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 2z9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGFRKMAFPS GKVEGCMVQV TCGTTTLNGL WLDDTVYCPR HVICXXXXXL DATA SEQUENCE NPNYEDLLIR KSNHSFLVQA GNVQLRVIGH SMQNCLLRLK VDTSNPKTPK DATA SEQUENCE YKFVRIQPGQ TFSVLACYNG SPSGVYQCAM RPNHTIKGSF LNGSCGSVGF DATA SEQUENCE NIDYDCVSFC YMHHMELPTG VHAGTDLEGK FYGPFVDRQT AQAAGTDTTI DATA SEQUENCE TLNVLAWLYA AVINGDRWFL NRFTTTLNDF NLVAMKYNYE PLTQDHVDIL DATA SEQUENCE GPLSAQTGIA VLDMCAALKE LLQNGMNGRT ILGSTILEDE FTPFDVVRQC DATA SEQUENCE SGVTF 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 0.000 174.624 174.600 0.039 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 G N 1.463 110.299 108.800 0.059 0.000 2.819 2 G HA2 -0.087 3.874 3.960 0.001 0.000 0.682 2 G HA3 -0.087 3.874 3.960 0.001 0.000 0.682 2 G C -0.990 174.001 174.900 0.152 0.000 1.481 2 G CA -0.292 44.861 45.100 0.090 0.000 0.904 2 G HN 0.604 nan 8.290 nan 0.000 0.563 3 F N 0.803 120.742 119.950 -0.019 0.000 2.547 3 F HA 0.837 5.364 4.527 0.001 0.000 0.316 3 F C 0.106 175.927 175.800 0.035 0.000 1.121 3 F CA -1.104 56.869 58.000 -0.045 0.000 0.911 3 F CB 2.216 41.135 39.000 -0.135 0.000 1.179 3 F HN 0.643 nan 8.300 nan 0.000 0.443 4 R N 3.138 123.424 120.500 -0.356 0.000 2.686 4 R HA 0.390 4.730 4.340 0.001 0.000 0.283 4 R C -1.415 174.895 176.300 0.016 0.000 0.978 4 R CA -1.194 54.856 56.100 -0.083 0.000 0.897 4 R CB 1.571 31.821 30.300 -0.083 0.000 1.192 4 R HN 0.469 nan 8.270 nan 0.000 0.457 5 K N 4.567 125.107 120.400 0.233 0.000 2.351 5 K HA 0.174 4.494 4.320 0.001 0.000 0.287 5 K C -0.489 176.080 176.600 -0.051 0.000 1.068 5 K CA 0.329 56.690 56.287 0.124 0.000 0.998 5 K CB -0.111 32.346 32.500 -0.071 0.000 0.968 5 K HN 0.629 nan 8.250 nan 0.000 0.464 6 M N 2.150 121.692 119.600 -0.097 0.000 2.662 6 M HA 0.727 5.207 4.480 0.001 0.000 0.310 6 M C -0.830 175.341 176.300 -0.214 0.000 1.204 6 M CA -1.073 54.141 55.300 -0.143 0.000 0.891 6 M CB 2.207 34.725 32.600 -0.136 0.000 1.732 6 M HN 0.364 nan 8.290 nan 0.000 0.467 7 A N 1.400 124.120 122.820 -0.167 0.000 2.282 7 A HA 0.797 5.118 4.320 0.001 0.000 0.319 7 A C -1.006 176.485 177.584 -0.155 0.000 1.121 7 A CA -0.609 51.321 52.037 -0.179 0.000 0.836 7 A CB 0.451 19.395 19.000 -0.094 0.000 1.146 7 A HN 0.732 nan 8.150 nan 0.000 0.494 8 F N 0.869 120.747 119.950 -0.120 0.000 2.459 8 F HA 0.348 4.875 4.527 0.001 0.000 0.346 8 F C -1.638 174.165 175.800 0.004 0.000 1.128 8 F CA -1.198 56.734 58.000 -0.114 0.000 1.268 8 F CB 0.166 39.049 39.000 -0.194 0.000 1.161 8 F HN 0.313 nan 8.300 nan 0.000 0.583 9 P HA 0.008 nan 4.420 nan 0.000 0.266 9 P C 0.023 177.439 177.300 0.193 0.000 1.195 9 P CA 0.232 63.431 63.100 0.165 0.000 0.768 9 P CB 0.583 32.375 31.700 0.154 0.000 0.838 10 S N 0.606 116.406 115.700 0.167 0.000 2.540 10 S HA 0.104 4.575 4.470 0.001 0.000 0.218 10 S C 1.982 176.578 174.600 -0.008 0.000 0.977 10 S CA 0.281 58.561 58.200 0.132 0.000 0.918 10 S CB -0.681 62.641 63.200 0.203 0.000 0.806 10 S HN 0.481 nan 8.310 nan 0.000 0.496 11 G N 2.883 111.691 108.800 0.013 0.000 2.513 11 G HA2 -0.257 3.703 3.960 0.001 0.000 0.219 11 G HA3 -0.257 3.703 3.960 0.001 0.000 0.219 11 G C 1.434 176.306 174.900 -0.047 0.000 1.160 11 G CA 0.943 46.041 45.100 -0.004 0.000 0.767 11 G HN 0.582 nan 8.290 nan 0.000 0.571 12 K N -0.330 120.020 120.400 -0.083 0.000 2.280 12 K HA 0.038 4.358 4.320 0.001 0.000 0.202 12 K C 2.349 178.859 176.600 -0.149 0.000 1.047 12 K CA 0.799 57.021 56.287 -0.108 0.000 0.942 12 K CB 0.026 32.451 32.500 -0.126 0.000 0.739 12 K HN 0.300 nan 8.250 nan 0.000 0.457 13 V N 0.722 120.483 119.914 -0.255 0.000 2.825 13 V HA -0.084 4.036 4.120 0.001 0.000 0.246 13 V C 1.688 177.721 176.094 -0.103 0.000 1.068 13 V CA 1.052 63.202 62.300 -0.249 0.000 1.088 13 V CB -0.070 31.342 31.823 -0.685 0.000 0.733 13 V HN 0.231 nan 8.190 nan 0.000 0.468 14 E N 1.049 121.204 120.200 -0.074 0.000 2.118 14 E HA -0.181 4.169 4.350 0.001 0.000 0.195 14 E C 2.213 178.817 176.600 0.007 0.000 0.992 14 E CA 1.354 57.749 56.400 -0.009 0.000 0.804 14 E CB -0.398 29.309 29.700 0.011 0.000 0.741 14 E HN 0.624 nan 8.360 nan 0.000 0.458 15 G N -0.131 108.663 108.800 -0.010 0.000 2.625 15 G HA2 -0.198 3.762 3.960 0.001 0.000 0.214 15 G HA3 -0.198 3.762 3.960 0.001 0.000 0.214 15 G C 1.154 176.054 174.900 0.001 0.000 1.132 15 G CA 0.554 45.652 45.100 -0.004 0.000 0.782 15 G HN 0.295 nan 8.290 nan 0.000 0.538 16 C N 0.694 119.997 119.300 0.005 0.000 3.104 16 C HA 0.467 4.927 4.460 0.001 0.000 0.284 16 C C 0.421 175.469 174.990 0.096 0.000 1.326 16 C CA -0.935 58.101 59.018 0.029 0.000 1.725 16 C CB -0.888 26.826 27.740 -0.044 0.000 2.156 16 C HN 0.222 nan 8.230 nan 0.000 0.638 17 M N 2.403 122.050 119.600 0.078 0.000 2.188 17 M HA 0.492 4.972 4.480 0.001 0.000 0.357 17 M C -0.117 176.231 176.300 0.081 0.000 1.204 17 M CA 0.059 55.393 55.300 0.058 0.000 1.095 17 M CB 0.710 33.327 32.600 0.028 0.000 1.604 17 M HN 0.205 nan 8.290 nan 0.000 0.464 18 V N 1.398 121.334 119.914 0.037 0.000 3.102 18 V HA 0.632 4.752 4.120 0.001 0.000 0.312 18 V C -0.845 175.221 176.094 -0.046 0.000 1.135 18 V CA -1.029 61.265 62.300 -0.010 0.000 1.022 18 V CB 2.119 33.891 31.823 -0.085 0.000 1.056 18 V HN 0.877 nan 8.190 nan 0.000 0.436 19 Q N 1.039 120.807 119.800 -0.054 0.000 2.278 19 Q HA 0.688 5.029 4.340 0.001 0.000 0.257 19 Q C -1.647 174.310 176.000 -0.072 0.000 0.928 19 Q CA -0.555 55.220 55.803 -0.048 0.000 0.932 19 Q CB 1.892 30.617 28.738 -0.022 0.000 1.221 19 Q HN 0.797 nan 8.270 nan 0.000 0.434 20 V N 3.880 123.751 119.914 -0.071 0.000 2.444 20 V HA 0.432 4.552 4.120 0.001 0.000 0.294 20 V C -0.568 175.509 176.094 -0.029 0.000 1.022 20 V CA -0.500 61.757 62.300 -0.071 0.000 0.850 20 V CB 1.936 33.689 31.823 -0.116 0.000 0.992 20 V HN 0.841 nan 8.190 nan 0.000 0.426 21 T N 3.608 118.165 114.554 0.004 0.000 2.841 21 T HA 0.312 4.663 4.350 0.001 0.000 0.285 21 T C -0.757 173.973 174.700 0.050 0.000 0.991 21 T CA -0.299 61.813 62.100 0.021 0.000 0.966 21 T CB 1.299 70.172 68.868 0.009 0.000 0.962 21 T HN 0.663 nan 8.240 nan 0.000 0.438 22 C N 4.351 123.682 119.300 0.050 0.000 2.647 22 C HA 0.714 5.174 4.460 0.001 0.000 0.273 22 C C 1.357 176.341 174.990 -0.010 0.000 1.088 22 C CA 0.745 59.779 59.018 0.027 0.000 1.529 22 C CB -1.680 26.119 27.740 0.099 0.000 1.810 22 C HN 1.254 nan 8.230 nan 0.000 0.422 23 G N 3.864 112.646 108.800 -0.030 0.000 2.588 23 G HA2 -0.336 3.625 3.960 0.001 0.000 0.273 23 G HA3 -0.336 3.625 3.960 0.001 0.000 0.273 23 G C 1.154 176.052 174.900 -0.004 0.000 1.211 23 G CA 0.914 45.999 45.100 -0.025 0.000 0.958 23 G HN 0.890 nan 8.290 nan 0.000 0.543 24 T N 0.884 115.442 114.554 0.006 0.000 3.054 24 T HA 0.292 4.642 4.350 0.001 0.000 0.259 24 T C 1.143 175.860 174.700 0.028 0.000 1.092 24 T CA 2.081 64.190 62.100 0.016 0.000 1.121 24 T CB -0.413 68.466 68.868 0.017 0.000 0.912 24 T HN 0.779 nan 8.240 nan 0.000 0.489 25 T N 2.653 117.228 114.554 0.034 0.000 2.723 25 T HA 0.437 4.787 4.350 0.001 0.000 0.297 25 T C -0.421 174.299 174.700 0.032 0.000 0.925 25 T CA -0.233 61.895 62.100 0.046 0.000 1.030 25 T CB 1.147 70.054 68.868 0.065 0.000 0.905 25 T HN 0.084 nan 8.240 nan 0.000 0.502 26 T N 5.109 119.683 114.554 0.033 0.000 2.823 26 T HA 0.701 5.052 4.350 0.001 0.000 0.279 26 T C -0.472 174.236 174.700 0.013 0.000 0.998 26 T CA -0.668 61.444 62.100 0.020 0.000 0.994 26 T CB 0.725 69.611 68.868 0.029 0.000 0.960 26 T HN 0.512 nan 8.240 nan 0.000 0.448 27 L N 1.199 122.407 121.223 -0.025 0.000 2.816 27 L HA 0.727 5.068 4.340 0.001 0.000 0.262 27 L C -1.013 175.808 176.870 -0.082 0.000 1.106 27 L CA -1.132 53.674 54.840 -0.057 0.000 0.973 27 L CB 0.707 42.692 42.059 -0.124 0.000 1.570 27 L HN 0.302 nan 8.230 nan 0.000 0.379 28 N N -0.441 118.187 118.700 -0.119 0.000 2.466 28 N HA 0.737 5.478 4.740 0.001 0.000 0.294 28 N C -0.660 174.763 175.510 -0.144 0.000 1.129 28 N CA 0.009 52.991 53.050 -0.113 0.000 0.931 28 N CB 2.021 40.441 38.487 -0.112 0.000 1.193 28 N HN 1.020 nan 8.380 nan 0.000 0.500 29 G N 0.009 108.740 108.800 -0.115 0.000 2.533 29 G HA2 0.534 4.494 3.960 0.001 0.000 0.304 29 G HA3 0.534 4.494 3.960 0.001 0.000 0.304 29 G C -1.466 173.393 174.900 -0.069 0.000 1.263 29 G CA -0.431 44.598 45.100 -0.118 0.000 0.964 29 G HN 0.373 nan 8.290 nan 0.000 0.479 30 L N 1.147 122.336 121.223 -0.056 0.000 2.280 30 L HA 0.674 5.014 4.340 0.001 0.000 0.287 30 L C -1.300 175.635 176.870 0.108 0.000 1.023 30 L CA -1.031 53.771 54.840 -0.064 0.000 0.819 30 L CB 1.032 42.926 42.059 -0.276 0.000 1.212 30 L HN 0.553 nan 8.230 nan 0.000 0.420 31 W N 8.018 129.255 121.300 -0.105 0.000 2.283 31 W HA 0.596 5.256 4.660 0.001 0.000 0.317 31 W C -1.838 174.641 176.519 -0.066 0.000 1.042 31 W CA -1.302 56.002 57.345 -0.068 0.000 1.348 31 W CB 0.615 30.038 29.460 -0.063 0.000 1.216 31 W HN 0.368 nan 8.180 nan 0.000 0.404 32 L N 8.025 129.282 121.223 0.057 0.000 2.381 32 L HA 0.292 4.633 4.340 0.001 0.000 0.274 32 L C 0.538 177.406 176.870 -0.004 0.000 0.988 32 L CA -0.850 53.919 54.840 -0.119 0.000 0.824 32 L CB 1.767 43.645 42.059 -0.301 0.000 1.263 32 L HN 0.426 nan 8.230 nan 0.000 0.410 33 D N 1.846 122.190 120.400 -0.093 0.000 3.608 33 D HA -0.275 4.365 4.640 0.001 0.000 0.152 33 D C 0.293 176.629 176.300 0.060 0.000 0.971 33 D CA 2.162 56.148 54.000 -0.022 0.000 1.072 33 D CB -0.256 40.592 40.800 0.081 0.000 0.507 33 D HN 0.942 nan 8.370 nan 0.000 0.520 34 D N 0.614 121.098 120.400 0.141 0.000 2.615 34 D HA 0.194 4.835 4.640 0.001 0.000 0.236 34 D C -0.439 175.959 176.300 0.164 0.000 1.233 34 D CA 0.002 54.136 54.000 0.223 0.000 0.829 34 D CB -0.041 40.840 40.800 0.135 0.000 1.024 34 D HN 0.099 nan 8.370 nan 0.000 0.490 35 T N -0.395 114.259 114.554 0.167 0.000 2.861 35 T HA 0.444 4.795 4.350 0.001 0.000 0.287 35 T C -0.567 174.112 174.700 -0.035 0.000 1.003 35 T CA -0.619 61.454 62.100 -0.046 0.000 0.977 35 T CB 2.479 71.223 68.868 -0.206 0.000 0.996 35 T HN -0.126 nan 8.240 nan 0.000 0.448 36 V N 3.968 123.744 119.914 -0.230 0.000 2.357 36 V HA 0.401 4.522 4.120 0.001 0.000 0.284 36 V C -1.138 174.738 176.094 -0.364 0.000 1.018 36 V CA -0.887 61.302 62.300 -0.186 0.000 0.841 36 V CB 0.406 32.090 31.823 -0.233 0.000 0.991 36 V HN 0.818 nan 8.190 nan 0.000 0.437 37 Y N 4.038 124.250 120.300 -0.147 0.000 2.323 37 Y HA 0.642 5.192 4.550 0.001 0.000 0.331 37 Y C 0.592 176.342 175.900 -0.249 0.000 