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 3i0x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFDMIEEKK DSVIVRNVEN FELKDIFDCG QCFRWHRQEN GNYIGIAFEK DATA SEQUENCE VVEVQKIGED VVIYNINEEE FKNVWSEYFD LYRDYGEIKK ELSRDPLLKK DATA SEQUENCE SVDFGEGIRI LRQDPFEILL SFIISANNRI PMIKKCINNI SEKAGKKLEY DATA SEQUENCE KGKIYYAFPT VDKLHEFTEK DFEECTAGFR AKYLKDTVDR IYNGELNLEY DATA SEQUENCE IKSLNDNECH EELKKFMGVG PQVADCIMLF SMQKYSAFPV DTWVKKAMMS DATA SEQUENCE LYVAPDVSLK KIRDFGREKF GSLSGFAQQY LFYYARENNI Q 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 D N 5.284 125.778 120.400 0.155 0.000 2.538 2 D HA 0.353 4.996 4.640 0.004 0.000 0.234 2 D C -1.069 175.379 176.300 0.247 0.000 1.191 2 D CA 0.791 54.897 54.000 0.177 0.000 0.828 2 D CB -0.357 40.572 40.800 0.215 0.000 0.981 2 D HN 0.408 nan 8.370 nan 0.000 0.490 3 F N -2.795 117.167 119.950 0.020 0.000 2.693 3 F HA 0.433 4.963 4.527 0.004 0.000 0.309 3 F C 0.107 175.913 175.800 0.010 0.000 1.129 3 F CA -0.979 57.015 58.000 -0.010 0.000 0.948 3 F CB 0.988 39.975 39.000 -0.021 0.000 1.315 3 F HN -0.408 nan 8.300 nan 0.000 0.447 4 D N 1.236 121.666 120.400 0.050 0.000 2.255 4 D HA 0.282 4.925 4.640 0.004 0.000 0.224 4 D C 0.231 176.533 176.300 0.002 0.000 0.997 4 D CA 1.625 55.596 54.000 -0.048 0.000 0.906 4 D CB 0.188 40.989 40.800 0.002 0.000 1.047 4 D HN 0.554 nan 8.370 nan 0.000 0.458 5 M N -0.703 119.000 119.600 0.172 0.000 3.213 5 M HA 0.419 4.901 4.480 0.004 0.000 0.278 5 M C -1.356 175.027 176.300 0.138 0.000 1.332 5 M CA -0.846 54.568 55.300 0.189 0.000 0.810 5 M CB 3.236 35.879 32.600 0.071 0.000 1.676 5 M HN -0.112 nan 8.290 nan 0.000 0.463 6 I N -1.753 118.831 120.570 0.024 0.000 2.828 6 I HA 0.729 4.901 4.170 0.004 0.000 0.302 6 I C -1.358 174.686 176.117 -0.121 0.000 1.101 6 I CA -0.500 60.697 61.300 -0.172 0.000 1.031 6 I CB 2.281 40.026 38.000 -0.425 0.000 1.231 6 I HN 0.704 nan 8.210 nan 0.000 0.427 7 E N 3.779 123.885 120.200 -0.156 0.000 2.216 7 E HA 0.238 4.591 4.350 0.004 0.000 0.260 7 E C -1.238 175.294 176.600 -0.113 0.000 0.880 7 E CA -0.570 55.768 56.400 -0.102 0.000 0.765 7 E CB 1.740 31.388 29.700 -0.085 0.000 1.174 7 E HN 0.746 nan 8.360 nan 0.000 0.417 8 E N 4.718 124.875 120.200 -0.072 0.000 2.223 8 E HA 0.103 4.455 4.350 0.004 0.000 0.282 8 E C -0.485 176.092 176.600 -0.038 0.000 1.046 8 E CA -0.316 56.051 56.400 -0.054 0.000 0.857 8 E CB 0.613 30.304 29.700 -0.016 0.000 1.055 8 E HN 0.304 nan 8.360 nan 0.000 0.409 9 K N 3.043 123.418 120.400 -0.042 0.000 2.416 9 K HA 0.184 4.506 4.320 0.004 0.000 0.244 9 K C 0.870 177.474 176.600 0.006 0.000 1.044 9 K CA -0.801 55.474 56.287 -0.020 0.000 0.972 9 K CB 0.450 32.934 32.500 -0.027 0.000 1.286 9 K HN 0.283 nan 8.250 nan 0.000 0.500 10 K N 1.183 121.596 120.400 0.022 0.000 1.985 10 K HA -0.121 4.201 4.320 0.004 0.000 0.210 10 K C 0.156 176.785 176.600 0.048 0.000 1.047 10 K CA 1.909 58.216 56.287 0.033 0.000 0.932 10 K CB -0.018 32.502 32.500 0.034 0.000 0.716 10 K HN 0.462 nan 8.250 nan 0.000 0.439 11 D N 0.307 120.750 120.400 0.072 0.000 2.623 11 D HA 0.114 4.756 4.640 0.004 0.000 0.252 11 D C -0.434 175.945 176.300 0.132 0.000 1.294 11 D CA 0.038 54.101 54.000 0.105 0.000 0.824 11 D CB 0.726 41.601 40.800 0.125 0.000 1.070 11 D HN 0.227 nan 8.370 nan 0.000 0.487 12 S N -1.686 114.045 115.700 0.051 0.000 2.636 12 S HA 0.541 5.014 4.470 0.004 0.000 0.266 12 S C -1.238 173.296 174.600 -0.110 0.000 1.147 12 S CA -0.753 57.420 58.200 -0.045 0.000 0.815 12 S CB 2.220 65.326 63.200 -0.155 0.000 1.119 12 S HN -0.164 nan 8.310 nan 0.000 0.470 13 V N 1.215 121.013 119.914 -0.194 0.000 2.638 13 V HA 0.549 4.672 4.120 0.004 0.000 0.306 13 V C -0.893 175.011 176.094 -0.315 0.000 1.052 13 V CA -0.642 61.522 62.300 -0.226 0.000 0.885 13 V CB 1.607 33.294 31.823 -0.227 0.000 0.999 13 V HN 0.856 nan 8.190 nan 0.000 0.424 14 I N 4.548 124.940 120.570 -0.296 0.000 2.339 14 I HA 0.417 4.589 4.170 0.004 0.000 0.290 14 I C -0.472 175.438 176.117 -0.345 0.000 0.994 14 I CA -0.781 60.340 61.300 -0.299 0.000 1.191 14 I CB 1.838 39.712 38.000 -0.209 0.000 1.343 14 I HN 0.262 nan 8.210 nan 0.000 0.458 15 V N 6.894 126.571 119.914 -0.395 0.000 2.364 15 V HA 0.365 4.488 4.120 0.004 0.000 0.272 15 V C 0.368 176.320 176.094 -0.238 0.000 1.036 15 V CA -0.804 61.248 62.300 -0.413 0.000 0.880 15 V CB 0.894 32.389 31.823 -0.547 0.000 0.991 15 V HN 0.598 nan 8.190 nan 0.000 0.460 16 R N 3.902 124.338 120.500 -0.107 0.000 2.410 16 R HA 0.265 4.607 4.340 0.004 0.000 0.288 16 R C 0.700 176.999 176.300 -0.002 0.000 1.051 16 R CA -0.436 55.632 56.100 -0.054 0.000 1.021 16 R CB 0.159 30.443 30.300 -0.026 0.000 1.032 16 R HN 0.852 nan 8.270 nan 0.000 0.481 17 N N 1.034 119.715 118.700 -0.032 0.000 2.667 17 N HA -0.174 4.568 4.740 0.004 0.000 0.263 17 N C -1.147 174.367 175.510 0.006 0.000 1.038 17 N CA 0.341 53.382 53.050 -0.015 0.000 0.749 17 N CB -0.326 38.161 38.487 0.000 0.000 0.892 17 N HN 0.278 nan 8.380 nan 0.000 0.546 18 V N 1.496 121.379 119.914 -0.051 0.000 2.546 18 V HA 0.265 4.387 4.120 0.004 0.000 0.284 18 V C 0.855 176.945 176.094 -0.006 0.000 1.050 18 V CA -0.103 62.167 62.300 -0.050 0.000 0.981 18 V CB 1.569 33.215 31.823 -0.296 0.000 0.990 18 V HN 0.231 nan 8.190 nan 0.000 0.474 19 E N 3.175 123.409 120.200 0.056 0.000 2.221 19 E HA 0.409 4.761 4.350 0.004 0.000 0.268 19 E C -0.445 176.210 176.600 0.092 0.000 0.933 19 E CA -0.861 55.576 56.400 0.062 0.000 0.809 19 E CB 1.026 30.760 29.700 0.056 0.000 1.190 19 E HN 0.715 nan 8.360 nan 0.000 0.406 20 N N 1.308 120.046 118.700 0.064 0.000 2.696 20 N HA -0.243 4.499 4.740 0.004 0.000 0.256 20 N C -1.265 174.238 175.510 -0.012 0.000 1.031 20 N CA 1.033 54.098 53.050 0.026 0.000 0.730 20 N CB -1.071 37.448 38.487 0.052 0.000 0.894 20 N HN 0.464 nan 8.380 nan 0.000 0.544 21 F N 0.496 120.344 119.950 -0.170 0.000 3.051 21 F HA 0.238 4.767 4.527 0.004 0.000 0.363 21 F C -0.973 174.691 175.800 -0.227 0.000 1.257 21 F CA -0.626 57.228 58.000 -0.242 0.000 1.126 21 F CB 1.047 39.913 39.000 -0.224 0.000 1.476 21 F HN -0.179 nan 8.300 nan 0.000 0.576 22 E N 6.622 126.692 120.200 -0.216 0.000 2.224 22 E HA 0.297 4.649 4.350 0.004 0.000 0.265 22 E C 0.622 177.008 176.600 -0.357 0.000 0.878 22 E CA -0.504 55.807 56.400 -0.148 0.000 0.759 22 E CB 2.404 32.028 29.700 -0.125 0.000 1.164 22 E HN 0.711 nan 8.360 nan 0.000 0.414 23 L N 1.507 122.604 121.223 -0.210 0.000 2.012 23 L HA -0.217 4.125 4.340 0.004 0.000 0.210 23 L C 2.316 178.895 176.870 -0.484 0.000 1.073 23 L CA 1.190 55.815 54.840 -0.359 0.000 0.748 23 L CB -0.477 41.620 42.059 0.065 0.000 0.891 23 L HN 0.380 nan 8.230 nan 0.000 0.431 24 K N 0.590 120.891 120.400 -0.164 0.000 2.032 24 K HA -0.202 4.120 4.320 0.004 0.000 0.209 24 K C 1.669 178.122 176.600 -0.245 0.000 1.048 24 K CA 1.912 58.165 56.287 -0.057 0.000 0.927 24 K CB -0.356 32.202 32.500 0.097 0.000 0.712 24 K HN 0.277 nan 8.250 nan 0.000 0.441 25 D N 0.540 120.738 120.400 -0.337 0.000 2.104 25 D HA -0.130 4.512 4.640 0.004 0.000 0.194 25 D C 2.082 177.942 176.300 -0.735 0.000 0.994 25 D CA 1.108 54.769 54.000 -0.565 0.000 0.830 25 D CB -0.192 40.374 40.800 -0.389 0.000 0.959 25 D HN 0.267 nan 8.370 nan 0.000 0.452 26 I N -0.286 119.794 120.570 -0.817 0.000 2.163 26 I HA -0.225 3.947 4.170 0.004 0.000 0.240 26 I C 1.741 177.315 176.117 -0.905 0.000 1.081 26 I CA 0.882 61.579 61.300 -1.005 0.000 1.353 26 I CB -0.175 36.944 38.000 -1.467 0.000 1.054 26 I HN -0.096 nan 8.210 nan 0.000 0.407 27 F N 0.271 119.839 119.950 -0.638 0.000 2.615 27 F HA -0.033 4.496 4.527 0.004 0.000 0.297 27 F C 1.344 176.977 175.800 -0.278 0.000 1.124 27 F CA 0.564 58.250 58.000 -0.524 0.000 1.451 27 F CB -0.401 38.174 39.000 -0.709 0.000 1.103 27 F HN 0.066 nan 8.300 nan 0.000 0.569 28 D N -1.359 118.966 120.400 -0.124 0.000 2.431 28 D HA 0.080 4.722 4.640 0.004 0.000 0.213 28 D C 1.673 177.954 176.300 -0.032 0.000 1.130 28 D CA 0.288 54.298 54.000 0.017 0.000 0.834 28 D CB -0.385 40.513 40.800 0.162 0.000 0.985 28 D HN 0.325 nan 8.370 nan 0.000 0.504 29 C N -1.176 117.938 119.300 -0.312 0.000 2.576 29 C HA 0.588 5.050 4.460 0.004 0.000 0.267 29 C C 1.838 176.846 174.990 0.029 0.000 1.364 29 C CA 0.258 59.106 59.018 -0.282 0.000 1.723 29 C CB -0.821 26.561 27.740 -0.596 0.000 1.778 29 C HN 0.376 nan 8.230 nan 0.000 0.572 30 G N 1.181 109.947 108.800 -0.057 0.000 2.213 30 G HA2 -0.317 3.645 3.960 0.004 0.000 0.226 30 G HA3 -0.317 3.645 3.960 0.004 0.000 0.226 30 G C 0.933 175.544 174.900 -0.482 0.000 0.992 30 G CA 0.539 45.557 45.100 -0.136 0.000 0.632 30 G HN 0.765 nan 8.290 nan 0.000 0.511 31 Q N 0.151 119.553 119.800 -0.664 0.000 2.311 31 Q HA 0.212 4.554 4.340 0.004 0.000 0.203 31 Q C 1.430 176.879 176.000 -0.917 0.000 0.954 31 Q CA 1.193 56.306 55.803 -1.149 0.000 0.885 31 Q CB -0.100 27.824 28.738 -1.358 0.000 0.963 31 Q HN 1.185 nan 8.270 nan 0.000 0.471 32 C N -2.418 116.440 119.300 -0.738 0.000 2.889 32 C HA 0.743 5.205 4.460 0.004 0.000 0.307 32 C C 0.061 174.664 174.990 -0.645 0.000 1.251 32 C CA -1.015 57.675 59.018 -0.546 0.000 1.593 32 C CB 0.752 28.469 27.740 -0.039 0.000 2.104 32 C HN 0.303 nan 8.230 nan 0.000 0.476 33 F N -0.848 119.147 119.950 0.076 0.000 2.784 33 F HA 0.367 4.896 4.527 0.003 0.000 0.323 33 F C 1.984 177.838 175.800 0.090 0.000 1.085 33 F CA -0.292 57.738 58.000 0.049 0.000 1.196 33 F CB 0.050 39.012 39.000 -0.062 0.000 1.053 33 F HN 0.511 nan 8.300 nan 0.000 0.578 34 R N -0.823 119.818 120.500 0.236 0.000 2.633 34 R HA 0.146 4.488 4.340 0.004 0.000 0.348 34 R C -1.197 175.028 176.300 -0.125 0.000 1.100 34 R CA -0.123 56.020 56.100 0.072 0.000 1.068 34 R CB -0.061 30.230 30.300 -0.015 0.000 1.351 34 R HN 0.093 nan 8.270 nan 0.000 0.575 35 W N 0.625 121.972 121.300 0.078 0.000 2.529 35 W HA 0.302 4.964 4.660 0.004 0.000 0.321 35 W C 0.357 176.961 176.519 0.143 0.000 1.047 35 W CA -0.459 56.887 57.345 0.002 0.000 1.216 35 W CB 1.042 30.368 29.460 -0.224 0.000 1.357 35 W HN -0.001 nan 8.180 nan 0.000 0.489 36 H N 3.669 122.864 119.070 0.208 0.000 2.589 36 H HA 0.381 4.939 4.556 0.004 0.000 0.351 36 H C -0.494 174.795 175.328 -0.065 0.000 1.074 36 H CA -1.017 55.105 56.048 0.123 0.000 1.203 36 H CB 1.475 31.278 29.762 