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 3f9h_1_B DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICTAEDML DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSA LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.686 174.600 0.143 0.000 1.055 1 S CA 0.000 58.288 58.200 0.146 0.000 1.107 1 S CB 0.000 63.323 63.200 0.206 0.000 0.593 2 G N 0.838 109.735 108.800 0.162 0.000 2.744 2 G HA2 0.219 4.186 3.960 0.012 0.000 0.211 2 G HA3 0.219 4.186 3.960 0.012 0.000 0.211 2 G C -0.183 174.860 174.900 0.237 0.000 1.143 2 G CA 0.412 45.600 45.100 0.147 0.000 0.788 2 G HN 0.499 nan 8.290 nan 0.000 0.534 3 F N 0.434 120.419 119.950 0.058 0.000 2.745 3 F HA 0.608 5.143 4.527 0.013 0.000 0.343 3 F C -0.331 175.564 175.800 0.157 0.000 1.196 3 F CA -1.488 56.528 58.000 0.027 0.000 1.021 3 F CB 1.479 40.429 39.000 -0.083 0.000 1.297 3 F HN -0.224 nan 8.300 nan 0.000 0.486 4 R N 3.483 123.913 120.500 -0.117 0.000 2.308 4 R HA 0.253 4.600 4.340 0.012 0.000 0.305 4 R C -0.337 176.015 176.300 0.087 0.000 1.053 4 R CA -0.421 55.685 56.100 0.010 0.000 0.957 4 R CB 0.763 31.037 30.300 -0.044 0.000 1.022 4 R HN 0.477 nan 8.270 nan 0.000 0.461 5 K N 4.514 125.033 120.400 0.198 0.000 2.228 5 K HA 0.107 4.434 4.320 0.012 0.000 0.284 5 K C -0.561 175.975 176.600 -0.108 0.000 1.088 5 K CA 0.293 56.576 56.287 -0.006 0.000 0.941 5 K CB 0.220 32.569 32.500 -0.252 0.000 1.158 5 K HN 0.486 nan 8.250 nan 0.000 0.438 6 M N 3.524 123.047 119.600 -0.128 0.000 2.157 6 M HA 0.277 4.764 4.480 0.012 0.000 0.354 6 M C 0.125 176.250 176.300 -0.292 0.000 1.170 6 M CA -0.629 54.562 55.300 -0.182 0.000 1.060 6 M CB 1.701 34.189 32.600 -0.187 0.000 1.615 6 M HN 0.530 nan 8.290 nan 0.000 0.460 7 A N 3.104 125.790 122.820 -0.224 0.000 2.346 7 A HA 0.597 4.924 4.320 0.012 0.000 0.252 7 A C -0.588 176.846 177.584 -0.250 0.000 1.089 7 A CA -0.286 51.607 52.037 -0.240 0.000 0.797 7 A CB 0.233 19.164 19.000 -0.116 0.000 1.047 7 A HN 0.678 nan 8.150 nan 0.000 0.494 8 F N 0.252 120.166 119.950 -0.060 0.000 2.410 8 F HA 0.366 4.899 4.527 0.010 0.000 0.334 8 F C -1.691 174.186 175.800 0.128 0.000 1.134 8 F CA -1.601 56.430 58.000 0.052 0.000 1.227 8 F CB 0.178 39.254 39.000 0.126 0.000 1.194 8 F HN 0.289 nan 8.300 nan 0.000 0.571 9 P HA 0.001 nan 4.420 nan 0.000 0.261 9 P C 0.185 177.623 177.300 0.230 0.000 1.203 9 P CA 0.222 63.445 63.100 0.204 0.000 0.767 9 P CB 0.407 32.196 31.700 0.148 0.000 0.785 10 S N 1.666 117.491 115.700 0.208 0.000 2.701 10 S HA 0.032 4.509 4.470 0.012 0.000 0.220 10 S C 1.963 176.590 174.600 0.045 0.000 0.954 10 S CA 0.329 58.643 58.200 0.190 0.000 0.936 10 S CB -0.786 62.549 63.200 0.226 0.000 0.777 10 S HN 0.461 nan 8.310 nan 0.000 0.518 11 G N 2.723 111.548 108.800 0.041 0.000 2.459 11 G HA2 -0.183 3.784 3.960 0.012 0.000 0.217 11 G HA3 -0.183 3.784 3.960 0.012 0.000 0.217 11 G C 1.451 176.334 174.900 -0.028 0.000 1.183 11 G CA 0.509 45.617 45.100 0.014 0.000 0.776 11 G HN 0.570 nan 8.290 nan 0.000 0.552 12 K N -0.097 120.266 120.400 -0.061 0.000 2.442 12 K HA 0.047 4.375 4.320 0.012 0.000 0.198 12 K C 2.136 178.663 176.600 -0.123 0.000 1.044 12 K CA 0.592 56.827 56.287 -0.088 0.000 0.948 12 K CB 0.132 32.571 32.500 -0.103 0.000 0.762 12 K HN 0.320 nan 8.250 nan 0.000 0.472 13 V N 0.166 119.967 119.914 -0.189 0.000 3.085 13 V HA -0.048 4.079 4.120 0.012 0.000 0.245 13 V C 1.689 177.756 176.094 -0.045 0.000 1.114 13 V CA 0.640 62.837 62.300 -0.172 0.000 1.108 13 V CB 0.056 31.576 31.823 -0.505 0.000 0.798 13 V HN 0.194 nan 8.190 nan 0.000 0.471 14 E N 1.306 121.491 120.200 -0.024 0.000 2.097 14 E HA -0.206 4.151 4.350 0.012 0.000 0.196 14 E C 2.146 178.766 176.600 0.033 0.000 1.000 14 E CA 1.510 57.926 56.400 0.026 0.000 0.804 14 E CB -0.362 29.360 29.700 0.036 0.000 0.740 14 E HN 0.619 nan 8.360 nan 0.000 0.454 15 G N -0.487 108.320 108.800 0.012 0.000 2.776 15 G HA2 -0.156 3.811 3.960 0.012 0.000 0.209 15 G HA3 -0.156 3.811 3.960 0.012 0.000 0.209 15 G C 1.023 175.927 174.900 0.007 0.000 1.145 15 G CA 0.300 45.406 45.100 0.009 0.000 0.791 15 G HN 0.281 nan 8.290 nan 0.000 0.530 16 C N 0.567 119.881 119.300 0.023 0.000 2.974 16 C HA 0.457 4.924 4.460 0.012 0.000 0.282 16 C C 0.419 175.473 174.990 0.106 0.000 1.292 16 C CA -0.821 58.218 59.018 0.035 0.000 1.710 16 C CB -0.903 26.839 27.740 0.002 0.000 2.036 16 C HN 0.238 nan 8.230 nan 0.000 0.629 17 M N 2.173 121.838 119.600 0.108 0.000 2.264 17 M HA 0.566 5.053 4.480 0.012 0.000 0.352 17 M C -0.109 176.263 176.300 0.121 0.000 1.173 17 M CA -0.073 55.290 55.300 0.105 0.000 1.075 17 M CB 0.904 33.556 32.600 0.087 0.000 1.621 17 M HN 0.174 nan 8.290 nan 0.000 0.457 18 V N 1.417 121.383 119.914 0.087 0.000 3.167 18 V HA 0.746 4.873 4.120 0.012 0.000 0.310 18 V C -1.024 175.073 176.094 0.005 0.000 1.207 18 V CA -1.064 61.261 62.300 0.042 0.000 1.059 18 V CB 2.019 33.841 31.823 -0.002 0.000 1.079 18 V HN 0.888 nan 8.190 nan 0.000 0.446 19 Q N 0.682 120.467 119.800 -0.024 0.000 2.309 19 Q HA 0.824 5.171 4.340 0.012 0.000 0.264 19 Q C -1.669 174.305 176.000 -0.044 0.000 1.008 19 Q CA -0.838 54.945 55.803 -0.033 0.000 0.853 19 Q CB 2.338 31.052 28.738 -0.041 0.000 1.314 19 Q HN 0.640 nan 8.270 nan 0.000 0.448 20 V N 2.528 122.424 119.914 -0.031 0.000 2.376 20 V HA 0.379 4.506 4.120 0.012 0.000 0.287 20 V C -0.594 175.506 176.094 0.010 0.000 1.015 20 V CA -0.509 61.783 62.300 -0.013 0.000 0.834 20 V CB 1.619 33.432 31.823 -0.016 0.000 1.001 20 V HN 0.918 nan 8.190 nan 0.000 0.428 21 T N 3.728 118.294 114.554 0.020 0.000 2.779 21 T HA 0.396 4.753 4.350 0.012 0.000 0.280 21 T C -0.606 174.097 174.700 0.006 0.000 0.987 21 T CA -0.306 61.794 62.100 0.000 0.000 0.966 21 T CB 1.214 70.066 68.868 -0.027 0.000 0.933 21 T HN 0.751 nan 8.240 nan 0.000 0.442 22 C N 4.060 123.343 119.300 -0.029 0.000 2.407 22 C HA 0.723 5.190 4.460 0.012 0.000 0.328 22 C C 1.302 176.221 174.990 -0.117 0.000 1.137 22 C CA 0.809 59.756 59.018 -0.118 0.000 1.390 22 C CB -1.190 26.500 27.740 -0.084 0.000 1.989 22 C HN 1.230 nan 8.230 nan 0.000 0.432 23 G N 5.392 114.114 108.800 -0.130 0.000 2.720 23 G HA2 -0.333 3.634 3.960 0.012 0.000 0.293 23 G HA3 -0.333 3.634 3.960 0.012 0.000 0.293 23 G C 0.980 175.836 174.900 -0.073 0.000 1.256 23 G CA 1.357 46.397 45.100 -0.100 0.000 0.974 23 G HN 1.581 nan 8.290 nan 0.000 0.551 24 T N -2.088 112.426 114.554 -0.066 0.000 2.969 24 T HA 0.396 4.753 4.350 0.012 0.000 0.250 24 T C 1.134 175.801 174.700 -0.056 0.000 1.021 24 T CA 1.444 63.511 62.100 -0.055 0.000 1.003 24 T CB 0.067 68.906 68.868 -0.047 0.000 1.040 24 T HN 0.926 nan 8.240 nan 0.000 0.492 25 T N 3.356 117.872 114.554 -0.063 0.000 2.888 25 T HA 0.462 4.819 4.350 0.012 0.000 0.301 25 T C -0.468 174.198 174.700 -0.056 0.000 1.001 25 T CA 0.051 62.109 62.100 -0.069 0.000 1.147 25 T CB 0.780 69.594 68.868 -0.091 0.000 0.931 25 T HN 0.288 nan 8.240 nan 0.000 0.541 26 T N 4.166 118.687 114.554 -0.056 0.000 2.991 26 T HA 0.616 4.973 4.350 0.012 0.000 0.303 26 T C -0.911 173.764 174.700 -0.042 0.000 1.015 26 T CA -0.806 61.266 62.100 -0.047 0.000 1.007 26 T CB 0.892 69.725 68.868 -0.058 0.000 1.034 26 T HN 0.542 nan 8.240 nan 0.000 0.446 27 L N 0.510 121.717 121.223 -0.026 0.000 2.630 27 L HA 0.717 5.064 4.340 0.012 0.000 0.258 27 L C -0.625 176.240 176.870 -0.008 0.000 1.072 27 L CA -1.237 53.597 54.840 -0.009 0.000 0.885 27 L CB 0.709 42.774 42.059 0.011 0.000 1.502 27 L HN 0.314 nan 8.230 nan 0.000 0.406 28 N N -0.158 118.546 118.700 0.007 0.000 2.482 28 N HA 0.575 5.322 4.740 0.012 0.000 0.260 28 N C -0.315 175.191 175.510 -0.006 0.000 1.236 28 N CA 0.355 53.412 53.050 0.011 0.000 0.938 28 N CB 1.338 39.850 38.487 0.042 0.000 1.128 28 N HN 0.980 nan 8.380 nan 0.000 0.448 29 G N 0.007 108.807 108.800 0.000 0.000 2.612 29 G HA2 0.495 4.462 3.960 0.012 0.000 0.298 29 G HA3 0.495 4.462 3.960 0.012 0.000 0.298 29 G C -1.222 173.695 174.900 0.029 0.000 1.336 29 G CA -0.594 44.503 45.100 -0.005 0.000 0.953 29 G HN 0.413 nan 8.290 nan 0.000 0.482 30 L N 1.783 123.031 121.223 0.041 0.000 2.264 30 L HA 0.382 4.729 4.340 0.012 0.000 0.287 30 L C -0.951 176.025 176.870 0.177 0.000 1.039 30 L CA -0.960 53.905 54.840 0.042 0.000 0.829 30 L CB 0.789 42.780 42.059 -0.113 0.000 1.211 30 L HN 0.626 nan 8.230 nan 0.000 0.427 31 W N 7.960 129.224 121.300 -0.059 0.000 2.357 31 W HA 0.467 5.135 4.660 0.013 0.000 0.317 31 W C -1.581 174.900 176.519 -0.062 0.000 1.101 31 W CA -1.037 56.272 57.345 -0.060 0.000 1.380 31 W CB 0.435 29.863 29.460 -0.053 0.000 1.266 31 W HN 0.253 nan 8.180 nan 0.000 0.419 32 L N 8.540 129.838 121.223 0.125 0.000 2.372 32 L HA 0.232 4.579 4.340 0.012 0.000 0.274 32 L C 0.431 177.299 176.870 -0.003 0.000 0.988 32 L CA -0.771 54.005 54.840 -0.107 0.000 0.833 32 L CB 1.719 43.617 42.059 -0.268 0.000 1.236 32 L HN 0.427 nan 8.230 nan 0.000 0.410 33 D N 1.836 122.165 120.400 -0.119 0.000 4.134 33 D HA -0.278 4.369 4.640 0.012 0.000 0.141 33 D C 0.390 176.766 176.300 0.126 0.000 0.779 33 D CA 2.121 56.110 54.000 -0.019 0.000 1.126 33 D CB -0.353 40.500 40.800 0.088 0.000 0.523 33 D HN 0.904 nan 8.370 nan 0.000 0.513 34 D N 0.927 121.437 120.400 0.183 0.000 2.643 34 D HA 0.218 4.865 4.640 0.012 0.000 0.244 34 D C -0.518 175.863 176.300 0.134 0.000 1.257 34 D CA 0.003 54.148 54.000 0.241 0.000 0.831 34 D CB 0.019 40.899 40.800 0.134 0.000 1.043 34 D HN 0.193 nan 8.370 nan 0.000 0.488 35 T N -0.559 114.070 114.554 0.126 0.000 2.916 35 T HA 0.422 4.779 4.350 0.012 0.000 0.298 35 T C -0.513 174.073 174.700 -0.190 0.000 1.031 35 T CA -0.642 61.373 62.100 -0.142 0.000 0.993 35 T CB 2.474 71.144 68.868 -0.331 0.000 1.045 35 T HN -0.108 nan 8.240 nan 0.000 0.454 36 V N 3.557 123.278 119.914 -0.320 0.000 2.347 36 V HA 0.381 4.508 4.120 0.012 0.000 0.280 36 V C -1.102 174.774 176.094 -0.362 0.000 1.021 36 V CA -0.912 61.235 62.300 -0.255 0.000 0.847 36 V CB 0.237 31.915 31.823 -0.242 0.000 0.990 36 V HN 0.815 nan 8.190 nan 0.000 0.444 37 Y N 4.196 124.446 120.300 -0.085 0.000 2.350 37 Y HA 0.595 5.152 4.550 0.011 0.000 0.340 37 Y C 0.580 176.398 175.900 -0.136 0.000 1.006 37 Y CA -0.476 57.549 58.100 -0.125 0.000 1.166 37 Y CB 1.351 39.710 38.460 -0.169 0.000 1.168 37 Y HN 0.846 nan 8.280 nan 0.000 0.502 38 C N 3.160 122.451 119.300 -0.015 0.000 3.173 38 C HA 0.710 5.177 4.460 0.012 0.000 0.310 38 C C -3.043 171.885 174.990 -0.104 0.000 1.306 38 C CA -2.910 56.068 59.018 -0.066 0.000 1.426 38 C