1.092 37 Y CA -0.478 57.500 58.100 -0.203 0.000 1.150 37 Y CB 1.545 39.864 38.460 -0.235 0.000 1.200 37 Y HN 0.839 nan 8.280 nan 0.000 0.472 38 C N 2.525 121.731 119.300 -0.156 0.000 3.288 38 C HA 0.671 5.132 4.460 0.001 0.000 0.318 38 C C -3.013 171.787 174.990 -0.317 0.000 1.356 38 C CA -2.651 56.218 59.018 -0.247 0.000 1.359 38 C CB 1.813 29.399 27.740 -0.257 0.000 1.688 38 C HN 0.541 nan 8.230 nan 0.000 0.467 39 P HA 0.172 nan 4.420 nan 0.000 0.268 39 P C 0.590 177.624 177.300 -0.444 0.000 1.205 39 P CA 0.360 63.105 63.100 -0.592 0.000 0.771 39 P CB 0.573 31.617 31.700 -1.094 0.000 0.858 40 R N 3.399 123.722 120.500 -0.295 0.000 2.139 40 R HA -0.193 4.148 4.340 0.001 0.000 0.243 40 R C 1.886 177.946 176.300 -0.400 0.000 1.145 40 R CA 1.406 57.291 56.100 -0.359 0.000 0.976 40 R CB -0.562 29.458 30.300 -0.467 0.000 0.866 40 R HN 0.642 nan 8.270 nan 0.000 0.449 41 H N -0.670 118.215 119.070 -0.309 0.000 2.574 41 H HA -0.009 4.547 4.556 0.000 0.000 0.277 41 H C 1.398 176.755 175.328 0.048 0.000 1.058 41 H CA 0.511 56.542 56.048 -0.029 0.000 1.171 41 H CB -0.014 29.835 29.762 0.145 0.000 1.304 41 H HN 0.151 nan 8.280 nan 0.000 0.620 42 V N 1.923 121.771 119.914 -0.110 0.000 2.951 42 V HA -0.052 4.068 4.120 0.001 0.000 0.255 42 V C 1.786 177.941 176.094 0.103 0.000 1.088 42 V CA 0.511 62.791 62.300 -0.033 0.000 1.109 42 V CB -0.427 31.340 31.823 -0.094 0.000 0.724 42 V HN 0.566 nan 8.190 nan 0.000 0.471 43 I N -1.247 119.416 120.570 0.155 0.000 2.967 43 I HA 0.293 4.463 4.170 0.001 0.000 0.284 43 I C 0.064 176.291 176.117 0.184 0.000 1.145 43 I CA -0.194 61.216 61.300 0.185 0.000 1.704 43 I CB -1.174 36.964 38.000 0.231 0.000 1.385 43 I HN 0.121 nan 8.210 nan 0.000 0.673 51 N N 0.918 119.562 118.700 -0.093 0.000 2.776 51 N HA -0.114 4.626 4.740 0.001 0.000 0.249 51 N C -2.130 173.277 175.510 -0.172 0.000 1.111 51 N CA 0.881 53.865 53.050 -0.110 0.000 0.711 51 N CB -0.325 38.121 38.487 -0.069 0.000 1.065 51 N HN 0.478 nan 8.380 nan 0.000 0.556 52 P HA 0.077 nan 4.420 nan 0.000 0.268 52 P C -0.427 176.632 177.300 -0.401 0.000 1.205 52 P CA 0.004 62.903 63.100 -0.334 0.000 0.771 52 P CB 0.512 31.967 31.700 -0.408 0.000 0.858 53 N N 2.233 120.804 118.700 -0.215 0.000 3.245 53 N HA -0.002 4.739 4.740 0.001 0.000 0.296 53 N C 1.064 176.546 175.510 -0.046 0.000 1.254 53 N CA -0.244 52.739 53.050 -0.112 0.000 1.190 53 N CB -0.588 37.872 38.487 -0.044 0.000 1.460 53 N HN 0.342 nan 8.380 nan 0.000 0.538 54 Y N 0.974 121.301 120.300 0.044 0.000 2.024 54 Y HA -0.426 4.124 4.550 0.000 0.000 0.257 54 Y C 2.358 178.288 175.900 0.050 0.000 1.233 54 Y CA 2.295 60.429 58.100 0.056 0.000 1.087 54 Y CB -0.270 38.231 38.460 0.069 0.000 0.905 54 Y HN 0.506 nan 8.280 nan 0.000 0.503 55 E N 0.434 120.765 120.200 0.217 0.000 2.200 55 E HA -0.401 3.949 4.350 0.001 0.000 0.211 55 E C 1.671 178.327 176.600 0.094 0.000 1.048 55 E CA 2.134 58.610 56.400 0.127 0.000 0.851 55 E CB -0.368 29.386 29.700 0.091 0.000 0.747 55 E HN 0.633 nan 8.360 nan 0.000 0.462 56 D N -0.541 119.903 120.400 0.073 0.000 2.120 56 D HA -0.107 4.534 4.640 0.001 0.000 0.202 56 D C 1.944 178.277 176.300 0.056 0.000 0.972 56 D CA 0.837 54.866 54.000 0.049 0.000 0.837 56 D CB -0.081 40.733 40.800 0.023 0.000 0.989 56 D HN 0.217 nan 8.370 nan 0.000 0.469 57 L N 0.497 121.760 121.223 0.066 0.000 2.551 57 L HA -0.029 4.311 4.340 0.001 0.000 0.230 57 L C 1.970 178.890 176.870 0.084 0.000 1.163 57 L CA 0.577 55.457 54.840 0.066 0.000 0.826 57 L CB -0.655 41.454 42.059 0.084 0.000 0.943 57 L HN 0.216 nan 8.230 nan 0.000 0.452 58 L N -1.012 120.280 121.223 0.116 0.000 2.240 58 L HA -0.059 4.281 4.340 0.001 0.000 0.211 58 L C 2.193 179.135 176.870 0.120 0.000 1.106 58 L CA 1.390 56.320 54.840 0.150 0.000 0.793 58 L CB -0.209 41.949 42.059 0.165 0.000 0.927 58 L HN 0.179 nan 8.230 nan 0.000 0.446 59 I N -0.633 119.983 120.570 0.077 0.000 2.163 59 I HA -0.260 3.911 4.170 0.001 0.000 0.240 59 I C 2.222 178.340 176.117 0.003 0.000 1.081 59 I CA 0.890 62.222 61.300 0.052 0.000 1.353 59 I CB -0.353 37.670 38.000 0.038 0.000 1.054 59 I HN 0.212 nan 8.210 nan 0.000 0.407 60 R N 1.002 121.495 120.500 -0.013 0.000 2.316 60 R HA -0.082 4.258 4.340 0.001 0.000 0.232 60 R C 0.311 176.541 176.300 -0.117 0.000 1.137 60 R CA 0.737 56.806 56.100 -0.051 0.000 1.012 60 R CB -0.551 29.724 30.300 -0.041 0.000 0.859 60 R HN 0.262 nan 8.270 nan 0.000 0.474 61 K N 1.244 121.565 120.400 -0.131 0.000 2.156 61 K HA 0.322 4.642 4.320 0.001 0.000 0.271 61 K C -0.262 176.114 176.600 -0.373 0.000 0.995 61 K CA -0.214 55.897 56.287 -0.294 0.000 0.890 61 K CB 2.190 34.530 32.500 -0.266 0.000 1.073 61 K HN -0.161 nan 8.250 nan 0.000 0.454 62 S N 1.277 116.629 115.700 -0.580 0.000 2.599 62 S HA 0.241 4.711 4.470 0.001 0.000 0.294 62 S C 1.026 175.218 174.600 -0.681 0.000 1.094 62 S CA -0.732 57.093 58.200 -0.624 0.000 0.931 62 S CB 1.218 64.004 63.200 -0.691 0.000 1.093 62 S HN 0.490 nan 8.310 nan 0.000 0.488 63 N N 2.297 120.755 118.700 -0.404 0.000 2.091 63 N HA -0.183 4.558 4.740 0.001 0.000 0.193 63 N C 1.427 176.893 175.510 -0.073 0.000 1.021 63 N CA 1.650 54.654 53.050 -0.077 0.000 0.862 63 N CB -0.594 37.917 38.487 0.041 0.000 1.018 63 N HN 0.751 nan 8.380 nan 0.000 0.429 64 H N -0.978 118.035 119.070 -0.097 0.000 2.567 64 H HA 0.228 4.784 4.556 0.000 0.000 0.276 64 H C 1.383 176.622 175.328 -0.148 0.000 1.016 64 H CA 0.514 56.509 56.048 -0.088 0.000 1.186 64 H CB -0.314 29.401 29.762 -0.078 0.000 1.351 64 H HN 0.040 nan 8.280 nan 0.000 0.605 65 S N 0.433 115.834 115.700 -0.499 0.000 2.371 65 S HA 0.016 4.486 4.470 0.001 0.000 0.224 65 S C 0.241 174.596 174.600 -0.409 0.000 1.029 65 S CA 0.269 58.147 58.200 -0.537 0.000 0.978 65 S CB -0.187 62.502 63.200 -0.852 0.000 0.833 65 S HN 0.222 nan 8.310 nan 0.000 0.466 66 F N 2.298 122.172 119.950 -0.126 0.000 2.445 66 F HA 0.331 4.858 4.527 0.000 0.000 0.359 66 F C -0.062 175.686 175.800 -0.087 0.000 1.101 66 F CA -0.708 57.231 58.000 -0.102 0.000 1.177 66 F CB 0.260 39.194 39.000 -0.111 0.000 1.110 66 F HN -0.064 nan 8.300 nan 0.000 0.522 67 L N 5.493 126.771 121.223 0.091 0.000 2.283 67 L HA 0.358 4.699 4.340 0.001 0.000 0.281 67 L C -0.375 176.485 176.870 -0.018 0.000 1.033 67 L CA -0.480 54.372 54.840 0.020 0.000 0.848 67 L CB 0.741 42.800 42.059 0.001 0.000 1.226 67 L HN 0.310 nan 8.230 nan 0.000 0.429 68 V N 4.031 123.906 119.914 -0.064 0.000 2.364 68 V HA 0.347 4.468 4.120 0.001 0.000 0.272 68 V C 0.280 176.279 176.094 -0.160 0.000 1.036 68 V CA -0.525 61.691 62.300 -0.140 0.000 0.880 68 V CB 1.646 33.333 31.823 -0.226 0.000 0.991 68 V HN 0.726 nan 8.190 nan 0.000 0.460 69 Q N 3.265 122.986 119.800 -0.132 0.000 2.322 69 Q HA 0.744 5.084 4.340 0.001 0.000 0.265 69 Q C -0.683 175.249 176.000 -0.114 0.000 0.985 69 Q CA -0.631 55.106 55.803 -0.111 0.000 0.849 69 Q CB 1.906 30.610 28.738 -0.057 0.000 1.274 69 Q HN 0.864 nan 8.270 nan 0.000 0.449 70 A N 3.398 126.146 122.820 -0.119 0.000 2.323 70 A HA 0.737 5.058 4.320 0.001 0.000 0.305 70 A C 0.368 177.961 177.584 0.015 0.000 1.275 70 A CA 0.279 52.286 52.037 -0.051 0.000 0.804 70 A CB 0.564 19.496 19.000 -0.114 0.000 1.152 70 A HN 1.049 nan 8.150 nan 0.000 0.487 71 G N 2.508 111.330 108.800 0.036 0.000 2.547 71 G HA2 -0.303 3.657 3.960 0.001 0.000 0.271 71 G HA3 -0.303 3.657 3.960 0.001 0.000 0.271 71 G C 0.323 175.236 174.900 0.021 0.000 1.209 71 G CA 0.273 45.398 45.100 0.041 0.000 0.959 71 G HN 0.941 nan 8.290 nan 0.000 0.563 72 N N 0.689 119.403 118.700 0.022 0.000 2.362 72 N HA 0.251 4.991 4.740 0.001 0.000 0.211 72 N C 0.020 175.532 175.510 0.004 0.000 1.170 72 N CA 0.807 53.865 53.050 0.013 0.000 0.828 72 N CB 0.804 39.300 38.487 0.016 0.000 1.034 72 N HN 0.497 nan 8.380 nan 0.000 0.475 73 V N 0.882 120.793 119.914 -0.005 0.000 2.604 73 V HA 0.230 4.350 4.120 0.001 0.000 0.305 73 V C -0.102 175.958 176.094 -0.056 0.000 1.043 73 V CA -0.995 61.294 62.300 -0.019 0.000 0.888 73 V CB 2.601 34.423 31.823 -0.002 0.000 0.995 73 V HN -0.007 nan 8.190 nan 0.000 0.429 74 Q N 3.293 123.060 119.800 -0.056 0.000 2.296 74 Q HA 0.432 4.772 4.340 0.001 0.000 0.257 74 Q C -1.009 174.926 176.000 -0.109 0.000 0.942 74 Q CA -0.737 55.019 55.803 -0.078 0.000 0.939 74 Q CB 1.863 30.571 28.738 -0.049 0.000 1.198 74 Q HN 0.435 nan 8.270 nan 0.000 0.429 75 L N 3.052 124.166 121.223 -0.182 0.000 2.281 75 L HA 0.222 4.563 4.340 0.001 0.000 0.285 75 L C 0.728 177.510 176.870 -0.147 0.000 1.074 75 L CA 0.251 54.953 54.840 -0.229 0.000 0.817 75 L CB 0.541 42.325 42.059 -0.458 0.000 1.168 75 L HN 0.406 nan 8.230 nan 0.000 0.434 76 R N 3.558 124.003 120.500 -0.090 0.000 2.370 76 R HA 0.304 4.644 4.340 0.001 0.000 0.309 76 R C -1.074 175.199 176.300 -0.044 0.000 1.059 76 R CA -0.459 55.614 56.100 -0.045 0.000 0.981 76 R CB 0.496 30.783 30.300 -0.021 0.000 0.972 76 R HN 0.395 nan 8.270 nan 0.000 0.437 77 V N 7.842 127.745 119.914 -0.018 0.000 2.530 77 V HA 0.111 4.232 4.120 0.001 0.000 0.282 77 V C 1.210 177.322 176.094 0.029 0.000 1.048 77 V CA -0.123 62.173 62.300 -0.006 0.000 0.997 77 V CB 1.112 32.964 31.823 0.048 0.000 0.987 77 V HN 0.876 nan 8.190 nan 0.000 0.477 78 I N 1.261 121.845 120.570 0.024 0.000 4.225 78 I HA 0.723 4.894 4.170 0.001 0.000 0.327 78 I C 0.520 176.678 176.117 0.067 0.000 1.422 78 I CA -0.081 61.246 61.300 0.045 0.000 1.150 78 I CB 0.823 38.841 38.000 0.030 0.000 1.192 78 I HN 0.626 nan 8.210 nan 0.000 0.440 79 G N 1.715 110.561 108.800 0.076 0.000 2.667 79 G HA2 0.571 4.532 3.960 0.001 0.000 0.294 79 G HA3 0.571 4.532 3.960 0.001 0.000 0.294 79 G C -1.845 173.139 174.900 0.140 0.000 1.467 79 G CA -0.396 44.777 45.100 0.121 0.000 0.852 79 G HN 0.440 nan 8.290 nan 0.000 0.521 80 H N -1.289 117.756 119.070 -0.040 0.000 2.974 80 H HA 0.860 5.416 4.556 0.000 0.000 0.366 80 H C -0.603 174.688 175.328 -0.062 0.000 1.155 80 H CA -0.638 55.356 56.048 -0.090 0.000 1.186 80 H CB 1.512 31.302 29.762 0.047 0.000 1.799 80 H HN 1.234 nan 8.280 nan 0.000 0.541 81 S N 3.015 118.579 115.700 -0.227 0.000 2.661 81 S HA 0.616 5.086 4.470 0.001 0.000 0.268 81 S C -1.071 173.443 174.600 -0.145 0.000 1.162 81 S CA -1.041 57.022 58.200 -0.229 0.000 0.817 81 S CB 2.446 65.536 63.200 -0.183 0.000 1.141 81 S HN 0.850 nan 8.310 nan 0.000 0.477 82 M N 1.157 120.695 119.600 -0.103 0.000 2.501 82 M HA 0.557 5.037 4.480 0.001 0.000 0.293 82 M C -2.038 174.233 176.300 -0.048 0.000 1.192 82 M CA -0.238 55.019 55.300 -0.072 0.000 0.886 82 M CB 2.167 34.742 32.600 -0.041 0.000 1.710 82 M HN 0.911 nan 8.290 nan 0.000 0.457 83 Q N 4.215 123.992 119.800 -0.038 0.000 2.350 83 Q HA 0.334 4.674 4.340 0.001 0.000 0.255 83 Q C -0.745 175.240 176.000 -0.025 0.000 0.951 83 Q CA -0.440 55.354 55.803 -0.015 0.000 0.751 83 Q CB 0.940 29.687 28.738 0.015 0.000 1.296 83 Q HN 1.052 nan 8.270 nan 0.000 0.453 84 N N 1.102 119.793 118.700 -0.016 0.000 1.170 84 N HA -0.267 4.473 4.740 0.001 0.000 0.121 84 N C 0.098 175.595 175.510 -0.021 0.000 0.786 84 N CA 1.706 54.748 53.050 -0.013 0.000 0.876 84 N CB -1.192 37.275 38.487 -0.034 0.000 1.094 84 N HN 0.744 nan 8.380 nan 0.000 0.586 85 C N 0.725 120.003 119.300 -0.037 0.000 2.524 85 C HA 0.395 4.856 4.460 0.001 0.000 0.301 85 C C 0.730 175.690 174.990 -0.050 0.000 1.296 85 C CA -0.314 58.681 59.018 -0.038 0.000 1.683 85 C CB -1.733 26.013 27.740 0.010 0.000 1.764 85 C HN 0.230 nan 8.230 nan 0.000 0.597 86 L N 0.474 121.652 121.223 -0.076 0.000 2.332 86 L HA 0.629 4.970 4.340 0.001 0.000 0.269 86 L C -0.340 176.457 176.870 -0.121 0.000 1.016 86 L CA -0.529 54.258 54.840 -0.089 0.000 0.809 86 L CB 0.948 42.972 42.059 -0.057 0.000 1.280 86 L HN -0.035 nan 8.230 nan 0.000 0.447 87 L N 2.408 123.531 121.223 -0.166 0.000 2.341 87 L HA 0.500 4.841 4.340 0.001 0.000 0.278 87 L C -0.548 176.164 176.870 -0.263 0.000 1.005 87 L CA -0.379 54.332 54.840 -0.215 0.000 0.818 87 L CB 1.532 43.426 42.059 -0.275 0.000 1.259 87 L HN 0.605 nan 8.230 nan 0.000 0.418 88 R N 5.441 125.772 120.500 -0.282 0.000 2.272 88 R HA 0.544 4.885 4.340 0.001 0.000 0.323 88 R C -0.942 175.149 176.300 -0.348 0.000 1.002 88 R CA -0.550 55.318 56.100 -0.386 0.000 0.900 88 R CB 1.256 31.369 30.300 -0.313 0.000 1.151 88 R HN 0.492 nan 8.270 nan 0.000 0.507 89 L N 2.802 123.792 121.223 -0.389 0.000 2.289 89 L HA 0.413 4.754 4.340 0.001 0.000 0.285 89 L C 0.332 177.067 176.870 -0.225 0.000 1.049 89 L CA -0.544 54.104 54.840 -0.320 0.000 0.804 89 L CB 1.250 43.077 42.059 -0.386 0.000 1.195 89 L HN 0.320 nan 8.230 nan 0.000 0.428 90 K N 3.323 123.642 120.400 -0.135 0.000 2.227 90 K HA 0.531 4.852 4.320 0.001 0.000 0.280 90 K C -0.729 175.836 176.600 -0.057 0.000 1.041 90 K CA -0.503 55.739 56.287 -0.074 0.000 0.905 90 K CB 1.426 33.906 32.500 -0.033 0.000 1.068 90 K HN 0.494 nan 8.250 nan 0.000 0.470 91 V N 0.428 120.321 119.914 -0.034 0.000 3.019 91 V HA 0.334 4.455 4.120 0.001 0.000 0.317 91 V C 0.420 176.528 176.094 0.023 0.000 1.094 91 V CA -0.667 61.607 62.300 -0.045 0.000 1.000 91 V CB 1.670 33.400 31.823 -0.154 0.000 1.060 91 V HN 0.869 nan 8.190 nan 0.000 0.443 92 D N -0.450 119.958 120.400 0.015 0.000 2.328 92 D HA 0.091 4.732 4.640 0.001 0.000 0.226 92 D C 0.372 176.722 176.300 0.083 0.000 1.066 92 D CA 0.124 54.149 54.000 0.042 0.000 0.861 92 D CB -0.087 40.727 40.800 0.024 0.000 0.912 92 D HN 0.631 nan 8.370 nan 0.000 0.521 93 T N -0.191 114.452 114.554 0.148 0.000 2.937 93 T HA 0.294 4.644 4.350 0.001 0.000 0.297 93 T C -0.848 174.090 174.700 0.396 0.000 0.991 93 T CA -0.749 61.498 62.100 0.245 0.000 0.990 93 T CB 1.786 70.831 68.868 0.295 0.000 0.991 93 T HN -0.021 nan 8.240 nan 0.000 0.440 94 S N 3.163 118.993 115.700 0.216 0.000 2.505 94 S HA 0.170 4.640 4.470 0.001 0.000 0.276 94 S C 0.439 174.976 174.600 -0.105 0.000 1.274 94 S CA -0.644 57.619 58.200 0.106 0.000 1.053 94 S CB -0.015 63.202 63.200 0.029 0.000 0.919 94 S HN 0.621 nan 8.310 nan 0.000 0.490 95 N N 5.435 123.758 118.700 -0.628 0.000 2.414 95 N HA 0.114 4.854 4.740 0.001 0.000 0.268 95 N C -1.866 173.300 175.510 -0.573 0.000 1.286 95 N CA -1.543 50.709 53.050 -1.331 0.000 0.896 95 N CB 1.083 38.376 38.487 -1.990 0.000 1.093 95 N HN 0.384 nan 8.380 nan 0.000 0.480 96 P HA -0.023 nan 4.420 nan 0.000 0.226 96 P C 0.143 177.343 177.300 -0.168 0.000 1.153 96 P CA 1.203 64.194 63.100 -0.183 0.000 0.777 96 P CB 0.294 31.938 31.700 -0.093 0.000 0.794 97 K N -1.243 119.020 120.400 -0.229 0.000 2.387 97 K HA 0.130 4.450 4.320 0.001 0.000 0.198 97 K C 0.089 176.604 176.600 -0.142 0.000 1.022 97 K CA 0.055 56.254 56.287 -0.148 0.000 1.128 97 K CB -0.177 32.253 32.500 -0.117 0.000 0.853 97 K HN 0.057 nan 8.250 nan 0.000 0.523 98 T N 4.461 118.903 114.554 -0.186 0.000 2.866 98 T HA 0.021 4.371 4.350 0.001 0.000 0.293 98 T C -1.875 172.829 174.700 0.007 0.000 1.005 98 T CA -0.591 61.452 62.100 -0.095 0.000 1.162 98 T CB 0.385 69.213 68.868 -0.068 0.000 0.968 98 T HN 0.184 nan 8.240 nan 0.000 0.530 99 P HA 0.362 nan 4.420 nan 0.000 0.285 99 P C -0.570 176.819 177.300 0.149 0.000 1.285 99 P CA -1.035 62.107 63.100 0.069 0.000 0.854 99 P CB 1.115 32.833 31.700 0.029 0.000 1.180 100 K N 0.919 121.353 120.400 0.057 0.000 2.448 100 K HA 0.130 4.451 4.320 0.001 0.000 0.278 100 K C -0.811 175.823 176.600 0.058 0.000 1.009 100 K CA 0.202 56.484 56.287 -0.007 0.000 0.995 100 K CB -0.127 32.348 32.500 -0.041 0.000 0.917 100 K HN 0.568 nan 8.250 nan 0.000 0.481 101 Y N 0.141 120.403 120.300 -0.062 0.000 2.689 101 Y HA 0.500 5.050 4.550 0.000 0.000 0.333 101 Y C -1.819 174.035 175.900 -0.077 0.000 1.208 101 Y CA -1.324 56.737 58.100 -0.064 0.000 1.055 101 Y CB 1.036 39.567 38.460 0.118 0.000 1.304 101 Y HN 0.609 nan 8.280 nan 0.000 0.455 102 K N 1.099 121.631 120.400 0.219 0.000 2.556 102 K HA 0.563 4.883 4.320 0.001 0.000 0.274 102 K C -2.233 174.626 176.600 0.432 0.000 0.966 102 K CA -0.791 55.565 56.287 0.115 0.000 0.865 102 K CB 2.278 34.780 32.500 0.003 0.000 1.444 102 K HN 0.733 nan 8.250 nan 0.000 0.433 103 F N 1.699 121.761 119.950 0.186 0.000 2.415 103 F HA 0.487 5.015 4.527 0.000 0.000 0.348 103 F C -0.290 175.557 175.800 0.079 0.000 1.119 103 F CA -1.228 56.854 58.000 0.137 0.000 1.069 103 F CB 2.161 41.200 39.000 0.065 0.000 1.124 103 F HN 0.083 nan 8.300 nan 0.000 0.472 104 V N 3.810 123.879 119.914 0.258 0.000 2.876 104 V HA 0.453 4.573 4.120 0.001 0.000 0.312 104 V C -0.586 175.601 176.094 0.155 0.000 1.085 104 V CA -1.035 61.365 62.300 0.165 0.000 0.945 104 V CB 2.419 34.321 31.823 0.132 0.000 1.017 104 V HN 0.676 nan 8.190 nan 0.000 0.428 105 R N 3.919 124.511 120.500 0.153 0.000 2.246 105 R HA 0.616 4.956 4.340 0.001 0.000 0.332 105 R C -0.284 176.179 176.300 0.271 0.000 0.974 105 R CA -0.483 55.752 56.100 0.225 0.000 0.837 105 R CB 0.861 31.230 30.300 0.115 0.000 1.145 105 R HN 0.836 nan 8.270 nan 0.000 0.467 106 I N 0.302 121.067 120.570 0.325 0.000 2.886 106 I HA 0.313 4.483 4.170 0.001 0.000 0.299 106 I C -0.348 175.912 176.117 0.238 0.000 1.044 106 I CA -0.934 60.490 61.300 0.206 0.000 1.310 106 I CB 1.127 39.196 38.000 0.115 0.000 1.441 106 I HN 0.398 nan 8.210 nan 0.000 0.578 107 Q N 2.023 121.933 119.800 0.183 0.000 2.204 107 Q HA 0.521 4.862 4.340 0.001 0.000 0.254 107 Q C -2.444 173.650 176.000 0.156 0.000 0.981 107 Q CA -2.114 53.805 55.803 0.193 0.000 0.897 107 Q CB 0.703 29.543 28.738 0.171 0.000 1.273 107 Q HN 0.452 nan 8.270 nan 0.000 0.464 108 P HA -0.011 nan 4.420 nan 0.000 0.263 108 P C 0.626 177.962 177.300 0.060 0.000 1.175 108 P CA 1.532 64.687 63.100 0.092 0.000 0.761 108 P CB 0.282 32.020 31.700 0.064 0.000 0.794 109 G N 1.453 110.262 108.800 0.015 0.000 2.268 109 G HA2 -0.251 3.710 3.960 0.001 0.000 0.240 109 G HA3 -0.251 3.710 3.960 0.001 0.000 0.240 109 G C 0.163 175.075 174.900 0.019 0.000 1.010 109 G CA -0.292 44.806 45.100 -0.004 0.000 0.618 109 G HN 0.577 nan 8.290 nan 0.000 0.516 110 Q N 1.461 121.300 119.800 0.066 0.000 2.340 110 Q HA 0.514 4.855 4.340 0.001 0.000 0.249 110 Q C 0.708 176.758 176.000 0.083 0.000 0.957 110 Q CA 0.638 56.503 55.803 0.103 0.000 0.882 110 Q CB 0.906 29.733 28.738 0.149 0.000 1.235 110 Q HN 0.555 nan 8.270 nan 0.000 0.439 111 T N -1.101 113.500 114.554 0.077 0.000 2.952 111 T HA 0.792 5.142 4.350 0.001 0.000 0.286 111 T C -0.549 174.226 174.700 0.124 0.000 1.024 111 T CA -0.745 61.323 62.100 -0.053 0.000 1.029 111 T CB 0.773 69.570 68.868 -0.119 0.000 1.094 111 T HN 0.513 nan 8.240 nan 0.000 0.515 112 F N -2.231 117.659 119.950 -0.099 0.000 2.741 112 F HA 0.732 5.260 4.527 0.001 0.000 0.311 112 F C -0.965 174.676 175.800 -0.265 0.000 1.149 112 F CA -1.324 56.598 58.000 -0.130 0.000 0.930 112 F CB 0.856 39.777 39.000 -0.130 0.000 1.312 112 F HN 0.569 nan 8.300 nan 0.000 0.450 113 S N 1.004 116.582 115.700 -0.203 0.000 2.554 113 S HA 0.729 5.199 4.470 0.001 0.000 0.278 113 S C -0.762 173.564 174.600 -0.457 0.000 1.242 113 S CA -0.711 57.209 58.200 -0.467 0.000 1.051 113 S CB 1.690 64.503 63.200 -0.645 0.000 0.986 113 S HN 0.552 nan 8.310 nan 0.000 0.502 114 V N 3.564 123.213 119.914 -0.442 0.000 2.448 114 V HA 0.382 4.503 4.120 0.001 0.000 0.295 114 V C -0.627 175.341 176.094 -0.210 0.000 1.025 114 V CA -0.742 61.387 62.300 -0.285 0.000 0.859 114 V CB 1.496 32.949 31.823 -0.617 0.000 0.988 114 V HN 0.706 nan 8.190 nan 0.000 0.431 115 L N 5.643 126.967 121.223 0.169 0.000 2.270 115 L HA 0.729 5.070 4.340 0.001 0.000 0.286 115 L C 0.595 177.544 176.870 0.132 0.000 1.059 115 L CA -0.081 54.865 54.840 0.177 0.000 0.839 115 L CB 0.649 42.867 42.059 0.266 0.000 1.221 115 L HN 0.741 nan 8.230 nan 0.000 0.431 116 A N 4.925 127.812 122.820 0.111 0.000 2.454 116 A HA 0.517 4.837 4.320 0.001 0.000 0.260 116 A C -0.224 177.369 177.584 0.015 0.000 1.106 116 A CA -0.202 51.927 52.037 0.153 0.000 0.780 116 A CB -0.310 18.843 19.000 0.256 0.000 1.044 116 A HN 0.810 nan 8.150 nan 0.000 0.498 117 C N 1.280 120.453 119.300 -0.213 0.000 2.802 117 C HA 0.808 5.269 4.460 0.001 0.000 0.307 117 C C -1.156 173.450 174.990 -0.640 0.000 1.222 117 C CA -0.623 58.251 59.018 -0.240 0.000 1.580 117 C CB 0.987 28.671 27.740 -0.093 0.000 2.119 117 C HN 0.791 nan 8.230 nan 0.000 0.479 118 Y N 1.295 121.644 120.300 0.081 0.000 2.401 118 Y HA 0.370 4.920 4.550 0.001 0.000 0.330 118 Y C 0.478 176.404 175.900 0.044 0.000 1.071 118 Y CA -0.665 57.474 58.100 0.065 0.000 1.049 118 Y CB 0.931 39.434 38.460 0.072 0.000 1.239 118 Y HN 0.809 nan 8.280 nan 0.000 0.437 119 N N 1.946 120.729 118.700 0.138 0.000 2.747 119 N HA -0.196 4.544 4.740 0.001 0.000 0.249 119 N C 1.033 176.573 175.510 0.050 0.000 1.107 119 N CA 1.493 54.593 53.050 0.083 0.000 0.707 119 N CB -1.061 37.483 38.487 0.095 0.000 1.054 119 N HN 1.315 nan 8.380 nan 0.000 0.555 120 G N -0.993 107.823 108.800 0.026 0.000 2.168 120 G HA2 -0.316 3.644 3.960 0.001 0.000 0.263 120 G HA3 -0.316 3.644 3.960 0.001 0.000 0.263 120 G