0.068 0.000 1.558 36 H HN 0.498 nan 8.280 nan 0.000 0.522 37 R N 3.541 123.829 120.500 -0.353 0.000 2.442 37 R HA 0.084 4.426 4.340 0.004 0.000 0.291 37 R C -0.381 175.836 176.300 -0.139 0.000 1.069 37 R CA -0.398 55.241 56.100 -0.768 0.000 1.022 37 R CB 0.504 30.346 30.300 -0.763 0.000 0.976 37 R HN 0.593 nan 8.270 nan 0.000 0.443 38 Q N 2.212 121.916 119.800 -0.160 0.000 2.199 38 Q HA 0.009 4.352 4.340 0.004 0.000 0.232 38 Q C 0.539 176.527 176.000 -0.021 0.000 0.969 38 Q CA -0.287 55.511 55.803 -0.009 0.000 0.925 38 Q CB 1.284 30.029 28.738 0.013 0.000 1.198 38 Q HN 0.660 nan 8.270 nan 0.000 0.494 39 E N 1.379 121.584 120.200 0.008 0.000 2.130 39 E HA -0.225 4.128 4.350 0.004 0.000 0.196 39 E C 0.933 177.538 176.600 0.008 0.000 0.998 39 E CA 1.956 58.361 56.400 0.009 0.000 0.806 39 E CB -0.021 29.685 29.700 0.009 0.000 0.738 39 E HN 0.645 nan 8.360 nan 0.000 0.459 40 N N -1.153 117.554 118.700 0.012 0.000 2.461 40 N HA 0.082 4.824 4.740 0.004 0.000 0.188 40 N C 1.110 176.646 175.510 0.043 0.000 1.134 40 N CA 0.885 53.951 53.050 0.026 0.000 0.878 40 N CB 0.428 38.933 38.487 0.029 0.000 0.972 40 N HN 0.241 nan 8.380 nan 0.000 0.456 41 G N -1.130 107.685 108.800 0.025 0.000 2.194 41 G HA2 -0.291 3.671 3.960 0.004 0.000 0.236 41 G HA3 -0.291 3.671 3.960 0.004 0.000 0.236 41 G C -0.178 174.797 174.900 0.125 0.000 0.987 41 G CA -0.072 45.064 45.100 0.059 0.000 0.635 41 G HN 0.460 nan 8.290 nan 0.000 0.520 42 N N -0.234 118.532 118.700 0.110 0.000 2.381 42 N HA 0.634 5.376 4.740 0.004 0.000 0.254 42 N C -0.667 174.943 175.510 0.167 0.000 1.264 42 N CA 0.161 53.343 53.050 0.221 0.000 0.942 42 N CB 0.291 38.892 38.487 0.189 0.000 1.190 42 N HN 0.221 nan 8.380 nan 0.000 0.495 43 Y N -0.251 120.164 120.300 0.192 0.000 2.425 43 Y HA 0.530 5.082 4.550 0.003 0.000 0.344 43 Y C -0.175 175.824 175.900 0.166 0.000 0.969 43 Y CA -0.572 57.621 58.100 0.155 0.000 1.052 43 Y CB 1.357 39.806 38.460 -0.018 0.000 1.215 43 Y HN 0.242 nan 8.280 nan 0.000 0.451 44 I N 2.655 123.337 120.570 0.187 0.000 2.404 44 I HA 0.722 4.894 4.170 0.004 0.000 0.293 44 I C 0.236 176.100 176.117 -0.420 0.000 0.992 44 I CA -0.466 60.780 61.300 -0.090 0.000 1.149 44 I CB 1.814 39.770 38.000 -0.073 0.000 1.315 44 I HN 0.759 nan 8.210 nan 0.000 0.446 45 G N 5.831 113.972 108.800 -1.098 0.000 2.642 45 G HA2 0.785 4.748 3.960 0.004 0.000 0.293 45 G HA3 0.785 4.748 3.960 0.004 0.000 0.293 45 G C -1.505 172.708 174.900 -1.145 0.000 1.341 45 G CA -0.458 43.597 45.100 -1.741 0.000 0.916 45 G HN 0.319 nan 8.290 nan 0.000 0.474 46 I N 0.880 120.978 120.570 -0.788 0.000 2.410 46 I HA 0.712 4.884 4.170 0.004 0.000 0.286 46 I C 0.247 176.227 176.117 -0.229 0.000 1.009 46 I CA -0.624 60.438 61.300 -0.397 0.000 1.111 46 I CB 1.740 39.634 38.000 -0.177 0.000 1.262 46 I HN 0.756 nan 8.210 nan 0.000 0.443 47 A N 4.200 126.972 122.820 -0.080 0.000 2.574 47 A HA 0.786 5.108 4.320 0.004 0.000 0.297 47 A C -0.559 177.122 177.584 0.162 0.000 1.062 47 A CA -0.622 51.411 52.037 -0.007 0.000 0.686 47 A CB 0.543 19.571 19.000 0.046 0.000 1.285 47 A HN 0.518 nan 8.150 nan 0.000 0.403 48 F N 0.707 120.695 119.950 0.064 0.000 3.004 48 F HA -0.220 4.309 4.527 0.003 0.000 0.264 48 F C 0.931 176.785 175.800 0.090 0.000 0.979 48 F CA 1.762 59.784 58.000 0.036 0.000 0.896 48 F CB -1.822 37.101 39.000 -0.130 0.000 0.813 48 F HN 0.896 nan 8.300 nan 0.000 0.804 49 E N -2.228 118.084 120.200 0.185 0.000 2.586 49 E HA -0.284 4.068 4.350 0.004 0.000 0.259 49 E C 0.174 176.858 176.600 0.139 0.000 1.107 49 E CA 0.958 57.449 56.400 0.152 0.000 0.754 49 E CB -0.586 29.205 29.700 0.152 0.000 1.335 49 E HN 0.420 nan 8.360 nan 0.000 0.411 50 K N -0.015 120.471 120.400 0.143 0.000 2.469 50 K HA 0.511 4.834 4.320 0.004 0.000 0.254 50 K C -0.553 175.978 176.600 -0.115 0.000 0.939 50 K CA -0.799 55.537 56.287 0.081 0.000 0.812 50 K CB 2.580 35.243 32.500 0.271 0.000 1.301 50 K HN -0.086 nan 8.250 nan 0.000 0.433 51 V N 2.516 122.270 119.914 -0.267 0.000 2.398 51 V HA 0.465 4.588 4.120 0.004 0.000 0.286 51 V C -0.165 175.521 176.094 -0.681 0.000 1.026 51 V CA -0.802 61.164 62.300 -0.557 0.000 0.868 51 V CB 1.497 32.909 31.823 -0.684 0.000 0.982 51 V HN 0.567 nan 8.190 nan 0.000 0.443 52 V N 1.946 121.415 119.914 -0.742 0.000 3.007 52 V HA 0.795 4.917 4.120 0.004 0.000 0.311 52 V C -0.824 175.000 176.094 -0.450 0.000 1.120 52 V CA -0.793 61.130 62.300 -0.628 0.000 0.980 52 V CB 2.044 33.480 31.823 -0.645 0.000 1.033 52 V HN 0.904 nan 8.190 nan 0.000 0.429 53 E N 1.845 121.922 120.200 -0.204 0.000 2.222 53 E HA 0.748 5.100 4.350 0.004 0.000 0.267 53 E C -1.807 174.967 176.600 0.291 0.000 0.884 53 E CA -0.745 55.710 56.400 0.091 0.000 0.764 53 E CB 2.382 32.182 29.700 0.168 0.000 1.169 53 E HN 0.745 nan 8.360 nan 0.000 0.413 54 V N 4.187 124.321 119.914 0.366 0.000 2.540 54 V HA 0.386 4.508 4.120 0.004 0.000 0.302 54 V C -0.580 175.699 176.094 0.308 0.000 1.035 54 V CA -0.695 61.783 62.300 0.297 0.000 0.873 54 V CB 1.586 33.616 31.823 0.346 0.000 0.992 54 V HN 0.739 nan 8.190 nan 0.000 0.428 55 Q N 3.204 123.118 119.800 0.189 0.000 2.347 55 Q HA 0.646 4.988 4.340 0.004 0.000 0.271 55 Q C -1.246 174.788 176.000 0.056 0.000 1.064 55 Q CA -0.939 54.974 55.803 0.183 0.000 0.800 55 Q CB 2.384 31.276 28.738 0.258 0.000 1.304 55 Q HN 0.650 nan 8.270 nan 0.000 0.438 56 K N 4.153 124.599 120.400 0.076 0.000 2.274 56 K HA 0.536 4.858 4.320 0.004 0.000 0.262 56 K C -1.560 175.048 176.600 0.012 0.000 0.961 56 K CA -0.278 56.013 56.287 0.007 0.000 0.833 56 K CB 1.025 33.555 32.500 0.050 0.000 1.102 56 K HN 0.625 nan 8.250 nan 0.000 0.436 57 I N 5.242 125.796 120.570 -0.027 0.000 2.493 57 I HA 0.375 4.547 4.170 0.004 0.000 0.279 57 I C 0.692 176.792 176.117 -0.029 0.000 1.045 57 I CA -0.512 60.781 61.300 -0.012 0.000 1.106 57 I CB 1.294 39.288 38.000 -0.010 0.000 1.216 57 I HN 0.953 nan 8.210 nan 0.000 0.459 58 G N 5.430 114.221 108.800 -0.016 0.000 2.591 58 G HA2 -0.294 3.669 3.960 0.004 0.000 0.298 58 G HA3 -0.294 3.669 3.960 0.004 0.000 0.298 58 G C 0.465 175.344 174.900 -0.035 0.000 1.195 58 G CA 0.352 45.440 45.100 -0.020 0.000 0.989 58 G HN 0.672 nan 8.290 nan 0.000 0.551 59 E N 1.611 121.785 120.200 -0.043 0.000 2.465 59 E HA 0.178 4.530 4.350 0.004 0.000 0.191 59 E C -0.354 176.188 176.600 -0.097 0.000 1.053 59 E CA 0.203 56.570 56.400 -0.056 0.000 0.869 59 E CB 0.151 29.829 29.700 -0.038 0.000 0.977 59 E HN 0.418 nan 8.360 nan 0.000 0.483 60 D N 0.467 120.800 120.400 -0.112 0.000 2.269 60 D HA 0.286 4.928 4.640 0.004 0.000 0.244 60 D C -0.552 175.612 176.300 -0.227 0.000 0.992 60 D CA -0.537 53.364 54.000 -0.164 0.000 0.894 60 D CB 2.714 43.436 40.800 -0.130 0.000 1.248 60 D HN -0.227 nan 8.370 nan 0.000 0.468 61 V N 1.507 121.223 119.914 -0.331 0.000 2.487 61 V HA 0.288 4.410 4.120 0.004 0.000 0.298 61 V C -0.060 175.818 176.094 -0.358 0.000 1.028 61 V CA -0.797 61.261 62.300 -0.404 0.000 0.860 61 V CB 2.010 33.387 31.823 -0.743 0.000 0.991 61 V HN 0.279 nan 8.190 nan 0.000 0.427 62 V N 6.426 126.153 119.914 -0.311 0.000 2.370 62 V HA 0.490 4.612 4.120 0.004 0.000 0.279 62 V C -0.112 175.708 176.094 -0.456 0.000 1.029 62 V CA -0.349 61.693 62.300 -0.430 0.000 0.870 62 V CB 1.605 33.109 31.823 -0.532 0.000 0.984 62 V HN 0.677 nan 8.190 nan 0.000 0.451 63 I N 5.710 126.025 120.570 -0.426 0.000 2.371 63 I HA 0.371 4.544 4.170 0.004 0.000 0.282 63 I C -0.686 175.255 176.117 -0.293 0.000 1.031 63 I CA -0.479 60.660 61.300 -0.268 0.000 1.180 63 I CB 0.654 38.572 38.000 -0.136 0.000 1.336 63 I HN 0.492 nan 8.210 nan 0.000 0.467 64 Y N 4.578 124.841 120.300 -0.062 0.000 2.326 64 Y HA 0.129 4.681 4.550 0.003 0.000 0.333 64 Y C 1.343 177.169 175.900 -0.123 0.000 1.240 64 Y CA -0.004 58.073 58.100 -0.039 0.000 1.365 64 Y CB 0.361 38.857 38.460 0.060 0.000 1.289 64 Y HN 0.661 nan 8.280 nan 0.000 0.548 65 N N 0.139 118.916 118.700 0.128 0.000 2.882 65 N HA -0.199 4.543 4.740 0.004 0.000 0.249 65 N C -1.318 174.165 175.510 -0.043 0.000 1.079 65 N CA 1.098 54.164 53.050 0.028 0.000 0.800 65 N CB -1.356 37.053 38.487 -0.130 0.000 1.124 65 N HN 0.670 nan 8.380 nan 0.000 0.557 66 I N -3.637 116.913 120.570 -0.034 0.000 3.074 66 I HA 0.695 4.868 4.170 0.004 0.000 0.310 66 I C -0.204 175.946 176.117 0.054 0.000 1.153 66 I CA -1.056 60.247 61.300 0.004 0.000 0.993 66 I CB 2.030 39.989 38.000 -0.067 0.000 1.237 66 I HN 0.107 nan 8.210 nan 0.000 0.443 67 N N 0.847 119.613 118.700 0.111 0.000 2.815 67 N HA 0.310 5.052 4.740 0.004 0.000 0.315 67 N C 0.296 175.895 175.510 0.148 0.000 1.320 67 N CA -0.724 52.384 53.050 0.098 0.000 0.846 67 N CB 0.683 39.224 38.487 0.090 0.000 1.344 67 N HN 0.827 nan 8.380 nan 0.000 0.593 68 E N -0.807 119.464 120.200 0.117 0.000 2.077 68 E HA -0.269 4.083 4.350 0.004 0.000 0.193 68 E C 1.144 177.878 176.600 0.223 0.000 0.989 68 E CA 0.998 57.492 56.400 0.157 0.000 0.800 68 E CB 0.045 29.805 29.700 0.100 0.000 0.746 68 E HN 0.662 nan 8.360 nan 0.000 0.452 69 E N 0.963 121.263 120.200 0.166 0.000 2.077 69 E HA -0.236 4.116 4.350 0.004 0.000 0.193 69 E C 1.667 178.369 176.600 0.170 0.000 0.989 69 E CA 1.369 57.858 56.400 0.148 0.000 0.800 69 E CB 0.009 29.773 29.700 0.105 0.000 0.746 69 E HN 0.407 nan 8.360 nan 0.000 0.452 70 E N -0.527 119.804 120.200 0.218 0.000 2.106 70 E HA -0.138 4.214 4.350 0.004 0.000 0.192 70 E C 1.948 178.769 176.600 0.368 0.000 0.984 70 E CA 0.834 57.400 56.400 0.276 0.000 0.806 70 E CB -0.313 29.619 29.700 0.388 0.000 0.750 70 E HN 0.231 nan 8.360 nan 0.000 0.458 71 F N 2.344 122.457 119.950 0.273 0.000 2.102 71 F HA -0.181 4.348 4.527 0.003 0.000 0.298 71 F C 1.857 177.765 175.800 0.181 0.000 1.105 71 F CA 1.557 59.716 58.000 0.265 0.000 1.239 71 F CB 0.094 39.179 39.000 0.142 0.000 0.991 71 F HN -0.211 nan 8.300 nan 0.000 0.474 72 K N -0.214 120.294 120.400 0.179 0.000 2.097 72 K HA -0.109 4.213 4.320 0.004 0.000 0.205 72 K C 1.524 178.124 176.600 -0.001 0.000 1.050 72 K CA 1.401 57.742 56.287 0.091 0.000 0.938 72 K CB -0.261 32.355 32.500 0.193 0.000 0.718 72 K HN 0.303 nan 8.250 nan 0.000 0.442 73 N N -0.121 118.567 118.700 -0.020 0.000 2.392 73 N HA -0.013 4.729 4.740 0.004 0.000 0.177 73 N C 1.389 176.764 175.510 -0.227 0.000 1.066 73 N