CB 1.926 29.626 27.740 -0.067 0.000 1.800 38 C HN 0.518 nan 8.230 nan 0.000 0.470 39 P HA 0.204 nan 4.420 nan 0.000 0.266 39 P C 0.600 177.852 177.300 -0.080 0.000 1.195 39 P CA 0.151 63.008 63.100 -0.404 0.000 0.768 39 P CB 0.437 31.619 31.700 -0.864 0.000 0.838 40 R N 3.168 123.642 120.500 -0.044 0.000 2.189 40 R HA -0.134 4.213 4.340 0.012 0.000 0.218 40 R C 1.660 178.115 176.300 0.258 0.000 1.074 40 R CA 1.321 57.440 56.100 0.032 0.000 0.991 40 R CB -1.137 29.073 30.300 -0.149 0.000 0.883 40 R HN 0.633 nan 8.270 nan 0.000 0.457 41 H N -0.618 118.523 119.070 0.119 0.000 2.567 41 H HA 0.074 4.637 4.556 0.012 0.000 0.276 41 H C 1.617 177.036 175.328 0.152 0.000 1.016 41 H CA 0.286 56.512 56.048 0.297 0.000 1.186 41 H CB 0.249 30.145 29.762 0.224 0.000 1.351 41 H HN 0.099 nan 8.280 nan 0.000 0.605 42 V N 2.047 122.092 119.914 0.217 0.000 2.427 42 V HA -0.207 3.920 4.120 0.012 0.000 0.248 42 V C 2.240 178.363 176.094 0.050 0.000 1.051 42 V CA 1.696 64.026 62.300 0.051 0.000 1.048 42 V CB -0.473 31.408 31.823 0.096 0.000 0.666 42 V HN 0.727 nan 8.190 nan 0.000 0.456 43 I N -1.277 119.374 120.570 0.135 0.000 2.830 43 I HA -0.003 4.174 4.170 0.012 0.000 0.263 43 I C 1.111 177.232 176.117 0.007 0.000 1.230 43 I CA 0.166 61.513 61.300 0.078 0.000 1.480 43 I CB -1.120 36.967 38.000 0.144 0.000 1.095 43 I HN 0.183 nan 8.210 nan 0.000 0.455 44 C N 2.730 122.036 119.300 0.010 0.000 2.539 44 C HA 0.425 4.892 4.460 0.012 0.000 0.392 44 C C 1.347 176.293 174.990 -0.073 0.000 1.269 44 C CA -0.363 58.620 59.018 -0.058 0.000 2.250 44 C CB 0.536 28.239 27.740 -0.060 0.000 2.584 44 C HN 0.547 nan 8.230 nan 0.000 0.589 45 T N 0.412 114.922 114.554 -0.073 0.000 2.862 45 T HA 0.474 4.831 4.350 0.012 0.000 0.276 45 T C 1.207 175.871 174.700 -0.059 0.000 0.974 45 T CA -0.079 61.981 62.100 -0.066 0.000 0.966 45 T CB 0.853 69.686 68.868 -0.057 0.000 1.072 45 T HN 0.770 nan 8.240 nan 0.000 0.538 46 A N -0.285 122.506 122.820 -0.048 0.000 1.948 46 A HA -0.144 4.183 4.320 0.012 0.000 0.220 46 A C 2.240 179.808 177.584 -0.026 0.000 1.177 46 A CA 1.921 53.938 52.037 -0.033 0.000 0.636 46 A CB -0.992 17.994 19.000 -0.024 0.000 0.815 46 A HN 0.990 nan 8.150 nan 0.000 0.449 47 E N -0.534 119.647 120.200 -0.031 0.000 2.112 47 E HA -0.175 4.182 4.350 0.012 0.000 0.190 47 E C 0.967 177.544 176.600 -0.038 0.000 0.979 47 E CA 0.989 57.371 56.400 -0.029 0.000 0.814 47 E CB -0.140 29.543 29.700 -0.030 0.000 0.762 47 E HN 0.521 nan 8.360 nan 0.000 0.460 48 D N 0.173 120.540 120.400 -0.055 0.000 2.310 48 D HA -0.104 4.543 4.640 0.012 0.000 0.212 48 D C 1.685 177.934 176.300 -0.084 0.000 0.965 48 D CA 0.527 54.479 54.000 -0.080 0.000 0.879 48 D CB 0.105 40.841 40.800 -0.106 0.000 0.921 48 D HN 0.254 nan 8.370 nan 0.000 0.510 49 M N 0.141 119.714 119.600 -0.045 0.000 2.476 49 M HA -0.021 4.466 4.480 0.012 0.000 0.262 49 M C 2.106 178.413 176.300 0.010 0.000 1.079 49 M CA 0.429 55.726 55.300 -0.004 0.000 1.104 49 M CB -0.522 32.096 32.600 0.030 0.000 1.409 49 M HN 0.073 nan 8.290 nan 0.000 0.467 50 L N -0.148 121.072 121.223 -0.005 0.000 2.017 50 L HA -0.156 4.191 4.340 0.012 0.000 0.208 50 L C 0.835 177.705 176.870 0.001 0.000 1.073 50 L CA 1.017 55.858 54.840 0.003 0.000 0.745 50 L CB -0.513 41.544 42.059 -0.004 0.000 0.894 50 L HN 0.331 nan 8.230 nan 0.000 0.432 51 N N -0.533 118.154 118.700 -0.021 0.000 2.701 51 N HA 0.228 4.975 4.740 0.012 0.000 0.258 51 N C -2.841 172.628 175.510 -0.068 0.000 1.262 51 N CA -1.291 51.745 53.050 -0.023 0.000 0.780 51 N CB 1.089 39.567 38.487 -0.015 0.000 1.380 51 N HN -0.185 nan 8.380 nan 0.000 0.548 52 P HA 0.330 nan 4.420 nan 0.000 0.297 52 P C -0.949 176.190 177.300 -0.268 0.000 1.331 52 P CA -0.391 62.527 63.100 -0.303 0.000 0.803 52 P CB 0.757 32.108 31.700 -0.583 0.000 0.929 53 N N 2.916 121.499 118.700 -0.194 0.000 2.645 53 N HA 0.084 4.831 4.740 0.012 0.000 0.233 53 N C 0.470 175.941 175.510 -0.065 0.000 1.058 53 N CA -0.232 52.778 53.050 -0.068 0.000 0.942 53 N CB 0.129 38.601 38.487 -0.025 0.000 1.210 53 N HN 0.265 nan 8.380 nan 0.000 0.512 54 Y N 1.641 121.967 120.300 0.043 0.000 2.145 54 Y HA -0.193 4.364 4.550 0.012 0.000 0.286 54 Y C 2.283 178.214 175.900 0.053 0.000 1.145 54 Y CA 1.344 59.477 58.100 0.055 0.000 1.148 54 Y CB 0.188 38.689 38.460 0.069 0.000 0.981 54 Y HN 0.544 nan 8.280 nan 0.000 0.507 55 E N -0.038 120.284 120.200 0.203 0.000 2.118 55 E HA -0.259 4.098 4.350 0.012 0.000 0.195 55 E C 1.417 178.067 176.600 0.085 0.000 0.992 55 E CA 1.512 57.987 56.400 0.126 0.000 0.804 55 E CB -0.587 29.170 29.700 0.094 0.000 0.741 55 E HN 0.471 nan 8.360 nan 0.000 0.458 56 D N 0.865 121.300 120.400 0.059 0.000 2.178 56 D HA -0.052 4.595 4.640 0.012 0.000 0.202 56 D C 2.117 178.428 176.300 0.018 0.000 0.974 56 D CA 0.676 54.692 54.000 0.027 0.000 0.841 56 D CB 0.083 40.887 40.800 0.006 0.000 0.953 56 D HN 0.232 nan 8.370 nan 0.000 0.478 57 L N -0.220 121.014 121.223 0.017 0.000 2.253 57 L HA -0.002 4.345 4.340 0.012 0.000 0.205 57 L C 2.355 179.249 176.870 0.040 0.000 1.078 57 L CA 0.080 54.921 54.840 0.001 0.000 0.805 57 L CB -0.168 41.863 42.059 -0.046 0.000 0.963 57 L HN 0.040 nan 8.230 nan 0.000 0.459 58 L N 0.178 121.462 121.223 0.101 0.000 2.141 58 L HA -0.147 4.200 4.340 0.012 0.000 0.209 58 L C 2.239 179.193 176.870 0.139 0.000 1.094 58 L CA 1.505 56.435 54.840 0.150 0.000 0.763 58 L CB -0.331 41.856 42.059 0.214 0.000 0.908 58 L HN 0.118 nan 8.230 nan 0.000 0.437 59 I N -0.208 120.424 120.570 0.104 0.000 2.454 59 I HA -0.216 3.961 4.170 0.012 0.000 0.254 59 I C 2.270 178.417 176.117 0.050 0.000 1.156 59 I CA 1.272 62.625 61.300 0.088 0.000 1.433 59 I CB -0.359 37.677 38.000 0.059 0.000 1.082 59 I HN 0.252 nan 8.210 nan 0.000 0.432 60 R N 0.383 120.894 120.500 0.018 0.000 2.323 60 R HA 0.043 4.390 4.340 0.012 0.000 0.198 60 R C 0.241 176.503 176.300 -0.063 0.000 0.988 60 R CA 0.339 56.428 56.100 -0.018 0.000 1.041 60 R CB -0.159 30.124 30.300 -0.028 0.000 0.926 60 R HN 0.167 nan 8.270 nan 0.000 0.476 61 K N 0.723 121.081 120.400 -0.071 0.000 2.238 61 K HA 0.376 4.704 4.320 0.012 0.000 0.239 61 K C 0.099 176.580 176.600 -0.197 0.000 0.987 61 K CA -0.430 55.734 56.287 -0.205 0.000 0.857 61 K CB 1.997 34.328 32.500 -0.282 0.000 1.154 61 K HN -0.009 nan 8.250 nan 0.000 0.439 62 S N -0.625 114.850 115.700 -0.376 0.000 2.732 62 S HA 0.318 4.795 4.470 0.012 0.000 0.293 62 S C 0.621 175.053 174.600 -0.280 0.000 1.159 62 S CA -0.731 57.291 58.200 -0.298 0.000 0.847 62 S CB 0.971 63.914 63.200 -0.429 0.000 1.169 62 S HN 0.430 nan 8.310 nan 0.000 0.501 63 N N 1.709 120.373 118.700 -0.059 0.000 2.060 63 N HA -0.196 4.551 4.740 0.012 0.000 0.195 63 N C 1.531 177.086 175.510 0.075 0.000 1.028 63 N CA 2.439 55.543 53.050 0.090 0.000 0.861 63 N CB -1.182 37.371 38.487 0.111 0.000 1.029 63 N HN 0.975 nan 8.380 nan 0.000 0.428 64 H N -1.007 118.080 119.070 0.029 0.000 2.561 64 H HA 0.254 4.817 4.556 0.012 0.000 0.278 64 H C 1.066 176.326 175.328 -0.114 0.000 1.014 64 H CA 0.854 56.889 56.048 -0.022 0.000 1.211 64 H CB -0.563 29.180 29.762 -0.032 0.000 1.365 64 H HN -0.032 nan 8.280 nan 0.000 0.594 65 S N -0.133 115.323 115.700 -0.406 0.000 2.660 65 S HA 0.095 4.572 4.470 0.012 0.000 0.228 65 S C -0.704 173.415 174.600 -0.801 0.000 0.966 65 S CA 0.029 57.871 58.200 -0.597 0.000 0.940 65 S CB -0.483 62.190 63.200 -0.877 0.000 0.773 65 S HN 0.313 nan 8.310 nan 0.000 0.535 66 F N 0.837 120.725 119.950 -0.104 0.000 2.539 66 F HA 0.428 4.962 4.527 0.012 0.000 0.328 66 F C -0.353 175.397 175.800 -0.082 0.000 1.148 66 F CA -0.963 56.975 58.000 -0.104 0.000 0.940 66 F CB 1.197 40.116 39.000 -0.136 0.000 1.194 66 F HN -0.078 nan 8.300 nan 0.000 0.438 67 L N 6.185 127.454 121.223 0.077 0.000 2.270 67 L HA 0.632 4.979 4.340 0.012 0.000 0.286 67 L C -0.807 176.058 176.870 -0.008 0.000 1.059 67 L CA -0.752 54.096 54.840 0.014 0.000 0.839 67 L CB 0.211 42.261 42.059 -0.015 0.000 1.221 67 L HN 0.481 nan 8.230 nan 0.000 0.431 68 V N 2.313 122.197 119.914 -0.050 0.000 2.483 68 V HA 0.600 4.728 4.120 0.012 0.000 0.295 68 V C -0.550 175.457 176.094 -0.145 0.000 1.035 68 V CA -0.570 61.659 62.300 -0.119 0.000 0.896 68 V CB 1.495 33.197 31.823 -0.202 0.000 0.986 68 V HN 0.854 nan 8.190 nan 0.000 0.447 69 Q N 2.749 122.470 119.800 -0.133 0.000 2.263 69 Q HA 0.695 5.042 4.340 0.012 0.000 0.262 69 Q C -0.999 174.956 176.000 -0.075 0.000 0.984 69 Q CA -0.556 55.185 55.803 -0.104 0.000 0.813 69 Q CB 2.102 30.803 28.738 -0.061 0.000 1.299 69 Q HN 1.207 nan 8.270 nan 0.000 0.428 70 A N 3.105 125.887 122.820 -0.063 0.000 2.341 70 A HA 0.694 5.021 4.320 0.012 0.000 0.326 70 A C 0.859 178.479 177.584 0.059 0.000 1.402 70 A CA 0.603 52.666 52.037 0.045 0.000 0.957 70 A CB -0.095 19.005 19.000 0.167 0.000 1.151 70 A HN 1.138 nan 8.150 nan 0.000 0.533 71 G N 2.915 111.744 108.800 0.048 0.000 2.620 71 G HA2 -0.393 3.574 3.960 0.012 0.000 0.315 71 G HA3 -0.393 3.574 3.960 0.012 0.000 0.315 71 G C 0.934 175.847 174.900 0.023 0.000 1.179 71 G CA 0.718 45.843 45.100 0.041 0.000 0.971 71 G HN 0.673 nan 8.290 nan 0.000 0.544 72 N N 0.343 119.059 118.700 0.026 0.000 2.415 72 N HA 0.127 4.874 4.740 0.012 0.000 0.174 72 N C 0.994 176.510 175.510 0.010 0.000 1.048 72 N CA 0.857 53.917 53.050 0.015 0.000 0.895 72 N CB 0.388 38.886 38.487 0.019 0.000 1.036 72 N HN 0.420 nan 8.380 nan 0.000 0.449 73 V N 3.039 122.965 119.914 0.021 0.000 2.529 73 V HA -0.008 4.119 4.120 0.012 0.000 0.292 73 V C 0.558 176.638 176.094 -0.025 0.000 1.028 73 V CA 0.188 62.496 62.300 0.014 0.000 1.074 73 V CB 0.865 32.720 31.823 0.052 0.000 0.958 73 V HN 0.150 nan 8.190 nan 0.000 0.481 74 Q N 3.621 123.398 119.800 -0.038 0.000 2.241 74 Q HA 0.482 4.829 4.340 0.012 0.000 0.254 74 Q C -1.117 174.822 176.000 -0.103 0.000 0.917 74 Q CA -0.792 54.970 55.803 -0.068 0.000 0.919 74 Q CB 2.182 30.892 28.738 -0.046 0.000 1.237 74 Q HN 0.470 nan 8.270 nan 0.000 0.434 75 L N 2.460 123.583 121.223 -0.167 0.000 2.296 75 L HA 0.361 4.708 4.340 0.012 0.000 0.286 75 L C 0.022 176.799 176.870 -0.154 0.000 1.023 75 L CA -0.347 54.355 54.840 -0.229 0.000 0.812 75 L CB 1.355 43.135 42.059 -0.466 0.000 1.223 75 L HN 0.388 nan 8.230 nan 0.000 0.421 76 R N 2.777 123.213 120.500 -0.106 0.000 2.248 76 R HA 0.412 4.759 4.340 0.012 0.000 0.328 76 R C -0.912 175.347 176.300 -0.068 0.000 1.067 76 R CA -0.198 55.866 56.100 -0.060 0.000 0.924 76 R CB 0.775 31.058 30.300 -0.028 0.000 