C -0.035 174.888 174.900 0.038 0.000 0.977 120 G CA 0.871 45.980 45.100 0.013 0.000 0.659 120 G HN 1.021 nan 8.290 nan 0.000 0.533 121 S N 0.929 116.667 115.700 0.063 0.000 2.456 121 S HA 0.679 5.149 4.470 0.001 0.000 0.316 121 S C -2.506 172.153 174.600 0.098 0.000 1.089 121 S CA -1.375 56.873 58.200 0.080 0.000 1.101 121 S CB 1.774 65.029 63.200 0.092 0.000 0.995 121 S HN 0.064 nan 8.310 nan 0.000 0.468 122 P HA 0.132 nan 4.420 nan 0.000 0.267 122 P C 0.007 177.385 177.300 0.130 0.000 1.205 122 P CA 0.049 63.205 63.100 0.094 0.000 0.765 122 P CB 1.084 32.831 31.700 0.078 0.000 0.828 123 S N 2.227 118.031 115.700 0.173 0.000 2.539 123 S HA 0.428 4.898 4.470 0.001 0.000 0.226 123 S C 0.565 175.267 174.600 0.170 0.000 1.054 123 S CA 0.626 58.951 58.200 0.208 0.000 0.910 123 S CB -0.085 63.337 63.200 0.370 0.000 0.818 123 S HN 0.591 nan 8.310 nan 0.000 0.490 124 G N 0.001 108.902 108.800 0.168 0.000 2.519 124 G HA2 0.477 4.437 3.960 0.001 0.000 0.292 124 G HA3 0.477 4.437 3.960 0.001 0.000 0.292 124 G C -2.156 172.831 174.900 0.145 0.000 1.507 124 G CA -0.034 45.157 45.100 0.151 0.000 0.806 124 G HN 0.622 nan 8.290 nan 0.000 0.523 125 V N 1.124 121.111 119.914 0.122 0.000 2.656 125 V HA 0.933 5.054 4.120 0.001 0.000 0.307 125 V C -1.215 174.919 176.094 0.067 0.000 1.051 125 V CA -0.810 61.518 62.300 0.048 0.000 0.893 125 V CB 1.446 33.318 31.823 0.082 0.000 0.999 125 V HN 1.375 nan 8.190 nan 0.000 0.426 126 Y N 2.840 123.098 120.300 -0.070 0.000 2.644 126 Y HA 0.833 5.384 4.550 0.000 0.000 0.338 126 Y C -0.802 174.982 175.900 -0.194 0.000 1.119 126 Y CA -1.342 56.676 58.100 -0.137 0.000 1.060 126 Y CB 1.526 39.883 38.460 -0.172 0.000 1.294 126 Y HN 0.560 nan 8.280 nan 0.000 0.472 127 Q N 1.520 121.288 119.800 -0.052 0.000 2.256 127 Q HA 0.732 5.073 4.340 0.001 0.000 0.257 127 Q C -0.795 175.075 176.000 -0.217 0.000 0.936 127 Q CA -0.357 55.314 55.803 -0.220 0.000 0.903 127 Q CB 1.509 30.093 28.738 -0.258 0.000 1.263 127 Q HN 1.040 nan 8.270 nan 0.000 0.440 128 C N 0.406 119.450 119.300 -0.426 0.000 3.335 128 C HA 1.061 5.522 4.460 0.001 0.000 0.356 128 C C -1.071 173.524 174.990 -0.658 0.000 1.570 128 C CA -0.523 58.214 59.018 -0.469 0.000 1.271 128 C CB 1.003 28.522 27.740 -0.370 0.000 1.873 128 C HN 0.963 nan 8.230 nan 0.000 0.439 129 A N 0.571 123.077 122.820 -0.524 0.000 2.435 129 A HA 0.787 5.107 4.320 0.001 0.000 0.304 129 A C -0.712 176.698 177.584 -0.291 0.000 1.064 129 A CA -0.388 51.404 52.037 -0.408 0.000 0.727 129 A CB 1.384 20.235 19.000 -0.249 0.000 1.284 129 A HN 1.468 nan 8.150 nan 0.000 0.415 130 M N 2.856 122.378 119.600 -0.131 0.000 2.194 130 M HA 0.306 4.787 4.480 0.001 0.000 0.347 130 M C 0.233 176.510 176.300 -0.038 0.000 1.439 130 M CA -0.272 55.023 55.300 -0.008 0.000 1.131 130 M CB -0.210 32.420 32.600 0.051 0.000 1.733 130 M HN 0.605 nan 8.290 nan 0.000 0.467 131 R N 5.626 126.105 120.500 -0.034 0.000 2.679 131 R HA 0.253 4.593 4.340 0.001 0.000 0.269 131 R C -1.786 174.453 176.300 -0.101 0.000 1.076 131 R CA -1.957 54.107 56.100 -0.060 0.000 1.160 131 R CB -0.820 29.457 30.300 -0.039 0.000 1.054 131 R HN 0.451 nan 8.270 nan 0.000 0.507 132 P HA -0.143 nan 4.420 nan 0.000 0.217 132 P C 0.442 177.534 177.300 -0.347 0.000 1.148 132 P CA 1.387 64.380 63.100 -0.178 0.000 0.828 132 P CB 0.110 31.752 31.700 -0.098 0.000 0.783 133 N N -1.754 116.828 118.700 -0.198 0.000 2.421 133 N HA -0.109 4.632 4.740 0.001 0.000 0.201 133 N C -0.087 175.431 175.510 0.013 0.000 1.198 133 N CA -0.054 52.924 53.050 -0.119 0.000 0.838 133 N CB -1.385 37.130 38.487 0.047 0.000 1.011 133 N HN 0.217 nan 8.380 nan 0.000 0.463 134 H N -2.000 117.185 119.070 0.192 0.000 2.936 134 H HA -0.150 4.407 4.556 0.001 0.000 0.276 134 H C -0.263 175.326 175.328 0.436 0.000 1.216 134 H CA 1.272 57.493 56.048 0.289 0.000 1.132 134 H CB -2.534 27.384 29.762 0.260 0.000 1.303 134 H HN 0.683 nan 8.280 nan 0.000 0.370 135 T N -1.572 113.192 114.554 0.351 0.000 2.883 135 T HA 0.783 5.134 4.350 0.001 0.000 0.284 135 T C 0.641 175.444 174.700 0.172 0.000 1.041 135 T CA -0.607 61.670 62.100 0.295 0.000 1.007 135 T CB 3.084 72.064 68.868 0.186 0.000 1.220 135 T HN 0.383 nan 8.240 nan 0.000 0.552 136 I N -2.075 118.596 120.570 0.170 0.000 2.647 136 I HA 0.614 4.784 4.170 0.001 0.000 0.295 136 I C -0.861 175.322 176.117 0.110 0.000 1.078 136 I CA -1.344 60.004 61.300 0.079 0.000 1.048 136 I CB 2.326 40.341 38.000 0.026 0.000 1.239 136 I HN 0.524 nan 8.210 nan 0.000 0.421 137 K N 4.868 125.276 120.400 0.014 0.000 2.222 137 K HA 0.401 4.721 4.320 0.001 0.000 0.243 137 K C 0.361 176.960 176.600 -0.003 0.000 1.160 137 K CA -0.285 56.009 56.287 0.011 0.000 1.090 137 K CB 0.926 33.385 32.500 -0.067 0.000 1.694 137 K HN 0.886 nan 8.250 nan 0.000 0.361 138 G N 0.203 109.111 108.800 0.180 0.000 2.574 138 G HA2 0.187 4.148 3.960 0.001 0.000 0.248 138 G HA3 0.187 4.148 3.960 0.001 0.000 0.248 138 G C -0.762 173.878 174.900 -0.434 0.000 1.422 138 G CA -0.454 44.522 45.100 -0.207 0.000 1.051 138 G HN 0.297 nan 8.290 nan 0.000 0.560 139 S N -0.639 114.501 115.700 -0.932 0.000 2.461 139 S HA 0.626 5.097 4.470 0.001 0.000 0.216 139 S C -1.493 172.704 174.600 -0.672 0.000 1.201 139 S CA -0.736 57.076 58.200 -0.648 0.000 1.171 139 S CB -0.374 62.401 63.200 -0.708 0.000 1.169 139 S HN 0.330 nan 8.310 nan 0.000 0.456 140 F N 3.403 123.232 119.950 -0.202 0.000 2.565 140 F HA 0.627 5.155 4.527 0.001 0.000 0.313 140 F C -0.001 175.878 175.800 0.132 0.000 1.091 140 F CA -0.989 56.974 58.000 -0.061 0.000 0.915 140 F CB 1.716 40.523 39.000 -0.323 0.000 1.208 140 F HN 0.251 nan 8.300 nan 0.000 0.453 141 L N 0.988 122.516 121.223 0.508 0.000 2.298 141 L HA 0.463 4.804 4.340 0.001 0.000 0.268 141 L C -0.307 176.803 176.870 0.399 0.000 1.010 141 L CA -1.157 53.882 54.840 0.330 0.000 0.812 141 L CB 1.411 43.534 42.059 0.107 0.000 1.331 141 L HN 0.572 nan 8.230 nan 0.000 0.450 142 N N 0.060 118.911 118.700 0.251 0.000 2.458 142 N HA 0.226 4.966 4.740 0.001 0.000 0.258 142 N C 0.712 176.403 175.510 0.302 0.000 1.219 142 N CA 1.014 54.200 53.050 0.227 0.000 0.902 142 N CB 0.466 39.038 38.487 0.141 0.000 1.076 142 N HN 0.900 nan 8.380 nan 0.000 0.455 143 G N 0.041 108.999 108.800 0.263 0.000 2.176 143 G HA2 -0.328 3.632 3.960 0.001 0.000 0.232 143 G HA3 -0.328 3.632 3.960 0.001 0.000 0.232 143 G C 0.850 175.865 174.900 0.192 0.000 0.986 143 G CA 0.400 45.660 45.100 0.267 0.000 0.643 143 G HN 0.659 nan 8.290 nan 0.000 0.522 144 S N -0.926 114.860 115.700 0.143 0.000 2.527 144 S HA 0.238 4.708 4.470 0.001 0.000 0.222 144 S C 1.373 175.886 174.600 -0.145 0.000 0.985 144 S CA 0.613 58.697 58.200 -0.193 0.000 0.921 144 S CB -0.258 62.919 63.200 -0.038 0.000 0.772 144 S HN 0.907 nan 8.310 nan 0.000 0.529 145 C N 2.419 121.681 119.300 -0.063 0.000 2.597 145 C HA 0.494 4.954 4.460 0.001 0.000 0.412 145 C C 1.990 176.838 174.990 -0.237 0.000 1.348 145 C CA 0.719 59.633 59.018 -0.174 0.000 1.769 145 C CB -0.776 26.889 27.740 -0.126 0.000 2.641 145 C HN 0.945 nan 8.230 nan 0.000 0.612 146 G N 2.554 111.166 108.800 -0.313 0.000 2.234 146 G HA2 -0.222 3.738 3.960 0.001 0.000 0.235 146 G HA3 -0.222 3.738 3.960 0.001 0.000 0.235 146 G C 0.302 175.100 174.900 -0.171 0.000 0.997 146 G CA 0.218 45.152 45.100 -0.277 0.000 0.623 146 G HN 0.797 nan 8.290 nan 0.000 0.514 147 S N 0.108 115.738 115.700 -0.118 0.000 2.563 147 S HA 0.470 4.941 4.470 0.001 0.000 0.284 147 S C 0.623 175.278 174.600 0.092 0.000 1.331 147 S CA 0.389 58.589 58.200 -0.000 0.000 1.047 147 S CB 1.620 64.862 63.200 0.070 0.000 0.859 147 S HN 1.678 nan 8.310 nan 0.000 0.514 148 V N 0.032 120.050 119.914 0.174 0.000 2.960 148 V HA 1.028 5.148 4.120 0.001 0.000 0.315 148 V C 0.165 176.529 176.094 0.450 0.000 1.087 148 V CA -0.822 61.634 62.300 0.261 0.000 0.982 148 V CB 1.663 33.571 31.823 0.141 0.000 1.039 148 V HN 0.850 nan 8.190 nan 0.000 0.437 149 G N 1.985 111.043 108.800 0.431 0.000 2.416 149 G HA2 0.845 4.805 3.960 0.001 0.000 0.329 149 G HA3 0.845 4.805 3.960 0.001 0.000 0.329 149 G C -1.240 173.811 174.900 0.252 0.000 1.173 149 G CA -0.621 44.649 45.100 0.282 0.000 0.929 149 G HN 1.521 nan 8.290 nan 0.000 0.475 150 F N -0.582 119.416 119.950 0.081 0.000 2.711 150 F HA 0.659 5.187 4.527 0.000 0.000 0.313 150 F C -0.968 174.798 175.800 -0.058 0.000 1.141 150 F CA -1.560 56.406 58.000 -0.057 0.000 0.941 150 F CB 1.441 40.331 39.000 -0.183 0.000 1.349 150 F HN 0.343 nan 8.300 nan 0.000 0.464 151 N N 0.519 119.122 118.700 -0.162 0.000 2.405 151 N HA 0.675 5.415 4.740 0.001 0.000 0.285 151 N C -1.736 173.313 175.510 -0.769 0.000 1.262 151 N CA -0.538 52.197 53.050 -0.525 0.000 0.773 151 N CB 2.981 41.407 38.487 -0.102 0.000 1.490 151 N HN 0.622 nan 8.380 nan 0.000 0.486 152 I N 0.845 120.459 120.570 -1.594 0.000 2.498 152 I HA 0.284 4.454 4.170 0.001 0.000 0.290 152 I C -1.172 174.787 176.117 -0.264 0.000 1.032 152 I CA -0.715 60.071 61.300 -0.857 0.000 1.073 152 I CB 1.923 39.292 38.000 -1.053 0.000 1.251 152 I HN 0.309 nan 8.210 nan 0.000 0.426 153 D N 6.292 126.758 120.400 0.110 0.000 2.469 153 D HA 0.506 5.146 4.640 0.001 0.000 0.251 153 D C -0.452 176.266 176.300 0.697 0.000 1.173 153 D CA -0.130 54.164 54.000 0.490 0.000 0.882 153 D CB 0.933 41.961 40.800 0.380 0.000 1.129 153 D HN 0.423 nan 8.370 nan 0.000 0.549 154 Y N 1.194 121.702 120.300 0.346 0.000 2.837 154 Y HA -0.394 4.156 4.550 0.001 0.000 0.470 154 Y C 1.487 177.540 175.900 0.255 0.000 1.162 154 Y CA 1.595 59.834 58.100 0.232 0.000 2.664 154 Y CB -1.113 37.421 38.460 0.123 0.000 1.182 154 Y HN 0.585 nan 8.280 nan 0.000 0.621 155 D N -0.558 120.056 120.400 0.356 0.000 2.527 155 D HA 0.190 4.831 4.640 0.001 0.000 0.224 155 D C -0.166 176.190 176.300 0.093 0.000 1.217 155 D CA 0.618 54.734 54.000 0.194 0.000 0.819 155 D CB -0.203 40.683 40.800 0.143 0.000 1.061 155 D HN 0.383 nan 8.370 nan 0.000 0.515 156 C N 1.612 120.963 119.300 0.085 0.000 2.295 156 C HA 0.599 5.059 4.460 0.001 0.000 0.331 156 C C 0.087 175.035 174.990 -0.069 0.000 1.280 156 C CA -0.288 58.727 59.018 -0.005 0.000 1.746 156 C CB 0.308 28.030 27.740 -0.029 0.000 2.328 156 C HN 0.108 nan 8.230 nan 0.000 0.521 157 V N 7.084 126.913 119.914 -0.142 0.000 2.385 157 V HA 0.290 4.411 4.120 0.001 0.000 0.269 157 V C 0.434 176.297 176.094 -0.386 0.000 1.043 157 V CA 0.239 62.331 62.300 -0.347 0.000 0.906 157 V CB 1.358 32.837 31.823 -0.574 0.000 0.995 