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 3i0q_1_A DATA FIRST_RESID 5 DATA SEQUENCE PIQAQQLIEL LKVHYGIDIH TAQFIQXXXX XXAFAYQADS ESKSYFIKLK DATA SEQUENCE YGYHDEINLS IIRLLHDSGI KEIIFPIHTL EAKLFQQLKH FKIIAYPFIH DATA SEQUENCE APNGFTQNLT GKQWKQLGKV LRQIHETSVP ISIQQQLRKE IYSPKWREIV DATA SEQUENCE RSFYNQIEFD NSDDKLTAAF KSFFNQNSAA IHRLVDTSEK LSKKIQPDLD DATA SEQUENCE KYVLCHSDIH AGNVLVGNEE SIYIIDWDEP MLAPKERDLM FIGGGVGNVW DATA SEQUENCE NKPHEIQYFY EGYGEINVDK TILSYYRHER IVEDIAVYGQ DLLXXXXXNQ DATA SEQUENCE SRLESFKYFK EMFDPNNVVE IAFATEQ 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.121 177.300 -0.298 0.000 1.155 5 P CA 0.000 62.593 63.100 -0.844 0.000 0.800 5 P CB 0.000 31.413 31.700 -0.479 0.000 0.726 6 I N -1.662 118.796 120.570 -0.188 0.000 3.363 6 I HA 0.430 4.603 4.170 0.005 0.000 0.234 6 I C 0.222 176.295 176.117 -0.073 0.000 1.263 6 I CA -0.477 60.746 61.300 -0.129 0.000 0.921 6 I CB 0.392 38.303 38.000 -0.149 0.000 1.614 6 I HN 0.023 nan 8.210 nan 0.000 0.879 7 Q N 0.226 119.966 119.800 -0.099 0.000 2.496 7 Q HA 0.546 4.889 4.340 0.005 0.000 0.286 7 Q C 0.571 176.497 176.000 -0.124 0.000 1.103 7 Q CA -0.193 55.570 55.803 -0.067 0.000 0.813 7 Q CB 2.053 30.765 28.738 -0.043 0.000 1.444 7 Q HN 0.859 nan 8.270 nan 0.000 0.443 8 A N 1.408 124.174 122.820 -0.090 0.000 2.371 8 A HA -0.368 3.954 4.320 0.005 0.000 0.222 8 A C 1.618 179.136 177.584 -0.110 0.000 1.456 8 A CA 2.381 54.354 52.037 -0.107 0.000 0.945 8 A CB -1.434 17.534 19.000 -0.053 0.000 0.769 8 A HN 0.955 nan 8.150 nan 0.000 0.531 9 Q N -1.642 118.116 119.800 -0.071 0.000 2.207 9 Q HA -0.393 3.950 4.340 0.005 0.000 0.215 9 Q C 2.658 178.615 176.000 -0.072 0.000 1.006 9 Q CA 3.590 59.357 55.803 -0.059 0.000 0.903 9 Q CB -1.087 27.626 28.738 -0.043 0.000 0.947 9 Q HN 0.949 nan 8.270 nan 0.000 0.414 10 Q N 0.805 120.552 119.800 -0.088 0.000 1.967 10 Q HA -0.109 4.234 4.340 0.005 0.000 0.202 10 Q C 2.100 178.037 176.000 -0.106 0.000 0.985 10 Q CA 1.657 57.405 55.803 -0.091 0.000 0.839 10 Q CB -1.064 nan 28.738 nan 0.000 0.906 10 Q HN 0.511 nan 8.270 nan 0.000 0.423 11 L N -0.217 120.904 121.223 -0.171 0.000 2.012 11 L HA -0.170 4.172 4.340 0.005 0.000 0.210 11 L C 2.724 179.508 176.870 -0.144 0.000 1.073 11 L CA 1.608 56.324 54.840 -0.208 0.000 0.748 11 L CB -0.358 41.455 42.059 -0.409 0.000 0.891 11 L HN 0.568 nan 8.230 nan 0.000 0.431 12 I N -0.396 120.096 120.570 -0.131 0.000 2.236 12 I HA -0.342 3.831 4.170 0.005 0.000 0.249 12 I C 2.535 178.619 176.117 -0.055 0.000 1.102 12 I CA 1.314 62.560 61.300 -0.091 0.000 1.365 12 I CB -0.360 37.600 38.000 -0.066 0.000 1.051 12 I HN 0.388 nan 8.210 nan 0.000 0.420 13 E N 0.457 120.631 120.200 -0.043 0.000 2.072 13 E HA -0.156 