057 0.000 1.337 217 D CA -0.363 53.605 54.000 -0.053 0.000 0.964 217 D CB 0.829 41.601 40.800 -0.045 0.000 1.456 217 D HN 0.556 nan 8.370 nan 0.000 0.547 218 M N 1.278 120.842 119.600 -0.061 0.000 2.117 218 M HA -0.103 4.377 4.480 0.001 0.000 0.262 218 M C 1.577 177.844 176.300 -0.054 0.000 1.065 218 M CA 1.091 56.351 55.300 -0.067 0.000 1.114 218 M CB -0.133 32.421 32.600 -0.075 0.000 1.361 218 M HN 0.334 nan 8.290 nan 0.000 0.408 219 N N -0.309 118.364 118.700 -0.045 0.000 2.188 219 N HA -0.094 4.647 4.740 0.001 0.000 0.184 219 N C 1.650 177.141 175.510 -0.032 0.000 1.018 219 N CA 1.720 54.749 53.050 -0.034 0.000 0.858 219 N CB -0.288 38.182 38.487 -0.028 0.000 0.989 219 N HN 0.358 nan 8.380 nan 0.000 0.426 220 T N 1.080 115.613 114.554 -0.034 0.000 2.812 220 T HA 0.044 4.395 4.350 0.001 0.000 0.264 220 T C 2.063 176.741 174.700 -0.037 0.000 1.042 220 T CA 1.072 63.152 62.100 -0.032 0.000 1.140 220 T CB -0.155 68.693 68.868 -0.033 0.000 0.870 220 T HN 0.281 nan 8.240 nan 0.000 0.445 221 A N 1.716 124.509 122.820 -0.046 0.000 1.873 221 A HA -0.100 4.221 4.320 0.001 0.000 0.215 221 A C 2.229 179.784 177.584 -0.049 0.000 1.186 221 A CA 1.360 53.366 52.037 -0.051 0.000 0.616 221 A CB -0.445 18.515 19.000 -0.066 0.000 0.823 221 A HN 0.498 nan 8.150 nan 0.000 0.442 222 E N -0.270 119.900 120.200 -0.050 0.000 2.072 222 E HA -0.163 4.188 4.350 0.001 0.000 0.190 222 E C 1.441 178.019 176.600 -0.037 0.000 0.982 222 E CA 1.124 57.495 56.400 -0.048 0.000 0.803 222 E CB -0.229 29.441 29.700 -0.050 0.000 0.755 222 E HN 0.515 nan 8.360 nan 0.000 0.453 223 D N 0.765 121.147 120.400 -0.030 0.000 2.117 223 D HA -0.124 4.517 4.640 0.001 0.000 0.197 223 D C 1.858 178.144 176.300 -0.024 0.000 0.987 223 D CA 1.286 55.271 54.000 -0.024 0.000 0.829 223 D CB -0.251 40.538 40.800 -0.019 0.000 0.961 223 D HN 0.140 nan 8.370 nan 0.000 0.460 224 A N 0.898 123.703 122.820 -0.026 0.000 1.902 224 A HA -0.140 4.180 4.320 0.001 0.000 0.217 224 A C 2.137 179.706 177.584 -0.023 0.000 1.181 224 A CA 0.836 52.859 52.037 -0.024 0.000 0.623 224 A CB -0.469 18.515 19.000 -0.026 0.000 0.818 224 A HN 0.108 nan 8.150 nan 0.000 0.443 225 I N 0.021 120.574 120.570 -0.029 0.000 2.226 225 I HA -0.171 4.000 4.170 0.001 0.000 0.245 225 I C 2.528 178.631 176.117 -0.024 0.000 1.100 225 I CA 1.127 62.410 61.300 -0.027 0.000 1.374 225 I CB -1.360 36.620 38.000 -0.033 0.000 1.057 225 I HN 0.138 nan 8.210 nan 0.000 0.413 226 V N 0.960 120.857 119.914 -0.027 0.000 2.295 226 V HA -0.253 3.867 4.120 0.001 0.000 0.246 226 V C 2.759 178.842 176.094 -0.019 0.000 1.049 226 V CA 1.915 64.199 62.300 -0.027 0.000 1.024 226 V CB -0.818 30.986 31.823 -0.031 0.000 