1.013 76 R HN 0.449 nan 8.270 nan 0.000 0.454 77 V N 7.956 127.840 119.914 -0.050 0.000 2.461 77 V HA 0.283 4.411 4.120 0.012 0.000 0.275 77 V C 0.563 176.656 176.094 -0.001 0.000 1.047 77 V CA -0.289 61.980 62.300 -0.051 0.000 0.955 77 V CB 0.681 32.468 31.823 -0.060 0.000 0.988 77 V HN 0.898 nan 8.190 nan 0.000 0.471 78 I N 4.768 125.333 120.570 -0.008 0.000 3.856 78 I HA 0.844 5.021 4.170 0.012 0.000 0.330 78 I C 0.340 176.471 176.117 0.023 0.000 1.546 78 I CA 0.007 61.317 61.300 0.017 0.000 1.132 78 I CB 0.264 38.269 38.000 0.009 0.000 1.157 78 I HN 0.752 nan 8.210 nan 0.000 0.440 79 G N 1.528 110.349 108.800 0.034 0.000 2.384 79 G HA2 0.377 4.345 3.960 0.012 0.000 0.300 79 G HA3 0.377 4.345 3.960 0.012 0.000 0.300 79 G C -1.804 173.119 174.900 0.038 0.000 1.582 79 G CA -0.639 44.480 45.100 0.033 0.000 0.875 79 G HN 0.552 nan 8.290 nan 0.000 0.628 80 H N -1.242 117.766 119.070 -0.104 0.000 3.026 80 H HA 0.835 5.398 4.556 0.012 0.000 0.352 80 H C -0.748 174.522 175.328 -0.097 0.000 1.090 80 H CA -0.396 55.554 56.048 -0.163 0.000 1.268 80 H CB 1.492 31.112 29.762 -0.237 0.000 1.816 80 H HN 1.122 nan 8.280 nan 0.000 0.518 81 S N 3.462 119.091 115.700 -0.118 0.000 2.627 81 S HA 0.601 5.078 4.470 0.012 0.000 0.283 81 S C -0.468 174.109 174.600 -0.039 0.000 1.127 81 S CA -1.101 57.037 58.200 -0.104 0.000 0.863 81 S CB 2.764 65.908 63.200 -0.092 0.000 1.121 81 S HN 0.704 nan 8.310 nan 0.000 0.479 82 M N 1.970 121.561 119.600 -0.016 0.000 2.227 82 M HA 0.418 4.905 4.480 0.012 0.000 0.335 82 M C -1.172 175.122 176.300 -0.010 0.000 1.053 82 M CA -0.281 55.017 55.300 -0.003 0.000 0.973 82 M CB 1.665 34.280 32.600 0.025 0.000 1.623 82 M HN 0.928 nan 8.290 nan 0.000 0.434 83 Q N 5.067 124.859 119.800 -0.013 0.000 2.363 83 Q HA 0.287 4.634 4.340 0.012 0.000 0.265 83 Q C -0.247 175.733 176.000 -0.033 0.000 1.032 83 Q CA -0.412 55.384 55.803 -0.011 0.000 0.746 83 Q CB 0.814 29.559 28.738 0.012 0.000 1.237 83 Q HN 1.012 nan 8.270 nan 0.000 0.475 84 N N 1.674 120.353 118.700 -0.036 0.000 1.758 84 N HA -0.311 4.436 4.740 0.012 0.000 0.152 84 N C 0.259 175.725 175.510 -0.074 0.000 0.558 84 N CA 2.299 55.320 53.050 -0.048 0.000 1.229 84 N CB -1.239 37.213 38.487 -0.058 0.000 1.337 84 N HN 0.698 nan 8.380 nan 0.000 0.432 85 C N 1.498 120.750 119.300 -0.081 0.000 2.974 85 C HA 0.491 4.958 4.460 0.012 0.000 0.282 85 C C 0.996 175.982 174.990 -0.008 0.000 1.292 85 C CA -0.579 58.395 59.018 -0.074 0.000 1.710 85 C CB -0.989 26.732 27.740 -0.033 0.000 2.036 85 C HN 0.211 nan 8.230 nan 0.000 0.629 86 L N 1.145 122.345 121.223 -0.038 0.000 2.360 86 L HA 0.485 4.832 4.340 0.012 0.000 0.271 86 L C -0.219 176.635 176.870 -0.027 0.000 1.057 86 L CA -0.386 54.446 54.840 -0.013 0.000 0.803 86 L CB 0.890 42.946 42.059 -0.005 0.000 1.207 86 L HN 0.014 nan 8.230 nan 0.000 0.445 87 L N 3.094 124.294 121.223 -0.039 0.000 2.296 87 L HA 0.416 4.764 4.340 0.012 0.000 0.286 87 L C -0.392 176.404 176.870 -0.124 0.000 1.023 87 L CA -0.276 54.518 54.840 -0.077 0.000 0.812 87 L CB 1.342 43.341 42.059 -0.100 0.000 1.223 87 L HN 0.649 nan 8.230 nan 0.000 0.421 88 R N 5.806 126.223 120.500 -0.138 0.000 2.215 88 R HA 0.505 4.852 4.340 0.012 0.000 0.336 88 R C -1.012 175.142 176.300 -0.243 0.000 0.996 88 R CA -0.585 55.387 56.100 -0.214 0.000 0.847 88 R CB 1.199 31.418 30.300 -0.136 0.000 1.127 88 R HN 0.504 nan 8.270 nan 0.000 0.465 89 L N 3.454 124.487 121.223 -0.316 0.000 2.280 89 L HA 0.376 4.723 4.340 0.012 0.000 0.287 89 L C -0.026 176.704 176.870 -0.234 0.000 1.023 89 L CA -0.812 53.848 54.840 -0.301 0.000 0.819 89 L CB 1.392 43.225 42.059 -0.377 0.000 1.212 89 L HN 0.223 nan 8.230 nan 0.000 0.420 90 K N 3.090 123.397 120.400 -0.156 0.000 2.258 90 K HA 0.455 4.782 4.320 0.012 0.000 0.284 90 K C -0.601 175.945 176.600 -0.090 0.000 1.051 90 K CA -0.364 55.863 56.287 -0.101 0.000 0.923 90 K CB 0.963 33.426 32.500 -0.061 0.000 1.046 90 K HN 0.380 nan 8.250 nan 0.000 0.474 91 V N 0.653 120.521 119.914 -0.076 0.000 2.994 91 V HA 0.431 4.558 4.120 0.012 0.000 0.318 91 V C 0.677 176.764 176.094 -0.012 0.000 1.085 91 V CA -0.527 61.721 62.300 -0.087 0.000 0.998 91 V CB 1.856 33.549 31.823 -0.217 0.000 1.063 91 V HN 0.871 nan 8.190 nan 0.000 0.447 92 D N 0.468 120.857 120.400 -0.017 0.000 2.277 92 D HA -0.018 4.629 4.640 0.012 0.000 0.208 92 D C 0.613 176.950 176.300 0.062 0.000 0.962 92 D CA 0.752 54.763 54.000 0.019 0.000 0.865 92 D CB -0.035 40.768 40.800 0.006 0.000 0.939 92 D HN 0.655 nan 8.370 nan 0.000 0.510 93 T N -0.009 114.609 114.554 0.105 0.000 2.829 93 T HA 0.389 4.746 4.350 0.012 0.000 0.280 93 T C -0.535 174.403 174.700 0.397 0.000 0.999 93 T CA -0.738 61.490 62.100 0.214 0.000 0.983 93 T CB 2.065 71.080 68.868 0.244 0.000 0.968 93 T HN 0.003 nan 8.240 nan 0.000 0.446 94 S N 2.262 118.122 115.700 0.267 0.000 2.554 94 S HA 0.268 4.745 4.470 0.012 0.000 0.278 94 S C 0.125 174.702 174.600 -0.038 0.000 1.242 94 S CA -0.783 57.523 58.200 0.177 0.000 1.051 94 S CB 0.257 63.496 63.200 0.065 0.000 0.986 94 S HN 0.621 nan 8.310 nan 0.000 0.502 95 N N 4.439 122.844 118.700 -0.492 0.000 2.399 95 N HA 0.223 4.970 4.740 0.012 0.000 0.259 95 N C -1.563 173.649 175.510 -0.496 0.000 1.160 95 N CA -1.871 50.525 53.050 -1.091 0.000 0.946 95 N CB 1.285 38.742 38.487 -1.718 0.000 1.156 95 N HN 0.457 nan 8.380 nan 0.000 0.489 96 P HA -0.015 nan 4.420 nan 0.000 0.233 96 P C 0.237 177.443 177.300 -0.156 0.000 1.167 96 P CA 0.905 63.901 63.100 -0.172 0.000 0.770 96 P CB 0.439 32.080 31.700 -0.098 0.000 0.837 97 K N -0.509 119.764 120.400 -0.212 0.000 2.417 97 K HA 0.119 4.446 4.320 0.012 0.000 0.196 97 K C 0.144 176.665 176.600 -0.131 0.000 1.023 97 K CA 0.042 56.244 56.287 -0.142 0.000 1.122 97 K CB -0.113 32.314 32.500 -0.122 0.000 0.850 97 K HN 0.045 nan 8.250 nan 0.000 0.521 98 T N 4.605 119.061 114.554 -0.163 0.000 2.792 98 T HA 0.040 4.397 4.350 0.012 0.000 0.286 98 T C -1.890 172.812 174.700 0.004 0.000 0.970 98 T CA -0.834 61.213 62.100 -0.088 0.000 1.187 98 T CB 0.381 69.205 68.868 -0.072 0.000 0.915 98 T HN 0.174 nan 8.240 nan 0.000 0.529 99 P HA 0.285 nan 4.420 nan 0.000 0.276 99 P C -0.330 177.044 177.300 0.123 0.000 1.261 99 P CA -0.861 62.270 63.100 0.052 0.000 0.800 99 P CB 0.846 32.557 31.700 0.018 0.000 1.066 100 K N 1.009 121.437 120.400 0.047 0.000 2.382 100 K HA 0.079 4.406 4.320 0.012 0.000 0.286 100 K C -0.334 176.290 176.600 0.040 0.000 1.062 100 K CA 0.088 56.377 56.287 0.003 0.000 1.000 100 K CB -0.563 31.919 32.500 -0.031 0.000 0.954 100 K HN 0.434 nan 8.250 nan 0.000 0.470 101 Y N 1.111 121.372 120.300 -0.065 0.000 2.630 101 Y HA 0.668 5.225 4.550 0.011 0.000 0.337 101 Y C -0.960 174.871 175.900 -0.115 0.000 1.051 101 Y CA -1.264 56.798 58.100 -0.064 0.000 1.121 101 Y CB 1.435 39.943 38.460 0.080 0.000 1.299 101 Y HN 0.243 nan 8.280 nan 0.000 0.498 102 K N 1.400 121.862 120.400 0.102 0.000 2.532 102 K HA 0.452 4.779 4.320 0.012 0.000 0.265 102 K C -2.076 174.677 176.600 0.255 0.000 0.948 102 K CA -0.705 55.586 56.287 0.008 0.000 0.842 102 K CB 2.499 34.996 32.500 -0.005 0.000 1.392 102 K HN 0.726 nan 8.250 nan 0.000 0.436 103 F N 2.297 122.343 119.950 0.160 0.000 2.427 103 F HA 0.458 4.991 4.527 0.011 0.000 0.346 103 F C 0.276 176.110 175.800 0.056 0.000 1.120 103 F CA -1.131 56.939 58.000 0.117 0.000 1.033 103 F CB 1.770 40.807 39.000 0.061 0.000 1.126 103 F HN 0.140 nan 8.300 nan 0.000 0.462 104 V N 1.617 121.678 119.914 0.245 0.000 3.040 104 V HA 0.639 4.766 4.120 0.012 0.000 0.312 104 V C -1.086 175.068 176.094 0.100 0.000 1.115 104 V CA -1.183 61.194 62.300 0.129 0.000 0.998 104 V CB 2.119 33.992 31.823 0.084 0.000 1.042 104 V HN 0.847 nan 8.190 nan 0.000 0.433 105 R N 2.981 123.537 120.500 0.093 0.000 2.272 105 R HA 0.646 4.993 4.340 0.012 0.000 0.323 105 R C -0.164 176.238 176.300 0.170 0.000 1.002 105 R CA -0.676 55.508 56.100 0.140 0.000 0.900 105 R CB 0.901 31.234 30.300 0.056 0.000 1.151 105 R HN 0.945 nan 8.270 nan 0.000 0.507 106 I N 0.123 120.806 120.570 0.189 0.000 3.004 106 I HA 0.187 4.364 4.170 0.012 0.000 0.287 106 I C -0.074 176.151 176.117 0.179 0.000 1.144 106 I CA -0.589 60.781 61.300 0.117 0.000 1.353 106 I CB 0.634 38.645 38.000 0.018 0.000 1.417 106 I HN 0.340 nan 8.210 nan 0.000 0.602 107 Q N 3.206 123.083 119.800 0.128 0.000 2.230 107 Q HA 0.439 4.786 4.340 0.012 0.000 0.248 107 Q C -2.358 173.704 176.000 0.103 0.000 0.915 107 Q CA -2.232 53.654 55.803 0.139 0.000 0.900 107 Q CB 0.753 29.561 28.738 0.117 0.000 1.229 107 Q HN 0.462 nan 8.270 nan 0.000 0.439 108 P HA -0.020 nan 4.420 nan 0.000 0.261 108 P C 0.517 177.823 177.300 0.010 0.000 1.183 108 P CA 1.007 64.115 63.100 0.013 0.000 0.761 108 P CB 0.380 32.043 31.700 -0.060 0.000 0.785 109 G N 2.046 110.833 108.800 -0.021 0.000 2.213 109 G HA2 -0.190 3.777 3.960 0.012 0.000 0.226 109 G HA3 -0.190 3.777 3.960 0.012 0.000 0.226 109 G C 0.093 174.990 174.900 -0.005 0.000 0.992 109 G CA -0.380 44.706 45.100 -0.025 0.000 0.632 109 G HN 0.572 nan 8.290 nan 0.000 0.511 110 Q N 1.173 120.989 119.800 0.027 0.000 2.260 110 Q HA 0.556 4.903 4.340 0.012 0.000 0.242 110 Q C 0.420 176.454 176.000 0.058 0.000 0.932 110 Q CA 0.448 56.282 55.803 0.052 0.000 0.891 110 Q CB 1.216 29.997 28.738 0.072 0.000 1.222 110 Q HN 0.496 nan 8.270 nan 0.000 0.453 111 T N -1.121 113.464 114.554 0.052 0.000 2.940 111 T HA 0.807 5.164 4.350 0.012 0.000 0.288 111 T C -0.507 174.266 174.700 0.121 0.000 1.033 111 T CA -0.707 61.367 62.100 -0.044 0.000 1.033 111 T CB 0.812 69.610 68.868 -0.116 0.000 1.079 111 T HN 0.548 nan 8.240 nan 0.000 0.496 112 F N -2.135 117.738 119.950 -0.129 0.000 2.817 112 F HA 0.746 5.279 4.527 0.011 0.000 0.317 112 F C -1.098 174.549 175.800 -0.255 0.000 1.168 112 F CA -1.338 56.577 58.000 -0.142 0.000 0.911 112 F CB 0.826 39.725 39.000 -0.169 0.000 1.337 112 F HN 0.565 nan 8.300 nan 0.000 0.464 113 S N 0.830 116.393 115.700 -0.229 0.000 2.525 113 S HA 0.755 5.232 4.470 0.012 0.000 0.290 113 S C -0.929 173.339 174.600 -0.552 0.000 1.152 113 S CA -0.727 57.144 58.200 -0.548 0.000 1.072 113 S CB 1.769 64.552 63.200 -0.696 0.000 1.027 113 S HN 0.554 nan 8.310 nan 0.000 0.500 114 V N 3.513 123.084 119.914 -0.572 0.000 2.409 114 V HA 0.356 4.483 4.120 0.012 0.000 0.291 114 V C -0.603 175.331 176.094 -0.266 0.000 1.020 114 V CA -0.704 61.371 62.300 -0.374 0.000 0.848 114 V CB 1.398 32.827 31.823 -0.657 0.000 0.990 114 V HN 0.723 nan 8.190 nan 0.000 