157 V HN 0.976 nan 8.190 nan 0.000 0.467 158 S N 6.061 121.585 115.700 -0.294 0.000 2.434 158 S HA 0.547 5.017 4.470 0.001 0.000 0.318 158 S C -0.427 174.100 174.600 -0.122 0.000 1.062 158 S CA -0.357 57.768 58.200 -0.126 0.000 1.116 158 S CB -0.031 63.155 63.200 -0.023 0.000 0.977 158 S HN 0.445 nan 8.310 nan 0.000 0.480 159 F N 1.888 121.941 119.950 0.172 0.000 2.467 159 F HA 0.233 4.760 4.527 0.001 0.000 0.362 159 F C 1.533 177.337 175.800 0.007 0.000 1.090 159 F CA -1.002 57.047 58.000 0.082 0.000 1.202 159 F CB 0.378 39.366 39.000 -0.021 0.000 1.113 159 F HN 0.707 nan 8.300 nan 0.000 0.541 160 C N 1.704 121.071 119.300 0.111 0.000 3.642 160 C HA 0.480 4.940 4.460 0.001 0.000 0.305 160 C C -0.578 174.433 174.990 0.035 0.000 1.492 160 C CA -0.790 58.246 59.018 0.031 0.000 1.809 160 C CB -1.435 26.268 27.740 -0.061 0.000 2.639 160 C HN 0.745 nan 8.230 nan 0.000 0.672 161 Y N 0.756 120.952 120.300 -0.174 0.000 2.521 161 Y HA 0.637 5.188 4.550 0.001 0.000 0.332 161 Y C -1.341 174.524 175.900 -0.059 0.000 1.121 161 Y CA -0.999 57.022 58.100 -0.132 0.000 1.037 161 Y CB 1.446 39.638 38.460 -0.448 0.000 1.330 161 Y HN 0.273 nan 8.280 nan 0.000 0.452 162 M N 5.746 124.924 119.600 -0.703 0.000 2.263 162 M HA 0.349 4.830 4.480 0.001 0.000 0.295 162 M C -1.956 173.886 176.300 -0.763 0.000 1.028 162 M CA -0.785 54.199 55.300 -0.527 0.000 0.921 162 M CB 1.101 33.479 32.600 -0.371 0.000 1.601 162 M HN 0.937 nan 8.290 nan 0.000 0.440 163 H N 3.354 122.098 119.070 -0.543 0.000 2.767 163 H HA 0.257 4.814 4.556 0.001 0.000 0.316 163 H C -0.123 175.034 175.328 -0.285 0.000 1.059 163 H CA 1.055 56.882 56.048 -0.368 0.000 1.461 163 H CB 0.528 30.033 29.762 -0.429 0.000 1.475 163 H HN 0.694 nan 8.280 nan 0.000 0.531 164 H N 4.313 122.899 119.070 -0.807 0.000 2.594 164 H HA 0.158 4.714 4.556 0.000 0.000 0.274 164 H C 0.365 175.502 175.328 -0.319 0.000 0.982 164 H CA 0.811 56.630 56.048 -0.380 0.000 1.228 164 H CB 0.770 30.464 29.762 -0.113 0.000 1.447 164 H HN 0.628 nan 8.280 nan 0.000 0.485 165 M N -0.424 119.032 119.600 -0.241 0.000 2.949 165 M HA 0.399 4.879 4.480 0.001 0.000 0.270 165 M C -1.817 174.625 176.300 0.237 0.000 1.221 165 M CA -0.821 54.477 55.300 -0.003 0.000 0.818 165 M CB 3.360 35.986 32.600 0.044 0.000 1.635 165 M HN -0.145 nan 8.290 nan 0.000 0.492 166 E N 1.137 121.470 120.200 0.221 0.000 2.171 166 E HA 0.695 5.045 4.350 0.001 0.000 0.271 166 E C -1.752 174.853 176.600 0.008 0.000 0.916 166 E CA -0.716 55.799 56.400 0.191 0.000 0.774 166 E CB 1.968 31.824 29.700 0.260 0.000 1.128 166 E HN 0.668 nan 8.360 nan 0.000 0.403 167 L N 5.673 126.836 121.223 -0.100 0.000 2.439 167 L HA 0.330 4.671 4.340 0.001 0.000 0.259 167 L C -1.225 175.605 176.870 -0.067 0.000 1.129 167 L CA -1.778 52.994 54.840 -0.114 0.000 0.803 167 L CB 0.744 42.690 42.059 -0.190 0.000 1.161 167 L HN 0.615 nan 8.230 nan 0.000 0.462 168 P HA -0.196 nan 4.420 nan 0.000 0.217 168 P C 1.081 178.368 177.300 -0.023 0.000 1.151 168 P CA 1.668 64.757 63.100 -0.017 0.000 0.849 168 P CB -0.226 31.472 31.700 -0.003 0.000 0.787 169 T N -4.994 109.539 114.554 -0.034 0.000 3.160 169 T HA 0.297 4.647 4.350 0.001 0.000 0.257 169 T C 1.516 176.184 174.700 -0.054 0.000 1.147 169 T CA 0.601 62.681 62.100 -0.033 0.000 1.064 169 T CB -0.945 67.908 68.868 -0.026 0.000 0.949 169 T HN 0.316 nan 8.240 nan 0.000 0.526 170 G N 0.706 109.457 108.800 -0.080 0.000 2.157 170 G HA2 -0.222 3.739 3.960 0.001 0.000 0.239 170 G HA3 -0.222 3.739 3.960 0.001 0.000 0.239 170 G C 0.149 174.882 174.900 -0.279 0.000 0.982 170 G CA 0.042 45.080 45.100 -0.104 0.000 0.650 170 G HN 1.295 nan 8.290 nan 0.000 0.527 171 V N -2.457 117.273 119.914 -0.306 0.000 3.262 171 V HA 0.925 5.046 4.120 0.001 0.000 0.313 171 V C 0.349 176.056 176.094 -0.645 0.000 1.070 171 V CA -1.154 60.908 62.300 -0.396 0.000 1.049 171 V CB 1.228 32.971 31.823 -0.134 0.000 1.157 171 V HN 0.334 nan 8.190 nan 0.000 0.454 172 H N 0.087 119.270 119.070 0.188 0.000 2.670 172 H HA 0.911 5.467 4.556 0.000 0.000 0.361 172 H C -0.060 175.464 175.328 0.328 0.000 1.169 172 H CA 0.157 56.412 56.048 0.345 0.000 1.198 172 H CB 1.845 31.955 29.762 0.579 0.000 1.700 172 H HN 1.165 nan 8.280 nan 0.000 0.542 173 A N 0.905 124.016 122.820 0.485 0.000 2.475 173 A HA 0.823 5.143 4.320 0.001 0.000 0.301 173 A C -0.329 177.570 177.584 0.525 0.000 1.059 173 A CA 0.025 52.330 52.037 0.446 0.000 0.710 173 A CB 1.609 20.633 19.000 0.039 0.000 1.288 173 A HN 0.908 nan 8.150 nan 0.000 0.408 174 G N -0.573 108.518 108.800 0.485 0.000 2.634 174 G HA2 0.769 4.729 3.960 0.001 0.000 0.309 174 G HA3 0.769 4.729 3.960 0.001 0.000 0.309 174 G C -0.485 174.140 174.900 -0.459 0.000 1.299 174 G CA 0.373 45.364 45.100 -0.181 0.000 0.798 174 G HN 1.613 nan 8.290 nan 0.000 0.490 175 T N -1.695 112.434 114.554 -0.708 0.000 2.926 175 T HA 0.658 5.008 4.350 0.001 0.000 0.289 175 T C -0.410 174.071 174.700 -0.366 0.000 1.054 175 T CA -0.103 61.613 62.100 -0.640 0.000 1.015 175 T CB 1.862 70.235 68.868 -0.825 0.000 1.167 175 T HN 0.761 nan 8.240 nan 0.000 0.526 176 D N 0.393 120.508 120.400 -0.476 0.000 2.414 176 D HA 0.152 4.793 4.640 0.001 0.000 0.259 176 D C 0.964 177.051 176.300 -0.356 0.000 1.269 176 D CA -0.978 52.855 54.000 -0.280 0.000 1.028 176 D CB 0.192 40.809 40.800 -0.305 0.000 1.093 176 D HN 0.276 nan 8.370 nan 0.000 0.545 177 L N -0.370 120.580 121.223 -0.454 0.000 2.645 177 L HA 0.087 4.428 4.340 0.001 0.000 0.235 177 L C 1.196 177.727 176.870 -0.564 0.000 1.150 177 L CA 0.901 55.264 54.840 -0.794 0.000 0.911 177 L CB -1.133 39.872 42.059 -1.756 0.000 1.077 177 L HN 0.535 nan 8.230 nan 0.000 0.438 178 E N -0.623 119.406 120.200 -0.285 0.000 2.481 178 E HA 0.130 4.481 4.350 0.001 0.000 0.198 178 E C 1.314 177.837 176.600 -0.130 0.000 1.027 178 E CA 0.454 56.786 56.400 -0.113 0.000 0.900 178 E CB 0.485 30.151 29.700 -0.057 0.000 0.993 178 E HN 0.486 nan 8.360 nan 0.000 0.482 179 G N 2.182 110.852 108.800 -0.216 0.000 2.157 179 G HA2 -0.286 3.674 3.960 0.001 0.000 0.248 179 G HA3 -0.286 3.674 3.960 0.001 0.000 0.248 179 G C 0.094 174.850 174.900 -0.240 0.000 0.979 179 G CA 0.052 45.024 45.100 -0.213 0.000 0.650 179 G HN 0.111 nan 8.290 nan 0.000 0.529 180 K N 0.216 120.466 120.400 -0.250 0.000 2.248 180 K HA 0.543 4.863 4.320 0.001 0.000 0.281 180 K C 0.159 176.569 176.600 -0.316 0.000 1.054 180 K CA -0.765 55.401 56.287 -0.202 0.000 0.903 180 K CB 0.631 33.030 32.500 -0.168 0.000 1.077 180 K HN 0.092 nan 8.250 nan 0.000 0.474 181 F N 2.024 121.826 119.950 -0.247 0.000 2.589 181 F HA -0.038 4.490 4.527 0.000 0.000 0.352 181 F C 0.493 176.186 175.800 -0.177 0.000 1.168 181 F CA 0.477 58.370 58.000 -0.178 0.000 1.353 181 F CB 0.287 39.258 39.000 -0.049 0.000 1.116 181 F HN 0.384 nan 8.300 nan 0.000 0.608 182 Y N 1.543 122.020 120.300 0.296 0.000 2.313 182 Y HA 0.489 5.039 4.550 0.001 0.000 0.332 182 Y C 0.743 176.808 175.900 0.275 0.000 1.071 182 Y CA 0.007 58.258 58.100 0.251 0.000 1.169 182 Y CB 0.863 39.530 38.460 0.345 0.000 1.192 182 Y HN 0.838 nan 8.280 nan 0.000 0.487 183 G N 4.198 113.034 108.800 0.061 0.000 2.760 183 G HA2 -0.180 3.780 3.960 0.001 0.000 0.246 183 G HA3 -0.180 3.780 3.960 0.001 0.000 0.246 183 G C -2.235 172.464 174.900 -0.334 0.000 1.359 183 G CA -0.615 44.332 45.100 -0.255 0.000 0.861 183 G HN 0.535 nan 8.290 nan 0.000 0.541 184 P HA 0.278 nan 4.420 nan 0.000 0.257 184 P C 0.358 177.421 177.300 -0.395 0.000 1.325 184 P CA -0.137 62.721 63.100 -0.403 0.000 0.850 184 P CB -0.077 31.418 31.700 -0.342 0.000 1.324 185 F N 1.573 121.439 119.950 -0.140 0.000 2.539 185 F HA 0.174 4.701 4.527 0.000 0.000 0.340 185 F C 1.390 176.713 175.800 -0.794 0.000 1.185 185 F CA -0.420 57.370 58.000 -0.350 0.000 1.333 185 F CB -0.027 38.833 39.000 -0.233 0.000 1.152 185 F HN -0.199 nan 8.300 nan 0.000 0.602 186 V N -1.430 118.153 119.914 -0.552 0.000 2.925 186 V HA 0.473 4.594 4.120 0.001 0.000 0.311 186 V C -1.196 174.639 176.094 -0.432 0.000 1.104 186 V CA -1.293 60.635 62.300 -0.620 0.000 0.954 186 V CB 1.900 33.589 31.823 -0.222 0.000 1.022 186 V HN 0.686 nan 8.190 nan 0.000 0.427 187 D N 3.445 123.742 120.400 -0.172 0.000 2.470 187 D HA 0.481 5.122 4.640 0.001 0.000 0.226 187 D C 0.009 176.427 176.300 0.197 0.000 1.196 187 D CA 0.012 54.124 54.000 0.187 0.000 0.979 187 D CB 0.525 41.624 40.800 0.499 0.000 1.059 187 D HN 0.929 nan 8.370 nan 0.000 0.515 188 R N 0.816 121.352 120.500 0.061 0.000 2.829 188 R HA 0.091 4.432 4.340 0.001 0.000 0.283 188 R C -1.557 174.737 176.300 -0.010 0.000 1.013 188 R CA -0.669 55.447 56.100 0.027 0.000 0.848 188 R CB 0.738 31.042 30.300 0.007 0.000 1.291 188 R HN 0.133 nan 8.270 nan 0.000 0.496 189 Q N 1.446 121.233 119.800 -0.021 0.000 2.256 189 Q HA 0.389 4.729 4.340 0.001 0.000 0.254 189 Q C -0.369 175.622 176.000 -0.016 0.000 0.916 189 Q CA 0.102 55.894 55.803 -0.018 0.000 0.932 189 Q CB 1.893 30.620 28.738 -0.019 0.000 1.207 189 Q HN 0.860 nan 8.270 nan 0.000 0.426 190 T N -2.560 111.989 114.554 -0.009 0.000 2.658 190 T HA 0.573 4.923 4.350 0.001 0.000 0.306 190 T C -0.886 173.818 174.700 0.006 0.000 1.544 190 T CA -0.357 61.741 62.100 -0.004 0.000 0.991 190 T CB 0.555 69.421 68.868 -0.004 0.000 1.774 190 T HN 0.335 nan 8.240 nan 0.000 0.479 191 A N 1.414 124.241 122.820 0.012 0.000 3.012 191 A HA 0.436 4.756 4.320 0.001 0.000 0.295 191 A C 0.738 178.345 177.584 0.038 0.000 1.338 191 A CA -0.645 51.404 52.037 0.019 0.000 0.981 191 A CB -0.979 18.030 19.000 0.015 0.000 1.091 191 A HN 0.713 nan 8.150 nan 0.000 0.602 192 Q N 0.063 119.896 119.800 0.055 0.000 2.327 192 Q HA 0.663 5.004 4.340 0.001 0.000 0.254 192 Q C -0.214 175.861 176.000 0.124 0.000 0.952 192 Q CA 0.077 55.949 55.803 0.115 0.000 0.884 192 Q CB 1.078 29.922 28.738 0.177 0.000 1.224 192 Q HN 0.399 nan 8.270 nan 0.000 0.422 193 A N 1.593 124.518 122.820 0.176 0.000 2.527 193 A HA 0.773 5.094 4.320 0.001 0.000 0.293 193 A C -1.041 176.699 177.584 0.260 0.000 1.117 193 A CA -0.522 51.603 52.037 0.148 0.000 0.723 193 A CB 1.553 20.605 19.000 0.086 0.000 1.313 193 A HN 0.947 nan 8.150 nan 0.000 0.411 194 A N 0.250 123.185 122.820 0.191 0.000 2.425 194 A HA 0.561 4.882 4.320 0.001 0.000 0.249 194 A C 0.827 178.516 177.584 0.174 0.000 1.084 194 A CA 0.428 52.613 52.037 0.247 0.000 0.781 194 A CB -0.240 18.837 19.000 0.128 0.000 1.019 194 A HN 1.890 nan 8.150 nan 0.000 0.490 195 G N 0.758 109.665 108.800 