0.648 226 V HN 0.390 nan 8.190 nan 0.000 0.447 227 R N -0.084 120.406 120.500 -0.017 0.000 2.091 227 R HA -0.137 4.204 4.340 0.001 0.000 0.238 227 R C 2.106 178.401 176.300 -0.009 0.000 1.136 227 R CA 1.677 57.770 56.100 -0.012 0.000 0.959 227 R CB -0.228 30.066 30.300 -0.011 0.000 0.856 227 R HN 0.469 nan 8.270 nan 0.000 0.437 228 L N 0.412 121.629 121.223 -0.010 0.000 2.492 228 L HA 0.064 4.405 4.340 0.001 0.000 0.223 228 L C 0.517 177.386 176.870 -0.003 0.000 1.132 228 L CA 0.076 54.913 54.840 -0.005 0.000 0.850 228 L CB 0.042 42.097 42.059 -0.006 0.000 0.966 228 L HN 0.045 nan 8.230 nan 0.000 0.454 229 T N 2.877 117.428 114.554 -0.005 0.000 2.867 229 T HA 0.251 4.602 4.350 0.001 0.000 0.297 229 T C 0.173 174.874 174.700 0.001 0.000 0.989 229 T CA 0.154 62.254 62.100 -0.002 0.000 1.159 229 T CB 0.149 69.013 68.868 -0.006 0.000 0.928 229 T HN 0.428 nan 8.240 nan 0.000 0.538 230 R N 1.608 122.112 120.500 0.005 0.000 2.741 230 R HA 0.306 4.647 4.340 0.001 0.000 0.276 230 R C -1.442 174.863 176.300 0.010 0.000 1.028 230 R CA -1.052 55.052 56.100 0.006 0.000 0.865 230 R CB 1.034 31.338 30.300 0.006 0.000 1.268 230 R HN 0.481 nan 8.270 nan 0.000 0.475 231 E N 1.177 121.383 120.200 0.009 0.000 2.029 231 E HA 0.122 4.472 4.350 0.001 0.000 0.276 231 E C 0.276 176.882 176.600 0.010 0.000 1.163 231 E CA -0.274 56.133 56.400 0.010 0.000 0.909 231 E CB 1.004 30.709 29.700 0.010 0.000 1.046 231 E HN 0.461 nan 8.360 nan 0.000 0.406 232 V N 4.570 124.490 119.914 0.011 0.000 2.488 232 V HA -0.091 4.029 4.120 0.001 0.000 0.246 232 V C 0.838 176.937 176.094 0.010 0.000 1.046 232 V CA 1.312 63.619 62.300 0.011 0.000 1.053 232 V CB 0.058 31.890 31.823 0.014 0.000 0.679 232 V HN 0.622 nan 8.190 nan 0.000 0.458 233 V N -4.693 115.227 119.914 0.009 0.000 3.130 233 V HA 0.641 4.762 4.120 0.001 0.000 0.310 233 V C -3.095 173.004 176.094 0.007 0.000 1.158 233 V CA -2.936 59.368 62.300 0.007 0.000 1.029 233 V CB 1.518 33.344 31.823 0.005 0.000 1.057 233 V HN 0.018 nan 8.190 nan 0.000 0.436 234 P HA 0.350 nan 4.420 nan 0.000 0.263 234 P C 0.897 178.200 177.300 0.006 0.000 1.195 234 P CA 1.939 65.042 63.100 0.005 0.000 0.762 234 P CB 0.598 32.300 31.700 0.003 0.000 0.799 235 G N 2.479 111.283 108.800 0.008 0.000 2.175 235 G HA2 -0.270 3.691 3.960 0.001 0.000 0.244 235 G HA3 -0.270 3.691 3.960 0.001 0.000 0.244 235 G C -0.026 174.882 174.900 0.013 0.000 0.982 235 G CA 0.110 45.216 45.100 0.010 0.000 0.641 235 G HN 0.586 nan 8.290 nan 0.000 0.527 236 M N 0.920 120.528 119.600 0.013 0.000 2.165 236 M HA 0.682 5.163 4.480 0.001 0.000 0.283 236 M C -0.839 175.471 176.300 0.017 0.000 0.978 236 M CA -0.838 54.471 55.300 0.016 