4.197 4.350 0.005 0.000 0.190 13 E C 2.231 178.840 176.600 0.015 0.000 0.982 13 E CA 1.055 57.444 56.400 -0.019 0.000 0.803 13 E CB -0.174 29.512 29.700 -0.023 0.000 0.755 13 E HN 0.323 nan 8.360 nan 0.000 0.453 14 L N 0.773 122.021 121.223 0.042 0.000 2.012 14 L HA -0.210 4.133 4.340 0.005 0.000 0.210 14 L C 2.519 179.526 176.870 0.228 0.000 1.073 14 L CA 1.339 56.285 54.840 0.177 0.000 0.748 14 L CB -0.949 41.188 42.059 0.130 0.000 0.891 14 L HN 0.102 nan 8.230 nan 0.000 0.431 15 L N -0.820 120.452 121.223 0.082 0.000 1.976 15 L HA -0.237 4.105 4.340 0.005 0.000 0.209 15 L C 2.614 179.545 176.870 0.101 0.000 1.071 15 L CA 1.396 56.269 54.840 0.055 0.000 0.746 15 L CB -0.680 41.289 42.059 -0.150 0.000 0.890 15 L HN 0.203 nan 8.230 nan 0.000 0.432 16 K N 0.213 120.630 120.400 0.028 0.000 2.160 16 K HA -0.152 4.170 4.320 0.005 0.000 0.206 16 K C 1.636 178.247 176.600 0.018 0.000 1.047 16 K CA 1.582 57.881 56.287 0.019 0.000 0.930 16 K CB -0.477 32.022 32.500 -0.003 0.000 0.720 16 K HN 0.114 nan 8.250 nan 0.000 0.450 17 V N 0.424 120.344 119.914 0.009 0.000 2.249 17 V HA -0.170 3.953 4.120 0.005 0.000 0.239 17 V C 2.273 178.279 176.094 -0.147 0.000 1.038 17 V CA 1.816 64.051 62.300 -0.109 0.000 1.005 17 V CB -0.564 31.129 31.823 -0.218 0.000 0.646 17 V HN 0.437 nan 8.190 nan 0.000 0.455 18 H N -1.978 117.134 119.070 0.070 0.000 2.436 18 H HA -0.022 4.536 4.556 0.004 0.000 0.294 18 H C 1.941 177.238 175.328 -0.052 0.000 1.048 18 H CA 1.709 57.768 56.048 0.018 0.000 1.353 18 H CB 0.242 30.027 29.762 0.040 0.000 1.414 18 H HN 0.478 nan 8.280 nan 0.000 0.536 19 Y N -0.441 119.918 120.300 0.097 0.000 2.498 19 Y HA 0.240 4.793 4.550 0.005 0.000 0.259 19 Y C 2.002 177.919 175.900 0.029 0.000 1.086 19 Y CA 0.515 58.649 58.100 0.056 0.000 1.287 19 Y CB 0.705 39.176 38.460 0.017 0.000 1.146 19 Y HN 0.292 nan 8.280 nan 0.000 0.523 20 G N 0.873 109.762 108.800 0.148 0.000 2.157 20 G HA2 -0.284 3.679 3.960 0.005 0.000 0.248 20 G HA3 -0.284 3.679 3.960 0.005 0.000 0.248 20 G C 0.158 175.098 174.900 0.066 0.000 0.979 20 G CA 0.147 45.295 45.100 0.079 0.000 0.650 20 G HN 0.259 nan 8.290 nan 0.000 0.529 21 I N 1.084 121.686 120.570 0.054 0.000 2.638 21 I HA 0.265 4.438 4.170 0.005 0.000 0.286 21 I C -0.292 175.814 176.117 -0.019 0.000 1.088 21 I CA -0.295 60.996 61.300 -0.015 0.000 1.397 21 I CB 0.730 38.610 38.000 -0.200 0.000 1.414 21 I HN -0.083 nan 8.210 nan 0.000 0.566 22 D N 6.964 127.368 120.400 0.007 0.000 2.540 22 D HA 0.216 4.859 4.640 0.005 0.000 0.251 22 D C -0.172 176.158 176.300 0.051 0.000 1.159 22 D CA -0.222 53.791 54.000 0.022 0.000 0.974 22 D CB 0.696 41.515 40.800 0.031 0.000 0.996 22 D HN 0.264 nan 8.370 nan 0.000 0.512 23 I N -0.239 