0.178 0.000 2.562 195 G HA2 0.468 4.429 3.960 0.001 0.000 0.275 195 G HA3 0.468 4.429 3.960 0.001 0.000 0.275 195 G C 0.456 175.398 174.900 0.070 0.000 1.196 195 G CA 0.251 45.411 45.100 0.101 0.000 0.908 195 G HN 1.269 nan 8.290 nan 0.000 0.524 196 T N -0.926 113.654 114.554 0.044 0.000 2.933 196 T HA 0.176 4.526 4.350 0.001 0.000 0.306 196 T C -0.185 174.524 174.700 0.015 0.000 1.045 196 T CA -0.157 61.958 62.100 0.026 0.000 1.143 196 T CB 1.148 70.027 68.868 0.018 0.000 1.003 196 T HN 0.432 nan 8.240 nan 0.000 0.540 197 D N 1.208 121.609 120.400 0.003 0.000 2.268 197 D HA 0.589 5.229 4.640 0.001 0.000 0.249 197 D C 0.162 176.443 176.300 -0.032 0.000 1.008 197 D CA -0.302 53.687 54.000 -0.017 0.000 0.939 197 D CB 1.618 42.403 40.800 -0.025 0.000 1.170 197 D HN 0.870 nan 8.370 nan 0.000 0.468 198 T N -1.647 112.876 114.554 -0.052 0.000 2.907 198 T HA 0.578 4.928 4.350 0.001 0.000 0.290 198 T C -0.197 174.420 174.700 -0.138 0.000 1.066 198 T CA -0.855 61.204 62.100 -0.069 0.000 1.012 198 T CB 1.175 70.022 68.868 -0.035 0.000 1.184 198 T HN 0.191 nan 8.240 nan 0.000 0.522 199 T N 1.689 116.100 114.554 -0.239 0.000 2.869 199 T HA 0.393 4.744 4.350 0.001 0.000 0.295 199 T C 0.441 174.941 174.700 -0.333 0.000 0.987 199 T CA -0.440 61.414 62.100 -0.411 0.000 1.109 199 T CB -0.032 68.288 68.868 -0.914 0.000 0.932 199 T HN 0.503 nan 8.240 nan 0.000 0.518 200 I N 4.159 124.583 120.570 -0.244 0.000 2.349 200 I HA 0.028 4.198 4.170 0.001 0.000 0.302 200 I C 1.790 177.846 176.117 -0.101 0.000 1.180 200 I CA -0.221 60.992 61.300 -0.145 0.000 1.405 200 I CB -0.228 37.706 38.000 -0.111 0.000 1.474 200 I HN 0.755 nan 8.210 nan 0.000 0.632 201 T N 4.548 119.090 114.554 -0.021 0.000 2.624 201 T HA -0.264 4.087 4.350 0.001 0.000 0.268 201 T C 1.887 176.650 174.700 0.106 0.000 1.041 201 T CA 1.562 63.771 62.100 0.182 0.000 1.159 201 T CB -0.175 68.900 68.868 0.345 0.000 0.863 201 T HN 0.536 nan 8.240 nan 0.000 0.434 202 L N 2.094 123.294 121.223 -0.038 0.000 2.021 202 L HA -0.181 4.159 4.340 0.001 0.000 0.215 202 L C 1.878 178.780 176.870 0.055 0.000 1.074 202 L CA 1.902 56.711 54.840 -0.051 0.000 0.760 202 L CB -0.940 40.971 42.059 -0.247 0.000 0.889 202 L HN 0.133 nan 8.230 nan 0.000 0.433 203 N N -0.819 117.907 118.700 0.044 0.000 2.188 203 N HA -0.110 4.630 4.740 0.001 0.000 0.184 203 N C 1.886 177.497 175.510 0.169 0.000 1.018 203 N CA 1.532 54.649 53.050 0.111 0.000 0.858 203 N CB -0.525 37.998 38.487 0.060 0.000 0.989 203 N HN 0.305 nan 8.380 nan 0.000 0.426 204 V N 1.486 121.479 119.914 0.133 0.000 2.343 204 V HA -0.164 3.956 4.120 0.001 0.000 0.247 204 V C 2.316 178.552 176.094 0.237 0.000 1.051 204 V CA 1.178 63.593 62.300 0.192 0.000 1.036 204 V CB -0.530 31.434 31.823 0.236 0.000 0.654 204 V HN 0.231 nan 8.190 nan 0.000 0.451 205 L N 0.073 121.409 121.223 0.188 0.000 2.046 205 L HA -0.172 4.168 4.340 0.001 0.000 0.208 205 L C 2.725 179.759 176.870 0.273 0.000 1.077 205 L CA 1.597 56.533 54.840 0.159 0.000 0.747 205 L CB -0.796 41.352 42.059 0.148 0.000 0.896 205 L HN 0.361 nan 8.230 nan 0.000 0.432 206 A N -0.786 122.204 122.820 0.284 0.000 1.933 206 A HA -0.277 4.043 4.320 0.001 0.000 0.218 206 A C 2.009 179.733 177.584 0.233 0.000 1.175 206 A CA 1.602 53.813 52.037 0.290 0.000 0.628 206 A CB -1.021 18.119 19.000 0.234 0.000 0.814 206 A HN 0.632 nan 8.150 nan 0.000 0.444 207 W N 0.566 121.872 121.300 0.010 0.000 2.388 207 W HA -0.083 4.577 4.660 0.001 0.000 0.294 207 W C 1.703 178.095 176.519 -0.211 0.000 1.212 207 W CA 1.620 58.874 57.345 -0.151 0.000 1.271 207 W CB -0.263 29.162 29.460 -0.059 0.000 1.126 207 W HN 0.246 nan 8.180 nan 0.000 0.535 208 L N -0.649 120.501 121.223 -0.122 0.000 2.131 208 L HA -0.249 4.091 4.340 0.001 0.000 0.210 208 L C 2.193 178.898 176.870 -0.276 0.000 1.092 208 L CA 1.155 55.769 54.840 -0.376 0.000 0.759 208 L CB -0.975 40.865 42.059 -0.364 0.000 0.903 208 L HN 0.001 nan 8.230 nan 0.000 0.435 209 Y N -0.165 120.043 120.300 -0.155 0.000 2.200 209 Y HA -0.189 4.362 4.550 0.001 0.000 0.290 209 Y C 2.652 178.395 175.900 -0.260 0.000 1.137 209 Y CA 1.163 59.177 58.100 -0.143 0.000 1.163 209 Y CB -0.625 37.782 38.460 -0.088 0.000 0.988 209 Y HN 0.106 nan 8.280 nan 0.000 0.518 210 A N 0.099 122.759 122.820 -0.267 0.000 1.908 210 A HA -0.196 4.125 4.320 0.001 0.000 0.218 210 A C 2.454 179.675 177.584 -0.604 0.000 1.181 210 A CA 1.982 53.671 52.037 -0.581 0.000 0.627 210 A CB -1.316 16.967 19.000 -1.194 0.000 0.818 210 A HN 0.419 nan 8.150 nan 0.000 0.445 211 A N -0.484 121.937 122.820 -0.664 0.000 1.851 211 A HA -0.078 4.242 4.320 0.001 0.000 0.216 211 A C 2.237 179.663 177.584 -0.263 0.000 1.195 211 A CA 2.034 53.774 52.037 -0.494 0.000 0.622 211 A CB -1.209 17.504 19.000 -0.477 0.000 0.831 211 A HN 0.487 nan 8.150 nan 0.000 0.444 212 V N 0.220 120.018 119.914 -0.194 0.000 2.324 212 V HA -0.314 3.806 4.120 0.001 0.000 0.250 212 V C 2.429 178.437 176.094 -0.144 0.000 1.060 212 V CA 2.197 64.385 62.300 -0.186 0.000 1.042 212 V CB -0.759 30.962 31.823 -0.170 0.000 0.650 212 V HN 0.574 nan 8.190 nan 0.000 0.450 213 I N 0.357 120.848 120.570 -0.131 0.000 2.264 213 I HA -0.218 3.952 4.170 0.001 0.000 0.248 213 I C 1.847 177.902 176.117 -0.102 0.000 1.111 213 I CA 1.414 62.654 61.300 -0.100 0.000 1.382 213 I CB -0.376 37.568 38.000 -0.093 0.000 1.060 213 I HN 0.382 nan 8.210 nan 0.000 0.418 214 N N 0.827 119.443 118.700 -0.140 0.000 2.370 214 N HA 0.045 4.785 4.740 0.001 0.000 0.198 214 N C 1.227 176.688 175.510 -0.081 0.000 1.156 214 N CA 0.934 53.925 53.050 -0.098 0.000 0.839 214 N CB 0.804 39.223 38.487 -0.112 0.000 0.989 214 N HN 0.500 nan 8.380 nan 0.000 0.468 215 G N 1.199 109.943 108.800 -0.094 0.000 2.159 215 G HA2 -0.230 3.731 3.960 0.001 0.000 0.256 215 G HA3 -0.230 3.731 3.960 0.001 0.000 0.256 215 G C -0.200 174.654 174.900 -0.077 0.000 0.977 215 G CA -0.065 44.987 45.100 -0.080 0.000 0.652 215 G HN 0.323 nan 8.290 nan 0.000 0.531 216 D N 0.657 121.000 120.400 -0.095 0.000 2.500 216 D HA 0.395 5.036 4.640 0.001 0.000 0.219 216 D C 1.575 177.753 176.300 -0.204 0.000 1.137 216 D CA -0.513 53.465 54.000 -0.038 0.000 0.946 216 D CB -0.030 40.772 40.800 0.002 0.000 1.022 216 D HN 0.613 nan 8.370 nan 0.000 0.518 217 R N 3.145 123.458 120.500 -0.310 0.000 2.596 217 R HA 0.115 4.455 4.340 0.001 0.000 0.369 217 R C 1.519 177.393 176.300 -0.710 0.000 1.042 217 R CA -0.581 55.093 56.100 -0.710 0.000 1.120 217 R CB -0.503 29.526 30.300 -0.451 0.000 1.353 217 R HN 0.325 nan 8.270 nan 0.000 0.564 218 W N 1.554 122.611 121.300 -0.405 0.000 2.342 218 W HA -0.199 4.461 4.660 0.001 0.000 0.297 218 W C 0.812 177.205 176.519 -0.209 0.000 1.213 218 W CA 0.619 57.831 57.345 -0.222 0.000 1.251 218 W CB -1.008 28.418 29.460 -0.058 0.000 1.136 218 W HN 0.123 nan 8.180 nan 0.000 0.526 219 F N 0.846 120.294 119.950 -0.836 0.000 2.699 219 F HA 0.310 4.837 4.527 0.001 0.000 0.298 219 F C 1.001 176.593 175.800 -0.346 0.000 1.154 219 F CA -0.506 57.018 58.000 -0.792 0.000 1.457 219 F CB -1.489 36.744 39.000 -1.278 0.000 1.106 219 F HN -0.321 nan 8.300 nan 0.000 0.585 220 L N 2.344 123.201 121.223 -0.610 0.000 2.452 220 L HA 0.163 4.504 4.340 0.001 0.000 0.267 220 L C -0.117 176.680 176.870 -0.123 0.000 1.188 220 L CA -0.309 54.339 54.840 -0.320 0.000 0.821 220 L CB 0.370 42.189 42.059 -0.401 0.000 1.102 220 L HN 0.383 nan 8.230 nan 0.000 0.470 221 N N -0.014 118.651 118.700 -0.058 0.000 2.697 221 N HA 0.391 5.132 4.740 0.001 0.000 0.272 221 N C -0.416 175.022 175.510 -0.120 0.000 1.381 221 N CA -1.210 51.833 53.050 -0.012 0.000 0.797 221 N CB 0.835 39.426 38.487 0.174 0.000 1.523 221 N HN 0.422 nan 8.380 nan 0.000 0.518 222 R N -1.039 119.268 120.500 -0.322 0.000 2.426 222 R HA 0.431 4.771 4.340 0.001 0.000 0.263 222 R C -0.792 175.102 176.300 -0.676 0.000 0.961 222 R CA -0.110 55.696 56.100 -0.490 0.000 1.086 222 R CB -0.703 29.278 30.300 -0.531 0.000 1.186 222 R HN 0.327 nan 8.270 nan 0.000 0.537 223 F N -0.952 118.991 119.950 -0.011 0.000 2.525 223 F HA 0.668 5.195 4.527 0.001 0.000 0.346 223 F C 0.879 176.678 175.800 -0.003 0.000 1.072 223 F CA -0.872 57.127 58.000 -0.002 0.000 1.033 223 F CB 1.561 40.565 39.000 0.006 0.000 1.324 223 F HN -0.123 nan 8.300 nan 0.000 0.491 224 T N -1.388 113.299 114.554 0.222 0.000 2.696 224 T HA 0.597 4.947 4.350 0.001 0.000 0.291 224 T C -1.302 173.472 174.700 0.123 0.000 1.095 224 T CA -0.353 61.819 62.100 0.120 0.000 1.026 224 T CB 1.764 70.673 68.868 0.067 0.000 1.390 224 T HN 0.810 nan 8.240 nan 0.000 0.513 225 T N 0.334 114.942 114.554 0.090 0.000 2.821 225 T HA 0.629 4.979 4.350 0.001 0.000 0.306 225 T C -0.563 174.187 174.700 0.084 0.000 1.313 225 T CA -0.041 62.117 62.100 0.096 0.000 1.012 225 T CB 1.253 70.199 68.868 0.131 0.000 1.298 225 T HN 1.023 nan 8.240 nan 0.000 0.502 226 T N 1.559 116.166 114.554 0.089 0.000 2.874 226 T HA 0.434 4.785 4.350 0.001 0.000 0.281 226 T C 1.653 176.423 174.700 0.117 0.000 0.994 226 T CA -0.890 61.259 62.100 0.081 0.000 1.015 226 T CB 0.654 69.564 68.868 0.070 0.000 1.028 226 T HN 0.557 nan 8.240 nan 0.000 0.523 227 L N 0.865 122.151 121.223 0.105 0.000 2.012 227 L HA -0.123 4.217 4.340 0.001 0.000 0.210 227 L C 2.651 179.638 176.870 0.194 0.000 1.073 227 L CA 2.098 57.025 54.840 0.145 0.000 0.748 227 L CB -0.698 41.424 42.059 0.106 0.000 0.891 227 L HN 0.843 nan 8.230 nan 0.000 0.431 228 N N -0.118 118.659 118.700 0.129 0.000 2.166 228 N HA -0.214 4.526 4.740 0.001 0.000 0.186 228 N C 1.443 177.013 175.510 0.098 0.000 1.019 228 N CA 1.538 54.651 53.050 0.106 0.000 0.856 228 N CB 0.022 38.551 38.487 0.071 0.000 0.993 228 N HN 0.235 nan 8.380 nan 0.000 0.426 229 D N -0.747 119.715 120.400 0.103 0.000 2.144 229 D HA -0.131 4.509 4.640 0.001 0.000 0.200 229 D C 1.510 177.865 176.300 0.090 0.000 0.978 229 D CA 0.521 54.569 54.000 0.079 0.000 0.833 229 D CB -0.350 40.495 40.800 0.077 0.000 0.961 229 D HN 0.290 nan 8.370 nan 0.000 0.470 230 F N 2.113 122.077 119.950 0.023 0.000 2.051 230 F HA -0.189 4.338 4.527 0.000 0.000 0.296 230 F C 1.936 177.751 175.800 0.026 0.000 1.122 230 F CA 1.314 59.323 58.000 0.015 0.000 1.201 230 F CB -0.403 38.611 39.000 0.024 0.000 0.978 230 F HN -0.145 nan 8.300 nan 0.000 0.472 231 N N 0.964 119.687 118.700 0.039 0.000 2.149 231 N HA -0.198 4.542 4.740 0.001 0.000 0.188 231 N C 2.111 177.561 175.510 -0.100 0.000 1.019 231 N CA 1.567 54.586 53.050 -0.051 0.000 0.857 