0.000 0.948 236 M CB 1.239 33.848 32.600 0.016 0.000 1.599 236 M HN 0.081 nan 8.290 nan 0.000 0.450 237 I N 4.657 125.238 120.570 0.019 0.000 2.396 237 I HA 0.439 4.610 4.170 0.001 0.000 0.292 237 I C -0.597 175.533 176.117 0.022 0.000 0.999 237 I CA -0.750 60.561 61.300 0.019 0.000 1.310 237 I CB 1.664 39.676 38.000 0.020 0.000 1.404 237 I HN 0.369 nan 8.210 nan 0.000 0.496 238 V N 4.664 124.590 119.914 0.020 0.000 2.513 238 V HA 0.591 4.712 4.120 0.001 0.000 0.299 238 V C -0.041 176.065 176.094 0.020 0.000 1.035 238 V CA -0.374 61.940 62.300 0.023 0.000 0.889 238 V CB 1.815 33.652 31.823 0.023 0.000 0.988 238 V HN 0.818 nan 8.190 nan 0.000 0.440 239 T N 2.233 116.801 114.554 0.024 0.000 2.864 239 T HA 0.742 5.093 4.350 0.001 0.000 0.299 239 T C 0.050 174.764 174.700 0.024 0.000 1.166 239 T CA 0.856 62.968 62.100 0.019 0.000 1.007 239 T CB 1.420 70.300 68.868 0.021 0.000 1.219 239 T HN 1.920 nan 8.240 nan 0.000 0.506 240 G N 2.860 111.670 108.800 0.016 0.000 2.598 240 G HA2 -0.199 3.761 3.960 0.001 0.000 0.244 240 G HA3 -0.199 3.761 3.960 0.001 0.000 0.244 240 G C 0.880 175.793 174.900 0.023 0.000 1.302 240 G CA 0.238 45.350 45.100 0.020 0.000 0.903 240 G HN 0.715 nan 8.290 nan 0.000 0.575 241 M N 0.488 120.113 119.600 0.041 0.000 2.446 241 M HA -0.006 4.475 4.480 0.001 0.000 0.263 241 M C 2.200 178.542 176.300 0.070 0.000 1.066 241 M CA 1.975 57.312 55.300 0.061 0.000 1.087 241 M CB -1.167 31.518 32.600 0.143 0.000 1.406 241 M HN 0.761 nan 8.290 nan 0.000 0.459 242 E N -0.034 120.205 120.200 0.066 0.000 2.153 242 E HA -0.140 4.211 4.350 0.001 0.000 0.194 242 E C 1.887 178.510 176.600 0.039 0.000 0.988 242 E CA 0.921 57.357 56.400 0.060 0.000 0.811 242 E CB 0.250 29.984 29.700 0.056 0.000 0.746 242 E HN 0.255 nan 8.360 nan 0.000 0.466 243 V N 1.105 121.035 119.914 0.027 0.000 2.324 243 V HA -0.324 3.797 4.120 0.001 0.000 0.250 243 V C 2.389 178.488 176.094 0.007 0.000 1.060 243 V CA 1.956 64.265 62.300 0.014 0.000 1.042 243 V CB -0.788 31.038 31.823 0.005 0.000 0.650 243 V HN 0.428 nan 8.190 nan 0.000 0.450 244 A N -0.835 121.985 122.820 0.001 0.000 1.969 244 A HA -0.154 4.167 4.320 0.001 0.000 0.218 244 A C 2.210 179.787 177.584 -0.011 0.000 1.169 244 A CA 1.345 53.372 52.037 -0.017 0.000 0.635 244 A CB -0.317 18.657 19.000 -0.043 0.000 0.810 244 A HN 0.553 nan 8.150 nan 0.000 0.445 245 E N -0.266 119.940 120.200 0.010 0.000 2.047 245 E HA -0.157 4.193 4.350 0.001 0.000 0.191 245 E C 1.989 178.602 176.600 0.022 0.000 0.987 245 E CA 1.202 57.613 56.400 0.019 0.000 0.799 245 E CB -0.391 29.337 29.700 0.047 0.000 0.752 245 E HN 0.737 nan 8.360 nan 0.000 0.449 246 I N 1.211 121.796 120.570 0.025 0.000 