0.430 115 L N 5.706 127.016 121.223 0.146 0.000 2.328 115 L HA 0.658 5.006 4.340 0.012 0.000 0.280 115 L C 0.828 177.787 176.870 0.148 0.000 1.111 115 L CA -0.014 54.938 54.840 0.188 0.000 0.909 115 L CB 0.325 42.574 42.059 0.317 0.000 1.277 115 L HN 0.756 nan 8.230 nan 0.000 0.433 116 A N 4.394 127.284 122.820 0.117 0.000 2.522 116 A HA 0.328 4.655 4.320 0.012 0.000 0.256 116 A C -0.072 177.613 177.584 0.168 0.000 1.086 116 A CA -0.061 52.077 52.037 0.168 0.000 0.763 116 A CB -0.491 18.640 19.000 0.219 0.000 1.024 116 A HN 0.767 nan 8.150 nan 0.000 0.502 117 C N 2.732 122.136 119.300 0.174 0.000 2.369 117 C HA 0.455 4.922 4.460 0.012 0.000 0.322 117 C C -0.443 174.681 174.990 0.224 0.000 1.258 117 C CA -0.492 58.632 59.018 0.176 0.000 1.487 117 C CB 0.440 28.261 27.740 0.136 0.000 2.165 117 C HN 0.775 nan 8.230 nan 0.000 0.483 118 Y N 3.671 124.014 120.300 0.071 0.000 2.518 118 Y HA 0.267 4.824 4.550 0.011 0.000 0.344 118 Y C 0.864 176.793 175.900 0.049 0.000 0.982 118 Y CA -0.408 57.729 58.100 0.061 0.000 1.234 118 Y CB -0.344 38.151 38.460 0.057 0.000 1.114 118 Y HN 0.915 nan 8.280 nan 0.000 0.515 119 N N 4.568 123.172 118.700 -0.161 0.000 2.705 119 N HA -0.269 4.478 4.740 0.012 0.000 0.255 119 N C 0.974 176.429 175.510 -0.093 0.000 1.008 119 N CA 0.657 53.589 53.050 -0.197 0.000 0.742 119 N CB -0.847 37.409 38.487 -0.384 0.000 0.906 119 N HN 1.183 nan 8.380 nan 0.000 0.541 120 G N -1.015 107.775 108.800 -0.017 0.000 2.363 120 G HA2 -0.349 3.618 3.960 0.012 0.000 0.238 120 G HA3 -0.349 3.618 3.960 0.012 0.000 0.238 120 G C 0.113 175.039 174.900 0.043 0.000 1.062 120 G CA 0.389 45.496 45.100 0.011 0.000 0.629 120 G HN 0.713 nan 8.290 nan 0.000 0.514 121 S N 2.987 118.716 115.700 0.047 0.000 2.489 121 S HA 0.627 5.104 4.470 0.012 0.000 0.277 121 S C -2.236 172.440 174.600 0.127 0.000 1.230 121 S CA -0.980 57.271 58.200 0.084 0.000 1.053 121 S CB 1.296 64.548 63.200 0.086 0.000 0.955 121 S HN 0.220 nan 8.310 nan 0.000 0.488 122 P HA 0.208 nan 4.420 nan 0.000 0.271 122 P C -0.130 177.249 177.300 0.132 0.000 1.218 122 P CA -0.108 63.067 63.100 0.125 0.000 0.780 122 P CB 1.135 32.898 31.700 0.106 0.000 0.901 123 S N 0.813 116.593 115.700 0.134 0.000 2.741 123 S HA 0.480 4.957 4.470 0.012 0.000 0.245 123 S C 0.380 175.036 174.600 0.094 0.000 1.083 123 S CA 0.555 58.822 58.200 0.113 0.000 0.873 123 S CB -0.028 63.237 63.200 0.109 0.000 0.814 123 S HN 0.665 nan 8.310 nan 0.000 0.476 124 G N 0.144 109.010 108.800 0.111 0.000 2.547 124 G HA2 0.492 4.459 3.960 0.012 0.000 0.291 124 G HA3 0.492 4.459 3.960 0.012 0.000 0.291 124 G C -2.194 172.778 174.900 0.120 0.000 1.471 124 G CA -0.195 44.971 45.100 0.110 0.000 0.798 124 G HN 0.384 nan 8.290 nan 0.000 0.504 125 V N 1.257 121.234 119.914 0.104 0.000 2.540 125 V HA 0.879 5.006 4.120 0.012 0.000 0.302 125 V C -1.028 175.104 176.094 0.063 0.000 1.035 125 V CA -0.762 61.570 62.300 0.053 0.000 0.873 125 V CB 1.214 33.092 31.823 0.092 0.000 0.992 125 V HN 1.185 nan 8.190 nan 0.000 0.428 126 Y N 3.268 123.551 120.300 -0.029 0.000 2.609 126 Y HA 0.840 5.397 4.550 0.011 0.000 0.342 126 Y C -0.697 175.094 175.900 -0.180 0.000 1.058 126 Y CA -1.454 56.585 58.100 -0.101 0.000 1.055 126 Y CB 1.584 39.980 38.460 -0.106 0.000 1.292 126 Y HN 0.579 nan 8.280 nan 0.000 0.476 127 Q N 1.712 121.517 119.800 0.009 0.000 2.274 127 Q HA 0.748 5.095 4.340 0.012 0.000 0.260 127 Q C -0.936 174.963 176.000 -0.167 0.000 0.974 127 Q CA -0.310 55.377 55.803 -0.193 0.000 0.876 127 Q CB 1.654 30.236 28.738 -0.259 0.000 1.297 127 Q HN 1.112 nan 8.270 nan 0.000 0.446 128 C N 0.557 119.618 119.300 -0.399 0.000 3.336 128 C HA 1.051 5.518 4.460 0.012 0.000 0.339 128 C C -1.107 173.503 174.990 -0.635 0.000 1.468 128 C CA -0.452 58.292 59.018 -0.457 0.000 1.287 128 C CB 0.936 28.460 27.740 -0.360 0.000 1.682 128 C HN 1.014 nan 8.230 nan 0.000 0.451 129 A N 0.744 123.264 122.820 -0.499 0.000 2.401 129 A HA 0.778 5.105 4.320 0.012 0.000 0.310 129 A C -0.554 176.860 177.584 -0.284 0.000 1.075 129 A CA -0.432 51.382 52.037 -0.371 0.000 0.746 129 A CB 1.269 20.120 19.000 -0.248 0.000 1.277 129 A HN 1.481 nan 8.150 nan 0.000 0.425 130 M N 3.342 122.875 119.600 -0.111 0.000 2.429 130 M HA 0.219 4.706 4.480 0.012 0.000 0.334 130 M C 0.335 176.578 176.300 -0.096 0.000 1.560 130 M CA -0.169 55.094 55.300 -0.062 0.000 1.291 130 M CB -0.412 32.174 32.600 -0.023 0.000 1.754 130 M HN 0.590 nan 8.290 nan 0.000 0.456 131 R N 6.479 126.914 120.500 -0.108 0.000 2.734 131 R HA 0.140 4.487 4.340 0.012 0.000 0.266 131 R C -1.592 174.627 176.300 -0.135 0.000 1.044 131 R CA -1.696 54.337 56.100 -0.111 0.000 1.128 131 R CB -0.762 29.484 30.300 -0.090 0.000 1.010 131 R HN 0.480 nan 8.270 nan 0.000 0.461 132 P HA -0.166 nan 4.420 nan 0.000 0.217 132 P C 0.473 177.607 177.300 -0.278 0.000 1.148 132 P CA 1.375 64.364 63.100 -0.184 0.000 0.828 132 P CB 0.034 31.674 31.700 -0.101 0.000 0.783 133 N N -0.813 117.819 118.700 -0.114 0.000 2.421 133 N HA -0.137 4.610 4.740 0.012 0.000 0.201 133 N C 0.188 175.840 175.510 0.236 0.000 1.198 133 N CA -0.075 53.003 53.050 0.048 0.000 0.838 133 N CB -1.402 37.152 38.487 0.112 0.000 1.011 133 N HN 0.292 nan 8.380 nan 0.000 0.463 134 H N -1.459 117.728 119.070 0.195 0.000 2.936 134 H HA -0.145 4.418 4.556 0.012 0.000 0.276 134 H C -0.262 175.232 175.328 0.278 0.000 1.216 134 H CA 1.315 57.528 56.048 0.275 0.000 1.132 134 H CB -2.486 27.515 29.762 0.398 0.000 1.303 134 H HN 0.652 nan 8.280 nan 0.000 0.370 135 T N -1.762 112.917 114.554 0.209 0.000 2.930 135 T HA 0.732 5.089 4.350 0.012 0.000 0.290 135 T C 0.168 174.871 174.700 0.005 0.000 1.052 135 T CA -1.048 61.115 62.100 0.105 0.000 1.017 135 T CB 2.832 71.755 68.868 0.092 0.000 1.137 135 T HN 0.111 nan 8.240 nan 0.000 0.511 136 I N 1.460 122.028 120.570 -0.003 0.000 2.433 136 I HA 0.407 4.584 4.170 0.012 0.000 0.292 136 I C 0.334 176.379 176.117 -0.120 0.000 1.001 136 I CA -1.052 60.201 61.300 -0.078 0.000 1.119 136 I CB 1.758 39.708 38.000 -0.084 0.000 1.289 136 I HN 0.773 nan 8.210 nan 0.000 0.438 137 K N 3.461 123.743 120.400 -0.197 0.000 2.295 137 K HA 0.603 4.930 4.320 0.012 0.000 0.270 137 K C 0.446 176.796 176.600 -0.417 0.000 1.011 137 K CA -0.118 56.006 56.287 -0.272 0.000 0.953 137 K CB 1.108 33.464 32.500 -0.240 0.000 0.956 137 K HN 0.944 nan 8.250 nan 0.000 0.477 138 G N -0.122 108.361 108.800 -0.528 0.000 2.427 138 G HA2 0.367 4.334 3.960 0.012 0.000 0.306 138 G HA3 0.367 4.334 3.960 0.012 0.000 0.306 138 G C -1.239 173.409 174.900 -0.420 0.000 1.280 138 G CA -0.256 44.480 45.100 -0.605 0.000 0.837 138 G HN 0.632 nan 8.290 nan 0.000 0.482 139 S N -2.083 113.484 115.700 -0.222 0.000 3.359 139 S HA 0.751 5.228 4.470 0.012 0.000 0.323 139 S C 1.767 176.415 174.600 0.080 0.000 1.143 139 S CA 0.884 59.046 58.200 -0.063 0.000 0.989 139 S CB 0.775 63.928 63.200 -0.079 0.000 1.375 139 S HN 2.099 nan 8.310 nan 0.000 0.728 140 A N 0.193 123.045 122.820 0.053 0.000 1.908 140 A HA 0.043 4.370 4.320 0.012 0.000 0.218 140 A C 2.037 179.680 177.584 0.097 0.000 1.181 140 A CA 2.092 54.176 52.037 0.077 0.000 0.627 140 A CB -0.974 18.045 19.000 0.032 0.000 0.818 140 A HN 0.866 nan 8.150 nan 0.000 0.445 141 L N -1.225 120.039 121.223 0.068 0.000 2.575 141 L HA 0.225 4.572 4.340 0.012 0.000 0.228 141 L C 1.559 178.510 176.870 0.134 0.000 1.075 141 L CA 0.898 55.785 54.840 0.080 0.000 0.867 141 L CB -0.392 41.669 42.059 0.005 0.000 1.097 141 L HN 0.400 nan 8.230 nan 0.000 0.485 142 N N -0.177 118.608 118.700 0.142 0.000 2.133 142 N HA -0.149 4.598 4.740 0.012 0.000 0.193 142 N C 0.610 176.314 175.510 0.324 0.000 1.012 142 N CA 1.197 54.378 53.050 0.218 0.000 0.871 142 N CB -0.166 38.316 38.487 -0.008 0.000 1.011 142 N HN 0.427 nan 8.380 nan 0.000 0.435 143 G N -0.135 108.723 108.800 0.096 0.000 3.003 143 G HA2 0.316 4.283 3.960 0.012 0.000 0.293 143 G HA3 0.316 4.283 3.960 0.012 0.000 0.293 143 G C -1.360 173.327 174.900 -0.355 0.000 1.553 143 G CA -0.337 44.409 45.100 -0.590 0.000 1.078 143 G HN -0.017 nan 8.290 nan 0.000 0.550 144 S N 1.596 117.373 115.700 0.129 0.000 2.422 144 S HA 0.324 4.801 4.470 0.012 0.000 0.298 144 S C 1.062 175.839 174.600 0.294 0.000 1.118 144 S CA -0.560 57.802 58.200 0.270 0.000 1.083 144 S CB -0.263 63.071 63.200 0.222 0.000 0.971 144 S HN 0.731 nan 8.310 nan 0.000 0.478 145 C N 4.494 123.949 119.300 0.259 0.000 1.986 145 C HA 0.327 4.794 4.460 0.012 0.000 0.404 145 C C 1.914 176.907 174.990 0.004 0.000 1.551 145 C CA 0.771 59.794 59.018 0.009 0.000 1.457 145 C CB -1.762 25.978 27.740 -0.001 0.000 2.639 145 C HN 1.314 nan 8.230 nan 0.000 0.590 146 G N 2.612 111.379 108.800 -0.054 0.000 2.259 146 G HA2 -0.200 3.767 3.960 0.012 0.000 0.217 146 G HA3 -0.200 3.767 3.960 0.012 0.000 0.217 146 G C 0.205 175.118 174.900 0.021 0.000 1.001 146 G CA 0.078 45.153 45.100 -0.041 0.000 0.627 146 G HN 0.810 nan 8.290 nan 0.000 0.501 147 S N 0.928 116.682 115.700 0.091 0.000 2.546 147 S HA 0.451 4.928 4.470 0.012 0.000 0.290 147 S C 0.652 175.345 174.600 0.155 0.000 1.290 147 S CA 0.338 58.624 58.200 0.143 0.000 1.069 147 S CB 1.480 64.788 63.200 0.180 0.000 0.846 147 S HN 1.552 nan 8.310 nan 0.000 0.495 148 V N 0.962 121.005 119.914 0.216 0.000 2.732 148 V HA 0.984 5.111 4.120 0.012 0.000 0.310 148 V C 0.492 176.868 176.094 0.469 0.000 1.053 148 V CA -0.949 61.518 62.300 0.278 0.000 0.957 148 V CB 1.432 33.420 31.823 0.275 0.000 1.018 148 V HN 0.803 nan 8.190 nan 0.000 0.452 149 G N 2.369 111.451 108.800 0.470 0.000 2.388 149 G HA2 0.809 4.776 3.960 0.012 0.000 0.330 149 G HA3 0.809 4.776 3.960 0.012 0.000 0.330 149 G C -1.189 173.876 174.900 0.275 0.000 1.142 149 G CA -0.604 44.727 45.100 0.385 0.000 0.908 149 G HN 1.410 nan 8.290 nan 0.000 0.473 150 F N -0.536 119.493 119.950 0.132 0.000 2.693 150 F HA 0.606 5.139 4.527 0.010 0.000 0.309 150 F C -1.115 174.644 175.800 -0.069 0.000 1.129 150 F CA -1.590 56.368 58.000 -0.071 0.000 0.948 150 F CB 1.431 40.280 39.000 -0.251 0.000 1.315 150 F HN 0.305 nan 8.300 nan 0.000 0.447 151 N N 1.665 120.313 118.700 -0.088 0.000 2.319 151 N HA 0.623 5.370 4.740 0.012 0.000 0.305 151 N C -1.531 173.659 175.510 -0.534 0.000 1.103 151 N CA -0.507 52.286 53.050 -0.428 0.000 0.815 151 N CB 2.857 41.186 38.487 -0.264 0.000 1.288 151 N HN 0.658 nan 8.380 nan 0.000 0.493 152 I N 1.078 120.991 120.570 -1.095 0.000 2.382 152 I HA 0.139 4.316 4.170 0.012 0.000 0.285 152 I C -0.500 