231 N CB -0.681 37.874 38.487 0.114 0.000 0.997 231 N HN 0.387 nan 8.380 nan 0.000 0.426 232 L N 0.223 121.415 121.223 -0.052 0.000 2.083 232 L HA -0.129 4.211 4.340 0.001 0.000 0.209 232 L C 2.062 178.890 176.870 -0.070 0.000 1.083 232 L CA 0.813 55.629 54.840 -0.040 0.000 0.752 232 L CB -0.165 41.887 42.059 -0.012 0.000 0.899 232 L HN 0.010 nan 8.230 nan 0.000 0.433 233 V N -0.679 119.157 119.914 -0.130 0.000 2.379 233 V HA -0.094 4.026 4.120 0.001 0.000 0.243 233 V C 2.622 178.661 176.094 -0.093 0.000 1.035 233 V CA 1.410 63.656 62.300 -0.090 0.000 1.035 233 V CB -0.484 31.265 31.823 -0.122 0.000 0.673 233 V HN 0.410 nan 8.190 nan 0.000 0.457 234 A N -0.145 122.429 122.820 -0.410 0.000 1.908 234 A HA -0.253 4.068 4.320 0.001 0.000 0.218 234 A C 2.209 179.769 177.584 -0.040 0.000 1.181 234 A CA 2.249 54.031 52.037 -0.424 0.000 0.627 234 A CB -0.559 17.915 19.000 -0.876 0.000 0.818 234 A HN 0.507 nan 8.150 nan 0.000 0.445 235 M N -0.610 118.971 119.600 -0.031 0.000 2.279 235 M HA -0.122 4.358 4.480 0.001 0.000 0.264 235 M C 1.691 178.012 176.300 0.036 0.000 1.062 235 M CA 1.060 56.387 55.300 0.046 0.000 1.099 235 M CB -0.226 32.387 32.600 0.023 0.000 1.394 235 M HN 0.184 nan 8.290 nan 0.000 0.426 236 K N -0.108 120.288 120.400 -0.007 0.000 2.283 236 K HA -0.105 4.215 4.320 0.001 0.000 0.202 236 K C 0.776 177.230 176.600 -0.244 0.000 1.048 236 K CA 1.311 57.512 56.287 -0.143 0.000 0.948 236 K CB -0.250 32.108 32.500 -0.237 0.000 0.742 236 K HN 0.448 nan 8.250 nan 0.000 0.458 237 Y N 0.439 120.734 120.300 -0.008 0.000 2.571 237 Y HA 0.119 4.669 4.550 0.001 0.000 0.275 237 Y C 0.275 176.285 175.900 0.183 0.000 1.179 237 Y CA -0.687 57.452 58.100 0.065 0.000 1.242 237 Y CB -0.229 38.239 38.460 0.014 0.000 1.126 237 Y HN 0.111 nan 8.280 nan 0.000 0.524 238 N N -0.567 118.261 118.700 0.213 0.000 2.780 238 N HA -0.256 4.484 4.740 0.001 0.000 0.248 238 N C -1.369 174.252 175.510 0.186 0.000 1.102 238 N CA 0.309 53.451 53.050 0.154 0.000 0.697 238 N CB -1.648 36.892 38.487 0.088 0.000 1.028 238 N HN 0.270 nan 8.380 nan 0.000 0.554 239 Y N 0.699 121.024 120.300 0.041 0.000 2.334 239 Y HA 0.368 4.918 4.550 0.001 0.000 0.328 239 Y C 1.071 176.995 175.900 0.040 0.000 1.130 239 Y CA -0.633 57.489 58.100 0.037 0.000 1.163 239 Y CB 0.793 39.269 38.460 0.027 0.000 1.207 239 Y HN 0.017 nan 8.280 nan 0.000 0.471 240 E N 4.202 124.477 120.200 0.125 0.000 2.415 240 E HA 0.091 4.442 4.350 0.001 0.000 0.262 240 E C -2.369 174.346 176.600 0.191 0.000 1.038 240 E CA -1.564 54.907 56.400 0.117 0.000 0.921 240 E CB 0.374 30.115 29.700 0.068 0.000 0.950 240 E HN 0.341 nan 8.360 nan 0.000 0.438 241 P HA -0.007 nan 4.420 nan 0.000 0.268 241 P C -0.439 177.037 177.300 0.292 0.000 1.205 241 P CA -0.134 63.088 63.100 0.203 0.000 0.771 241 P CB 0.394 32.185 31.700 0.152 0.000 0.858 242 L N 3.978 125.417 121.223 0.359 0.000 2.312 242 L HA 0.530 4.870 4.340 0.001 0.000 0.281 242 L C 0.287 177.344 176.870 0.310 0.000 1.070 242 L CA 0.296 55.388 54.840 0.420 0.000 0.805 242 L CB 0.877 43.169 42.059 0.387 0.000 1.174 242 L HN 0.463 nan 8.230 nan 0.000 0.434 243 T N 0.368 115.080 114.554 0.265 0.000 2.938 243 T HA 0.330 4.680 4.350 0.001 0.000 0.285 243 T C 0.644 175.345 174.700 0.001 0.000 1.028 243 T CA -0.670 61.438 62.100 0.014 0.000 1.005 243 T CB 1.191 69.926 68.868 -0.221 0.000 1.157 243 T HN 0.565 nan 8.240 nan 0.000 0.550 244 Q N 0.245 120.036 119.800 -0.015 0.000 2.170 244 Q HA -0.105 4.235 4.340 0.001 0.000 0.203 244 Q C 1.691 177.679 176.000 -0.020 0.000 0.976 244 Q CA 1.806 57.609 55.803 -0.000 0.000 0.858 244 Q CB -0.578 28.161 28.738 0.001 0.000 0.907 244 Q HN 0.877 nan 8.270 nan 0.000 0.433 245 D N -0.451 119.895 120.400 -0.089 0.000 2.144 245 D HA -0.161 4.479 4.640 0.001 0.000 0.200 245 D C 1.638 177.928 176.300 -0.016 0.000 0.978 245 D CA 0.993 54.944 54.000 -0.082 0.000 0.833 245 D CB 0.170 40.891 40.800 -0.132 0.000 0.961 245 D HN 0.255 nan 8.370 nan 0.000 0.470 246 H N -0.429 118.672 119.070 0.052 0.000 2.321 246 H HA -0.038 4.518 4.556 0.001 0.000 0.300 246 H C 2.409 177.763 175.328 0.043 0.000 1.087 246 H CA 0.997 57.079 56.048 0.057 0.000 1.319 246 H CB -0.714 29.092 29.762 0.073 0.000 1.379 246 H HN 0.084 nan 8.280 nan 0.000 0.501 247 V N 1.505 121.512 119.914 0.155 0.000 2.324 247 V HA -0.253 3.867 4.120 0.001 0.000 0.250 247 V C 1.983 178.111 176.094 0.057 0.000 1.060 247 V CA 2.155 64.505 62.300 0.084 0.000 1.042 247 V CB -0.351 31.502 31.823 0.051 0.000 0.650 247 V HN 0.350 nan 8.190 nan 0.000 0.450 248 D N -0.238 120.192 120.400 0.050 0.000 2.144 248 D HA -0.074 4.567 4.640 0.001 0.000 0.200 248 D C 1.998 178.319 176.300 0.035 0.000 0.978 248 D CA 1.136 55.155 54.000 0.031 0.000 0.833 248 D CB -0.212 40.602 40.800 0.022 0.000 0.961 248 D HN 0.417 nan 8.370 nan 0.000 0.470 249 I N 0.329 120.939 120.570 0.066 0.000 2.454 249 I HA -0.187 3.983 4.170 0.001 0.000 0.254 249 I C 1.899 178.038 176.117 0.037 0.000 1.156 249 I CA 0.594 61.935 61.300 0.068 0.000 1.433 249 I CB -0.020 38.052 38.000 0.121 0.000 1.082 249 I HN -0.029 nan 8.210 nan 0.000 0.432 250 L N 0.259 121.494 121.223 0.020 0.000 2.599 250 L HA 0.081 4.421 4.340 0.001 0.000 0.230 250 L C 2.479 179.265 176.870 -0.140 0.000 1.141 250 L CA 0.268 55.068 54.840 -0.067 0.000 0.877 250 L CB -0.618 41.425 42.059 -0.027 0.000 1.009 250 L HN 0.248 nan 8.230 nan 0.000 0.447 251 G N 1.612 110.373 108.800 -0.065 0.000 2.529 251 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 251 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 251 G C -0.667 174.178 174.900 -0.091 0.000 1.177 251 G CA 0.806 45.867 45.100 -0.065 0.000 0.773 251 G HN 0.317 nan 8.290 nan 0.000 0.573 252 P HA -0.044 nan 4.420 nan 0.000 0.215 252 P C 1.958 179.185 177.300 -0.123 0.000 1.153 252 P CA 0.490 63.553 63.100 -0.062 0.000 0.853 252 P CB -0.016 31.677 31.700 -0.012 0.000 0.788 253 L N -0.621 120.464 121.223 -0.231 0.000 2.056 253 L HA -0.098 4.243 4.340 0.001 0.000 0.207 253 L C 2.550 179.131 176.870 -0.482 0.000 1.078 253 L CA 1.856 56.457 54.840 -0.397 0.000 0.749 253 L CB -2.068 39.587 42.059 -0.674 0.000 0.901 253 L HN 0.013 nan 8.230 nan 0.000 0.433 254 S N -0.599 114.796 115.700 -0.508 0.000 2.359 254 S HA -0.220 4.251 4.470 0.001 0.000 0.224 254 S C 2.158 176.722 174.600 -0.060 0.000 1.035 254 S CA 1.485 59.562 58.200 -0.204 0.000 1.018 254 S CB -0.169 62.973 63.200 -0.096 0.000 0.876 254 S HN 0.440 nan 8.310 nan 0.000 0.448 255 A N 0.694 123.469 122.820 -0.075 0.000 1.930 255 A HA -0.102 4.218 4.320 0.001 0.000 0.217 255 A C 2.208 179.773 177.584 -0.030 0.000 1.175 255 A CA 1.671 53.686 52.037 -0.037 0.000 0.627 255 A CB -0.918 18.062 19.000 -0.034 0.000 0.815 255 A HN 0.741 nan 8.150 nan 0.000 0.443 256 Q N -0.400 119.373 119.800 -0.046 0.000 2.167 256 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 256 Q C 1.843 177.836 176.000 -0.011 0.000 0.970 256 Q CA 1.946 57.731 55.803 -0.029 0.000 0.855 256 Q CB -0.104 28.611 28.738 -0.037 0.000 0.911 256 Q HN 0.784 nan 8.270 nan 0.000 0.438 257 T N -5.246 109.314 114.554 0.011 0.000 3.022 257 T HA 0.284 4.634 4.350 0.001 0.000 0.250 257 T C 1.237 175.955 174.700 0.030 0.000 1.060 257 T CA 0.522 62.646 62.100 0.040 0.000 1.013 257 T CB 0.639 69.589 68.868 0.137 0.000 0.982 257 T HN 0.415 nan 8.240 nan 0.000 0.508 258 G N 1.772 110.587 108.800 0.025 0.000 2.155 258 G HA2 -0.219 3.741 3.960 0.001 0.000 0.257 258 G HA3 -0.219 3.741 3.960 0.001 0.000 0.257 258 G C -0.003 174.913 174.900 0.027 0.000 0.983 258 G CA 0.285 45.393 45.100 0.014 0.000 0.676 258 G HN 0.680 nan 8.290 nan 0.000 0.528 259 I N 1.368 121.986 120.570 0.080 0.000 2.312 259 I HA 0.565 4.735 4.170 0.001 0.000 0.290 259 I C 0.972 177.169 176.117 0.134 0.000 1.008 259 I CA -0.576 60.775 61.300 0.086 0.000 1.226 259 I CB 1.527 39.575 38.000 0.081 0.000 1.371 259 I HN 0.258 nan 8.210 nan 0.000 0.468 260 A N 5.662 128.522 122.820 0.067 0.000 2.498 260 A HA 0.191 4.511 4.320 0.001 0.000 0.239 260 A C 1.339 178.981 177.584 0.096 0.000 1.068 260 A CA -0.294 51.783 52.037 0.067 0.000 0.766 260 A CB 0.498 19.515 19.000 0.029 0.000 1.003 260 A HN 0.662 nan 8.150 nan 0.000 0.497 261 V N 2.893 122.874 119.914 0.111 0.000 2.324 261 V HA -0.284 3.836 4.120 0.001 0.000 0.250 261 V C 2.311 178.401 176.094 -0.007 0.000 1.060 261 V CA 2.408 64.774 62.300 0.111 0.000 1.042 261 V CB -0.926 30.942 31.823 0.076 0.000 0.650 261 V HN 0.806 nan 8.190 nan 0.000 0.450 262 L N -0.315 120.897 121.223 -0.017 0.000 2.376 262 L HA -0.109 4.231 4.340 0.001 0.000 0.219 262 L C 2.065 178.916 176.870 -0.032 0.000 1.133 262 L CA 0.918 55.729 54.840 -0.048 0.000 0.816 262 L CB -0.587 41.468 42.059 -0.008 0.000 0.933 262 L HN 0.343 nan 8.230 nan 0.000 0.449 263 D N -0.400 119.991 120.400 -0.015 0.000 2.194 263 D HA -0.141 4.500 4.640 0.001 0.000 0.204 263 D C 2.046 178.320 176.300 -0.044 0.000 0.964 263 D CA 0.926 54.918 54.000 -0.013 0.000 0.846 263 D CB 0.101 40.891 40.800 -0.017 0.000 0.962 263 D HN 0.159 nan 8.370 nan 0.000 0.490 264 M N -0.009 119.539 119.600 -0.085 0.000 2.254 264 M HA -0.041 4.440 4.480 0.001 0.000 0.265 264 M C 1.742 177.956 176.300 -0.144 0.000 1.066 264 M CA 1.056 56.259 55.300 -0.162 0.000 1.123 264 M CB -0.258 32.142 32.600 -0.333 0.000 1.388 264 M HN -0.025 nan 8.290 nan 0.000 0.425 265 C N -0.061 119.123 119.300 -0.194 0.000 2.432 265 C HA 0.043 4.503 4.460 0.001 0.000 0.280 265 C C 2.834 177.820 174.990 -0.006 0.000 1.353 265 C CA 0.834 59.653 59.018 -0.332 0.000 1.766 265 C CB -1.766 25.539 27.740 -0.725 0.000 1.924 265 C HN 0.692 nan 8.230 nan 0.000 0.509 266 A N 0.444 123.279 122.820 0.026 0.000 1.929 266 A HA 0.174 4.494 4.320 0.001 0.000 0.216 266 A C 2.346 179.977 177.584 0.079 0.000 1.176 266 A CA 1.733 53.828 52.037 0.096 0.000 0.628 266 A CB -0.708 18.362 19.000 0.117 0.000 0.816 266 A HN 0.526 nan 8.150 nan 0.000 0.444 267 A N -0.313 122.535 122.820 0.046 0.000 1.898 267 A HA -0.006 4.314 4.320 0.001 0.000 0.216 267 A C 2.105 179.689 177.584 -0.001 0.000 1.181 267 A CA 1.676 53.743 52.037 0.050 0.000 0.620 267 A CB -0.604 18.455 19.000 0.099 0.000 0.819 267 A HN 0.696 nan 8.150 nan 0.000 0.442 268 L N 0.156 121.370 121.223 -0.014 0.000 2.046 268 L HA -0.119 4.222 4.340 0.001 0.000 0.208 268 L C 2.246 179.094 176.870 -0.037 0.000 1.077 268 L CA 2.635 57.456 54.840 -0.032 0.000 0.747 268 L CB -0.593 41.500 42.059 0.058 