2.315 246 I HA -0.215 3.955 4.170 0.001 0.000 0.248 246 I C 1.037 177.170 176.117 0.026 0.000 1.117 246 I CA 1.400 62.717 61.300 0.029 0.000 1.404 246 I CB 0.195 38.212 38.000 0.028 0.000 1.071 246 I HN -0.103 nan 8.210 nan 0.000 0.419 247 D N 0.582 120.990 120.400 0.013 0.000 2.367 247 D HA 0.141 4.782 4.640 0.001 0.000 0.207 247 D C 1.322 177.620 176.300 -0.005 0.000 1.034 247 D CA 0.956 54.959 54.000 0.006 0.000 0.861 247 D CB 0.492 41.293 40.800 0.001 0.000 0.943 247 D HN 0.484 nan 8.370 nan 0.000 0.515 248 G N 1.270 110.065 108.800 -0.009 0.000 2.225 248 G HA2 -0.161 3.800 3.960 0.001 0.000 0.264 248 G HA3 -0.161 3.800 3.960 0.001 0.000 0.264 248 G C 0.423 175.305 174.900 -0.029 0.000 1.060 248 G CA 0.269 45.357 45.100 -0.020 0.000 0.833 248 G HN 0.551 nan 8.290 nan 0.000 0.498 249 A N 0.083 122.884 122.820 -0.031 0.000 2.304 249 A HA 0.854 5.175 4.320 0.001 0.000 0.271 249 A C -1.401 176.152 177.584 -0.052 0.000 1.091 249 A CA -1.246 50.768 52.037 -0.037 0.000 0.812 249 A CB 0.700 19.680 19.000 -0.034 0.000 1.056 249 A HN 0.215 nan 8.150 nan 0.000 0.489 250 P HA 0.166 nan 4.420 nan 0.000 0.269 250 P C -0.389 176.861 177.300 -0.083 0.000 1.215 250 P CA -0.081 62.979 63.100 -0.066 0.000 0.780 250 P CB 0.411 32.076 31.700 -0.057 0.000 0.898 251 R N 3.249 123.687 120.500 -0.103 0.000 2.546 251 R HA 0.488 4.828 4.340 0.001 0.000 0.266 251 R C 0.860 177.095 176.300 -0.108 0.000 1.086 251 R CA -0.582 55.443 56.100 -0.125 0.000 1.160 251 R CB 0.320 30.514 30.300 -0.176 0.000 1.138 251 R HN 0.392 nan 8.270 nan 0.000 0.567 252 M N -0.704 118.825 119.600 -0.119 0.000 2.304 252 M HA 0.255 4.735 4.480 0.001 0.000 0.281 252 M C 0.556 176.774 176.300 -0.137 0.000 1.014 252 M CA 0.909 56.137 55.300 -0.120 0.000 1.054 252 M CB -0.252 32.273 32.600 -0.125 0.000 1.551 252 M HN 0.959 nan 8.290 nan 0.000 0.548 253 G N 2.956 111.670 108.800 -0.143 0.000 2.547 253 G HA2 -0.244 3.717 3.960 0.001 0.000 0.271 253 G HA3 -0.244 3.717 3.960 0.001 0.000 0.271 253 G C -2.400 172.375 174.900 -0.209 0.000 1.209 253 G CA 0.065 45.083 45.100 -0.138 0.000 0.959 253 G HN 0.435 nan 8.290 nan 0.000 0.563 254 P HA 0.345 nan 4.420 nan 0.000 0.218 254 P C -0.226 176.976 177.300 -0.163 0.000 1.793 254 P CA 0.933 63.934 63.100 -0.165 0.000 0.941 254 P CB 0.213 31.891 31.700 -0.036 0.000 1.919 255 T N -0.664 113.687 114.554 -0.339 0.000 2.900 255 T HA 0.550 4.901 4.350 0.001 0.000 0.303 255 T C -0.555 173.926 174.700 -0.366 0.000 1.142 255 T CA -0.314 61.673 62.100 -0.188 0.000 1.007 255 T CB 0.883 69.686 68.868 -0.108 0.000 1.156 255 T HN -0.152 nan 8.240 nan 0.000 0.490 256 F N 1.166 121.061 119.950 -0.091 0.000 2.767 256 F HA 