CA 0.649 53.647 53.050 -0.088 0.000 0.895 73 N CB 0.830 39.282 38.487 -0.059 0.000 0.988 73 N HN -0.017 nan 8.380 nan 0.000 0.457 74 V N -1.659 118.056 119.914 -0.332 0.000 3.442 74 V HA 0.099 4.221 4.120 0.004 0.000 0.205 74 V C 1.185 176.838 176.094 -0.735 0.000 1.320 74 V CA -0.006 61.878 62.300 -0.694 0.000 1.306 74 V CB -0.347 30.833 31.823 -1.072 0.000 1.267 74 V HN 0.095 nan 8.190 nan 0.000 0.538 75 W N 1.885 123.125 121.300 -0.100 0.000 2.402 75 W HA -0.088 4.574 4.660 0.003 0.000 0.286 75 W C 2.794 179.260 176.519 -0.088 0.000 1.221 75 W CA 1.501 58.848 57.345 0.004 0.000 1.257 75 W CB -0.646 28.942 29.460 0.215 0.000 1.120 75 W HN 0.367 nan 8.180 nan 0.000 0.551 76 S N 0.091 115.508 115.700 -0.470 0.000 2.368 76 S HA -0.204 4.269 4.470 0.004 0.000 0.225 76 S C 1.616 176.086 174.600 -0.215 0.000 1.030 76 S CA 1.354 59.128 58.200 -0.709 0.000 0.999 76 S CB -0.515 62.043 63.200 -1.069 0.000 0.844 76 S HN 0.219 nan 8.310 nan 0.000 0.459 77 E N 0.308 120.467 120.200 -0.068 0.000 2.112 77 E HA -0.027 4.325 4.350 0.004 0.000 0.190 77 E C 1.755 178.367 176.600 0.020 0.000 0.979 77 E CA 0.737 57.169 56.400 0.053 0.000 0.814 77 E CB -0.458 29.270 29.700 0.046 0.000 0.762 77 E HN 0.747 nan 8.360 nan 0.000 0.460 78 Y N 0.455 120.647 120.300 -0.180 0.000 2.151 78 Y HA -0.237 4.316 4.550 0.005 0.000 0.284 78 Y C 1.514 177.260 175.900 -0.256 0.000 1.166 78 Y CA 1.547 59.507 58.100 -0.234 0.000 1.163 78 Y CB -0.262 37.991 38.460 -0.346 0.000 0.974 78 Y HN -0.087 nan 8.280 nan 0.000 0.511 79 F N 0.703 120.749 119.950 0.161 0.000 2.731 79 F HA 0.144 4.672 4.527 0.003 0.000 0.304 79 F C 0.793 176.582 175.800 -0.020 0.000 1.133 79 F CA 0.472 58.489 58.000 0.029 0.000 1.380 79 F CB -0.690 38.452 39.000 0.237 0.000 1.079 79 F HN -0.041 nan 8.300 nan 0.000 0.550 80 D N 0.518 120.991 120.400 0.122 0.000 2.701 80 D HA -0.235 4.408 4.640 0.004 0.000 0.235 80 D C 1.086 177.513 176.300 0.211 0.000 1.155 80 D CA 0.423 54.536 54.000 0.189 0.000 0.649 80 D CB -1.098 39.863 40.800 0.268 0.000 1.050 80 D HN 0.340 nan 8.370 nan 0.000 0.425 81 L N -0.802 120.473 121.223 0.087 0.000 2.456 81 L HA -0.122 4.220 4.340 0.004 0.000 0.224 81 L C 1.687 178.595 176.870 0.063 0.000 1.148 81 L CA 0.695 55.584 54.840 0.082 0.000 0.825 81 L CB -0.294 41.749 42.059 -0.027 0.000 0.937 81 L HN 0.312 nan 8.230 nan 0.000 0.450 82 Y N -1.027 119.447 120.300 0.288 0.000 2.523 82 Y HA 0.035 4.588 4.550 0.003 0.000 0.279 82 Y C 1.500 177.485 175.900 0.141 0.000 1.139 82 Y CA -0.496 57.726 58.100 0.203 0.000 1.296 82 Y CB 0.134 38.681 38.460 0.146 0.000 1.045 82 Y HN 0.030 nan 8.280 nan 0.000 0.538 83 R N 1.765 122.425 120.500 0.267 0.000 2.349 83 R HA 0.102 4.444 4.340 0.004 0.000 0.299 83 R C -1.081 175.291 176.300 0.120 0.000 1.027 83 R CA -0.494 55.682 56.100 0.127 0.000 0.958 83 R CB 0.303 30.627 30.300 0.039 0.000 1.047 83 R HN -0.109 nan 8.270 nan 0.000 0.468 84 D N 4.026 124.420 120.400 -0.011 0.000 2.422 84 D HA 0.000 4.642 4.640 0.004 0.000 0.227 84 D C -0.063 176.180 176.300 -0.096 0.000 1.190 84 D CA -0.006 53.997 54.000 0.005 0.000 0.905 84 D CB 0.191 40.976 40.800 -0.026 0.000 1.034 84 D HN 0.553 nan 8.370 nan 0.000 0.507 85 Y N 1.902 122.156 120.300 -0.077 0.000 2.571 85 Y HA 0.080 4.633 4.550 0.004 0.000 0.294 85 Y C 2.386 178.232 175.900 -0.089 0.000 1.141 85 Y CA 0.874 58.905 58.100 -0.116 0.000 1.308 85 Y CB 0.142 38.564 38.460 -0.063 0.000 1.002 85 Y HN 0.538 nan 8.280 nan 0.000 0.551 86 G N -0.187 108.646 108.800 0.055 0.000 2.408 86 G HA2 -0.204 3.759 3.960 0.004 0.000 0.217 86 G HA3 -0.204 3.759 3.960 0.004 0.000 0.217 86 G C 1.507 176.381 174.900 -0.043 0.000 1.150 86 G CA 0.788 45.895 45.100 0.012 0.000 0.776 86 G HN 0.393 nan 8.290 nan 0.000 0.542 87 E N 0.004 120.156 120.200 -0.080 0.000 2.106 87 E HA -0.016 4.336 4.350 0.004 0.000 0.192 87 E C 2.495 179.002 176.600 -0.154 0.000 0.984 87 E CA 0.378 56.715 56.400 -0.106 0.000 0.806 87 E CB -0.097 29.534 29.700 -0.114 0.000 0.750 87 E HN 0.461 nan 8.360 nan 0.000 0.458 88 I N 1.352 121.772 120.570 -0.251 0.000 2.179 88 I HA -0.294 3.878 4.170 0.004 0.000 0.242 88 I C 2.308 178.324 176.117 -0.170 0.000 1.088 88 I CA 1.316 62.420 61.300 -0.327 0.000 1.357 88 I CB -0.200 37.401 38.000 -0.665 0.000 1.051 88 I HN 0.023 nan 8.210 nan 0.000 0.409 89 K N 0.637 120.969 120.400 -0.113 0.000 2.097 89 K HA -0.213 4.109 4.320 0.004 0.000 0.205 89 K C 2.160 178.698 176.600 -0.102 0.000 1.050 89 K CA 1.118 57.333 56.287 -0.120 0.000 0.938 89 K CB -0.136 32.311 32.500 -0.089 0.000 0.718 89 K HN 0.228 nan 8.250 nan 0.000 0.442 90 K N 1.385 121.739 120.400 -0.077 0.000 2.026 90 K HA -0.197 4.125 4.320 0.004 0.000 0.208 90 K C 2.169 178.740 176.600 -0.049 0.000 1.048 90 K CA 1.350 57.603 56.287 -0.056 0.000 0.929 90 K CB 0.080 32.551 32.500 -0.048 0.000 0.713 90 K HN 0.010 nan 8.250 nan 0.000 0.439 91 E N 1.057 121.223 120.200 -0.055 0.000 2.031 91 E HA -0.180 4.172 4.350 0.004 0.000 0.193 91 E C 2.141 178.735 176.600 -0.009 0.000 0.994 91 E CA 1.233 57.613 56.400 -0.032 0.000 0.800 91 E CB -0.145 29.529 29.700 -0.042 0.000 0.752 91 E HN 0.374 nan 8.360 nan 0.000 0.447 92 L N 0.524 121.732 121.223 -0.026 0.000 2.083 92 L HA -0.135 4.208 4.340 0.004 0.000 0.209 92 L C 2.537 179.400 176.870 -0.011 0.000 1.083 92 L CA 0.998 55.834 54.840 -0.007 0.000 0.752 92 L CB -0.296 41.732 42.059 -0.052 0.000 0.899 92 L HN 0.001 nan 8.230 nan 0.000 0.433 93 S N -0.486 115.184 115.700 -0.049 0.000 2.507 93 S HA -0.079 4.393 4.470 0.004 0.000 0.235 93 S C 1.856 176.452 174.600 -0.005 0.000 0.988 93 S CA 0.655 58.830 58.200 -0.042 0.000 0.944 93 S CB -0.227 62.936 63.200 -0.061 0.000 0.762 93 S HN 0.369 nan 8.310 nan 0.000 0.526 94 R N 1.209 121.715 120.500 0.010 0.000 2.237 94 R HA 0.006 4.349 4.340 0.004 0.000 0.219 94 R C 0.265 176.592 176.300 0.045 0.000 1.080 94 R CA 0.676 56.788 56.100 0.021 0.000 0.995 94 R CB -0.099 30.214 30.300 0.021 0.000 0.875 94 R HN 0.211 nan 8.270 nan 0.000 0.462 95 D N 0.451 120.896 120.400 0.075 0.000 2.396 95 D HA 0.108 4.750 4.640 0.004 0.000 0.225 95 D C -1.899 174.453 176.300 0.087 0.000 1.121 95 D CA -2.644 51.430 54.000 0.122 0.000 0.853 95 D CB 1.677 42.619 40.800 0.236 0.000 1.043 95 D HN -0.183 nan 8.370 nan 0.000 0.500 96 P HA -0.096 nan 4.420 nan 0.000 0.217 96 P C 1.548 178.851 177.300 0.004 0.000 1.148 96 P CA 0.842 63.953 63.100 0.020 0.000 0.828 96 P CB 0.277 31.984 31.700 0.012 0.000 0.783 97 L N -1.892 119.346 121.223 0.025 0.000 2.275 97 L HA -0.089 4.253 4.340 0.004 0.000 0.215 97 L C 2.132 179.005 176.870 0.005 0.000 1.119 97 L CA 0.992 55.809 54.840 -0.037 0.000 0.790 97 L CB -0.595 41.364 42.059 -0.166 0.000 0.919 97 L HN 0.015 nan 8.230 nan 0.000 0.443 98 L N -0.773 120.500 121.223 0.082 0.000 2.477 98 L HA -0.040 4.302 4.340 0.004 0.000 0.220 98 L C 2.469 179.308 176.870 -0.052 0.000 1.106 98 L CA 0.236 55.107 54.840 0.051 0.000 0.851 98 L CB -0.247 41.860 42.059 0.080 0.000 0.994 98 L HN 0.196 nan 8.230 nan 0.000 0.462 99 K N 1.231 121.600 120.400 -0.052 0.000 2.059 99 K HA -0.245 4.077 4.320 0.004 0.000 0.212 99 K C 2.002 178.542 176.600 -0.100 0.000 1.050 99 K CA 1.705 57.946 56.287 -0.076 0.000 0.927 99 K CB 0.077 32.548 32.500 -0.048 0.000 0.714 99 K HN 0.192 nan 8.250 nan 0.000 0.447 100 K N -0.057 120.258 120.400 -0.141 0.000 2.103 100 K HA -0.094 4.228 4.320 0.004 0.000 0.207 100 K C 2.223 178.669 176.600 -0.256 0.000 1.048 100 K CA 1.662 57.830 56.287 -0.198 0.000 0.930 100 K CB -0.035 32.276 32.500 -0.315 0.000 0.716 100 K HN 0.098 nan 8.250 nan 0.000 0.444 101 S N 0.565 116.080 115.700 -0.308 0.000 2.371 101 S HA -0.077 4.396 4.470 0.004 0.000 0.224 101 S C 2.117 176.789 174.600 0.121 0.000 1.029 101 S CA 0.873 59.008 58.200 -0.108 0.000 0.978 101 S CB -0.082 63.109 63.200 -0.016 0.000 0.833 101 S HN 0.030 nan 8.310 nan 0.000 0.466 102 V N 2.696 122.546 119.914 -0.107 0.000 2.295 102 V HA -0.187 3.935 4.120 0.004 0.000 0.246 102 V C 2.056 178.096 176.094 -0.090 0.000 1.049 102 V CA 1.809 63.885 62.300 -0.372 0.000 1.024 102 V CB -0.720 30.811 31.823 -0.486 0.000 0.648 102 V HN 0.373 nan 8.190 nan 0.000 0.447 103 D N -0.558 119.835 120.400 -0.011 0.000 2.149 103 D HA -0.189 4.453 4.640 0.004 0.000 0.198 103 D C 1.866 178.264 176.300 0.163 0.000 0.990 103 D CA 1.304 55.338 54.000 0.056 0.000 0.839 103 D CB -0.284 40.549 40.800 0.055 0.000 0.948 103 D HN 0.480 nan 8.370 nan 0.000 0.460 104 F N 0.841 120.861 119.950 0.115 0.000 2.186 104 F HA 0.069 4.598 4.527 0.004 0.000 0.299 104 F C 1.792 177.751 175.800 0.266 0.000 1.090 104 F CA 1.281 59.398 58.000 0.195 0.000 1.307 104 F CB 0.208 39.413 39.000 0.342 0.000 1.019 104 F HN -0.075 nan 8.300 nan 0.000 0.489 105 G N -0.234 108.818 108.800 0.420 0.000 4.433 105 G HA2 0.146 4.109 3.960 0.004 0.000 0.304 105 G HA3 0.146 4.109 3.960 0.004 0.000 0.304 105 G C 0.798 175.893 174.900 0.325 0.000 1.254 105 G CA 0.312 45.674 45.100 0.438 0.000 0.999 105 G HN 0.397 nan 8.290 nan 0.000 0.576 106 E N -0.428 119.865 120.200 0.156 0.000 2.209 106 E HA -0.063 4.290 4.350 0.004 0.000 0.196 106 E C 1.985 178.626 176.600 0.068 0.000 0.993 106 E CA 1.556 58.019 56.400 0.105 0.000 0.819 106 E CB -0.357 29.364 29.700 0.035 0.000 0.745 106 E HN 0.191 nan 8.360 nan 0.000 0.477 107 G N 0.405 109.194 108.800 -0.018 0.000 3.233 107 G HA2 0.217 4.179 3.960 0.004 0.000 0.227 107 G HA3 0.217 4.179 3.960 0.004 0.000 0.227 107 G C 0.257 174.972 174.900 -0.308 0.000 1.175 107 G CA -0.469 44.546 45.100 -0.141 0.000 0.781 107 G HN 0.198 nan 8.290 nan 0.000 0.542 108 I N 0.937 121.369 120.570 -0.230 0.000 2.588 108 I HA 0.259 4.431 4.170 0.004 0.000 0.283 108 I C 0.340 176.137 176.117 -0.535 0.000 1.119 108 I CA 0.114 61.173 61.300 -0.401 0.000 1.419 108 I CB 0.778 38.565 38.000 -0.355 0.000 1.394 108 I HN 0.010 nan 8.210 nan 0.000 0.562 109 R N 6.026 126.139 120.500 -0.645 0.000 2.673 109 R HA 0.517 4.859 4.340 0.004 0.000 0.281 109 R C -1.251 174.846 176.300 -0.340 0.000 0.991 109 R CA -1.023 54.629 56.100 -0.745 0.000 0.896 109 R CB 2.293 32.098 30.300 -0.825 0.000 1.201 109 R HN 0.396 nan 8.270 nan 0.000 0.457 110 I N 4.618 125.201 120.570 0.022 0.000 2.322 110 I HA 0.163 4.335 4.170 0.004 0.000 