120.345 120.570 0.024 0.000 2.396 23 I HA 0.266 4.438 4.170 0.005 0.000 0.292 23 I C 0.974 177.174 176.117 0.139 0.000 0.999 23 I CA -0.486 60.868 61.300 0.091 0.000 1.310 23 I CB 0.754 38.730 38.000 -0.040 0.000 1.404 23 I HN 0.222 nan 8.210 nan 0.000 0.496 24 H N 2.472 121.541 119.070 -0.002 0.000 2.582 24 H HA 0.352 4.910 4.556 0.004 0.000 0.269 24 H C 0.038 175.363 175.328 -0.004 0.000 0.962 24 H CA -0.123 55.924 56.048 -0.002 0.000 1.230 24 H CB 0.262 30.030 29.762 0.009 0.000 1.445 24 H HN 0.635 nan 8.280 nan 0.000 0.528 25 T N 0.345 114.662 114.554 -0.394 0.000 2.916 25 T HA 0.712 5.065 4.350 0.005 0.000 0.292 25 T C -0.875 173.725 174.700 -0.167 0.000 1.055 25 T CA -0.285 61.635 62.100 -0.300 0.000 1.009 25 T CB 1.889 70.508 68.868 -0.416 0.000 1.118 25 T HN 0.436 nan 8.240 nan 0.000 0.497 26 A N 1.414 124.173 122.820 -0.102 0.000 2.893 26 A HA 0.664 4.987 4.320 0.005 0.000 0.298 26 A C 0.052 177.658 177.584 0.036 0.000 1.227 26 A CA -0.472 51.525 52.037 -0.066 0.000 0.845 26 A CB -0.291 18.619 19.000 -0.150 0.000 1.430 26 A HN 0.962 nan 8.150 nan 0.000 0.493 27 Q N 0.348 120.201 119.800 0.088 0.000 2.397 27 Q HA 0.799 5.142 4.340 0.005 0.000 0.193 27 Q C -0.460 175.784 176.000 0.407 0.000 1.083 27 Q CA 0.345 56.252 55.803 0.174 0.000 1.108 27 Q CB 0.639 29.427 28.738 0.083 0.000 1.172 27 Q HN 1.623 nan 8.270 nan 0.000 0.617 28 F N -0.715 119.351 119.950 0.193 0.000 2.563 28 F HA 0.693 5.223 4.527 0.005 0.000 0.316 28 F C -0.809 174.993 175.800 0.003 0.000 1.076 28 F CA -1.625 56.441 58.000 0.111 0.000 0.921 28 F CB 1.688 40.750 39.000 0.104 0.000 1.209 28 F HN 0.452 nan 8.300 nan 0.000 0.462 29 I N 5.572 125.480 120.570 -1.103 0.000 2.388 29 I HA 0.203 4.375 4.170 0.005 0.000 0.281 29 I C -0.053 175.448 176.117 -1.027 0.000 1.046 29 I CA -0.742 60.121 61.300 -0.729 0.000 1.187 29 I CB 1.168 38.950 38.000 -0.362 0.000 1.351 29 I HN 0.677 nan 8.210 nan 0.000 0.472 38 F N 0.692 120.724 119.950 0.137 0.000 2.613 38 F HA 0.956 5.485 4.527 0.004 0.000 0.342 38 F C 0.696 176.446 175.800 -0.084 0.000 1.066 38 F CA -0.585 57.456 58.000 0.070 0.000 1.002 38 F CB 1.954 41.057 39.000 0.172 0.000 1.319 38 F HN 1.077 nan 8.300 nan 0.000 0.495 39 A N -0.007 122.711 122.820 -0.169 0.000 2.587 39 A HA 0.853 5.176 4.320 0.005 0.000 0.293 39 A C -2.289 174.913 177.584 -0.637 0.000 1.087 39 A CA -0.612 51.197 52.037 -0.379 0.000 0.692 39 A CB 1.251 19.956 19.000 -0.491 0.000 1.291 39 A HN 0.631 nan 8.150 nan 0.000 0.407 40 Y N -0.670 119.478 120.300 -0.252 0.000 2.625 40 Y HA 0.592 5.145 4.550 0.004 0.000 0.338 40 Y C -0.052 175.792 175.900 -0.094 0.000 1.123 40 Y CA -0.616 57.415 58.100 -0.116 0.000 1.046 40 Y CB 2.112 40.581 38.460 0.014 0.000 1.299 