0.330 4.858 4.527 0.001 0.000 0.323 256 F C 2.222 177.937 175.800 -0.142 0.000 1.091 256 F CA -0.057 57.865 58.000 -0.129 0.000 1.192 256 F CB 0.312 39.194 39.000 -0.197 0.000 1.056 256 F HN 0.716 nan 8.300 nan 0.000 0.571 257 G N 0.582 109.400 108.800 0.031 0.000 2.476 257 G HA2 -0.276 3.685 3.960 0.001 0.000 0.218 257 G HA3 -0.276 3.685 3.960 0.001 0.000 0.218 257 G C 1.918 176.792 174.900 -0.045 0.000 1.164 257 G CA 1.095 46.188 45.100 -0.011 0.000 0.768 257 G HN 0.374 nan 8.290 nan 0.000 0.560 258 A N 0.303 123.092 122.820 -0.052 0.000 1.972 258 A HA 0.024 4.345 4.320 0.001 0.000 0.219 258 A C 2.443 179.992 177.584 -0.058 0.000 1.169 258 A CA 1.972 53.974 52.037 -0.059 0.000 0.635 258 A CB -0.304 18.660 19.000 -0.061 0.000 0.810 258 A HN 0.307 nan 8.150 nan 0.000 0.446 259 M N -0.902 118.671 119.600 -0.045 0.000 2.117 259 M HA -0.086 4.395 4.480 0.001 0.000 0.262 259 M C 2.289 178.572 176.300 -0.028 0.000 1.065 259 M CA 1.526 56.818 55.300 -0.014 0.000 1.114 259 M CB -1.340 31.283 32.600 0.038 0.000 1.361 259 M HN 0.454 nan 8.290 nan 0.000 0.408 260 M N -0.341 119.220 119.600 -0.065 0.000 2.086 260 M HA -0.197 4.284 4.480 0.001 0.000 0.261 260 M C 2.041 178.129 176.300 -0.353 0.000 1.067 260 M CA 1.283 56.478 55.300 -0.175 0.000 1.116 260 M CB -0.410 32.096 32.600 -0.156 0.000 1.348 260 M HN 0.121 nan 8.290 nan 0.000 0.407 261 I N -0.656 119.764 120.570 -0.250 0.000 2.286 261 I HA -0.182 3.989 4.170 0.001 0.000 0.245 261 I C 2.671 178.702 176.117 -0.143 0.000 1.104 261 I CA 1.216 62.381 61.300 -0.225 0.000 1.397 261 I CB -1.464 36.456 38.000 -0.133 0.000 1.072 261 I HN 0.311 nan 8.210 nan 0.000 0.417 262 S N 1.202 116.845 115.700 -0.094 0.000 2.359 262 S HA -0.150 4.321 4.470 0.001 0.000 0.224 262 S C 2.174 176.747 174.600 -0.046 0.000 1.035 262 S CA 1.859 60.027 58.200 -0.054 0.000 1.018 262 S CB -0.617 62.563 63.200 -0.033 0.000 0.876 262 S HN 0.512 nan 8.310 nan 0.000 0.448 263 G N 0.196 108.966 108.800 -0.051 0.000 2.402 263 G HA2 -0.211 3.749 3.960 0.001 0.000 0.216 263 G HA3 -0.211 3.749 3.960 0.001 0.000 0.216 263 G C 1.412 176.299 174.900 -0.022 0.000 1.162 263 G CA 0.906 45.999 45.100 -0.011 0.000 0.777 263 G HN 0.627 nan 8.290 nan 0.000 0.539 264 Q N 0.084 119.817 119.800 -0.112 0.000 2.096 264 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 264 Q C 2.478 178.460 176.000 -0.029 0.000 0.982 264 Q CA 1.768 57.522 55.803 -0.082 0.000 0.850 264 Q CB -0.183 28.415 28.738 -0.234 0.000 0.901 264 Q HN 0.521 nan 8.270 nan 0.000 0.422 265 K N -0.414 119.960 120.400 -0.045 0.000 2.057 265 K HA -0.169 4.152 4.320 0.001 0.000 0.207 265 K C 1.932 178.530 176.600 -0.003 0.000 1.049 265 K CA 1.201 