0.292 110 I C 0.575 176.664 176.117 -0.048 0.000 1.060 110 I CA -0.311 61.006 61.300 0.028 0.000 1.309 110 I CB 0.208 38.328 38.000 0.200 0.000 1.415 110 I HN 0.454 nan 8.210 nan 0.000 0.492 111 L N 7.024 128.090 121.223 -0.262 0.000 2.483 111 L HA 0.182 4.524 4.340 0.004 0.000 0.275 111 L C 0.968 177.667 176.870 -0.285 0.000 1.220 111 L CA -0.176 54.393 54.840 -0.451 0.000 0.833 111 L CB 0.107 41.722 42.059 -0.740 0.000 1.102 111 L HN 0.453 nan 8.230 nan 0.000 0.490 112 R N 2.881 123.187 120.500 -0.324 0.000 2.369 112 R HA 0.242 4.585 4.340 0.004 0.000 0.310 112 R C -0.655 175.658 176.300 0.022 0.000 1.141 112 R CA -0.335 55.716 56.100 -0.081 0.000 1.116 112 R CB 0.632 30.930 30.300 -0.003 0.000 1.135 112 R HN 0.628 nan 8.270 nan 0.000 0.529 113 Q N 0.668 120.497 119.800 0.047 0.000 2.199 113 Q HA 0.120 4.463 4.340 0.004 0.000 0.232 113 Q C -0.555 175.546 176.000 0.169 0.000 0.969 113 Q CA -0.842 55.058 55.803 0.161 0.000 0.925 113 Q CB 1.058 29.830 28.738 0.057 0.000 1.198 113 Q HN 0.296 nan 8.270 nan 0.000 0.494 114 D N 0.401 120.782 120.400 -0.033 0.000 2.383 114 D HA 0.051 4.693 4.640 0.004 0.000 0.252 114 D C -1.869 174.444 176.300 0.021 0.000 1.166 114 D CA -1.516 52.470 54.000 -0.024 0.000 0.879 114 D CB 1.074 41.678 40.800 -0.326 0.000 1.164 114 D HN 0.117 nan 8.370 nan 0.000 0.462 115 P HA -0.151 nan 4.420 nan 0.000 0.215 115 P C 1.131 178.483 177.300 0.087 0.000 1.157 115 P CA 0.783 63.931 63.100 0.081 0.000 0.874 115 P CB -0.033 31.730 31.700 0.105 0.000 0.790 116 F N 0.869 120.809 119.950 -0.017 0.000 2.095 116 F HA -0.180 4.349 4.527 0.004 0.000 0.298 116 F C 2.285 178.038 175.800 -0.079 0.000 1.104 116 F CA 1.652 59.645 58.000 -0.012 0.000 1.232 116 F CB -0.835 38.207 39.000 0.070 0.000 0.987 116 F HN -0.068 nan 8.300 nan 0.000 0.475 117 E N -0.041 119.972 120.200 -0.312 0.000 2.077 117 E HA -0.206 4.146 4.350 0.004 0.000 0.193 117 E C 2.285 178.574 176.600 -0.518 0.000 0.989 117 E CA 1.466 57.352 56.400 -0.857 0.000 0.800 117 E CB -0.141 29.016 29.700 -0.905 0.000 0.746 117 E HN 0.331 nan 8.360 nan 0.000 0.452 118 I N 1.225 121.676 120.570 -0.199 0.000 2.252 118 I HA -0.218 3.955 4.170 0.004 0.000 0.245 118 I C 2.536 178.704 176.117 0.085 0.000 1.102 118 I CA 0.659 61.999 61.300 0.067 0.000 1.385 118 I CB -1.141 36.941 38.000 0.136 0.000 1.064 118 I HN 0.304 nan 8.210 nan 0.000 0.414 119 L N 1.111 122.284 121.223 -0.083 0.000 1.989 119 L HA -0.195 4.148 4.340 0.004 0.000 0.211 119 L C 2.364 179.122 176.870 -0.187 0.000 1.071 119 L CA 1.985 56.732 54.840 -0.154 0.000 0.749 119 L CB -0.818 41.070 42.059 -0.285 0.000 0.890 119 L HN 0.119 nan 8.230 nan 0.000 0.431 120 L N -1.214 119.826 121.223 -0.304 0.000 2.093 120 L HA -0.142 4.200 4.340 0.004 0.000 0.208 120 L C 2.479 179.216 176.870 -0.221 0.000 1.085 120 L CA 1.207 55.878 54.840 -0.282 0.000 0.755 120 L CB -0.811 41.066 42.059 -0.303 0.000 0.904 120 L HN 0.261 nan 8.230 nan 0.000 0.435 121 S N -0.038 115.524 115.700 -0.229 0.000 2.370 121 S HA -0.139 4.333 4.470 0.004 0.000 0.226 121 S C 1.709 176.061 174.600 -0.414 0.000 1.033 121 S CA 1.524 59.531 58.200 -0.321 0.000 1.011 121 S CB -0.319 62.749 63.200 -0.219 0.000 0.852 121 S HN 0.267 nan 8.310 nan 0.000 0.457 122 F N 0.812 120.735 119.950 -0.045 0.000 2.615 122 F HA 0.275 4.804 4.527 0.004 0.000 0.297 122 F C 1.815 177.590 175.800 -0.041 0.000 1.124 122 F CA 0.029 58.035 58.000 0.010 0.000 1.451 122 F CB -0.350 38.700 39.000 0.083 0.000 1.103 122 F HN 0.141 nan 8.300 nan 0.000 0.569 123 I N -0.246 120.330 120.570 0.010 0.000 2.315 123 I HA -0.280 3.892 4.170 0.004 0.000 0.248 123 I C 2.170 178.248 176.117 -0.064 0.000 1.117 123 I CA 1.325 62.616 61.300 -0.015 0.000 1.404 123 I CB -0.276 37.683 38.000 -0.067 0.000 1.071 123 I HN 0.072 nan 8.210 nan 0.000 0.419 124 I N 0.446 120.914 120.570 -0.169 0.000 2.493 124 I HA -0.265 3.907 4.170 0.004 0.000 0.254 124 I C 2.636 178.622 176.117 -0.219 0.000 1.160 124 I CA 1.448 62.607 61.300 -0.234 0.000 1.445 124 I CB -0.285 37.535 38.000 -0.301 0.000 1.086 124 I HN 0.301 nan 8.210 nan 0.000 0.433 125 S N 1.297 116.869 115.700 -0.214 0.000 2.447 125 S HA 0.060 4.532 4.470 0.004 0.000 0.233 125 S C 1.345 175.972 174.600 0.044 0.000 1.006 125 S CA 0.192 58.317 58.200 -0.125 0.000 0.957 125 S CB -0.490 62.657 63.200 -0.088 0.000 0.773 125 S HN 0.279 nan 8.310 nan 0.000 0.507 126 A N 2.409 125.276 122.820 0.078 0.000 2.561 126 A HA 0.191 4.513 4.320 0.004 0.000 0.251 126 A C 0.848 178.544 177.584 0.187 0.000 1.062 126 A CA 0.304 52.435 52.037 0.156 0.000 0.761 126 A CB -1.069 18.049 19.000 0.198 0.000 0.986 126 A HN 0.719 nan 8.150 nan 0.000 0.510 127 N N 0.812 119.622 118.700 0.182 0.000 2.714 127 N HA -0.207 4.535 4.740 0.004 0.000 0.252 127 N C -0.464 175.141 175.510 0.159 0.000 1.014 127 N CA 0.743 53.897 53.050 0.175 0.000 0.735 127 N CB -0.611 38.006 38.487 0.215 0.000 0.924 127 N HN 0.814 nan 8.380 nan 0.000 0.540 128 N N 0.199 118.973 118.700 0.123 0.000 2.455 128 N HA 0.432 5.174 4.740 0.004 0.000 0.278 128 N C -1.245 174.330 175.510 0.108 0.000 1.291 128 N CA -0.348 52.752 53.050 0.082 0.000 0.780 128 N CB 1.450 39.939 38.487 0.003 0.000 1.520 128 N HN 0.130 nan 8.380 nan 0.000 0.486 129 R N 1.401 121.956 120.500 0.093 0.000 2.474 129 R HA 0.468 4.810 4.340 0.004 0.000 0.295 129 R C 1.400 177.770 176.300 0.116 0.000 0.980 129 R CA -0.624 55.557 56.100 0.135 0.000 0.934 129 R CB 1.520 31.894 30.300 0.123 0.000 1.101 129 R HN 0.606 nan 8.270 nan 0.000 0.469 130 I N 3.099 123.784 120.570 0.192 0.000 2.185 130 I HA -0.261 3.912 4.170 0.004 0.000 0.246 130 I C -0.805 175.399 176.117 0.145 0.000 1.088 130 I CA 1.650 63.082 61.300 0.220 0.000 1.347 130 I CB -0.932 37.259 38.000 0.319 0.000 1.041 130 I HN 0.470 nan 8.210 nan 0.000 0.415 131 P HA -0.155 nan 4.420 nan 0.000 0.216 131 P C 1.864 179.196 177.300 0.052 0.000 1.150 131 P CA 1.599 64.756 63.100 0.095 0.000 0.837 131 P CB -0.013 31.740 31.700 0.088 0.000 0.786 132 M N -1.945 117.673 119.600 0.029 0.000 2.254 132 M HA -0.082 4.401 4.480 0.004 0.000 0.265 132 M C 2.013 178.270 176.300 -0.071 0.000 1.066 132 M CA 1.540 56.835 55.300 -0.008 0.000 1.123 132 M CB -0.670 31.928 32.600 -0.003 0.000 1.388 132 M HN -0.087 nan 8.290 nan 0.000 0.425 133 I N 0.280 120.771 120.570 -0.132 0.000 2.179 133 I HA -0.296 3.877 4.170 0.004 0.000 0.242 133 I C 2.312 178.248 176.117 -0.301 0.000 1.088 133 I CA 1.413 62.511 61.300 -0.336 0.000 1.357 133 I CB -0.387 37.230 38.000 -0.639 0.000 1.051 133 I HN 0.244 nan 8.210 nan 0.000 0.409 134 K N 0.907 121.234 120.400 -0.122 0.000 2.057 134 K HA -0.188 4.134 4.320 0.004 0.000 0.207 134 K C 2.134 178.747 176.600 0.022 0.000 1.049 134 K CA 1.379 57.679 56.287 0.022 0.000 0.931 134 K CB -0.130 32.460 32.500 0.151 0.000 0.714 134 K HN 0.276 nan 8.250 nan 0.000 0.440 135 K N 0.437 120.844 120.400 0.013 0.000 2.026 135 K HA -0.171 4.151 4.320 0.004 0.000 0.208 135 K C 2.428 179.029 176.600 0.003 0.000 1.048 135 K CA 1.423 57.722 56.287 0.019 0.000 0.929 135 K CB -0.438 32.071 32.500 0.015 0.000 0.713 135 K HN 0.224 nan 8.250 nan 0.000 0.439 136 C N 1.229 120.511 119.300 -0.031 0.000 2.429 136 C HA -0.086 4.376 4.460 0.004 0.000 0.277 136 C C 2.507 177.502 174.990 0.009 0.000 1.262 136 C CA 0.549 59.552 59.018 -0.024 0.000 1.733 136 C CB -0.829 26.866 27.740 -0.074 0.000 2.010 136 C HN 0.371 nan 8.230 nan 0.000 0.483 137 I N 1.178 121.741 120.570 -0.011 0.000 2.226 137 I HA -0.165 4.007 4.170 0.004 0.000 0.245 137 I C 2.377 178.576 176.117 0.136 0.000 1.100 137 I CA 2.046 63.395 61.300 0.082 0.000 1.374 137 I CB -0.618 37.397 38.000 0.026 0.000 1.057 137 I HN 0.450 nan 8.210 nan 0.000 0.413 138 N N 1.014 119.771 118.700 0.095 0.000 2.188 138 N HA -0.170 4.572 4.740 0.004 0.000 0.184 138 N C 1.584 177.124 175.510 0.050 0.000 1.018 138 N CA 1.306 54.414 53.050 0.097 0.000 0.858 138 N CB -0.074 38.465 38.487 0.087 0.000 0.989 138 N HN 0.194 nan 8.380 nan 0.000 0.426 139 N N 0.384 119.102 118.700 0.031 0.000 2.142 139 N HA -0.056 4.687 4.740 0.004 0.000 0.186 139 N C 1.703 177.225 175.510 0.021 0.000 1.023 139 N CA 0.806 53.857 53.050 0.001 0.000 0.852 139 N CB -0.256 38.236 38.487 0.009 0.000 0.998 139 N HN 0.369 nan 8.380 nan 0.000 0.424 140 I N 0.688 121.298 120.570 0.068 0.000 2.208 140 I HA -0.243 3.929 4.170 0.004 0.000 0.245 140 I C 1.977 178.090 176.117 -0.007 0.000 1.097 140 I CA 0.910 62.260 61.300 0.082 0.000 1.363 140 I CB -0.183 37.822 38.000 0.010 0.000 1.051 140 I HN 0.046 nan 8.210 nan 0.000 0.413 141 S N 0.174 115.864 115.700 -0.016 0.000 2.368 141 S HA -0.184 4.288 4.470 0.004 0.000 0.224 141 S C 1.859 176.458 174.600 -0.000 0.000 1.029 141 S CA 1.225 59.431 58.200 0.010 0.000 0.988 141 S CB -0.256 63.038 63.200 0.156 0.000 0.838 141 S HN 0.455 nan 8.310 nan 0.000 0.462 142 E N 0.929 121.048 120.200 -0.135 0.000 2.110 142 E HA -0.143 4.210 4.350 0.004 0.000 0.193 142 E C 2.087 178.441 176.600 -0.411 0.000 0.988 142 E CA 0.823 56.891 56.400 -0.552 0.000 0.804 142 E CB -0.063 29.354 29.700 -0.473 0.000 0.745 142 E HN 0.375 nan 8.360 nan 0.000 0.458 143 K N -0.084 120.213 120.400 -0.171 0.000 2.097 143 K HA -0.069 4.253 4.320 0.004 0.000 0.205 143 K C 1.187 177.752 176.600 -0.057 0.000 1.050 143 K CA 1.356 57.567 56.287 -0.128 0.000 0.938 143 K CB 0.167 32.610 32.500 -0.095 0.000 0.718 143 K HN 0.080 nan 8.250 nan 0.000 0.442 144 A N -0.114 122.742 122.820 0.061 0.000 2.674 144 A HA 0.323 4.645 4.320 0.004 0.000 0.274 144 A C 0.215 177.858 177.584 0.099 0.000 1.065 144 A CA -0.117 51.983 52.037 0.106 0.000 0.978 144 A CB 0.740 19.910 19.000 0.283 0.000 1.242 144 A HN 0.294 nan 8.150 nan 0.000 0.583 145 G N -0.057 108.816 108.800 0.122 0.000 2.477 145 G HA2 0.451 4.413 3.960 0.004 0.000 0.304 145 G HA3 0.451 4.413 3.960 0.004 0.000 0.304 145 G C -0.200 174.844 174.900 0.239 0.000 1.175 145 G CA -0.565 44.634 45.100 0.166 0.000 0.907 145 G HN 0.344 nan 8.290 nan 0.000 0.509 146 K N 0.297 120.791 120.400 0.157 0.000 2.326 146 K HA 0.158 4.481 4.320 0.004 0.000 0.275 146 K C 0.020 176.627 176.600 0.011 0.000 1.018 146 K CA -0.149 56.198 56.287 0.100 0.000 0.962 146 K CB 0.384 32.929 32.500 0.076 0.000 0.953 146 K HN 0.314 nan 8.250 