175.361 176.117 -0.427 0.000 1.007 152 I CA -0.648 60.294 61.300 -0.596 0.000 1.142 152 I CB 1.391 39.158 38.000 -0.387 0.000 1.289 152 I HN 0.331 nan 8.210 nan 0.000 0.453 153 D N 5.807 126.086 120.400 -0.202 0.000 2.443 153 D HA 0.308 4.955 4.640 0.012 0.000 0.221 153 D C 0.230 176.590 176.300 0.100 0.000 1.097 153 D CA 0.217 54.185 54.000 -0.053 0.000 0.865 153 D CB 0.436 41.251 40.800 0.024 0.000 1.034 153 D HN 0.422 nan 8.370 nan 0.000 0.511 154 Y N 2.173 122.486 120.300 0.022 0.000 2.740 154 Y HA -0.455 4.101 4.550 0.009 0.000 0.477 154 Y C 1.482 177.383 175.900 0.002 0.000 1.087 154 Y CA 2.079 60.195 58.100 0.026 0.000 2.923 154 Y CB -1.077 37.397 38.460 0.024 0.000 1.083 154 Y HN 0.642 nan 8.280 nan 0.000 0.601 155 D N -0.890 119.615 120.400 0.174 0.000 2.563 155 D HA 0.217 4.864 4.640 0.012 0.000 0.237 155 D C -0.593 175.715 176.300 0.014 0.000 1.282 155 D CA 0.517 54.557 54.000 0.067 0.000 0.816 155 D CB -0.154 40.681 40.800 0.059 0.000 1.066 155 D HN 0.326 nan 8.370 nan 0.000 0.501 156 C N 1.720 121.023 119.300 0.005 0.000 2.271 156 C HA 0.593 5.060 4.460 0.012 0.000 0.323 156 C C -0.092 174.834 174.990 -0.107 0.000 1.245 156 C CA -0.357 58.639 59.018 -0.036 0.000 1.548 156 C CB -0.151 27.579 27.740 -0.018 0.000 2.214 156 C HN 0.136 nan 8.230 nan 0.000 0.477 157 V N 6.898 126.721 119.914 -0.153 0.000 2.455 157 V HA 0.303 4.430 4.120 0.012 0.000 0.273 157 V C 0.510 176.415 176.094 -0.315 0.000 1.045 157 V CA 0.306 62.406 62.300 -0.332 0.000 0.976 157 V CB 1.323 32.810 31.823 -0.560 0.000 0.993 157 V HN 0.940 nan 8.190 nan 0.000 0.475 158 S N 5.873 121.412 115.700 -0.268 0.000 2.505 158 S HA 0.528 5.005 4.470 0.012 0.000 0.280 158 S C -0.383 174.184 174.600 -0.055 0.000 1.197 158 S CA -0.417 57.728 58.200 -0.092 0.000 1.138 158 S CB -0.100 63.072 63.200 -0.047 0.000 1.010 158 S HN 0.462 nan 8.310 nan 0.000 0.480 159 F N 1.709 121.785 119.950 0.210 0.000 2.543 159 F HA 0.135 4.669 4.527 0.012 0.000 0.375 159 F C 1.688 177.513 175.800 0.042 0.000 1.075 159 F CA -0.655 57.435 58.000 0.151 0.000 1.225 159 F CB 0.209 39.295 39.000 0.143 0.000 1.099 159 F HN 0.693 nan 8.300 nan 0.000 0.561 160 C N 1.572 120.933 119.300 0.102 0.000 3.757 160 C HA 0.408 4.875 4.460 0.012 0.000 0.358 160 C C -0.346 174.630 174.990 -0.025 0.000 1.484 160 C CA -0.643 58.359 59.018 -0.026 0.000 1.862 160 C CB -1.084 26.558 27.740 -0.164 0.000 2.654 160 C HN 0.724 nan 8.230 nan 0.000 0.699 161 Y N 1.049 121.217 120.300 -0.219 0.000 2.588 161 Y HA 0.745 5.301 4.550 0.011 0.000 0.343 161 Y C -1.068 174.803 175.900 -0.048 0.000 1.065 161 Y CA -1.357 56.630 58.100 -0.188 0.000 1.038 161 Y CB 1.703 39.890 38.460 -0.455 0.000 1.297 161 Y HN 0.262 nan 8.280 nan 0.000 0.467 162 M N 5.021 124.081 119.600 -0.901 0.000 2.238 162 M HA 0.270 4.757 4.480 0.012 0.000 0.278 162 M C -2.052 173.726 176.300 -0.871 0.000 1.040 162 M CA -0.689 54.210 55.300 -0.669 0.000 0.969 162 M CB 1.051 33.479 32.600 -0.287 0.000 1.694 162 M HN 0.966 nan 8.290 nan 0.000 0.472 163 H N 3.552 122.235 119.070 -0.645 0.000 2.964 163 H HA 0.190 4.753 4.556 0.012 0.000 0.328 163 H C -0.354 174.882 175.328 -0.153 0.000 1.030 163 H CA 1.520 57.397 56.048 -0.286 0.000 1.445 163 H CB 0.500 30.218 29.762 -0.072 0.000 1.449 163 H HN 0.710 nan 8.280 nan 0.000 0.581 164 H N 3.080 121.743 119.070 -0.677 0.000 2.179 164 H HA 0.163 4.726 4.556 0.011 0.000 0.246 164 H C -0.005 174.989 175.328 -0.556 0.000 0.904 164 H CA -0.042 55.632 56.048 -0.623 0.000 1.113 164 H CB 0.702 30.162 29.762 -0.504 0.000 1.396 164 H HN 0.424 nan 8.280 nan 0.000 0.484 165 M N 1.075 120.557 119.600 -0.198 0.000 2.535 165 M HA 0.267 4.754 4.480 0.012 0.000 0.314 165 M C -0.456 175.905 176.300 0.103 0.000 1.153 165 M CA -0.496 54.800 55.300 -0.006 0.000 0.924 165 M CB 2.324 35.016 32.600 0.154 0.000 1.710 165 M HN 0.138 nan 8.290 nan 0.000 0.451 166 E N 2.482 122.795 120.200 0.189 0.000 2.113 166 E HA 0.430 4.787 4.350 0.012 0.000 0.273 166 E C -1.060 175.664 176.600 0.207 0.000 0.924 166 E CA -0.659 55.933 56.400 0.320 0.000 0.764 166 E CB 1.077 30.979 29.700 0.335 0.000 1.104 166 E HN 0.392 nan 8.360 nan 0.000 0.406 167 L N 5.860 127.191 121.223 0.179 0.000 2.472 167 L HA 0.148 4.495 4.340 0.012 0.000 0.260 167 L C -1.113 175.827 176.870 0.116 0.000 1.209 167 L CA -1.833 53.087 54.840 0.134 0.000 0.817 167 L CB -0.481 41.648 42.059 0.116 0.000 1.106 167 L HN 0.579 nan 8.230 nan 0.000 0.479 168 P HA -0.178 nan 4.420 nan 0.000 0.222 168 P C 0.467 177.803 177.300 0.059 0.000 1.159 168 P CA 1.814 64.960 63.100 0.077 0.000 0.920 168 P CB -0.231 31.511 31.700 0.071 0.000 0.793 169 T N -4.992 109.591 114.554 0.048 0.000 3.390 169 T HA 0.571 4.928 4.350 0.012 0.000 0.315 169 T C 0.860 175.554 174.700 -0.009 0.000 1.799 169 T CA -0.221 61.891 62.100 0.019 0.000 1.553 169 T CB -0.546 68.329 68.868 0.012 0.000 1.002 169 T HN 0.394 nan 8.240 nan 0.000 0.715 170 G N 1.172 109.968 108.800 -0.007 0.000 2.321 170 G HA2 -0.212 3.755 3.960 0.012 0.000 0.287 170 G HA3 -0.212 3.755 3.960 0.012 0.000 0.287 170 G C -0.008 174.789 174.900 -0.171 0.000 1.018 170 G CA 0.225 45.276 45.100 -0.080 0.000 0.855 170 G HN 0.945 nan 8.290 nan 0.000 0.507 171 V N 0.640 120.518 119.914 -0.059 0.000 2.483 171 V HA 0.590 4.717 4.120 0.012 0.000 0.295 171 V C -0.001 176.149 176.094 0.093 0.000 1.035 171 V CA -1.243 61.025 62.300 -0.053 0.000 0.896 171 V CB 1.716 33.546 31.823 0.011 0.000 0.986 171 V HN 0.339 nan 8.190 nan 0.000 0.447 172 H N 2.572 121.667 119.070 0.042 0.000 2.466 172 H HA 0.803 5.365 4.556 0.011 0.000 0.338 172 H C 0.015 175.401 175.328 0.097 0.000 1.091 172 H CA -0.460 55.685 56.048 0.161 0.000 1.207 172 H CB 1.869 31.730 29.762 0.166 0.000 1.466 172 H HN 0.868 nan 8.280 nan 0.000 0.493 173 A N 2.318 125.245 122.820 0.179 0.000 2.342 173 A HA 0.785 5.112 4.320 0.012 0.000 0.323 173 A C 0.303 178.010 177.584 0.206 0.000 1.125 173 A CA 0.055 52.077 52.037 -0.026 0.000 0.785 173 A CB 1.262 19.922 19.000 -0.567 0.000 1.221 173 A HN 0.795 nan 8.150 nan 0.000 0.463 174 G N -0.626 108.308 108.800 0.225 0.000 2.870 174 G HA2 0.669 4.636 3.960 0.012 0.000 0.299 174 G HA3 0.669 4.636 3.960 0.012 0.000 0.299 174 G C -0.826 173.777 174.900 -0.495 0.000 1.324 174 G CA 0.059 45.048 45.100 -0.186 0.000 0.808 174 G HN 0.923 nan 8.290 nan 0.000 0.535 175 T N -0.248 113.889 114.554 -0.695 0.000 2.901 175 T HA 0.531 4.888 4.350 0.012 0.000 0.293 175 T C -0.829 173.713 174.700 -0.264 0.000 1.084 175 T CA -0.343 61.349 62.100 -0.680 0.000 1.008 175 T CB 1.559 69.692 68.868 -1.224 0.000 1.170 175 T HN 0.762 nan 8.240 nan 0.000 0.509 176 D N 1.504 121.727 120.400 -0.295 0.000 2.414 176 D HA 0.107 4.754 4.640 0.012 0.000 0.259 176 D C 0.946 177.052 176.300 -0.322 0.000 1.269 176 D CA -0.591 53.303 54.000 -0.178 0.000 1.028 176 D CB 0.280 40.929 40.800 -0.251 0.000 1.093 176 D HN 0.277 nan 8.370 nan 0.000 0.545 177 L N -0.237 120.737 121.223 -0.415 0.000 2.672 177 L HA 0.119 4.466 4.340 0.012 0.000 0.236 177 L C 0.867 177.368 176.870 -0.616 0.000 1.186 177 L CA 0.738 55.121 54.840 -0.761 0.000 0.977 177 L CB -1.059 40.076 42.059 -1.540 0.000 1.203 177 L HN 0.488 nan 8.230 nan 0.000 0.448 178 E N -1.021 118.977 120.200 -0.337 0.000 2.562 178 E HA 0.183 4.540 4.350 0.012 0.000 0.214 178 E C 1.319 177.822 176.600 -0.162 0.000 0.979 178 E CA 0.482 56.771 56.400 -0.185 0.000 1.002 178 E CB 0.877 30.507 29.700 -0.116 0.000 1.048 178 E HN 0.444 nan 8.360 nan 0.000 0.488 179 G N 2.286 110.948 108.800 -0.229 0.000 2.176 179 G HA2 -0.291 3.676 3.960 0.012 0.000 0.253 179 G HA3 -0.291 3.676 3.960 0.012 0.000 0.253 179 G C 0.320 175.076 174.900 -0.240 0.000 0.979 179 G CA 0.221 45.185 45.100 -0.227 0.000 0.641 179 G HN 0.071 nan 8.290 nan 0.000 0.530 180 K N 0.525 120.786 120.400 -0.232 0.000 2.349 180 K HA 0.596 4.923 4.320 0.012 0.000 0.288 180 K C 0.521 176.958 176.600 -0.272 0.000 1.058 180 K CA -0.531 55.643 56.287 -0.188 0.000 0.953 180 K CB -0.084 32.304 32.500 -0.185 0.000 0.997 180 K HN 0.105 nan 8.250 nan 0.000 0.477 181 F N 2.308 122.112 119.950 -0.243 0.000 2.587 181 F HA 0.014 4.548 4.527 0.012 0.000 0.327 181 F C 0.319 176.003 175.800 -0.193 0.000 1.232 181 F CA 0.680 58.574 58.000 -0.176 0.000 1.353 181 F CB 0.368 39.338 39.000 -0.050 0.000 1.156 181 F HN 0.426 nan 8.300 nan 0.000 0.599 182 Y N 1.484 121.961 120.300 0.294 0.000 2.342 182 Y HA 0.470 5.027 4.550 0.012 0.000 0.338 182 Y C 0.688 176.801 175.900 0.355 0.000 0.965 182 Y CA 0.111 58.379 58.100 0.279 0.000 1.159 182 Y CB 0.838 39.474 38.460 0.293 0.000 1.157 182 Y HN 0.815 nan 8.280 nan 0.000 0.486 183 G N 4.723 113.592 108.800 0.114 0.000 2.598 183 G HA2 -0.218 3.749 3.960 0.012 0.000 0.244 183 G HA3 -0.218 3.749 3.960 0.012 0.000 0.244 183 G C -2.507 172.310 174.900 -0.138 0.000 1.302 183 G CA -0.682 44.247 45.100 -0.286 0.000 0.903 183 G HN 0.522 nan 8.290 nan 0.000 0.575 184 P HA 0.543 nan 4.420 nan 0.000 0.206 184 P C -0.732 176.198 177.300 -0.618 0.000 1.854 184 P CA -0.196 62.655 63.100 -0.416 0.000 0.969 184 P CB -0.541 30.922 31.700 -0.395 0.000 1.843 185 F N 0.241 120.086 119.950 -0.176 0.000 2.541 185 F HA 0.595 5.129 4.527 0.012 0.000 0.331 185 F C 0.799 176.044 175.800 -0.925 0.000 1.057 185 F CA -1.077 56.700 58.000 -0.371 0.000 0.975 185 F CB 1.735 40.644 39.000 -0.152 0.000 1.246 185 F HN -0.152 nan 8.300 nan 0.000 0.484 186 V N -1.756 117.793 119.914 -0.609 0.000 3.007 186 V HA 0.500 4.627 4.120 0.012 0.000 0.311 186 V C -1.194 174.693 176.094 -0.345 0.000 1.120 186 V CA -1.104 60.812 62.300 -0.640 0.000 0.980 186 V CB 2.016 33.699 31.823 -0.233 0.000 1.033 186 V HN 0.749 nan 8.190 nan 0.000 0.429 187 D N 2.759 123.115 120.400 -0.074 0.000 2.631 187 D HA 0.316 4.963 4.640 0.012 0.000 0.227 187 D C 0.073 176.539 176.300 0.276 0.000 1.146 187 D CA -0.272 53.871 54.000 0.239 0.000 1.009 187 D CB -0.061 40.957 40.800 0.363 0.000 1.057 187 D HN 0.867 nan 8.370 nan 0.000 0.509 188 R N -0.134 120.480 120.500 0.190 0.000 2.563 188 R HA 0.252 4.599 4.340 0.012 0.000 0.262 188 R C -1.026 175.348 176.300 0.122 0.000 1.128 188 R CA -0.936 55.264 56.100 0.167 0.000 0.969 188 R CB 0.427 30.805 30.300 0.131 0.000 1.251 188 R HN -0.128 nan 8.270 nan 0.000 0.442 189 Q N 2.536 122.403 119.800 0.111 0.000 2.613 189 Q HA 0.145 4.492 4.340 0.012 0.000 0.228 189 Q C -0.688 175.353 176.000 0.068 0.000 1.318 189 Q CA 0.587 56.445 55.803 0.091 0.000 0.907 189 Q CB -0.002 28.783 28.738 0.078 0.000 1.593 189 Q HN 0.774 nan 8.270 nan 0.000 0.559 190 T N -1.961 112.635 114.554 0.070 0.000 2.645 190 T HA 0.807 5.164 4.350 0.012 0.000 0.273 190 T C -0.443 174.295 174.700 0.063 0.000 0.960 190 T CA -0.607 61.526 62.100 0.055 0.000 1.051 190 T CB 0.625 69.518 68.868 0.041 0.000 1.366 190 T HN 0.333 nan 8.240 nan 0.000 0.536 191 A N 0.946 123.796 122.820 0.051 0.000 2.410 191 A HA 0.506 4.833 4.320 0.012 0.000 0.292 191 A C -0.004 177.620 177.584 0.066 0.000 1.232 191 A CA -0.290 51.781 52.037 0.055 0.000 0.893 191 A CB -0.747 18.277 19.000 0.039 0.000 1.131 191 A HN 0.626 nan 8.150 nan 0.000 0.530 192 Q N 1.039 120.900 119.800 0.102 0.000 2.330 192 Q HA 0.614 4.961 4.340 0.012 0.000 0.269 192 Q C -0.481 175.620 176.000 0.168 0.000 1.022 192 Q CA -0.478 55.412 55.803 0.144 0.000 0.796 192 Q CB 2.307 31.192 28.738 0.244 0.000 1.271 192 Q HN 0.850 nan 8.270 nan 0.000 0.450 193 A N 1.521 124.421 122.820 0.133 0.000 2.324 193 A HA 0.847 5.174 4.320 0.012 0.000 0.330 193 A C -0.672 177.020 177.584 0.181 0.000 1.165 193 A CA -0.497 51.617 52.037 0.128 0.000 0.813 193 A CB 1.165 20.203 19.000 0.063 0.000 1.197 193 A HN 0.756 nan 8.150 nan 0.000 0.484 194 A N 1.328 124.271 122.820 0.205 0.000 2.340 194 A HA 0.643 4.970 4.320 0.012 0.000 0.268 194 A C 0.869 178.531 177.584 0.129 0.000 1.100 194 A CA 0.224 52.404 52.037 0.238 0.000 0.803 194 A CB 0.078 19.203 19.000 0.208 0.000 1.043 194 A HN 1.649 nan 8.150 nan 0.000 0.488 195 G N -0.197 108.679 108.800 0.127 0.000 2.588 195 G HA2 0.434 4.401 3.960 0.012 0.000 0.278 195 G HA3 0.434 4.401 3.960 0.012 0.000 0.278 195 G C 0.056 174.993 174.900 0.062 0.000 1.307 195 G CA -0.207 44.939 45.100 0.077 0.000 1.016 195 G HN 0.706 nan 8.290 nan 0.000 0.503 196 T N 1.026 115.605 114.554 0.041 0.000 2.771 196 T HA 0.145 4.502 4.350 0.012 0.000 0.277 196 T C 0.020 174.730 174.700 0.017 0.000 0.919 196 T CA 0.369 62.484 62.100 0.025 0.000 1.163 196 T CB 0.192 69.071 68.868 0.018 0.000 0.876 196 T HN 0.494 nan 8.240 nan 0.000 0.545 197 D N 3.408 123.813 120.400 0.008 0.000 2.348 197 D HA 0.263 4.910 4.640 0.012 0.000 0.253 197 D C 0.549 176.824 176.300 -0.042 0.000 1.161 197 D CA -0.173 53.817 54.000 -0.017 0.000 0.876 197 D CB 0.742 41.530 40.800 -0.020 0.000 1.160 197 D HN 0.511 nan 8.370 nan 0.000 0.459 198 T N -0.034 114.480 114.554 -0.066 0.000 2.940 198 T HA 0.556 4.913 4.350 0.012 0.000 0.288 198 T C 0.009 174.598 174.700 -0.183 0.000 1.045 198 T CA -0.933 61.108 62.100 -0.098 0.000 1.018 198 T CB 1.256 70.086 68.868 -0.064 0.000 1.151 198 T HN 0.209 nan 8.240 nan 0.000 0.529 199 T N 1.987 116.348 114.554 -0.321 0.000 2.749 199 T HA 0.381 4.738 4.350 0.012 0.000 0.295 199 T C 0.424 174.851 174.700 -0.455 0.000 0.936 199 T CA -0.434 61.354 62.100 -0.521 0.000 1.060 199 T CB -0.255 67.987 68.868 -1.044 0.000 0.904 199 T HN 0.501 nan 8.240 nan 0.000 0.500 200 I N 4.158 124.554 120.570 -0.290 0.000 2.460 200 I HA 0.014 4.191 4.170 0.012 0.000 0.297 200 I C 1.787 177.831 176.117 -0.121 0.000 1.139 200 I CA -0.205 60.992 61.300 -0.172 0.000 1.340 200 I CB -0.168 37.754 38.000 -0.130 0.000 1.444 200 I HN 0.715 nan 8.210 nan 0.000 0.557 201 T N 4.768 119.302 114.554 -0.034 0.000 2.684 201 T HA -0.225 4.132 4.350 0.012 0.000 0.267 201 T C 1.828 176.570 174.700 0.071 0.000 1.036 201 T CA 1.185 63.378 62.100 0.155 0.000 1.148 201 T CB -0.143 68.919 68.868 0.323 0.000 0.863 201 T HN 0.544 nan 8.240 nan 0.000 0.436 202 L N 2.151 123.325 121.223 -0.081 0.000 2.013 202 L HA -0.160 4.187 4.340 0.012 0.000 0.212 202 L C 1.912 178.795 176.870 0.021 0.000 1.073 202 L CA 1.859 56.633 54.840 -0.109 0.000 0.753 202 L CB -0.899 40.972 42.059 -0.313 0.000 0.890 202 L HN 0.112 nan 8.230 nan 0.000 0.432 203 N N -0.766 117.947 118.700 0.022 0.000 2.188 203 N HA -0.126 4.621 4.740 0.012 0.000 0.184 203 N C 1.881 177.483 175.510 0.154 0.000 1.018 203 N CA 1.601 54.707 53.050 0.092 0.000 0.858 203 N CB -0.594 37.917 38.487 0.040 0.000 0.989 203 N HN 0.300 nan 8.380 nan 0.000 0.426 204 V N 1.549 121.533 119.914 0.115 0.000 2.295 204 V HA -0.175 3.952 4.120 0.012 0.000 0.246 204 V C 2.371 178.589 176.094 0.206 0.000 1.049 204 V CA 1.207 63.612 62.300 0.174 0.000 1.024 204 V CB -0.602 31.342 31.823 0.202 0.000 0.648 204 V HN 0.216 nan 8.190 nan 0.000 0.447 205 L N 0.169 121.481 121.223 0.148 0.000 2.012 205 L HA -0.205 4.142 4.340 0.012 0.000 0.210 205 L C 2.777 179.763 176.870 0.194 0.000 1.073 205 L CA 1.743 56.641 54.840 0.097 0.000 0.748 205 L CB -0.869 41.249 42.059 0.100 0.000 0.891 205 L HN 0.362 nan 8.230 nan 0.000 0.431 206 A N -0.808 122.166 122.820 0.257 0.000 1.917 206 A HA -0.301 4.026 4.320 0.012 0.000 0.219 206 A C 2.013 179.717 177.584 0.200 0.000 1.182 206 A CA 1.970 54.171 52.037 0.273 0.000 0.633 206 A CB -1.165 17.965 19.000 0.217 0.000 0.819 206 A HN 0.660 nan 8.150 nan 0.000 0.448 207 W N 0.269 121.552 121.300 -0.028 0.000 2.402 207 W HA -0.030 4.636 4.660 0.010 0.000 0.286 207 W C 1.723 178.093 176.519 -0.248 0.000 1.221 207 W CA 1.465 58.702 57.345 -0.180 0.000 1.257 207 W CB -0.194 29.224 29.460 -0.070 0.000 1.120 207 W HN 0.262 nan 8.180 nan 0.000 0.551 208 L N -0.972 120.158 121.223 -0.155 0.000 2.156 208 L HA -0.211 4.136 4.340 0.012 0.000 0.208 208 L C 2.135 178.838 176.870 -0.279 0.000 1.095 208 L CA 0.960 55.565 54.840 -0.391 0.000 0.770 208 L CB -0.884 40.914 42.059 -0.435 0.000 0.914 208 L HN -0.046 nan 8.230 nan 0.000 0.439 209 Y N -0.140 120.074 120.300 -0.143 0.000 2.200 209 Y HA -0.172 4.385 4.550 0.011 0.000 0.290 209 Y C 2.661 178.421 175.900 -0.233 0.000 1.137 209 Y CA 1.033 59.052 58.100 -0.135 0.000 1.163 209 Y CB -0.781 37.624 38.460 -0.092 0.000 0.988 209 Y HN 0.102 nan 8.280 nan 0.000 0.518 210 A N 0.296 122.996 122.820 -0.201 0.000 1.917 210 A HA -0.243 4.084 4.320 0.012 0.000 0.219 210 A C 2.480 179.723 177.584 -0.568 0.000 1.182 210 A CA 2.203 53.933 52.037 -0.511 0.000 0.633 210 A CB -1.361 17.046 19.000 -0.990 0.000 0.819 210 A HN 0.429 nan 8.150 nan 0.000 0.448 211 A N -0.607 121.845 122.820 -0.613 0.000 1.859 211 A HA -0.088 4.239 4.320 0.012 0.000 0.217 211 A C 2.262 179.702 177.584 -0.239 0.000 1.198 211 A CA 2.080 53.834 52.037 -0.473 0.000 0.629 211 A CB -1.220 17.517 19.000 -0.439 0.000 0.830 211 A HN 0.489 nan 8.150 nan 0.000 0.446 212 V N 0.191 120.011 119.914 -0.156 0.000 2.282 212 V HA -0.322 3.805 4.120 0.012 0.000 0.249 212 V C 2.445 178.465 176.094 -0.122 0.000 1.057 212 V CA 2.319 64.532 62.300 -0.146 0.000 1.032 212 V CB -0.759 31.005 31.823 -0.099 0.000 0.645 212 V HN 0.590 nan 8.190 nan 0.000 0.447 213 I N 0.199 120.706 120.570 -0.106 0.000 2.335 213 I HA -0.223 3.954 4.170 0.012 0.000 0.251 213 I C 1.803 177.869 176.117 -0.085 0.000 1.129 213 I CA 1.419 62.669 61.300 -0.083 0.000 1.402 213 I CB -0.408 37.548 38.000 -0.072 0.000 1.069 213 I HN 0.338 nan 8.210 nan 0.000 0.424 214 N N 0.670 119.299 118.700 -0.118 0.000 2.362 214 N HA 0.052 4.799 4.740 0.012 0.000 0.211 214 N C 1.283 176.747 175.510 -0.076 0.000 1.170 214 N CA 0.871 53.869 53.050 -0.087 0.000 0.828 214 N CB 0.804 39.230 38.487 -0.101 0.000 1.034 214 N HN 0.531 nan 8.380 nan 0.000 0.475 215 G N 0.677 109.425 108.800 -0.086 0.000 2.299 215 G HA2 -0.250 3.717 3.960 0.012 0.000 0.237 215 G HA3 -0.250 3.717 3.960 0.012 0.000 0.237 215 G C -0.036 174.805 174.900 -0.099 0.000 1.027 215 G CA -0.184 44.870 45.100 -0.077 0.000 0.619 215 G HN 0.362 nan 8.290 nan 0.000 0.513 216 D N 0.535 120.871 120.400 -0.107 0.000 2.412 216 D HA 0.544 5.191 4.640 0.012 0.000 0.257 216 D C 1.446 177.514 176.300 -0.387 0.000 1.217 216 D CA 0.364 54.293 54.000 -0.119 0.000 0.897 216 D CB 0.477 41.257 40.800 -0.034 0.000 1.132 216 D HN 0.473 nan 8.370 nan 0.000 0.493 217 R N 2.401 122.616 120.500 -0.476 0.000 2.555 217 R HA 0.055 4.402 4.340 0.012 0.000 0.312 217 R C 1.563 177.415 176.300 -0.746 0.000 0.938 217 R CA -0.294 55.377 56.100 -0.715 0.000 1.112 217 R CB 0.303 30.389 30.300 -0.357 0.000 1.535 217 R HN 0.630 nan 8.270 nan 0.000 0.525 218 W N 1.396 122.430 121.300 -0.443 0.000 2.364 218 W HA -0.190 4.476 4.660 0.011 0.000 0.281 218 W C 0.729 177.148 176.519 -0.167 0.000 1.219 218 W CA 0.702 57.914 57.345 -0.222 0.000 1.220 218 W CB -0.752 28.664 29.460 -0.074 0.000 1.127 218 W HN 0.001 nan 8.180 nan 0.000 0.556 219 F N 0.492 120.032 119.950 -0.684 0.000 2.710 219 F HA 0.374 4.907 4.527 0.011 0.000 0.298 219 F C 0.966 176.609 175.800 -0.263 0.000 1.137 219 F CA -0.706 56.925 58.000 -0.615 0.000 1.444 219 F CB -1.418 36.942 39.000 -1.066 0.000 1.111 219 F HN -0.344 nan 8.300 nan 0.000 0.580 220 L N 2.743 123.718 121.223 -0.413 0.000 2.426 220 L HA 0.196 4.543 4.340 0.012 0.000 0.271 220 L C -0.262 176.564 176.870 -0.072 0.000 1.169 220 L CA -0.364 54.350 54.840 -0.209 0.000 0.836 220 L CB 0.428 42.288 42.059 -0.332 0.000 1.112 220 L HN 0.339 nan 8.230 nan 0.000 0.465 221 N N 0.888 119.583 118.700 -0.007 0.000 3.038 221 N HA 0.414 5.161 4.740 0.012 0.000 0.307 221 N C 0.017 175.482 175.510 -0.076 0.000 1.441 221 N CA -1.105 51.950 53.050 0.009 0.000 0.772 221 N CB 0.680 39.298 38.487 0.219 0.000 1.651 221 N HN 0.442 nan 8.380 nan 0.000 0.593 222 R N -1.248 119.107 120.500 -0.242 0.000 2.189 222 R HA 0.342 4.689 4.340 0.012 0.000 0.203 222 R C -0.236 175.934 176.300 -0.216 0.000 1.012 222 R CA -0.084 55.855 56.100 -0.269 0.000 1.015 222 R CB -0.545 29.541 30.300 -0.357 0.000 0.938 222 R HN 0.332 nan 8.270 nan 0.000 0.472 223 F N 1.822 121.770 119.950 -0.002 0.000 2.602 223 F HA 0.094 4.628 4.527 0.011 0.000 0.367 223 F C 0.836 176.637 175.800 0.002 0.000 1.126 223 F CA 0.269 58.272 58.000 0.004 0.000 1.321 223 F CB 0.648 39.655 39.000 0.012 0.000 1.094 223 F HN -0.120 nan 8.300 nan 0.000 0.594 224 T N 2.091 116.760 114.554 0.192 0.000 2.840 224 T HA 0.350 4.707 4.350 0.012 0.000 0.287 224 T C -0.469 174.293 174.700 0.103 0.000 0.991 224 T CA -0.502 61.664 62.100 0.110 0.000 0.964 224 T CB 1.045 69.949 68.868 0.060 0.000 0.954 224 T HN 0.774 nan 8.240 nan 0.000 0.438 225 T N 2.606 117.211 114.554 0.085 0.000 2.944 225 T HA 0.686 5.043 4.350 0.012 0.000 0.284 225 T C 0.463 175.204 174.700 0.068 0.000 1.010 225 T CA -0.339 61.812 62.100 0.084 0.000 1.025 225 T CB 1.046 69.980 68.868 0.110 0.000 1.079 225 T HN 0.883 nan 8.240 nan 0.000 0.516 226 T N 1.887 116.487 114.554 0.077 0.000 2.874 226 T HA 0.333 4.690 4.350 0.012 0.000 0.281 226 T C 1.355 