57.476 56.287 -0.020 0.000 0.931 265 K CB -0.223 32.262 32.500 -0.025 0.000 0.714 265 K HN 0.263 nan 8.250 nan 0.000 0.440 266 A N 0.755 123.575 122.820 0.000 0.000 1.933 266 A HA -0.087 4.234 4.320 0.001 0.000 0.218 266 A C 2.341 179.938 177.584 0.022 0.000 1.175 266 A CA 1.917 53.961 52.037 0.013 0.000 0.628 266 A CB -1.172 17.838 19.000 0.018 0.000 0.814 266 A HN 0.565 nan 8.150 nan 0.000 0.444 267 G N -1.216 107.602 108.800 0.030 0.000 2.418 267 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 267 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 267 G C 1.555 176.472 174.900 0.028 0.000 1.158 267 G CA 0.962 46.085 45.100 0.039 0.000 0.771 267 G HN 0.460 nan 8.290 nan 0.000 0.545 268 Q N 0.037 119.851 119.800 0.023 0.000 2.167 268 Q HA 0.090 4.431 4.340 0.001 0.000 0.202 268 Q C 2.764 178.772 176.000 0.014 0.000 0.970 268 Q CA 0.575 56.389 55.803 0.018 0.000 0.855 268 Q CB -0.341 28.407 28.738 0.016 0.000 0.911 268 Q HN 0.504 nan 8.270 nan 0.000 0.438 269 L N 0.056 121.286 121.223 0.013 0.000 2.131 269 L HA -0.164 4.176 4.340 0.001 0.000 0.210 269 L C 2.380 179.259 176.870 0.014 0.000 1.092 269 L CA 1.091 55.938 54.840 0.012 0.000 0.759 269 L CB -0.537 41.528 42.059 0.011 0.000 0.903 269 L HN 0.112 nan 8.230 nan 0.000 0.435 270 A N -0.065 122.765 122.820 0.018 0.000 1.897 270 A HA -0.110 4.211 4.320 0.001 0.000 0.215 270 A C 2.235 179.829 177.584 0.017 0.000 1.181 270 A CA 1.119 53.167 52.037 0.020 0.000 0.620 270 A CB -0.565 18.451 19.000 0.026 0.000 0.821 270 A HN 0.328 nan 8.150 nan 0.000 0.443 271 L N -0.554 120.678 121.223 0.016 0.000 2.046 271 L HA -0.207 4.134 4.340 0.001 0.000 0.208 271 L C 2.615 179.490 176.870 0.009 0.000 1.077 271 L CA 1.948 56.795 54.840 0.012 0.000 0.747 271 L CB -0.387 41.678 42.059 0.010 0.000 0.896 271 L HN 0.470 nan 8.230 nan 0.000 0.432 272 K N 0.418 120.824 120.400 0.010 0.000 2.057 272 K HA -0.197 4.124 4.320 0.001 0.000 0.207 272 K C 2.098 178.702 176.600 0.007 0.000 1.049 272 K CA 1.430 57.722 56.287 0.008 0.000 0.931 272 K CB -0.124 32.380 32.500 0.008 0.000 0.714 272 K HN 0.266 nan 8.250 nan 0.000 0.440 273 A N 0.817 123.642 122.820 0.009 0.000 2.019 273 A HA -0.062 4.258 4.320 0.001 0.000 0.219 273 A C 1.886 179.475 177.584 0.008 0.000 1.164 273 A CA 1.072 53.114 52.037 0.009 0.000 0.644 273 A CB -0.391 18.615 19.000 0.011 0.000 0.805 273 A HN 0.346 nan 8.150 nan 0.000 0.449 274 L N -1.220 120.008 121.223 0.008 0.000 2.591 274 L HA 0.187 4.527 4.340 0.001 0.000 0.228 274 L C 1.538 178.411 176.870 0.004 0.000 1.133 274 L CA 0.485 55.329 54.840 0.007 0.000 0.880 274 L CB -0.214 41.850 42.059 0.008 0.000 1.033 274 L HN 0.560 nan 8.230 nan 0.000 