nan 0.000 0.475 147 K N 3.997 124.349 120.400 -0.080 0.000 2.322 147 K HA 0.237 4.560 4.320 0.004 0.000 0.283 147 K C -0.608 175.893 176.600 -0.165 0.000 1.042 147 K CA -0.114 55.987 56.287 -0.310 0.000 0.958 147 K CB 0.594 32.948 32.500 -0.243 0.000 0.984 147 K HN 0.399 nan 8.250 nan 0.000 0.473 148 L N 2.037 123.155 121.223 -0.174 0.000 2.381 148 L HA 0.428 4.770 4.340 0.004 0.000 0.268 148 L C -0.376 176.519 176.870 0.041 0.000 0.997 148 L CA -0.811 54.014 54.840 -0.026 0.000 0.818 148 L CB 1.957 44.024 42.059 0.013 0.000 1.310 148 L HN 0.655 nan 8.230 nan 0.000 0.416 149 E N 2.156 122.404 120.200 0.080 0.000 2.183 149 E HA 0.436 4.788 4.350 0.004 0.000 0.271 149 E C -2.060 174.682 176.600 0.236 0.000 0.919 149 E CA -0.584 55.892 56.400 0.126 0.000 0.781 149 E CB 2.004 31.733 29.700 0.049 0.000 1.140 149 E HN 0.495 nan 8.360 nan 0.000 0.402 150 Y N 3.777 124.161 120.300 0.139 0.000 2.358 150 Y HA 0.198 4.750 4.550 0.003 0.000 0.324 150 Y C -0.893 175.073 175.900 0.111 0.000 1.123 150 Y CA -0.951 57.203 58.100 0.091 0.000 1.067 150 Y CB 1.071 39.527 38.460 -0.007 0.000 1.230 150 Y HN 0.711 nan 8.280 nan 0.000 0.429 151 K N 4.778 124.849 120.400 -0.548 0.000 3.156 151 K HA -0.246 4.077 4.320 0.004 0.000 0.266 151 K C 0.925 177.408 176.600 -0.195 0.000 0.966 151 K CA 1.261 57.276 56.287 -0.453 0.000 0.719 151 K CB -1.545 30.555 32.500 -0.667 0.000 1.333 151 K HN 1.479 nan 8.250 nan 0.000 0.468 152 G N -0.525 108.206 108.800 -0.115 0.000 2.225 152 G HA2 -0.331 3.631 3.960 0.004 0.000 0.254 152 G HA3 -0.331 3.631 3.960 0.004 0.000 0.254 152 G C -0.032 174.827 174.900 -0.069 0.000 0.988 152 G CA 0.786 45.838 45.100 -0.079 0.000 0.625 152 G HN 0.356 nan 8.290 nan 0.000 0.527 153 K N -0.108 120.259 120.400 -0.054 0.000 2.203 153 K HA 0.719 5.041 4.320 0.004 0.000 0.251 153 K C -0.200 176.304 176.600 -0.160 0.000 0.944 153 K CA -0.929 55.267 56.287 -0.151 0.000 0.829 153 K CB 2.003 34.330 32.500 -0.289 0.000 1.125 153 K HN 0.157 nan 8.250 nan 0.000 0.430 154 I N 3.051 123.477 120.570 -0.240 0.000 2.331 154 I HA 0.242 4.415 4.170 0.004 0.000 0.292 154 I C -0.724 175.167 176.117 -0.377 0.000 0.998 154 I CA -0.590 60.577 61.300 -0.222 0.000 1.267 154 I CB 0.435 38.322 38.000 -0.189 0.000 1.386 154 I HN 0.439 nan 8.210 nan 0.000 0.476 155 Y N 4.989 125.169 120.300 -0.199 0.000 2.567 155 Y HA 0.491 5.042 4.550 0.003 0.000 0.333 155 Y C -0.782 174.908 175.900 -0.349 0.000 1.106 155 Y CA -0.606 57.420 58.100 -0.123 0.000 1.157 155 Y CB 1.492 39.912 38.460 -0.067 0.000 1.277 155 Y HN 0.304 nan 8.280 nan 0.000 0.490 156 Y N 0.566 120.964 120.300 0.163 0.000 2.331 156 Y HA 0.619 5.172 4.550 0.005 0.000 0.334 156 Y C 0.255 176.221 175.900 0.110 0.000 0.960 156 Y CA -1.238 56.925 58.100 0.104 0.000 1.130 156 Y CB 1.346 39.843 38.460 0.062 0.000 1.164 156 Y HN 0.709 nan 8.280 nan 0.000 0.458 157 A N 3.159 126.090 122.820 0.185 0.000 2.386 157 A HA 0.261 4.583 4.320 0.004 0.000 0.246 157 A C -0.652 177.064 177.584 0.221 0.000 1.089 157 A CA -0.258 51.883 52.037 0.174 0.000 0.790 157 A CB 0.137 19.220 19.000 0.138 0.000 1.042 157 A HN 0.672 nan 8.150 nan 0.000 0.497 158 F N 1.177 121.173 119.950 0.076 0.000 2.471 158 F HA 0.423 4.952 4.527 0.003 0.000 0.353 158 F C -1.871 173.997 175.800 0.114 0.000 1.113 158 F CA -1.703 56.340 58.000 0.072 0.000 1.262 158 F CB 0.447 39.462 39.000 0.026 0.000 1.146 158 F HN 0.287 nan 8.300 nan 0.000 0.578 159 P HA 0.121 nan 4.420 nan 0.000 0.269 159 P C -0.747 176.597 177.300 0.073 0.000 1.215 159 P CA -0.266 62.741 63.100 -0.155 0.000 0.780 159 P CB 0.376 31.910 31.700 -0.275 0.000 0.898 160 T N -1.748 112.873 114.554 0.112 0.000 2.766 160 T HA 0.090 4.442 4.350 0.004 0.000 0.295 160 T C 1.368 176.132 174.700 0.106 0.000 1.024 160 T CA -0.614 61.562 62.100 0.126 0.000 1.018 160 T CB 0.007 68.926 68.868 0.086 0.000 1.002 160 T HN 0.037 nan 8.240 nan 0.000 0.532 161 V N 1.133 120.998 119.914 -0.082 0.000 2.343 161 V HA -0.149 3.973 4.120 0.004 0.000 0.247 161 V C 2.519 178.672 176.094 0.098 0.000 1.051 161 V CA 2.087 64.279 62.300 -0.180 0.000 1.036 161 V CB -0.910 30.689 31.823 -0.373 0.000 0.654 161 V HN 0.853 nan 8.190 nan 0.000 0.451 162 D N -0.166 120.310 120.400 0.127 0.000 2.123 162 D HA -0.136 4.506 4.640 0.004 0.000 0.196 162 D C 2.289 178.674 176.300 0.142 0.000 0.992 162 D CA 1.025 55.138 54.000 0.188 0.000 0.833 162 D CB -0.220 40.684 40.800 0.173 0.000 0.954 162 D HN 0.257 nan 8.370 nan 0.000 0.455 163 K N 0.265 120.738 120.400 0.123 0.000 2.097 163 K HA 0.011 4.334 4.320 0.004 0.000 0.205 163 K C 2.303 179.009 176.600 0.177 0.000 1.050 163 K CA 0.229 56.595 56.287 0.131 0.000 0.938 163 K CB -0.496 32.073 32.500 0.115 0.000 0.718 163 K HN 0.250 nan 8.250 nan 0.000 0.442 164 L N 0.198 121.483 121.223 0.104 0.000 2.217 164 L HA -0.134 4.208 4.340 0.004 0.000 0.211 164 L C 2.493 179.444 176.870 0.135 0.000 1.107 164 L CA 0.783 55.593 54.840 -0.050 0.000 0.783 164 L CB -0.340 41.720 42.059 0.002 0.000 0.919 164 L HN 0.360 nan 8.230 nan 0.000 0.442 165 H N 0.332 119.427 119.070 0.043 0.000 2.521 165 H HA -0.121 4.437 4.556 0.004 0.000 0.286 165 H C 1.467 176.771 175.328 -0.040 0.000 1.034 165 H CA 0.937 56.948 56.048 -0.063 0.000 1.278 165 H CB 0.475 29.980 29.762 -0.429 0.000 1.386 165 H HN 0.492 nan 8.280 nan 0.000 0.567 166 E N -0.083 120.114 120.200 -0.005 0.000 2.427 166 E HA -0.032 4.320 4.350 0.004 0.000 0.196 166 E C -0.256 176.312 176.600 -0.053 0.000 1.028 166 E CA -0.250 56.107 56.400 -0.073 0.000 0.864 166 E CB 0.139 29.828 29.700 -0.018 0.000 0.813 166 E HN 0.201 nan 8.360 nan 0.000 0.514 167 F N 2.021 121.798 119.950 -0.288 0.000 2.529 167 F HA 0.018 4.547 4.527 0.003 0.000 0.365 167 F C 1.370 176.980 175.800 -0.317 0.000 1.102 167 F CA -0.298 57.435 58.000 -0.445 0.000 1.271 167 F CB 0.556 38.970 39.000 -0.976 0.000 1.120 167 F HN -0.188 nan 8.300 nan 0.000 0.579 168 T N -1.034 113.428 114.554 -0.153 0.000 2.912 168 T HA 0.241 4.594 4.350 0.004 0.000 0.280 168 T C 1.070 175.794 174.700 0.040 0.000 0.989 168 T CA -0.699 61.370 62.100 -0.052 0.000 0.995 168 T CB 1.278 70.094 68.868 -0.085 0.000 1.077 168 T HN 0.727 nan 8.240 nan 0.000 0.531 169 E N 0.268 120.539 120.200 0.119 0.000 2.118 169 E HA -0.222 4.130 4.350 0.004 0.000 0.195 169 E C 2.011 178.690 176.600 0.133 0.000 0.992 169 E CA 1.261 57.781 56.400 0.201 0.000 0.804 169 E CB -0.077 29.694 29.700 0.118 0.000 0.741 169 E HN 0.730 nan 8.360 nan 0.000 0.458 170 K N 0.331 120.750 120.400 0.032 0.000 2.097 170 K HA -0.188 4.134 4.320 0.004 0.000 0.206 170 K C 1.640 178.212 176.600 -0.047 0.000 1.049 170 K CA 1.786 58.067 56.287 -0.009 0.000 0.933 170 K CB 0.026 32.500 32.500 -0.043 0.000 0.717 170 K HN 0.122 nan 8.250 nan 0.000 0.442 171 D N 0.056 120.372 120.400 -0.139 0.000 2.123 171 D HA -0.166 4.476 4.640 0.004 0.000 0.196 171 D C 1.776 178.010 176.300 -0.111 0.000 0.992 171 D CA 1.170 54.999 54.000 -0.285 0.000 0.833 171 D CB -0.213 40.196 40.800 -0.652 0.000 0.954 171 D HN 0.197 nan 8.370 nan 0.000 0.455 172 F N 1.610 121.644 119.950 0.141 0.000 2.186 172 F HA -0.048 4.481 4.527 0.004 0.000 0.299 172 F C 2.414 178.225 175.800 0.019 0.000 1.090 172 F CA 0.739 58.814 58.000 0.125 0.000 1.307 172 F CB -0.478 38.566 39.000 0.074 0.000 1.019 172 F HN -0.028 nan 8.300 nan 0.000 0.489 173 E N -0.011 120.289 120.200 0.167 0.000 2.150 173 E HA -0.194 4.158 4.350 0.004 0.000 0.193 173 E C 1.945 178.564 176.600 0.031 0.000 0.985 173 E CA 1.274 57.714 56.400 0.066 0.000 0.814 173 E CB -0.287 29.436 29.700 0.037 0.000 0.752 173 E HN 0.545 nan 8.360 nan 0.000 0.466 174 E N 0.048 120.254 120.200 0.011 0.000 2.150 174 E HA -0.125 4.227 4.350 0.004 0.000 0.193 174 E C 1.884 178.480 176.600 -0.006 0.000 0.985 174 E CA 0.799 57.186 56.400 -0.022 0.000 0.814 174 E CB -0.027 29.630 29.700 -0.071 0.000 0.752 174 E HN 0.264 nan 8.360 nan 0.000 0.466 175 C N 0.318 119.639 119.300 0.035 0.000 2.562 175 C HA 0.050 4.512 4.460 0.004 0.000 0.266 175 C C 1.015 176.028 174.990 0.037 0.000 1.382 175 C CA 0.221 59.271 59.018 0.052 0.000 1.742 175 C CB -0.761 27.062 27.740 0.138 0.000 1.812 175 C HN 0.440 nan 8.230 nan 0.000 0.559 176 T N 0.223 114.797 114.554 0.033 0.000 3.460 176 T HA -0.194 4.159 4.350 0.004 0.000 0.416 176 T C 0.425 175.104 174.700 -0.035 0.000 0.766 176 T CA 0.559 62.660 62.100 0.002 0.000 2.180 176 T CB -1.095 67.767 68.868 -0.009 0.000 1.712 176 T HN 0.676 nan 8.240 nan 0.000 0.723 177 A N 2.318 125.111 122.820 -0.045 0.000 2.308 177 A HA 0.639 4.961 4.320 0.004 0.000 0.217 177 A C 2.111 179.541 177.584 -0.258 0.000 1.216 177 A CA 0.982 52.929 52.037 -0.151 0.000 0.864 177 A CB -0.548 18.365 19.000 -0.144 0.000 0.902 177 A HN 2.413 nan 8.150 nan 0.000 0.499 178 G N 0.481 109.191 108.800 -0.150 0.000 2.596 178 G HA2 -0.405 3.557 3.960 0.004 0.000 0.295 178 G HA3 -0.405 3.557 3.960 0.004 0.000 0.295 178 G C 0.721 175.515 174.900 -0.177 0.000 1.240 178 G CA 0.932 45.954 45.100 -0.130 0.000 0.985 178 G HN 1.327 nan 8.290 nan 0.000 0.555 179 F N 1.077 120.974 119.950 -0.089 0.000 2.494 179 F HA 0.156 4.685 4.527 0.004 0.000 0.298 179 F C 2.473 178.071 175.800 -0.337 0.000 1.106 179 F CA 1.610 59.510 58.000 -0.168 0.000 1.452 179 F CB -0.393 38.529 39.000 -0.130 0.000 1.085 179 F HN 0.322 nan 8.300 nan 0.000 0.569 180 R N 0.917 120.877 120.500 -0.900 0.000 2.276 180 R HA 0.175 4.517 4.340 0.004 0.000 0.203 180 R C 2.428 178.476 176.300 -0.419 0.000 1.017 180 R CA 0.581 56.279 56.100 -0.671 0.000 1.010 180 R CB -0.537 29.416 30.300 -0.578 0.000 0.900 180 R HN 0.434 nan 8.270 nan 0.000 0.469 181 A N 3.048 125.686 122.820 -0.303 0.000 1.917 181 A HA -0.287 4.035 4.320 0.004 0.000 0.219 181 A C 2.064 179.572 177.584 -0.127 0.000 1.182 181 A CA 2.021 53.971 52.037 -0.144 0.000 0.633 181 A CB -0.406 18.611 19.000 0.028 0.000 0.819 181 A HN 0.438 nan 8.150 nan 0.000 0.448 182 K N -2.055 118.251 120.400 -0.156 0.000 2.148 182 K HA -0.166 4.156 4.320 0.004 0.000 0.204 182 K C 1.706 178.329 176.600 0.038 0.000 1.050 182 K CA 1.604 57.857 56.287 -0.056 0.000 0.942 182 K CB -0.518 31.938 32.500 -0.074 0.000 0.724 182 K HN 0.435 nan 8.250 nan 0.000 0.446 183 Y N 1.775 122.053 120.300 -0.035 0.000 2.220 