0.000 0.896 268 L HN 0.463 nan 8.230 nan 0.000 0.432 269 K N -0.533 119.906 120.400 0.065 0.000 2.097 269 K HA -0.250 4.071 4.320 0.001 0.000 0.206 269 K C 2.118 178.661 176.600 -0.095 0.000 1.049 269 K CA 1.842 58.104 56.287 -0.041 0.000 0.933 269 K CB -0.148 32.389 32.500 0.062 0.000 0.717 269 K HN 0.521 nan 8.250 nan 0.000 0.442 270 E N 0.422 120.603 120.200 -0.032 0.000 2.106 270 E HA -0.132 4.219 4.350 0.001 0.000 0.192 270 E C 2.071 178.647 176.600 -0.040 0.000 0.984 270 E CA 0.748 57.137 56.400 -0.018 0.000 0.806 270 E CB 0.049 29.770 29.700 0.035 0.000 0.750 270 E HN 0.306 nan 8.360 nan 0.000 0.458 271 L N 0.443 121.624 121.223 -0.069 0.000 2.083 271 L HA -0.195 4.145 4.340 0.001 0.000 0.209 271 L C 2.337 179.118 176.870 -0.149 0.000 1.083 271 L CA 0.747 55.541 54.840 -0.077 0.000 0.752 271 L CB -0.220 41.758 42.059 -0.134 0.000 0.899 271 L HN 0.229 nan 8.230 nan 0.000 0.433 272 L N -1.122 119.916 121.223 -0.309 0.000 2.044 272 L HA -0.180 4.161 4.340 0.001 0.000 0.205 272 L C 2.651 179.210 176.870 -0.519 0.000 1.075 272 L CA 1.181 55.656 54.840 -0.607 0.000 0.747 272 L CB -0.418 40.986 42.059 -1.091 0.000 0.903 272 L HN 0.281 nan 8.230 nan 0.000 0.435 273 Q N -0.225 119.395 119.800 -0.300 0.000 2.083 273 Q HA -0.111 4.229 4.340 0.001 0.000 0.198 273 Q C 1.667 177.677 176.000 0.018 0.000 0.969 273 Q CA 1.256 57.033 55.803 -0.043 0.000 0.838 273 Q CB 0.018 28.755 28.738 -0.003 0.000 0.900 273 Q HN 0.534 nan 8.270 nan 0.000 0.436 274 N N -0.840 117.861 118.700 0.002 0.000 2.388 274 N HA 0.111 4.852 4.740 0.001 0.000 0.176 274 N C 0.770 176.313 175.510 0.055 0.000 1.062 274 N CA 1.018 54.091 53.050 0.039 0.000 0.895 274 N CB 1.310 39.828 38.487 0.052 0.000 1.018 274 N HN 0.240 nan 8.380 nan 0.000 0.456 275 G N 1.201 110.030 108.800 0.047 0.000 2.627 275 G HA2 -0.234 3.726 3.960 0.001 0.000 0.214 275 G HA3 -0.234 3.726 3.960 0.001 0.000 0.214 275 G C 0.191 175.185 174.900 0.156 0.000 1.331 275 G CA -0.048 45.098 45.100 0.077 0.000 0.891 275 G HN 0.098 nan 8.290 nan 0.000 0.539 276 M N 0.508 120.216 119.600 0.179 0.000 2.382 276 M HA 0.220 4.701 4.480 0.001 0.000 0.247 276 M C 1.023 177.385 176.300 0.104 0.000 1.104 276 M CA 0.237 55.715 55.300 0.296 0.000 1.030 276 M CB 0.001 32.785 32.600 0.307 0.000 1.424 276 M HN 0.604 nan 8.290 nan 0.000 0.486 277 N N 1.609 120.343 118.700 0.057 0.000 2.758 277 N HA -0.154 4.586 4.740 0.001 0.000 0.248 277 N C 0.673 176.149 175.510 -0.056 0.000 1.076 277 N CA 0.962 54.006 53.050 -0.010 0.000 0.696 277 N CB -1.543 36.921 38.487 -0.039 0.000 0.979 277 N HN 0.733 nan 8.380 nan 0.000 0.550 278 G N -0.856 107.931 108.800 -0.021 0.000 2.168 278 G HA2 -0.373 3.587 3.960 0.001 0.000 0.257 278 G HA3 -0.373 3.587 3.960 0.001 0.000 0.257 278 G C 0.501 175.358 174.900 -0.072 0.000 0.997 278 G CA 0.973 46.054 45.100 -0.032 0.000 0.708 278 G HN 0.531 nan 8.290 nan 0.000 0.520 279 R N -0.361 120.072 120.500 -0.112 0.000 2.527 279 R HA 0.749 5.090 4.340 0.001 0.000 0.243 279 R C 0.589 176.906 176.300 0.029 0.000 1.206 279 R CA 0.425 56.403 56.100 -0.203 0.000 1.134 279 R CB 0.607 30.495 30.300 -0.687 0.000 1.347 279 R HN 0.550 nan 8.270 nan 0.000 0.580 280 T N -2.255 112.363 114.554 0.108 0.000 2.903 280 T HA 0.642 4.992 4.350 0.001 0.000 0.299 280 T C -0.227 174.743 174.700 0.450 0.000 1.093 280 T CA -0.770 61.483 62.100 0.255 0.000 1.002 280 T CB 1.303 70.266 68.868 0.158 0.000 1.127 280 T HN 0.372 nan 8.240 nan 0.000 0.488 281 I N 2.651 123.446 120.570 0.375 0.000 2.439 281 I HA 0.356 4.526 4.170 0.001 0.000 0.285 281 I C 0.132 176.319 176.117 0.118 0.000 1.021 281 I CA -1.048 60.382 61.300 0.217 0.000 1.091 281 I CB 1.562 39.547 38.000 -0.024 0.000 1.242 281 I HN 0.787 nan 8.210 nan 0.000 0.439 282 L N 6.691 127.926 121.223 0.020 0.000 3.634 282 L HA -0.296 4.044 4.340 0.001 0.000 0.423 282 L C 1.273 178.256 176.870 0.189 0.000 1.253 282 L CA 0.766 55.632 54.840 0.043 0.000 0.885 282 L CB -1.506 40.504 42.059 -0.082 0.000 1.789 282 L HN 1.150 nan 8.230 nan 0.000 0.904 283 G N -1.087 107.816 108.800 0.171 0.000 2.220 283 G HA2 -0.378 3.583 3.960 0.001 0.000 0.269 283 G HA3 -0.378 3.583 3.960 0.001 0.000 0.269 283 G C 0.339 175.352 174.900 0.189 0.000 0.977 283 G CA 0.761 45.957 45.100 0.160 0.000 0.634 283 G HN 0.702 nan 8.290 nan 0.000 0.539 284 S N -0.140 115.726 115.700 0.276 0.000 2.585 284 S HA 0.596 5.066 4.470 0.001 0.000 0.277 284 S C 1.638 176.379 174.600 0.236 0.000 1.241 284 S CA 0.860 59.216 58.200 0.260 0.000 1.041 284 S CB 1.282 64.683 63.200 0.335 0.000 0.987 284 S HN 0.965 nan 8.310 nan 0.000 0.512 285 T N 1.306 115.950 114.554 0.151 0.000 3.081 285 T HA 0.247 4.597 4.350 0.001 0.000 0.250 285 T C 0.444 175.213 174.700 0.114 0.000 1.100 285 T CA 0.014 62.193 62.100 0.132 0.000 1.038 285 T CB -0.732 68.186 68.868 0.082 0.000 0.962 285 T HN 0.591 nan 8.240 nan 0.000 0.516 286 I N -1.366 119.250 120.570 0.076 0.000 2.846 286 I HA 0.585 4.756 4.170 0.001 0.000 0.307 286 I C -0.756 175.293 176.117 -0.112 0.000 1.053 286 I CA -2.064 59.239 61.300 0.004 0.000 1.050 286 I CB 1.380 39.356 38.000 -0.040 0.000 1.239 286 I HN -0.133 nan 8.210 nan 0.000 0.439 287 L N 4.034 125.182 121.223 -0.125 0.000 2.385 287 L HA 0.306 4.646 4.340 0.001 0.000 0.281 287 L C 0.187 176.724 176.870 -0.555 0.000 1.106 287 L CA -0.307 54.365 54.840 -0.279 0.000 0.856 287 L CB -0.223 41.843 42.059 0.012 0.000 1.186 287 L HN 0.574 nan 8.230 nan 0.000 0.453 288 E N 3.283 122.726 120.200 -1.262 0.000 2.344 288 E HA -0.006 4.344 4.350 0.001 0.000 0.270 288 E C 0.117 176.436 176.600 -0.469 0.000 1.021 288 E CA 0.052 55.915 56.400 -0.895 0.000 0.887 288 E CB 1.305 30.270 29.700 -1.224 0.000 0.997 288 E HN 0.533 nan 8.360 nan 0.000 0.429 289 D N 1.446 121.683 120.400 -0.271 0.000 2.501 289 D HA -0.013 4.627 4.640 0.001 0.000 0.224 289 D C 0.038 176.259 176.300 -0.132 0.000 1.202 289 D CA -0.034 53.871 54.000 -0.158 0.000 0.829 289 D CB 0.190 40.871 40.800 -0.199 0.000 1.023 289 D HN 0.311 nan 8.370 nan 0.000 0.499 290 E N 0.180 120.271 120.200 -0.181 0.000 2.815 290 E HA 0.192 4.542 4.350 0.001 0.000 0.211 290 E C -0.897 175.481 176.600 -0.369 0.000 1.004 290 E CA -0.334 55.905 56.400 -0.269 0.000 1.173 290 E CB 0.332 29.823 29.700 -0.348 0.000 1.163 290 E HN 0.162 nan 8.360 nan 0.000 0.449 291 F N 0.925 120.882 119.950 0.012 0.000 2.507 291 F HA 0.172 4.699 4.527 0.001 0.000 0.328 291 F C 0.870 176.743 175.800 0.122 0.000 1.136 291 F CA -0.936 57.133 58.000 0.114 0.000 0.930 291 F CB 1.634 40.814 39.000 0.299 0.000 1.166 291 F HN -0.178 nan 8.300 nan 0.000 0.436 292 T N 0.240 114.959 114.554 0.274 0.000 2.847 292 T HA 0.315 4.666 4.350 0.001 0.000 0.279 292 T C -2.074 172.780 174.700 0.257 0.000 0.984 292 T CA -1.966 60.269 62.100 0.225 0.000 0.988 292 T CB 1.610 70.600 68.868 0.205 0.000 1.040 292 T HN 0.214 nan 8.240 nan 0.000 0.528 293 P HA -0.064 nan 4.420 nan 0.000 0.216 293 P C 1.102 178.559 177.300 0.262 0.000 1.150 293 P CA 0.721 63.938 63.100 0.196 0.000 0.843 293 P CB -0.100 31.689 31.700 0.149 0.000 0.787 294 F N 0.652 120.679 119.950 0.128 0.000 2.259 294 F HA -0.108 4.419 4.527 0.001 0.000 0.298 294 F C 1.606 177.503 175.800 0.162 0.000 1.088 294 F CA 1.243 59.325 58.000 0.136 0.000 1.358 294 F CB -0.715 38.375 39.000 0.150 0.000 1.040 294 F HN -0.149 nan 8.300 nan 0.000 0.505 295 D N -0.184 120.302 120.400 0.143 0.000 2.144 295 D HA -0.150 4.490 4.640 0.001 0.000 0.199 295 D C 2.570 178.944 176.300 0.123 0.000 0.984 295 D CA 1.361 55.407 54.000 0.077 0.000 0.834 295 D CB -0.530 40.416 40.800 0.243 0.000 0.955 295 D HN 0.202 nan 8.370 nan 0.000 0.465 296 V N 0.834 120.878 119.914 0.217 0.000 2.295 296 V HA -0.208 3.912 4.120 0.001 0.000 0.246 296 V C 2.713 178.868 176.094 0.103 0.000 1.049 296 V CA 1.032 63.471 62.300 0.232 0.000 1.024 296 V CB -0.465 31.434 31.823 0.126 0.000 0.648 296 V HN 0.050 nan 8.190 nan 0.000 0.447 297 V N -0.083 119.847 119.914 0.027 0.000 2.287 297 V HA -0.294 3.826 4.120 0.001 0.000 0.248 297 V C 2.585 178.615 176.094 -0.108 0.000 1.053 297 V CA 2.201 64.490 62.300 -0.018 0.000 1.027 297 V CB -0.833 31.020 31.823 0.051 0.000 0.646 297 V HN 0.465 nan 8.190 nan 0.000 0.447 298 R N -0.518 119.821 120.500 -0.268 0.000 2.073 298 R HA -0.204 4.136 4.340 0.001 0.000 0.234 298 R C 2.465 178.683 176.300 -0.137 0.000 1.134 298 R CA 1.863 57.803 56.100 -0.267 0.000 0.952 298 R CB -0.339 29.737 30.300 -0.374 0.000 0.850 298 R HN 0.584 nan 8.270 nan 0.000 0.433 299 Q N 0.036 119.787 119.800 -0.081 0.000 2.083 299 Q HA -0.148 4.193 4.340 0.001 0.000 0.198 299 Q C 2.113 178.127 176.000 0.023 0.000 0.969 299 Q CA 1.465 57.224 55.803 -0.072 0.000 0.838 299 Q CB 0.076 28.687 28.738 -0.212 0.000 0.900 299 Q HN 0.384 nan 8.270 nan 0.000 0.436 300 C N 0.251 119.619 119.300 0.114 0.000 2.446 300 C HA 0.013 4.474 4.460 0.001 0.000 0.277 300 C C 2.012 177.011 174.990 0.015 0.000 1.275 300 C CA 0.411 59.483 59.018 0.089 0.000 1.727 300 C CB -0.638 27.143 27.740 0.070 0.000 2.010 300 C HN 0.504 nan 8.230 nan 0.000 0.486 301 S N 0.140 115.832 115.700 -0.014 0.000 2.655 301 S HA 0.489 4.959 4.470 0.001 0.000 0.265 301 S C 0.529 175.094 174.600 -0.059 0.000 1.240 301 S CA 0.292 58.469 58.200 -0.038 0.000 0.986 301 S CB 0.939 64.109 63.200 -0.050 0.000 0.985 301 S HN 0.489 nan 8.310 nan 0.000 0.562 302 G N 1.219 109.975 108.800 -0.074 0.000 4.637 302 G HA2 0.454 4.414 3.960 0.001 0.000 0.308 302 G HA3 0.454 4.414 3.960 0.001 0.000 0.308 302 G C -0.372 174.443 174.900 -0.141 0.000 1.377 302 G CA -0.412 44.635 45.100 -0.089 0.000 1.176 302 G HN 0.657 nan 8.290 nan 0.000 0.601 303 V N 1.959 121.761 119.914 -0.187 0.000 2.644 303 V HA 0.255 4.375 4.120 0.001 0.000 0.305 303 V C 1.083 176.882 176.094 -0.492 0.000 1.053 303 V CA 0.669 62.779 62.300 -0.316 0.000 1.186 303 V CB 0.259 31.890 31.823 -0.320 0.000 0.895 303 V HN 0.650 nan 8.190 nan 0.000 0.490 304 T N 2.449 116.640 114.554 -0.605 0.000 2.910 304 T HA 0.837 5.188 4.350 0.001 0.000 0.287 304 T C -0.795 173.327 174.700 -0.963 0.000 1.050 304 T CA -0.680 61.035 62.100 -0.643 0.000 1.011 304 T CB 1.804 70.528 68.868 -0.240 0.000 1.195 304 T HN 0.198 nan 8.240 nan 0.000 0.540 305 F N 0.000 119.980 119.950 0.050 0.000 2.286 305 F HA 0.000 4.527 4.527 0.001 0.000 0.279 305 F CA 0.000 58.037 58.000 0.062 0.000 1.383 305 F CB 0.000 39.063 39.000 0.105 0.000 1.145 305 F HN 0.000 nan 8.300 nan 0.000 0.574