0.450 275 G N 0.691 109.493 108.800 0.004 0.000 2.160 275 G HA2 -0.251 3.709 3.960 0.001 0.000 0.244 275 G HA3 -0.251 3.709 3.960 0.001 0.000 0.244 275 G C -0.067 174.835 174.900 0.002 0.000 1.022 275 G CA -0.057 45.044 45.100 0.003 0.000 0.741 275 G HN 0.231 nan 8.290 nan 0.000 0.508 276 L N -0.550 120.675 121.223 0.003 0.000 2.313 276 L HA 0.576 4.917 4.340 0.001 0.000 0.268 276 L C -1.975 174.897 176.870 0.003 0.000 1.010 276 L CA -2.759 52.083 54.840 0.002 0.000 0.814 276 L CB 1.551 43.611 42.059 0.002 0.000 1.304 276 L HN -0.171 nan 8.230 nan 0.000 0.441 277 P HA 0.062 nan 4.420 nan 0.000 0.266 277 P C -1.589 175.714 177.300 0.005 0.000 1.195 277 P CA 0.131 63.233 63.100 0.003 0.000 0.768 277 P CB 0.237 31.939 31.700 0.002 0.000 0.838 278 N N 0.060 118.764 118.700 0.007 0.000 2.823 278 N HA 0.501 5.242 4.740 0.001 0.000 0.251 278 N C -0.210 175.306 175.510 0.010 0.000 1.392 278 N CA -0.953 52.102 53.050 0.009 0.000 0.864 278 N CB 0.401 38.893 38.487 0.009 0.000 1.481 278 N HN 0.083 nan 8.380 nan 0.000 0.508 279 A N 0.151 122.978 122.820 0.013 0.000 2.167 279 A HA 0.121 4.442 4.320 0.001 0.000 0.214 279 A C 1.412 179.002 177.584 0.010 0.000 1.151 279 A CA 0.511 52.556 52.037 0.014 0.000 0.735 279 A CB -0.720 18.291 19.000 0.018 0.000 0.802 279 A HN 0.646 nan 8.150 nan 0.000 0.467 280 I N 0.271 120.847 120.570 0.009 0.000 2.286 280 I HA -0.125 4.046 4.170 0.001 0.000 0.245 280 I C 1.369 177.490 176.117 0.006 0.000 1.104 280 I CA 1.307 62.611 61.300 0.007 0.000 1.397 280 I CB -1.251 36.752 38.000 0.006 0.000 1.072 280 I HN 0.200 nan 8.210 nan 0.000 0.417 281 D N 0.545 120.949 120.400 0.006 0.000 2.277 281 D HA 0.060 4.701 4.640 0.001 0.000 0.208 281 D C 1.714 178.018 176.300 0.006 0.000 0.962 281 D CA 1.114 55.118 54.000 0.006 0.000 0.865 281 D CB 0.056 40.859 40.800 0.006 0.000 0.939 281 D HN 0.435 nan 8.370 nan 0.000 0.510 282 G N 0.500 109.304 108.800 0.007 0.000 2.153 282 G HA2 -0.318 3.643 3.960 0.001 0.000 0.252 282 G HA3 -0.318 3.643 3.960 0.001 0.000 0.252 282 G C 1.108 176.013 174.900 0.007 0.000 0.994 282 G CA 1.139 46.243 45.100 0.008 0.000 0.698 282 G HN 0.419 nan 8.290 nan 0.000 0.521 283 T N -1.998 112.560 114.554 0.007 0.000 3.129 283 T HA 0.499 4.850 4.350 0.001 0.000 0.251 283 T C 1.498 176.202 174.700 0.006 0.000 1.117 283 T CA 0.449 62.552 62.100 0.006 0.000 1.034 283 T CB 0.663 69.534 68.868 0.005 0.000 0.968 283 T HN 0.536 nan 8.240 nan 0.000 0.526 284 L N 0.000 121.228 121.223 0.008 0.000 2.949 284 L HA 0.000 4.341 4.340 0.001 0.000 0.249 284 L CA 0.000 54.845 54.840 0.008 0.000 0.813 284 L CB 0.000 42.066 42.059 0.011 0.000 0.961 284 L HN 0.000 nan 8.230 nan 0.000 0.502