183 Y HA -0.001 4.551 4.550 0.004 0.000 0.291 183 Y C 2.215 178.039 175.900 -0.125 0.000 1.129 183 Y CA 0.188 58.264 58.100 -0.040 0.000 1.161 183 Y CB -0.718 37.720 38.460 -0.036 0.000 0.997 183 Y HN -0.069 nan 8.280 nan 0.000 0.522 184 L N -0.094 121.027 121.223 -0.170 0.000 2.046 184 L HA -0.217 4.126 4.340 0.004 0.000 0.208 184 L C 2.541 179.214 176.870 -0.328 0.000 1.077 184 L CA 1.631 56.175 54.840 -0.493 0.000 0.747 184 L CB -0.504 40.809 42.059 -1.243 0.000 0.896 184 L HN 0.106 nan 8.230 nan 0.000 0.432 185 K N 0.006 120.324 120.400 -0.137 0.000 2.057 185 K HA -0.239 4.083 4.320 0.004 0.000 0.206 185 K C 1.955 178.674 176.600 0.198 0.000 1.050 185 K CA 1.680 58.101 56.287 0.224 0.000 0.935 185 K CB -0.137 32.545 32.500 0.305 0.000 0.715 185 K HN 0.272 nan 8.250 nan 0.000 0.439 186 D N -0.467 120.033 120.400 0.168 0.000 2.117 186 D HA -0.136 4.506 4.640 0.004 0.000 0.197 186 D C 1.356 177.793 176.300 0.228 0.000 0.987 186 D CA 1.343 55.460 54.000 0.194 0.000 0.829 186 D CB 0.194 41.112 40.800 0.196 0.000 0.961 186 D HN 0.203 nan 8.370 nan 0.000 0.460 187 T N 0.152 114.833 114.554 0.211 0.000 2.777 187 T HA -0.089 4.263 4.350 0.004 0.000 0.266 187 T C 2.131 177.004 174.700 0.289 0.000 1.040 187 T CA 0.790 63.050 62.100 0.267 0.000 1.141 187 T CB -0.171 68.741 68.868 0.074 0.000 0.868 187 T HN 0.002 nan 8.240 nan 0.000 0.444 188 V N 1.803 121.872 119.914 0.258 0.000 2.407 188 V HA -0.170 3.953 4.120 0.004 0.000 0.248 188 V C 2.338 178.658 176.094 0.376 0.000 1.055 188 V CA 1.935 64.454 62.300 0.365 0.000 1.049 188 V CB -0.585 31.470 31.823 0.387 0.000 0.662 188 V HN 0.496 nan 8.190 nan 0.000 0.455 189 D N 0.082 120.697 120.400 0.358 0.000 2.117 189 D HA -0.168 4.475 4.640 0.004 0.000 0.198 189 D C 2.354 178.824 176.300 0.283 0.000 0.982 189 D CA 1.285 55.500 54.000 0.359 0.000 0.828 189 D CB -0.080 40.905 40.800 0.309 0.000 0.967 189 D HN 0.344 nan 8.370 nan 0.000 0.464 190 R N -0.185 120.478 120.500 0.273 0.000 2.148 190 R HA -0.019 4.324 4.340 0.004 0.000 0.227 190 R C 2.023 178.463 176.300 0.233 0.000 1.103 190 R CA 0.560 56.795 56.100 0.226 0.000 0.983 190 R CB -0.014 30.424 30.300 0.231 0.000 0.874 190 R HN 0.314 nan 8.270 nan 0.000 0.451 191 I N -0.293 120.458 120.570 0.302 0.000 2.277 191 I HA -0.233 3.940 4.170 0.004 0.000 0.243 191 I C 2.171 178.350 176.117 0.104 0.000 1.094 191 I CA 1.201 62.640 61.300 0.232 0.000 1.393 191 I CB -0.939 37.211 38.000 0.249 0.000 1.078 191 I HN 0.105 nan 8.210 nan 0.000 0.417 192 Y N 3.108 123.397 120.300 -0.019 0.000 2.128 192 Y HA -0.288 4.264 4.550 0.003 0.000 0.284 192 Y C 2.233 178.051 175.900 -0.137 0.000 1.154 192 Y CA 2.340 60.344 58.100 -0.159 0.000 1.149 192 Y CB -0.539 37.675 38.460 -0.411 0.000 0.976 192 Y HN 0.442 nan 8.280 nan 0.000 0.505 193 N N -1.124 117.558 118.700 -0.031 0.000 2.461 193 N HA 0.107 4.849 4.740 0.004 0.000 0.188 193 N C 1.313 176.772 175.510 -0.084 0.000 1.134 193 N CA 0.590 53.588 53.050 -0.086 0.000 0.878 193 N CB 0.019 38.538 38.487 0.053 0.000 0.972 193 N HN 0.410 nan 8.380 nan 0.000 0.456 194 G N 1.389 110.148 108.800 -0.068 0.000 2.148 194 G HA2 -0.379 3.583 3.960 0.004 0.000 0.254 194 G HA3 -0.379 3.583 3.960 0.004 0.000 0.254 194 G C 0.478 175.362 174.900 -0.027 0.000 0.981 194 G CA 0.549 45.618 45.100 -0.051 0.000 0.670 194 G HN 0.582 nan 8.290 nan 0.000 0.528 195 E N -0.820 119.378 120.200 -0.003 0.000 2.077 195 E HA 0.053 4.405 4.350 0.004 0.000 0.193 195 E C 0.955 177.527 176.600 -0.046 0.000 0.989 195 E CA 0.731 57.118 56.400 -0.022 0.000 0.800 195 E CB -0.030 29.668 29.700 -0.004 0.000 0.746 195 E HN 0.592 nan 8.360 nan 0.000 0.452 196 L N 1.130 122.345 121.223 -0.013 0.000 2.386 196 L HA 0.339 4.681 4.340 0.004 0.000 0.271 196 L C -0.506 176.432 176.870 0.114 0.000 0.993 196 L CA -0.813 54.015 54.840 -0.020 0.000 0.819 196 L CB 1.841 43.751 42.059 -0.248 0.000 1.294 196 L HN -0.008 nan 8.230 nan 0.000 0.414 197 N N 3.403 122.179 118.700 0.126 0.000 2.476 197 N HA 0.305 5.048 4.740 0.004 0.000 0.257 197 N C 0.636 176.276 175.510 0.215 0.000 0.970 197 N CA -0.355 52.786 53.050 0.152 0.000 0.938 197 N CB 1.761 40.310 38.487 0.103 0.000 1.144 197 N HN 0.651 nan 8.380 nan 0.000 0.500 198 L N 2.258 123.605 121.223 0.206 0.000 2.083 198 L HA -0.136 4.206 4.340 0.004 0.000 0.209 198 L C 2.252 179.202 176.870 0.134 0.000 1.083 198 L CA 1.222 56.175 54.840 0.189 0.000 0.752 198 L CB -0.143 42.024 42.059 0.179 0.000 0.899 198 L HN 0.655 nan 8.230 nan 0.000 0.433 199 E N -0.336 119.937 120.200 0.122 0.000 2.110 199 E HA -0.281 4.071 4.350 0.004 0.000 0.193 199 E C 2.197 178.856 176.600 0.099 0.000 0.988 199 E CA 1.268 57.724 56.400 0.093 0.000 0.804 199 E CB -0.128 29.622 29.700 0.084 0.000 0.745 199 E HN 0.465 nan 8.360 nan 0.000 0.458 200 Y N 0.987 121.303 120.300 0.026 0.000 2.200 200 Y HA -0.124 4.428 4.550 0.004 0.000 0.290 200 Y C 1.923 177.833 175.900 0.017 0.000 1.137 200 Y CA 1.579 59.688 58.100 0.015 0.000 1.163 200 Y CB -0.167 38.298 38.460 0.009 0.000 0.988 200 Y HN 0.015 nan 8.280 nan 0.000 0.518 201 I N 0.488 121.058 120.570 -0.001 0.000 2.286 201 I HA -0.310 3.862 4.170 0.004 0.000 0.248 201 I C 2.477 178.524 176.117 -0.117 0.000 1.115 201 I CA 1.781 63.035 61.300 -0.075 0.000 1.392 201 I CB -0.396 37.658 38.000 0.089 0.000 1.065 201 I HN 0.163 nan 8.210 nan 0.000 0.418 202 K N 0.939 121.303 120.400 -0.060 0.000 2.283 202 K HA -0.158 4.165 4.320 0.004 0.000 0.202 202 K C 2.114 178.649 176.600 -0.108 0.000 1.048 202 K CA 1.583 57.830 56.287 -0.065 0.000 0.948 202 K CB 0.010 32.498 32.500 -0.020 0.000 0.742 202 K HN 0.372 nan 8.250 nan 0.000 0.458 203 S N 0.061 115.667 115.700 -0.157 0.000 2.496 203 S HA 0.065 4.537 4.470 0.004 0.000 0.224 203 S C 0.827 175.309 174.600 -0.197 0.000 0.996 203 S CA -0.287 57.816 58.200 -0.161 0.000 0.927 203 S CB -0.299 62.806 63.200 -0.158 0.000 0.774 203 S HN 0.147 nan 8.310 nan 0.000 0.524 204 L N 2.980 124.051 121.223 -0.254 0.000 2.464 204 L HA 0.258 4.601 4.340 0.004 0.000 0.264 204 L C 0.661 177.455 176.870 -0.126 0.000 1.199 204 L CA -0.652 54.061 54.840 -0.212 0.000 0.818 204 L CB 0.035 41.957 42.059 -0.228 0.000 1.102 204 L HN 0.377 nan 8.230 nan 0.000 0.473 205 N N -0.234 118.410 118.700 -0.093 0.000 2.371 205 N HA -0.038 4.705 4.740 0.004 0.000 0.243 205 N C 0.214 175.687 175.510 -0.062 0.000 1.287 205 N CA -0.354 52.656 53.050 -0.068 0.000 0.911 205 N CB 0.366 38.824 38.487 -0.048 0.000 1.142 205 N HN 0.461 nan 8.380 nan 0.000 0.451 206 D N -0.167 120.197 120.400 -0.059 0.000 2.160 206 D HA -0.218 4.424 4.640 0.004 0.000 0.189 206 D C 1.180 177.465 176.300 -0.026 0.000 1.003 206 D CA 1.624 55.590 54.000 -0.057 0.000 0.846 206 D CB -0.305 40.457 40.800 -0.062 0.000 0.949 206 D HN 0.551 nan 8.370 nan 0.000 0.446 207 N N 0.440 119.125 118.700 -0.025 0.000 2.142 207 N HA -0.111 4.631 4.740 0.004 0.000 0.186 207 N C 1.657 177.189 175.510 0.037 0.000 1.023 207 N CA 0.755 53.805 53.050 -0.001 0.000 0.852 207 N CB -0.207 38.269 38.487 -0.018 0.000 0.998 207 N HN 0.421 nan 8.380 nan 0.000 0.424 208 E N 0.115 120.318 120.200 0.005 0.000 2.106 208 E HA -0.114 4.239 4.350 0.004 0.000 0.192 208 E C 2.056 178.656 176.600 0.000 0.000 0.984 208 E CA 0.557 56.958 56.400 0.002 0.000 0.806 208 E CB -0.117 29.569 29.700 -0.023 0.000 0.750 208 E HN 0.320 nan 8.360 nan 0.000 0.458 209 C N 0.569 119.861 119.300 -0.014 0.000 2.432 209 C HA -0.176 4.286 4.460 0.004 0.000 0.277 209 C C 2.664 177.668 174.990 0.024 0.000 1.249 209 C CA 1.512 60.518 59.018 -0.020 0.000 1.725 209 C CB -0.909 26.803 27.740 -0.046 0.000 2.028 209 C HN 0.520 nan 8.230 nan 0.000 0.477 210 H N 0.703 119.745 119.070 -0.046 0.000 2.319 210 H HA -0.096 4.463 4.556 0.004 0.000 0.299 210 H C 2.222 177.542 175.328 -0.012 0.000 1.092 210 H CA 2.388 58.416 56.048 -0.034 0.000 1.302 210 H CB -0.122 29.617 29.762 -0.038 0.000 1.373 210 H HN 0.474 nan 8.280 nan 0.000 0.497 211 E N 0.388 120.616 120.200 0.046 0.000 2.077 211 E HA -0.135 4.217 4.350 0.004 0.000 0.193 211 E C 2.181 178.751 176.600 -0.050 0.000 0.989 211 E CA 0.877 57.271 56.400 -0.009 0.000 0.800 211 E CB -0.041 29.679 29.700 0.033 0.000 0.746 211 E HN 0.615 nan 8.360 nan 0.000 0.452 212 E N 0.744 120.926 120.200 -0.030 0.000 2.072 212 E HA -0.081 4.271 4.350 0.004 0.000 0.191 212 E C 2.426 178.995 176.600 -0.052 0.000 0.985 212 E CA 0.363 56.740 56.400 -0.039 0.000 0.801 212 E CB -0.328 29.375 29.700 0.005 0.000 0.750 212 E HN 0.281 nan 8.360 nan 0.000 0.452 213 L N 0.758 121.982 121.223 0.001 0.000 2.083 213 L HA -0.167 4.175 4.340 0.004 0.000 0.209 213 L C 2.244 179.164 176.870 0.084 0.000 1.083 213 L CA 1.162 56.076 54.840 0.122 0.000 0.752 213 L CB -0.293 41.786 42.059 0.034 0.000 0.899 213 L HN 0.035 nan 8.230 nan 0.000 0.433 214 K N 0.037 120.385 120.400 -0.086 0.000 2.515 214 K HA -0.125 4.197 4.320 0.004 0.000 0.196 214 K C 1.798 178.363 176.600 -0.058 0.000 1.038 214 K CA 0.592 56.826 56.287 -0.089 0.000 0.967 214 K CB 0.030 32.438 32.500 -0.153 0.000 0.780 214 K HN 0.317 nan 8.250 nan 0.000 0.483 215 K N 0.084 120.422 120.400 -0.103 0.000 2.288 215 K HA -0.010 4.313 4.320 0.004 0.000 0.201 215 K C 0.171 176.675 176.600 -0.160 0.000 1.048 215 K CA 0.437 56.627 56.287 -0.163 0.000 0.956 215 K CB 0.049 32.398 32.500 -0.252 0.000 0.746 215 K HN -0.043 nan 8.250 nan 0.000 0.461 216 F N 1.292 121.220 119.950 -0.037 0.000 2.484 216 F HA 0.093 4.623 4.527 0.004 0.000 0.360 216 F C 0.816 176.570 175.800 -0.077 0.000 1.101 216 F CA -0.347 57.635 58.000 -0.030 0.000 1.251 216 F CB 0.366 39.355 39.000 -0.018 0.000 1.132 216 F HN -0.082 nan 8.300 nan 0.000 0.570 217 M N 2.966 122.649 119.600 0.139 0.000 2.217 217 M HA 0.325 4.808 4.480 0.004 0.000 0.352 217 M C 0.952 177.101 176.300 -0.252 0.000 1.376 217 M CA 1.094 56.353 55.300 -0.068 0.000 1.107 217 M CB -0.053 32.572 32.600 0.041 0.000 1.723 217 M HN 0.901 nan 8.290 nan 0.000 0.461 218 G N 3.214 111.670 108.800 -0.574 0.000 2.176 218 G HA2 -0.171 3.791 3.960 0.004 0.000 0.232 218 G HA3 -0.171 3.791 3.960 0.004 0.000 0.232 218 G C -0.433 174.368 174.900 -0.166 0.000 0.986 218 G CA -0.074 44.689 45.100 -0.562 0.000 0.643 218 G HN 0.643 nan 8.290 nan 0.000 0.522 219 V N 1.330 121.186 