176.114 174.700 0.098 0.000 0.994 226 T CA -0.822 61.320 62.100 0.070 0.000 1.015 226 T CB 0.871 69.777 68.868 0.062 0.000 1.028 226 T HN 0.402 nan 8.240 nan 0.000 0.523 227 L N 1.547 122.820 121.223 0.083 0.000 2.046 227 L HA -0.028 4.319 4.340 0.012 0.000 0.208 227 L C 2.245 179.211 176.870 0.160 0.000 1.077 227 L CA 1.746 56.653 54.840 0.112 0.000 0.747 227 L CB -1.210 40.896 42.059 0.078 0.000 0.896 227 L HN 0.702 nan 8.230 nan 0.000 0.432 228 N N -0.272 118.496 118.700 0.112 0.000 2.142 228 N HA -0.171 4.576 4.740 0.012 0.000 0.186 228 N C 1.396 176.965 175.510 0.098 0.000 1.023 228 N CA 1.563 54.671 53.050 0.096 0.000 0.852 228 N CB -0.360 38.166 38.487 0.065 0.000 0.998 228 N HN 0.450 nan 8.380 nan 0.000 0.424 229 D N 0.588 121.050 120.400 0.103 0.000 2.144 229 D HA -0.131 4.516 4.640 0.012 0.000 0.199 229 D C 1.720 178.086 176.300 0.109 0.000 0.984 229 D CA 0.558 54.611 54.000 0.088 0.000 0.834 229 D CB -0.356 40.494 40.800 0.083 0.000 0.955 229 D HN 0.181 nan 8.370 nan 0.000 0.465 230 F N 2.254 122.215 119.950 0.019 0.000 2.084 230 F HA -0.155 4.379 4.527 0.012 0.000 0.296 230 F C 1.968 177.786 175.800 0.030 0.000 1.111 230 F CA 1.151 59.160 58.000 0.015 0.000 1.224 230 F CB -0.265 38.748 39.000 0.021 0.000 0.991 230 F HN -0.167 nan 8.300 nan 0.000 0.471 231 N N 0.985 119.751 118.700 0.110 0.000 2.192 231 N HA -0.203 4.544 4.740 0.012 0.000 0.188 231 N C 1.994 177.471 175.510 -0.055 0.000 1.013 231 N CA 1.585 54.650 53.050 0.026 0.000 0.863 231 N CB -0.616 37.944 38.487 0.121 0.000 0.990 231 N HN 0.374 nan 8.380 nan 0.000 0.430 232 L N 0.158 121.358 121.223 -0.038 0.000 1.970 232 L HA -0.158 4.189 4.340 0.012 0.000 0.212 232 L C 2.293 179.116 176.870 -0.078 0.000 1.071 232 L CA 1.041 55.857 54.840 -0.039 0.000 0.751 232 L CB -0.635 41.414 42.059 -0.017 0.000 0.889 232 L HN -0.035 nan 8.230 nan 0.000 0.432 233 V N -0.175 119.661 119.914 -0.131 0.000 2.427 233 V HA -0.264 3.863 4.120 0.012 0.000 0.248 233 V C 2.701 178.693 176.094 -0.171 0.000 1.051 233 V CA 1.596 63.823 62.300 -0.122 0.000 1.048 233 V CB -0.893 30.834 31.823 -0.161 0.000 0.666 233 V HN 0.484 nan 8.190 nan 0.000 0.456 234 A N -0.127 122.446 122.820 -0.411 0.000 1.865 234 A HA -0.260 4.067 4.320 0.012 0.000 0.217 234 A C 2.226 179.794 177.584 -0.026 0.000 1.191 234 A CA 2.246 54.080 52.037 -0.339 0.000 0.623 234 A CB -0.525 18.224 19.000 -0.418 0.000 0.826 234 A HN 0.405 nan 8.150 nan 0.000 0.444 235 M N -0.671 118.914 119.600 -0.024 0.000 2.279 235 M HA -0.123 4.364 4.480 0.012 0.000 0.264 235 M C 2.075 178.377 176.300 0.002 0.000 1.062 235 M CA 1.734 57.044 55.300 0.017 0.000 1.099 235 M CB -0.972 31.632 32.600 0.006 0.000 1.394 235 M HN 0.576 nan 8.290 nan 0.000 0.426 236 K N -0.190 120.194 120.400 -0.027 0.000 2.097 236 K HA -0.168 4.159 4.320 0.012 0.000 0.206 236 K C 0.744 177.230 176.600 -0.190 0.000 1.049 236 K CA 1.374 57.592 56.287 -0.114 0.000 0.933 236 K CB 0.074 32.490 32.500 -0.139 0.000 0.717 236 K HN 0.257 nan 8.250 nan 0.000 0.442 237 Y N 0.511 120.788 120.300 -0.038 0.000 2.625 237 Y HA 0.165 4.722 4.550 0.012 0.000 0.285 237 Y C -0.177 175.812 175.900 0.148 0.000 1.168 237 Y CA -0.371 57.736 58.100 0.012 0.000 1.250 237 Y CB 0.115 38.529 38.460 -0.076 0.000 1.130 237 Y HN 0.185 nan 8.280 nan 0.000 0.526 238 N N 0.303 119.126 118.700 0.204 0.000 2.746 238 N HA -0.262 4.485 4.740 0.012 0.000 0.250 238 N C -1.734 173.904 175.510 0.214 0.000 1.055 238 N CA 0.410 53.556 53.050 0.160 0.000 0.699 238 N CB -1.459 37.081 38.487 0.090 0.000 0.919 238 N HN 0.290 nan 8.380 nan 0.000 0.548 239 Y N 0.155 120.463 120.300 0.014 0.000 2.429 239 Y HA 0.394 4.951 4.550 0.011 0.000 0.342 239 Y C 0.730 176.644 175.900 0.023 0.000 1.004 239 Y CA -1.046 57.061 58.100 0.011 0.000 1.075 239 Y CB 1.344 39.798 38.460 -0.010 0.000 1.214 239 Y HN 0.155 nan 8.280 nan 0.000 0.455 240 E N 4.899 125.157 120.200 0.097 0.000 2.376 240 E HA 0.153 4.510 4.350 0.012 0.000 0.266 240 E C -2.415 174.299 176.600 0.190 0.000 1.009 240 E CA -1.667 54.796 56.400 0.105 0.000 0.902 240 E CB 0.537 30.269 29.700 0.052 0.000 0.972 240 E HN 0.248 nan 8.360 nan 0.000 0.439 241 P HA -0.098 nan 4.420 nan 0.000 0.265 241 P C -0.978 176.510 177.300 0.312 0.000 1.187 241 P CA 0.093 63.319 63.100 0.211 0.000 0.766 241 P CB 0.383 32.173 31.700 0.150 0.000 0.820 242 L N 4.200 125.642 121.223 0.365 0.000 2.260 242 L HA 0.314 4.661 4.340 0.012 0.000 0.289 242 L C 0.514 177.542 176.870 0.264 0.000 1.057 242 L CA 0.245 55.329 54.840 0.406 0.000 0.811 242 L CB 0.188 42.449 42.059 0.336 0.000 1.184 242 L HN 0.406 nan 8.230 nan 0.000 0.429 243 T N 0.558 115.220 114.554 0.180 0.000 2.918 243 T HA 0.219 4.576 4.350 0.012 0.000 0.283 243 T C 0.742 175.428 174.700 -0.024 0.000 1.001 243 T CA -0.482 61.581 62.100 -0.061 0.000 1.041 243 T CB 1.346 70.014 68.868 -0.334 0.000 1.028 243 T HN 0.581 nan 8.240 nan 0.000 0.511 244 Q N 0.270 120.058 119.800 -0.019 0.000 2.170 244 Q HA -0.158 4.189 4.340 0.012 0.000 0.203 244 Q C 1.764 177.759 176.000 -0.008 0.000 0.976 244 Q CA 1.832 57.637 55.803 0.003 0.000 0.858 244 Q CB -0.731 28.009 28.738 0.005 0.000 0.907 244 Q HN 0.822 nan 8.270 nan 0.000 0.433 245 D N -1.144 119.214 120.400 -0.069 0.000 2.182 245 D HA -0.186 4.461 4.640 0.012 0.000 0.201 245 D C 1.365 177.671 176.300 0.010 0.000 0.986 245 D CA 0.977 54.940 54.000 -0.063 0.000 0.847 245 D CB 0.104 40.827 40.800 -0.128 0.000 0.942 245 D HN 0.449 nan 8.370 nan 0.000 0.467 246 H N -0.225 118.875 119.070 0.051 0.000 2.363 246 H HA -0.071 4.493 4.556 0.012 0.000 0.301 246 H C 2.379 177.733 175.328 0.042 0.000 1.074 246 H CA 1.348 57.429 56.048 0.055 0.000 1.354 246 H CB -0.611 29.191 29.762 0.067 0.000 1.397 246 H HN 0.174 nan 8.280 nan 0.000 0.516 247 V N -0.371 119.635 119.914 0.153 0.000 2.626 247 V HA -0.141 3.986 4.120 0.012 0.000 0.252 247 V C 1.717 177.843 176.094 0.054 0.000 1.067 247 V CA 1.954 64.305 62.300 0.085 0.000 1.081 247 V CB -0.202 31.653 31.823 0.053 0.000 0.686 247 V HN 0.139 nan 8.190 nan 0.000 0.468 248 D N 0.926 121.358 120.400 0.054 0.000 2.144 248 D HA -0.111 4.536 4.640 0.012 0.000 0.199 248 D C 2.117 178.437 176.300 0.035 0.000 0.984 248 D CA 2.135 56.156 54.000 0.036 0.000 0.834 248 D CB -0.066 40.755 40.800 0.036 0.000 0.955 248 D HN 0.553 nan 8.370 nan 0.000 0.465 249 I N 0.599 121.208 120.570 0.065 0.000 2.394 249 I HA -0.191 3.986 4.170 0.012 0.000 0.251 249 I C 2.225 178.352 176.117 0.017 0.000 1.136 249 I CA 0.558 61.896 61.300 0.064 0.000 1.425 249 I CB -0.032 38.038 38.000 0.118 0.000 1.079 249 I HN -0.083 nan 8.210 nan 0.000 0.425 250 L N 0.364 121.591 121.223 0.005 0.000 2.478 250 L HA 0.036 4.383 4.340 0.012 0.000 0.223 250 L C 2.538 179.305 176.870 -0.172 0.000 1.140 250 L CA 0.517 55.308 54.840 -0.082 0.000 0.842 250 L CB -0.847 41.208 42.059 -0.006 0.000 0.953 250 L HN 0.275 nan 8.230 nan 0.000 0.452 251 G N 1.603 110.349 108.800 -0.091 0.000 2.599 251 G HA2 -0.272 3.695 3.960 0.012 0.000 0.219 251 G HA3 -0.272 3.695 3.960 0.012 0.000 0.219 251 G C -0.626 174.193 174.900 -0.134 0.000 1.193 251 G CA 1.037 46.082 45.100 -0.092 0.000 0.778 251 G HN 0.305 nan 8.290 nan 0.000 0.589 252 P HA -0.085 nan 4.420 nan 0.000 0.215 252 P C 2.119 179.300 177.300 -0.198 0.000 1.157 252 P CA 0.897 63.916 63.100 -0.134 0.000 0.874 252 P CB -0.190 31.441 31.700 -0.116 0.000 0.790 253 L N -1.246 119.794 121.223 -0.305 0.000 2.093 253 L HA -0.133 4.214 4.340 0.012 0.000 0.208 253 L C 2.636 179.126 176.870 -0.632 0.000 1.085 253 L CA 1.523 56.075 54.840 -0.480 0.000 0.755 253 L CB -0.941 40.720 42.059 -0.663 0.000 0.904 253 L HN 0.076 nan 8.230 nan 0.000 0.435 254 S N -0.156 115.181 115.700 -0.605 0.000 2.356 254 S HA -0.198 4.279 4.470 0.012 0.000 0.223 254 S C 2.161 176.682 174.600 -0.131 0.000 1.032 254 S CA 1.299 59.310 58.200 -0.315 0.000 1.005 254 S CB -0.095 63.010 63.200 -0.159 0.000 0.867 254 S HN 0.423 nan 8.310 nan 0.000 0.449 255 A N 1.254 123.999 122.820 -0.126 0.000 1.851 255 A HA -0.195 4.132 4.320 0.012 0.000 0.216 255 A C 2.149 179.692 177.584 -0.069 0.000 1.195 255 A CA 2.318 54.310 52.037 -0.076 0.000 0.622 255 A CB -1.480 17.477 19.000 -0.070 0.000 0.831 255 A HN 0.691 nan 8.150 nan 0.000 0.444 256 Q N -0.013 119.733 119.800 -0.091 0.000 2.182 256 Q HA -0.237 4.111 4.340 0.012 0.000 0.213 256 Q C 1.759 177.733 176.000 -0.043 0.000 1.000 256 Q CA 3.439 59.199 55.803 -0.070 0.000 0.889 256 Q CB -0.623 28.061 28.738 -0.090 0.000 0.932 256 Q HN 0.721 nan 8.270 nan 0.000 0.415 257 T N -5.449 109.088 114.554 -0.028 0.000 3.001 257 T HA 0.382 4.739 4.350 0.012 0.000 0.251 257 T C 1.259 175.967 174.700 0.014 0.000 1.040 257 T CA 0.265 62.373 62.100 0.014 0.000 0.985 257 T CB 0.335 69.263 68.868 0.101 0.000 1.011 257 T HN 0.629 nan 8.240 nan 0.000 0.509 258 G N 1.936 110.740 108.800 0.007 0.000 2.198 258 G HA2 -0.214 3.753 3.960 0.012 0.000 0.260 258 G HA3 -0.214 3.753 3.960 0.012 0.000 0.260 258 G C -0.067 174.849 174.900 0.027 0.000 1.025 258 G CA 0.267 45.370 45.100 0.006 0.000 0.769 258 G HN 0.687 nan 8.290 nan 0.000 0.507 259 I N 0.991 121.610 120.570 0.082 0.000 2.390 259 I HA 0.578 4.755 4.170 0.012 0.000 0.283 259 I C 0.894 177.108 176.117 0.160 0.000 1.016 259 I CA -0.663 60.702 61.300 0.108 0.000 1.151 259 I CB 1.467 39.536 38.000 0.115 0.000 1.293 259 I HN 0.285 nan 8.210 nan 0.000 0.458 260 A N 5.369 128.238 122.820 0.082 0.000 2.520 260 A HA 0.191 4.518 4.320 0.012 0.000 0.235 260 A C 1.438 179.085 177.584 0.104 0.000 1.065 260 A CA -0.206 51.874 52.037 0.073 0.000 0.764 260 A CB 0.400 19.420 19.000 0.033 0.000 1.002 260 A HN 0.632 nan 8.150 nan 0.000 0.502 261 V N 2.690 122.665 119.914 0.102 0.000 2.231 261 V HA -0.313 3.814 4.120 0.012 0.000 0.248 261 V C 2.426 178.511 176.094 -0.016 0.000 1.054 261 V CA 2.465 64.821 62.300 0.093 0.000 1.015 261 V CB -1.193 30.660 31.823 0.050 0.000 0.638 261 V HN 0.812 nan 8.190 nan 0.000 0.444 262 L N -0.229 120.978 121.223 -0.027 0.000 2.127 262 L HA -0.217 4.130 4.340 0.012 0.000 0.211 262 L C 2.225 179.072 176.870 -0.039 0.000 1.089 262 L CA 1.736 56.543 54.840 -0.056 0.000 0.757 262 L CB -0.809 41.241 42.059 -0.015 0.000 0.899 262 L HN 0.374 nan 8.230 nan 0.000 0.434 263 D N -0.409 119.984 120.400 -0.013 0.000 2.144 263 D HA -0.195 4.452 4.640 0.012 0.000 0.200 263 D C 2.036 178.317 176.300 -0.031 0.000 0.978 263 D CA 0.935 54.934 54.000 -0.003 0.000 0.833 263 D CB -0.015 40.786 