119.914 -0.096 0.000 2.357 219 V HA 0.770 4.892 4.120 0.004 0.000 0.284 219 V C 0.959 177.029 176.094 -0.041 0.000 1.018 219 V CA 0.235 62.520 62.300 -0.024 0.000 0.841 219 V CB 1.066 32.914 31.823 0.042 0.000 0.991 219 V HN 0.705 nan 8.190 nan 0.000 0.437 220 G N 4.970 113.755 108.800 -0.024 0.000 2.971 220 G HA2 0.535 4.498 3.960 0.004 0.000 0.235 220 G HA3 0.535 4.498 3.960 0.004 0.000 0.235 220 G C -2.125 172.765 174.900 -0.018 0.000 1.351 220 G CA -1.103 43.986 45.100 -0.018 0.000 1.039 220 G HN 0.486 nan 8.290 nan 0.000 0.563 221 P HA -0.118 nan 4.420 nan 0.000 0.215 221 P C 1.698 179.103 177.300 0.175 0.000 1.153 221 P CA 1.658 64.859 63.100 0.169 0.000 0.853 221 P CB 0.238 32.050 31.700 0.185 0.000 0.788 222 Q N 0.056 119.916 119.800 0.099 0.000 2.016 222 Q HA -0.103 4.240 4.340 0.004 0.000 0.200 222 Q C 1.872 177.888 176.000 0.027 0.000 0.978 222 Q CA 1.959 57.803 55.803 0.069 0.000 0.833 222 Q CB -1.486 27.306 28.738 0.089 0.000 0.895 222 Q HN -0.010 nan 8.270 nan 0.000 0.427 223 V N 1.301 121.243 119.914 0.046 0.000 2.407 223 V HA -0.219 3.903 4.120 0.004 0.000 0.248 223 V C 2.413 178.475 176.094 -0.054 0.000 1.055 223 V CA 1.717 64.042 62.300 0.041 0.000 1.049 223 V CB -1.340 30.534 31.823 0.085 0.000 0.662 223 V HN 0.559 nan 8.190 nan 0.000 0.455 224 A N -0.266 122.516 122.820 -0.064 0.000 1.902 224 A HA -0.251 4.071 4.320 0.004 0.000 0.217 224 A C 2.023 179.563 177.584 -0.074 0.000 1.181 224 A CA 2.022 53.985 52.037 -0.122 0.000 0.623 224 A CB -0.590 18.186 19.000 -0.373 0.000 0.818 224 A HN 0.511 nan 8.150 nan 0.000 0.443 225 D N -0.619 119.780 120.400 -0.001 0.000 2.144 225 D HA -0.106 4.537 4.640 0.004 0.000 0.200 225 D C 2.015 178.076 176.300 -0.399 0.000 0.978 225 D CA 1.183 55.126 54.000 -0.095 0.000 0.833 225 D CB -0.502 40.257 40.800 -0.069 0.000 0.961 225 D HN 0.434 nan 8.370 nan 0.000 0.470 226 C N 0.310 119.307 119.300 -0.505 0.000 2.432 226 C HA -0.062 4.400 4.460 0.004 0.000 0.277 226 C C 2.821 177.274 174.990 -0.896 0.000 1.249 226 C CA 0.051 58.475 59.018 -0.991 0.000 1.725 226 C CB -0.911 26.204 27.740 -1.042 0.000 2.028 226 C HN 0.344 nan 8.230 nan 0.000 0.477 227 I N 1.820 122.095 120.570 -0.491 0.000 2.142 227 I HA -0.290 3.882 4.170 0.004 0.000 0.240 227 I C 2.656 178.628 176.117 -0.242 0.000 1.078 227 I CA 2.177 63.315 61.300 -0.269 0.000 1.343 227 I CB -0.513 37.412 38.000 -0.125 0.000 1.046 227 I HN 0.453 nan 8.210 nan 0.000 0.405 228 M N -0.239 119.218 119.600 -0.238 0.000 2.296 228 M HA -0.118 4.364 4.480 0.004 0.000 0.265 228 M C 2.219 178.329 176.300 -0.318 0.000 1.064 228 M CA 1.648 56.821 55.300 -0.212 0.000 1.109 228 M CB -0.460 32.055 32.600 -0.142 0.000 1.396 228 M HN 0.218 nan 8.290 nan 0.000 0.430 229 L N 0.762 121.702 121.223 -0.473 0.000 2.023 229 L HA 0.059 4.402 4.340 0.004 0.000 0.205 229 L C 1.847 178.487 176.870 -0.382 0.000 1.073 229 L CA 1.898 56.402 54.840 -0.561 0.000 0.745 229 L CB -0.740 40.818 42.059 -0.835 0.000 0.900 229 L HN 0.216 nan 8.230 nan 0.000 0.435 230 F N -0.598 119.184 119.950 -0.281 0.000 2.456 230 F HA 0.065 4.594 4.527 0.004 0.000 0.298 230 F C 2.423 178.131 175.800 -0.154 0.000 1.104 230 F CA 0.737 58.599 58.000 -0.229 0.000 1.435 230 F CB -1.090 37.749 39.000 -0.268 0.000 1.078 230 F HN 0.393 nan 8.300 nan 0.000 0.546 231 S N -2.353 113.354 115.700 0.010 0.000 2.687 231 S HA 0.246 4.719 4.470 0.004 0.000 0.247 231 S C 1.023 175.607 174.600 -0.026 0.000 1.050 231 S CA -0.227 57.984 58.200 0.018 0.000 1.063 231 S CB -0.139 63.084 63.200 0.037 0.000 1.039 231 S HN 0.268 nan 8.310 nan 0.000 0.580 232 M N 0.369 119.906 119.600 -0.105 0.000 2.289 232 M HA 0.343 4.825 4.480 0.004 0.000 0.335 232 M C -0.458 175.704 176.300 -0.231 0.000 0.961 232 M CA -0.090 55.133 55.300 -0.129 0.000 1.018 232 M CB 0.506 33.036 32.600 -0.116 0.000 1.678 232 M HN 0.047 nan 8.290 nan 0.000 0.589 233 Q N 1.198 120.791 119.800 -0.345 0.000 2.453 233 Q HA -0.140 4.202 4.340 0.004 0.000 0.294 233 Q C -0.835 174.594 176.000 -0.951 0.000 1.295 233 Q CA 0.823 56.188 55.803 -0.731 0.000 0.853 233 Q CB -1.468 27.027 28.738 -0.405 0.000 1.193 233 Q HN 0.215 nan 8.270 nan 0.000 0.461 234 K N 0.759 120.765 120.400 -0.656 0.000 2.231 234 K HA 0.157 4.480 4.320 0.004 0.000 0.255 234 K C -0.022 176.319 176.600 -0.432 0.000 1.108 234 K CA -0.327 55.699 56.287 -0.435 0.000 0.997 234 K CB 0.024 32.375 32.500 -0.247 0.000 1.549 234 K HN 0.232 nan 8.250 nan 0.000 0.419 235 Y N 0.148 120.367 120.300 -0.135 0.000 2.680 235 Y HA -0.148 4.405 4.550 0.004 0.000 0.303 235 Y C 2.025 177.865 175.900 -0.100 0.000 1.166 235 Y CA 0.575 58.559 58.100 -0.193 0.000 1.344 235 Y CB -0.297 38.085 38.460 -0.130 0.000 1.002 235 Y HN 0.417 nan 8.280 nan 0.000 0.537 236 S N -0.815 114.907 115.700 0.035 0.000 2.593 236 S HA 0.370 4.842 4.470 0.004 0.000 0.217 236 S C 1.062 175.673 174.600 0.018 0.000 0.966 236 S CA -0.168 58.057 58.200 0.042 0.000 0.914 236 S CB -0.475 62.728 63.200 0.005 0.000 0.776 236 S HN 0.221 nan 8.310 nan 0.000 0.523 237 A N 1.328 124.125 122.820 -0.039 0.000 2.445 237 A HA 0.575 4.897 4.320 0.004 0.000 0.242 237 A C -0.527 177.099 177.584 0.070 0.000 1.075 237 A CA -0.128 51.873 52.037 -0.062 0.000 0.777 237 A CB -0.171 18.717 19.000 -0.186 0.000 1.013 237 A HN 0.623 nan 8.150 nan 0.000 0.493 238 F N 3.698 123.589 119.950 -0.098 0.000 2.872 238 F HA 0.344 4.874 4.527 0.004 0.000 0.365 238 F C -2.437 173.355 175.800 -0.014 0.000 1.296 238 F CA -2.336 55.650 58.000 -0.022 0.000 1.199 238 F CB 1.850 40.879 39.000 0.049 0.000 1.687 238 F HN 0.355 nan 8.300 nan 0.000 0.604 239 P HA 0.060 nan 4.420 nan 0.000 0.265 239 P C -0.544 176.644 177.300 -0.186 0.000 1.222 239 P CA 0.294 63.282 63.100 -0.187 0.000 0.767 239 P CB 1.465 33.016 31.700 -0.247 0.000 0.801 240 V N 5.048 124.944 119.914 -0.030 0.000 2.288 240 V HA 0.128 4.250 4.120 0.004 0.000 0.266 240 V C 0.884 177.038 176.094 0.101 0.000 1.048 240 V CA -0.245 62.080 62.300 0.041 0.000 0.842 240 V CB 0.513 32.418 31.823 0.137 0.000 1.064 240 V HN 0.619 nan 8.190 nan 0.000 0.472 241 D N 2.615 123.107 120.400 0.154 0.000 2.567 241 D HA 0.119 4.761 4.640 0.004 0.000 0.275 241 D C 1.364 177.752 176.300 0.147 0.000 1.195 241 D CA -0.128 53.987 54.000 0.192 0.000 1.087 241 D CB 1.235 42.231 40.800 0.327 0.000 1.165 241 D HN 0.196 nan 8.370 nan 0.000 0.609 242 T N -1.550 113.043 114.554 0.065 0.000 2.788 242 T HA -0.137 4.215 4.350 0.004 0.000 0.268 242 T C 1.555 176.149 174.700 -0.177 0.000 1.044 242 T CA 1.518 63.539 62.100 -0.131 0.000 1.139 242 T CB -0.493 68.178 68.868 -0.328 0.000 0.867 242 T HN 0.492 nan 8.240 nan 0.000 0.454 243 W N 0.360 121.727 121.300 0.111 0.000 2.409 243 W HA 0.076 4.739 4.660 0.004 0.000 0.299 243 W C 2.514 179.087 176.519 0.091 0.000 1.203 243 W CA 0.111 57.468 57.345 0.019 0.000 1.298 243 W CB -0.519 28.798 29.460 -0.238 0.000 1.127 243 W HN 0.008 nan 8.180 nan 0.000 0.528 244 V N 0.963 121.114 119.914 0.394 0.000 2.515 244 V HA -0.301 3.822 4.120 0.004 0.000 0.250 244 V C 2.293 178.534 176.094 0.245 0.000 1.058 244 V CA 2.047 64.522 62.300 0.292 0.000 1.064 244 V CB -0.807 31.110 31.823 0.156 0.000 0.675 244 V HN 0.186 nan 8.190 nan 0.000 0.461 245 K N 0.528 121.039 120.400 0.185 0.000 2.026 245 K HA -0.235 4.087 4.320 0.004 0.000 0.208 245 K C 2.210 178.889 176.600 0.131 0.000 1.048 245 K CA 1.718 58.091 56.287 0.143 0.000 0.929 245 K CB -0.135 32.411 32.500 0.078 0.000 0.713 245 K HN 0.398 nan 8.250 nan 0.000 0.439 246 K N 0.095 120.561 120.400 0.110 0.000 2.057 246 K HA -0.120 4.202 4.320 0.004 0.000 0.207 246 K C 2.218 178.914 176.600 0.160 0.000 1.049 246 K CA 1.301 57.651 56.287 0.105 0.000 0.931 246 K CB -0.195 32.360 32.500 0.092 0.000 0.714 246 K HN 0.238 nan 8.250 nan 0.000 0.440 247 A N 1.304 124.258 122.820 0.224 0.000 1.902 247 A HA -0.164 4.158 4.320 0.004 0.000 0.217 247 A C 2.125 179.865 177.584 0.260 0.000 1.181 247 A CA 1.462 53.647 52.037 0.247 0.000 0.623 247 A CB -0.343 18.835 19.000 0.296 0.000 0.818 247 A HN 0.131 nan 8.150 nan 0.000 0.443 248 M N -1.001 118.782 119.600 0.305 0.000 2.229 248 M HA 0.018 4.500 4.480 0.004 0.000 0.264 248 M C 2.122 178.538 176.300 0.194 0.000 1.063 248 M CA 1.261 56.773 55.300 0.354 0.000 1.114 248 M CB -1.132 31.684 32.600 0.361 0.000 1.387 248 M HN 0.443 nan 8.290 nan 0.000 0.420 249 M N -1.224 118.451 119.600 0.124 0.000 2.476 249 M HA -0.083 4.399 4.480 0.004 0.000 0.262 249 M C 2.172 178.495 176.300 0.039 0.000 1.079 249 M CA 0.849 56.183 55.300 0.057 0.000 1.104 249 M CB -0.321 32.304 32.600 0.043 0.000 1.409 249 M HN 0.220 nan 8.290 nan 0.000 0.467 250 S N 0.253 115.988 115.700 0.058 0.000 2.458 250 S HA 0.098 4.571 4.470 0.004 0.000 0.223 250 S C 1.524 176.105 174.600 -0.031 0.000 1.019 250 S CA 0.556 58.772 58.200 0.027 0.000 0.937 250 S CB 0.245 63.479 63.200 0.057 0.000 0.788 250 S HN 0.448 nan 8.310 nan 0.000 0.511 251 L N -1.599 119.587 121.223 -0.061 0.000 2.526 251 L HA 0.348 4.690 4.340 0.004 0.000 0.210 251 L C 1.517 178.149 176.870 -0.396 0.000 1.048 251 L CA 0.334 55.002 54.840 -0.286 0.000 0.852 251 L CB -0.113 41.660 42.059 -0.478 0.000 1.128 251 L HN 0.250 nan 8.230 nan 0.000 0.482 252 Y N -0.587 119.715 120.300 0.004 0.000 2.589 252 Y HA 0.299 4.851 4.550 0.004 0.000 0.271 252 Y C 0.639 176.341 175.900 -0.330 0.000 1.107 252 Y CA -0.527 57.498 58.100 -0.126 0.000 1.273 252 Y CB 0.645 39.023 38.460 -0.137 0.000 1.266 252 Y HN -0.112 nan 8.280 nan 0.000 0.504 253 V N -1.984 117.861 119.914 -0.114 0.000 3.074 253 V HA 0.950 5.072 4.120 0.004 0.000 0.314 253 V C -0.084 175.965 176.094 -0.075 0.000 1.117 253 V CA -1.606 60.589 62.300 -0.176 0.000 1.014 253 V CB 1.122 32.799 31.823 -0.242 0.000 1.057 253 V HN 0.026 nan 8.190 nan 0.000 0.438 254 A N 2.226 125.006 122.820 -0.067 0.000 2.346 254 A HA 0.661 4.983 4.320 0.004 0.000 0.252 254 A C -1.036 176.536 177.584 -0.021 0.000 1.089 254 A CA -0.976 51.041 52.037 -0.034 0.000 0.797 254 A CB -0.139 18.845 19.000 -0.028 0.000 1.047 254 A HN 0.880 nan 8.150 nan 0.000 0.494 255 P HA -0.105 nan 4.420 nan 0.000 0.230 255 P C 0.103 177.401 177.300 -0.003 0.000 1.158 255 P CA 1.305 64.402 63.100 -0.004 0.000 0.769 255 P CB 0.086 31.784 31.700 -0.004 