40.800 0.001 0.000 0.961 263 D HN 0.116 nan 8.370 nan 0.000 0.470 264 M N -0.211 119.342 119.600 -0.079 0.000 2.296 264 M HA -0.052 4.435 4.480 0.012 0.000 0.265 264 M C 1.401 177.607 176.300 -0.156 0.000 1.064 264 M CA 1.176 56.379 55.300 -0.162 0.000 1.109 264 M CB -0.193 32.201 32.600 -0.343 0.000 1.396 264 M HN 0.068 nan 8.290 nan 0.000 0.430 265 C N -0.278 118.907 119.300 -0.191 0.000 2.446 265 C HA 0.163 4.630 4.460 0.012 0.000 0.279 265 C C 2.760 177.733 174.990 -0.027 0.000 1.366 265 C CA 0.709 59.533 59.018 -0.323 0.000 1.763 265 C CB -1.704 25.652 27.740 -0.640 0.000 1.929 265 C HN 0.683 nan 8.230 nan 0.000 0.509 266 A N 0.241 123.070 122.820 0.015 0.000 2.067 266 A HA 0.290 4.617 4.320 0.012 0.000 0.217 266 A C 2.240 179.869 177.584 0.076 0.000 1.156 266 A CA 1.511 53.598 52.037 0.083 0.000 0.683 266 A CB -0.420 18.654 19.000 0.124 0.000 0.808 266 A HN 0.520 nan 8.150 nan 0.000 0.455 267 A N -0.418 122.429 122.820 0.045 0.000 1.898 267 A HA 0.123 4.450 4.320 0.012 0.000 0.214 267 A C 2.087 179.662 177.584 -0.015 0.000 1.183 267 A CA 1.099 53.164 52.037 0.048 0.000 0.622 267 A CB -0.487 18.562 19.000 0.082 0.000 0.824 267 A HN 0.447 nan 8.150 nan 0.000 0.444 268 L N -0.447 120.757 121.223 -0.032 0.000 2.046 268 L HA -0.188 4.159 4.340 0.012 0.000 0.208 268 L C 2.603 179.438 176.870 -0.058 0.000 1.077 268 L CA 1.980 56.792 54.840 -0.047 0.000 0.747 268 L CB -0.297 41.801 42.059 0.066 0.000 0.896 268 L HN 0.496 nan 8.230 nan 0.000 0.432 269 K N -0.255 120.170 120.400 0.041 0.000 2.020 269 K HA -0.239 4.088 4.320 0.012 0.000 0.212 269 K C 1.902 178.420 176.600 -0.136 0.000 1.050 269 K CA 1.720 57.974 56.287 -0.055 0.000 0.929 269 K CB 0.017 32.537 32.500 0.034 0.000 0.714 269 K HN 0.270 nan 8.250 nan 0.000 0.443 270 E N 0.774 120.926 120.200 -0.080 0.000 2.153 270 E HA -0.171 4.186 4.350 0.012 0.000 0.194 270 E C 2.124 178.682 176.600 -0.071 0.000 0.988 270 E CA 0.867 57.226 56.400 -0.069 0.000 0.811 270 E CB -0.152 29.546 29.700 -0.003 0.000 0.746 270 E HN 0.397 nan 8.360 nan 0.000 0.466 271 L N 0.289 121.460 121.223 -0.087 0.000 2.141 271 L HA -0.131 4.216 4.340 0.012 0.000 0.209 271 L C 2.452 179.205 176.870 -0.195 0.000 1.094 271 L CA 0.628 55.412 54.840 -0.092 0.000 0.763 271 L CB -0.272 41.708 42.059 -0.131 0.000 0.908 271 L HN 0.102 nan 8.230 nan 0.000 0.437 272 L N -1.291 119.716 121.223 -0.361 0.000 2.095 272 L HA -0.170 4.177 4.340 0.012 0.000 0.204 272 L C 2.568 178.979 176.870 -0.765 0.000 1.080 272 L CA 0.817 55.233 54.840 -0.706 0.000 0.759 272 L CB -0.322 41.140 42.059 -0.994 0.000 0.914 272 L HN 0.207 nan 8.230 nan 0.000 0.439 273 Q N 0.168 119.708 119.800 -0.434 0.000 2.016 273 Q HA -0.129 4.218 4.340 0.012 0.000 0.200 273 Q C 1.971 177.930 176.000 -0.068 0.000 0.978 273 Q CA 1.753 57.451 55.803 -0.175 0.000 0.833 273 Q CB 0.047 28.731 28.738 -0.090 0.000 0.895 273 Q HN 0.452 nan 8.270 nan 0.000 0.427 274 N N -1.479 117.187 118.700 -0.055 0.000 2.482 274 N HA 0.202 4.949 4.740 0.012 0.000 0.179 274 N C 0.551 176.076 175.510 0.024 0.000 1.039 274 N CA 1.027 54.081 53.050 0.006 0.000 0.884 274 N CB 0.457 38.964 38.487 0.034 0.000 1.113 274 N HN 0.264 nan 8.380 nan 0.000 0.440 275 G N 1.052 109.864 108.800 0.020 0.000 2.728 275 G HA2 -0.267 3.700 3.960 0.012 0.000 0.294 275 G HA3 -0.267 3.700 3.960 0.012 0.000 0.294 275 G C 0.560 175.554 174.900 0.157 0.000 1.342 275 G CA 0.093 45.229 45.100 0.061 0.000 0.866 275 G HN 0.051 nan 8.290 nan 0.000 0.534 276 M N 0.626 120.337 119.600 0.185 0.000 2.159 276 M HA 0.064 4.551 4.480 0.012 0.000 0.263 276 M C 1.508 177.820 176.300 0.020 0.000 1.063 276 M CA 1.749 57.191 55.300 0.237 0.000 1.110 276 M CB -0.462 32.257 32.600 0.200 0.000 1.374 276 M HN 0.908 nan 8.290 nan 0.000 0.411 277 N N 0.327 119.036 118.700 0.016 0.000 2.608 277 N HA -0.208 4.539 4.740 0.012 0.000 0.273 277 N C 0.615 176.072 175.510 -0.089 0.000 1.133 277 N CA 0.424 53.457 53.050 -0.028 0.000 0.726 277 N CB -0.899 37.577 38.487 -0.018 0.000 0.890 277 N HN 0.741 nan 8.380 nan 0.000 0.548 278 G N 0.551 109.309 108.800 -0.069 0.000 2.284 278 G HA2 -0.346 3.621 3.960 0.012 0.000 0.247 278 G HA3 -0.346 3.621 3.960 0.012 0.000 0.247 278 G C 0.406 175.225 174.900 -0.134 0.000 1.012 278 G CA 0.816 45.863 45.100 -0.089 0.000 0.618 278 G HN 0.664 nan 8.290 nan 0.000 0.521 279 R N 0.538 120.900 120.500 -0.230 0.000 2.531 279 R HA 0.660 5.007 4.340 0.012 0.000 0.260 279 R C 0.245 176.494 176.300 -0.085 0.000 1.144 279 R CA 0.428 56.308 56.100 -0.367 0.000 1.171 279 R CB 0.558 30.218 30.300 -1.066 0.000 1.199 279 R HN 0.405 nan 8.270 nan 0.000 0.594 280 T N -1.688 112.885 114.554 0.031 0.000 2.916 280 T HA 0.551 4.908 4.350 0.012 0.000 0.305 280 T C -0.320 174.688 174.700 0.514 0.000 1.119 280 T CA -0.790 61.464 62.100 0.257 0.000 1.008 280 T CB 1.141 70.100 68.868 0.152 0.000 1.129 280 T HN 0.305 nan 8.240 nan 0.000 0.480 281 I N 3.155 123.963 120.570 0.398 0.000 2.355 281 I HA 0.326 4.503 4.170 0.012 0.000 0.288 281 I C -0.341 175.791 176.117 0.027 0.000 0.999 281 I CA -0.946 60.457 61.300 0.173 0.000 1.163 281 I CB 1.421 39.345 38.000 -0.127 0.000 1.316 281 I HN 0.577 nan 8.210 nan 0.000 0.454 282 L N 6.949 128.154 121.223 -0.030 0.000 3.678 282 L HA -0.262 4.085 4.340 0.012 0.000 0.425 282 L C 1.321 178.278 176.870 0.146 0.000 1.240 282 L CA 1.549 56.380 54.840 -0.015 0.000 0.876 282 L CB -1.907 40.022 42.059 -0.217 0.000 1.766 282 L HN 1.084 nan 8.230 nan 0.000 0.917 283 G N -2.247 106.643 108.800 0.149 0.000 2.347 283 G HA2 -0.341 3.626 3.960 0.012 0.000 0.247 283 G HA3 -0.341 3.626 3.960 0.012 0.000 0.247 283 G C 0.567 175.578 174.900 0.184 0.000 1.037 283 G CA 0.846 46.037 45.100 0.152 0.000 0.622 283 G HN 0.995 nan 8.290 nan 0.000 0.521 284 S N 0.281 116.144 115.700 0.272 0.000 2.601 284 S HA 0.566 5.043 4.470 0.012 0.000 0.271 284 S C 1.577 176.327 174.600 0.251 0.000 1.305 284 S CA 1.069 59.438 58.200 0.281 0.000 1.022 284 S CB 1.202 64.647 63.200 0.410 0.000 0.940 284 S HN 1.160 nan 8.310 nan 0.000 0.525 285 T N 0.714 115.374 114.554 0.176 0.000 3.044 285 T HA 0.344 4.701 4.350 0.012 0.000 0.260 285 T C 0.259 175.038 174.700 0.131 0.000 1.019 285 T CA -0.219 61.969 62.100 0.147 0.000 0.921 285 T CB -0.806 68.117 68.868 0.091 0.000 1.053 285 T HN 0.602 nan 8.240 nan 0.000 0.533 286 I N -1.774 118.867 120.570 0.119 0.000 3.002 286 I HA 0.661 4.838 4.170 0.012 0.000 0.310 286 I C -1.053 175.059 176.117 -0.008 0.000 1.087 286 I CA -1.965 59.364 61.300 0.050 0.000 1.017 286 I CB 1.661 39.656 38.000 -0.009 0.000 1.226 286 I HN -0.157 nan 8.210 nan 0.000 0.443 287 L N 2.565 123.755 121.223 -0.055 0.000 2.268 287 L HA 0.450 4.797 4.340 0.012 0.000 0.289 287 L C 0.032 176.641 176.870 -0.434 0.000 1.064 287 L CA -0.245 54.500 54.840 -0.158 0.000 0.824 287 L CB 0.402 42.498 42.059 0.060 0.000 1.202 287 L HN 0.625 nan 8.230 nan 0.000 0.433 288 E N 2.753 122.300 120.200 -1.089 0.000 2.344 288 E HA 0.007 4.364 4.350 0.012 0.000 0.270 288 E C 0.090 176.374 176.600 -0.527 0.000 1.021 288 E CA 0.009 55.863 56.400 -0.910 0.000 0.887 288 E CB 0.743 29.631 29.700 -1.354 0.000 0.997 288 E HN 0.552 nan 8.360 nan 0.000 0.429 289 D N 2.860 123.066 120.400 -0.323 0.000 2.535 289 D HA 0.017 4.664 4.640 0.012 0.000 0.229 289 D C -0.208 175.985 176.300 -0.179 0.000 1.238 289 D CA -0.023 53.860 54.000 -0.194 0.000 0.824 289 D CB 0.108 40.780 40.800 -0.214 0.000 1.045 289 D HN 0.477 nan 8.370 nan 0.000 0.500 290 E N 0.012 120.058 120.200 -0.258 0.000 2.585 290 E HA 0.203 4.560 4.350 0.012 0.000 0.206 290 E C -0.847 175.484 176.600 -0.449 0.000 1.007 290 E CA -0.311 55.880 56.400 -0.349 0.000 1.028 290 E CB 0.311 29.749 29.700 -0.435 0.000 1.087 290 E HN 0.166 nan 8.360 nan 0.000 0.455 291 F N 1.281 121.221 119.950 -0.017 0.000 2.430 291 F HA 0.136 4.669 4.527 0.010 0.000 0.362 291 F C 0.784 176.652 175.800 0.112 0.000 1.103 291 F CA -1.035 57.027 58.000 0.104 0.000 1.045 291 F CB 1.371 40.537 39.000 0.277 0.000 1.276 291 F HN -0.161 nan 8.300 nan 0.000 0.444 292 T N 0.662 115.363 114.554 0.246 0.000 2.898 292 T HA 0.155 4.512 4.350 0.012 0.000 0.301 292 T C -1.839 173.019 174.700 0.263 0.000 1.049 292 T CA -1.561 60.666 62.100 0.211 0.000 1.095 292 T CB 1.332 70.306 68.868 0.178 0.000 0.976 292 T HN 0.226 nan 8.240 nan 0.000 0.539 293 P HA -0.100 nan 4.420 nan 0.000 0.217 293 P C 1.101 178.506 177.300 0.176 0.000 1.148 293 P CA 0.982 64.181 63.100 0.164 0.000 0.834 293 P CB -0.130 31.639 31.700 0.115 0.000 0.783 294 F N 0.563 120.576 119.950 0.104 0.000 2.134 294 F HA -0.197 4.336 4.527 0.010 0.000 0.299 294 F C 1.820 177.695 175.800 0.124 0.000 1.097 294 F CA 1.520 59.582 58.000 0.102 0.000 1.264 294 F CB -0.299 38.763 39.000 0.104 0.000 1.001 294 F HN -0.134 nan 8.300 nan 0.000 0.479 295 D N -0.185 120.469 120.400 0.424 0.000 2.117 295 D HA -0.166 4.481 4.640 0.012 0.000 0.197 295 D C 2.505 178.986 176.300 0.302 0.000 0.987 295 D CA 1.493 55.705 54.000 0.353 0.000 0.829 295 D CB -0.794 40.230 40.800 0.373 0.000 0.961 295 D HN 0.189 nan 8.370 nan 0.000 0.460 296 V N 1.053 121.146 119.914 0.300 0.000 2.237 296 V HA -0.231 3.896 4.120 0.012 0.000 0.245 296 V C 2.776 178.955 176.094 0.142 0.000 1.046 296 V CA 1.237 63.691 62.300 0.256 0.000 1.007 296 V CB -0.686 31.223 31.823 0.144 0.000 0.638 296 V HN 0.042 nan 8.190 nan 0.000 0.445 297 V N 0.196 120.138 119.914 0.047 0.000 2.282 297 V HA -0.353 3.774 4.120 0.012 0.000 0.249 297 V C 2.577 178.659 176.094 -0.020 0.000 1.057 297 V CA 2.658 64.937 62.300 -0.034 0.000 1.032 297 V CB -0.893 30.846 31.823 -0.141 0.000 0.645 297 V HN 0.533 nan 8.190 nan 0.000 0.447 298 R N -0.276 120.227 120.500 0.005 0.000 2.105 298 R HA -0.204 4.143 4.340 0.012 0.000 0.239 298 R C 2.192 178.521 176.300 0.047 0.000 1.135 298 R CA 1.884 58.007 56.100 0.039 0.000 0.967 298 R CB -0.118 30.272 30.300 0.150 0.000 0.861 298 R HN 0.590 nan 8.270 nan 0.000 0.442 299 Q N -1.089 118.757 119.800 0.076 0.000 2.356 299 Q HA 0.113 4.460 4.340 0.012 0.000 0.205 299 Q C 0.119 176.167 176.000 0.081 0.000 0.901 299 Q CA -0.220 55.611 55.803 0.046 0.000 0.938 299 Q CB 0.851 29.577 28.738 -0.021 0.000 1.081 299 Q HN 0.301 nan 8.270 nan 0.000 0.517 300 C N 0.000 119.359 119.300 0.098 0.000 2.653 300 C HA 0.000 4.467 4.460 0.012 0.000 0.325 300 C CA 0.000 59.066 59.018 0.081 0.000 1.963 300 C CB 0.000 27.775 27.740 0.058 0.000 2.134 300 C HN 0.000 nan 8.230 nan 0.000 0.568