0.000 0.807 256 D N -0.813 119.584 120.400 -0.005 0.000 2.395 256 D HA 0.039 4.681 4.640 0.004 0.000 0.213 256 D C 0.336 176.637 176.300 0.001 0.000 1.110 256 D CA -0.292 53.707 54.000 -0.002 0.000 0.835 256 D CB -0.250 40.549 40.800 -0.002 0.000 0.965 256 D HN -0.041 nan 8.370 nan 0.000 0.505 257 V N 2.165 122.077 119.914 -0.003 0.000 2.555 257 V HA 0.147 4.270 4.120 0.004 0.000 0.286 257 V C 1.176 177.280 176.094 0.016 0.000 1.044 257 V CA -0.646 61.654 62.300 0.000 0.000 1.026 257 V CB 1.052 32.862 31.823 -0.020 0.000 0.981 257 V HN 0.343 nan 8.190 nan 0.000 0.480 258 S N 5.162 120.876 115.700 0.023 0.000 2.589 258 S HA 0.267 4.739 4.470 0.004 0.000 0.265 258 S C 1.037 175.669 174.600 0.053 0.000 1.342 258 S CA -0.485 57.736 58.200 0.034 0.000 1.005 258 S CB 0.464 63.684 63.200 0.033 0.000 0.909 258 S HN 0.513 nan 8.310 nan 0.000 0.555 259 L N 0.899 122.159 121.223 0.061 0.000 2.083 259 L HA -0.092 4.251 4.340 0.004 0.000 0.209 259 L C 2.806 179.736 176.870 0.099 0.000 1.083 259 L CA 1.690 56.581 54.840 0.086 0.000 0.752 259 L CB -0.617 41.490 42.059 0.082 0.000 0.899 259 L HN 0.863 nan 8.230 nan 0.000 0.433 260 K N 0.876 121.322 120.400 0.078 0.000 2.057 260 K HA -0.197 4.125 4.320 0.004 0.000 0.207 260 K C 2.106 178.752 176.600 0.076 0.000 1.049 260 K CA 1.407 57.739 56.287 0.075 0.000 0.931 260 K CB 0.086 32.620 32.500 0.057 0.000 0.714 260 K HN 0.204 nan 8.250 nan 0.000 0.440 261 K N 0.383 120.824 120.400 0.068 0.000 2.148 261 K HA -0.065 4.257 4.320 0.004 0.000 0.204 261 K C 2.083 178.746 176.600 0.105 0.000 1.050 261 K CA 1.295 57.624 56.287 0.070 0.000 0.942 261 K CB -0.051 32.479 32.500 0.049 0.000 0.724 261 K HN 0.216 nan 8.250 nan 0.000 0.446 262 I N 0.553 121.192 120.570 0.115 0.000 2.252 262 I HA -0.249 3.923 4.170 0.004 0.000 0.245 262 I C 2.667 178.929 176.117 0.242 0.000 1.102 262 I CA 0.957 62.358 61.300 0.169 0.000 1.385 262 I CB -0.226 37.887 38.000 0.188 0.000 1.064 262 I HN 0.160 nan 8.210 nan 0.000 0.414 263 R N 1.175 121.815 120.500 0.233 0.000 2.073 263 R HA -0.200 4.143 4.340 0.004 0.000 0.234 263 R C 1.820 178.166 176.300 0.076 0.000 1.134 263 R CA 2.061 58.320 56.100 0.265 0.000 0.952 263 R CB -0.156 30.257 30.300 0.188 0.000 0.850 263 R HN 0.282 nan 8.270 nan 0.000 0.433 264 D N -0.122 120.304 120.400 0.045 0.000 2.144 264 D HA -0.178 4.464 4.640 0.004 0.000 0.199 264 D C 1.572 177.816 176.300 -0.094 0.000 0.984 264 D CA 1.005 54.987 54.000 -0.029 0.000 0.834 264 D CB -0.330 40.467 40.800 -0.005 0.000 0.955 264 D HN 0.225 nan 8.370 nan 0.000 0.465 265 F N 1.622 121.461 119.950 -0.185 0.000 2.102 265 F HA -0.077 4.452 4.527 0.004 0.000 0.298 265 F C 2.295 177.790 175.800 -0.507 0.000 1.105 265 F CA 2.005 59.841 58.000 -0.273 0.000 1.239 265 F CB -0.404 38.478 39.000 -0.197 0.000 0.991 265 F HN -0.031 nan 8.300 nan 0.000 0.474 266 G N 0.145 108.680 108.800 -0.441 0.000 2.418 266 G HA2 -0.232 3.730 3.960 0.004 0.000 0.217 266 G HA3 -0.232 3.730 3.960 0.004 0.000 0.217 266 G C 1.777 176.143 174.900 -0.889 0.000 1.158 266 G CA 0.682 45.137 45.100 -1.074 0.000 0.771 266 G HN 0.317 nan 8.290 nan 0.000 0.545 267 R N 0.073 120.249 120.500 -0.541 0.000 2.115 267 R HA -0.028 4.314 4.340 0.004 0.000 0.230 267 R C 2.415 178.526 176.300 -0.314 0.000 1.111 267 R CA 1.302 57.229 56.100 -0.288 0.000 0.976 267 R CB -0.163 30.046 30.300 -0.152 0.000 0.870 267 R HN 0.403 nan 8.270 nan 0.000 0.445 268 E N 1.437 121.392 120.200 -0.408 0.000 2.072 268 E HA -0.180 4.172 4.350 0.004 0.000 0.191 268 E C 1.828 178.129 176.600 -0.498 0.000 0.985 268 E CA 1.501 57.665 56.400 -0.393 0.000 0.801 268 E CB 0.062 29.520 29.700 -0.403 0.000 0.750 268 E HN 0.158 nan 8.360 nan 0.000 0.452 269 K N -1.172 118.741 120.400 -0.813 0.000 2.062 269 K HA -0.063 4.259 4.320 0.004 0.000 0.205 269 K C 1.260 177.451 176.600 -0.682 0.000 1.051 269 K CA 1.265 56.999 56.287 -0.922 0.000 0.941 269 K CB -0.141 31.461 32.500 -1.497 0.000 0.719 269 K HN 0.145 nan 8.250 nan 0.000 0.440 270 F N 0.514 120.301 119.950 -0.272 0.000 2.746 270 F HA 0.310 4.839 4.527 0.004 0.000 0.297 270 F C 1.626 177.384 175.800 -0.070 0.000 1.113 270 F CA 0.226 58.148 58.000 -0.129 0.000 1.367 270 F CB -0.429 38.525 39.000 -0.078 0.000 1.111 270 F HN 0.294 nan 8.300 nan 0.000 0.590 271 G N 1.295 110.098 108.800 0.005 0.000 2.651 271 G HA2 -0.435 3.527 3.960 0.004 0.000 0.315 271 G HA3 -0.435 3.527 3.960 0.004 0.000 0.315 271 G C 1.422 176.373 174.900 0.084 0.000 1.258 271 G CA 1.344 46.452 45.100 0.013 0.000 1.002 271 G HN 0.543 nan 8.290 nan 0.000 0.551 272 S N 0.018 115.773 115.700 0.092 0.000 2.547 272 S HA 0.214 4.687 4.470 0.004 0.000 0.235 272 S C 1.953 176.693 174.600 0.233 0.000 0.980 272 S CA 1.640 59.924 58.200 0.140 0.000 0.941 272 S CB -0.054 63.214 63.200 0.113 0.000 0.763 272 S HN 0.696 nan 8.310 nan 0.000 0.532 273 L N 0.870 122.239 121.223 0.244 0.000 2.769 273 L HA 0.296 4.639 4.340 0.004 0.000 0.240 273 L C 1.844 178.926 176.870 0.353 0.000 1.163 273 L CA -0.140 54.922 54.840 0.372 0.000 0.962 273 L CB -0.146 42.056 42.059 0.238 0.000 1.258 273 L HN 0.231 nan 8.230 nan 0.000 0.513 274 S N 0.961 116.840 115.700 0.299 0.000 2.365 274 S HA -0.187 4.285 4.470 0.004 0.000 0.225 274 S C 2.122 176.917 174.600 0.325 0.000 1.039 274 S CA 1.788 60.210 58.200 0.371 0.000 1.033 274 S CB -0.367 63.025 63.200 0.320 0.000 0.887 274 S HN 0.647 nan 8.310 nan 0.000 0.447 275 G N 0.560 109.420 108.800 0.100 0.000 2.442 275 G HA2 -0.165 3.798 3.960 0.004 0.000 0.219 275 G HA3 -0.165 3.798 3.960 0.004 0.000 0.219 275 G C 1.089 175.890 174.900 -0.165 0.000 1.141 275 G CA 0.722 45.749 45.100 -0.121 0.000 0.763 275 G HN 0.490 nan 8.290 nan 0.000 0.554 276 F N 1.645 121.629 119.950 0.057 0.000 2.113 276 F HA 0.136 4.665 4.527 0.004 0.000 0.297 276 F C 3.053 178.885 175.800 0.054 0.000 1.103 276 F CA 0.784 58.777 58.000 -0.011 0.000 1.248 276 F CB -0.717 38.296 39.000 0.021 0.000 0.999 276 F HN 0.226 nan 8.300 nan 0.000 0.475 277 A N -0.186 122.796 122.820 0.270 0.000 1.908 277 A HA -0.260 4.062 4.320 0.004 0.000 0.218 277 A C 2.290 179.972 177.584 0.164 0.000 1.181 277 A CA 1.845 53.938 52.037 0.093 0.000 0.627 277 A CB -0.905 17.730 19.000 -0.608 0.000 0.818 277 A HN 0.416 nan 8.150 nan 0.000 0.445 278 Q N -0.663 119.232 119.800 0.159 0.000 2.096 278 Q HA -0.277 4.065 4.340 0.004 0.000 0.204 278 Q C 2.124 178.169 176.000 0.075 0.000 0.982 278 Q CA 2.359 58.157 55.803 -0.009 0.000 0.850 278 Q CB -0.277 28.265 28.738 -0.327 0.000 0.901 278 Q HN 0.655 nan 8.270 nan 0.000 0.422 279 Q N -0.555 119.259 119.800 0.023 0.000 2.079 279 Q HA -0.129 4.213 4.340 0.004 0.000 0.200 279 Q C 1.777 177.858 176.000 0.134 0.000 0.974 279 Q CA 1.699 57.513 55.803 0.018 0.000 0.840 279 Q CB -0.437 28.210 28.738 -0.151 0.000 0.898 279 Q HN 0.486 nan 8.270 nan 0.000 0.430 280 Y N -0.210 120.232 120.300 0.237 0.000 2.181 280 Y HA -0.179 4.374 4.550 0.004 0.000 0.288 280 Y C 1.969 178.059 175.900 0.316 0.000 1.146 280 Y CA 1.101 59.370 58.100 0.281 0.000 1.164 280 Y CB -0.416 38.158 38.460 0.190 0.000 0.982 280 Y HN 0.080 nan 8.280 nan 0.000 0.515 281 L N -1.741 119.727 121.223 0.408 0.000 2.017 281 L HA -0.229 4.113 4.340 0.004 0.000 0.208 281 L C 2.326 179.415 176.870 0.364 0.000 1.073 281 L CA 1.513 56.563 54.840 0.350 0.000 0.745 281 L CB -0.715 41.541 42.059 0.328 0.000 0.894 281 L HN 0.197 nan 8.230 nan 0.000 0.432 282 F N -0.366 119.720 119.950 0.226 0.000 2.075 282 F HA -0.335 4.194 4.527 0.004 0.000 0.297 282 F C 2.607 178.519 175.800 0.187 0.000 1.113 282 F CA 1.627 59.753 58.000 0.209 0.000 1.218 282 F CB -0.426 38.677 39.000 0.172 0.000 0.984 282 F HN -0.013 nan 8.300 nan 0.000 0.472 283 Y N -0.159 120.329 120.300 0.312 0.000 2.128 283 Y HA -0.310 4.243 4.550 0.004 0.000 0.284 283 Y C 2.374 178.334 175.900 0.100 0.000 1.154 283 Y CA 2.010 60.237 58.100 0.211 0.000 1.149 283 Y CB -1.441 37.211 38.460 0.320 0.000 0.976 283 Y HN 0.333 nan 8.280 nan 0.000 0.505 284 Y N 0.099 120.396 120.300 -0.005 0.000 2.145 284 Y HA -0.164 4.389 4.550 0.004 0.000 0.286 284 Y C 2.495 178.121 175.900 -0.457 0.000 1.145 284 Y CA 1.930 59.770 58.100 -0.435 0.000 1.148 284 Y CB -0.804 37.525 38.460 -0.219 0.000 0.981 284 Y HN 0.134 nan 8.280 nan 0.000 0.507 285 A N 0.506 123.264 122.820 -0.104 0.000 1.877 285 A HA -0.231 4.092 4.320 0.004 0.000 0.216 285 A C 2.357 179.614 177.584 -0.545 0.000 1.186 285 A CA 2.024 53.984 52.037 -0.128 0.000 0.620 285 A CB -0.835 18.258 19.000 0.155 0.000 0.822 285 A HN 0.546 nan 8.150 nan 0.000 0.443 286 R N -0.759 119.124 120.500 -1.028 0.000 2.073 286 R HA -0.100 4.242 4.340 0.004 0.000 0.229 286 R C 1.953 177.668 176.300 -0.974 0.000 1.120 286 R CA 1.376 56.419 56.100 -1.762 0.000 0.967 286 R CB -0.166 28.994 30.300 -1.899 0.000 0.862 286 R HN 0.441 nan 8.270 nan 0.000 0.436 287 E N 0.508 120.296 120.200 -0.687 0.000 2.150 287 E HA -0.142 4.210 4.350 0.004 0.000 0.193 287 E C 0.889 177.204 176.600 -0.476 0.000 0.985 287 E CA 1.219 57.334 56.400 -0.476 0.000 0.814 287 E CB -0.149 29.320 29.700 -0.386 0.000 0.752 287 E HN 0.472 nan 8.360 nan 0.000 0.466 288 N N 1.108 119.416 118.700 -0.654 0.000 2.270 288 N HA -0.017 4.725 4.740 0.004 0.000 0.198 288 N C -0.167 175.148 175.510 -0.324 0.000 1.117 288 N CA -0.094 52.627 53.050 -0.548 0.000 0.845 288 N CB 0.107 38.072 38.487 -0.869 0.000 0.980 288 N HN -0.019 nan 8.380 nan 0.000 0.486 289 N N 1.902 120.422 118.700 -0.301 0.000 2.689 289 N HA -0.192 4.550 4.740 0.004 0.000 0.263 289 N C -0.533 175.031 175.510 0.090 0.000 0.987 289 N CA 0.334 53.362 53.050 -0.037 0.000 0.782 289 N CB -0.947 37.552 38.487 0.020 0.000 0.903 289 N HN 0.525 nan 8.380 nan 0.000 0.547 290 I N -1.644 118.982 120.570 0.093 0.000 2.752 290 I HA 0.027 4.199 4.170 0.004 0.000 0.287 290 I C 0.728 176.927 176.117 0.137 0.000 1.188 290 I CA -0.082 61.275 61.300 0.094 0.000 1.427 290 I CB 0.623 38.687 38.000 0.107 0.000 1.365 290 I HN 0.048 nan 8.210 nan 0.000 0.585 291 Q N 0.000 119.842 119.800 0.070 0.000 2.315 291 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 291 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 291 Q CB 0.000 28.753 28.738 0.026 0.000 1.108 291 Q HN 0.000 nan 8.270 nan 0.000 0.481