40 Y HN 0.667 nan 8.280 nan 0.000 0.464 41 Q N 1.811 121.690 119.800 0.131 0.000 2.563 41 Q HA 0.691 5.034 4.340 0.005 0.000 0.232 41 Q C -1.185 174.833 176.000 0.029 0.000 1.106 41 Q CA -0.676 55.156 55.803 0.049 0.000 0.913 41 Q CB 0.580 29.182 28.738 -0.227 0.000 1.175 41 Q HN 0.779 nan 8.270 nan 0.000 0.540 42 A N 4.202 127.072 122.820 0.083 0.000 2.415 42 A HA 0.251 4.574 4.320 0.005 0.000 0.309 42 A C -0.711 176.932 177.584 0.098 0.000 1.356 42 A CA -0.446 51.603 52.037 0.020 0.000 0.998 42 A CB 0.166 19.132 19.000 -0.055 0.000 1.145 42 A HN 0.682 nan 8.150 nan 0.000 0.545 43 D N 1.547 121.958 120.400 0.019 0.000 2.304 43 D HA 0.422 5.065 4.640 0.005 0.000 0.247 43 D C 0.935 177.367 176.300 0.220 0.000 1.089 43 D CA 0.419 54.489 54.000 0.116 0.000 0.910 43 D CB 1.456 42.257 40.800 0.002 0.000 1.199 43 D HN 0.559 nan 8.370 nan 0.000 0.426 44 S N 0.478 116.409 115.700 0.385 0.000 2.745 44 S HA 0.201 4.674 4.470 0.005 0.000 0.292 44 S C 1.063 175.852 174.600 0.315 0.000 1.127 44 S CA -0.584 57.840 58.200 0.374 0.000 1.007 44 S CB 1.317 64.760 63.200 0.404 0.000 1.165 44 S HN 0.512 nan 8.310 nan 0.000 0.544 45 E N -0.285 119.984 120.200 0.114 0.000 2.268 45 E HA -0.103 4.250 4.350 0.005 0.000 0.195 45 E C 1.268 177.887 176.600 0.031 0.000 0.995 45 E CA 1.483 57.847 56.400 -0.060 0.000 0.836 45 E CB -0.051 29.616 29.700 -0.055 0.000 0.763 45 E HN 0.729 nan 8.360 nan 0.000 0.491 46 S N -1.496 114.270 115.700 0.110 0.000 2.769 46 S HA 0.198 4.670 4.470 0.005 0.000 0.258 46 S C 0.193 174.862 174.600 0.116 0.000 1.080 46 S CA -0.664 57.595 58.200 0.098 0.000 0.943 46 S CB 0.448 63.696 63.200 0.080 0.000 0.893 46 S HN -0.048 nan 8.310 nan 0.000 0.490 47 K N 1.545 122.040 120.400 0.158 0.000 2.316 47 K HA 0.723 5.045 4.320 0.005 0.000 0.251 47 K C -1.201 175.464 176.600 0.108 0.000 0.934 47 K CA -0.472 55.857 56.287 0.069 0.000 0.802 47 K CB 2.062 34.514 32.500 -0.080 0.000 1.171 47 K HN 0.035 nan 8.250 nan 0.000 0.426 48 S N 1.464 117.187 115.700 0.039 0.000 2.554 48 S HA 0.433 4.905 4.470 0.005 0.000 0.278 48 S C -0.919 173.711 174.600 0.050 0.000 1.242 48 S CA -0.614 57.666 58.200 0.133 0.000 1.051 48 S CB 0.213 63.488 63.200 0.125 0.000 0.986 48 S HN 0.370 nan 8.310 nan 0.000 0.502 49 Y N 0.577 120.987 120.300 0.184 0.000 2.598 49 Y HA 0.630 5.184 4.550 0.006 0.000 0.340 49 Y C -0.645 175.517 175.900 0.435 0.000 1.038 49 Y CA -1.244 57.008 58.100 0.254 0.000 1.100 49 Y CB 1.314 39.847 38.460 0.122 0.000 1.281 49 Y HN 0.644 nan 8.280 nan 0.000 0.488 50 F N 3.952 124.170 119.950 0.447 0.000 2.496 50 F HA 0.618 5.148 4.527 0.004 0.000 0.341 50 F C -1.541 174.447 175.800 0.313 0.000 1.134 50 F CA -1.008 57.225 58.000 0.388 0.000 0.968 50 F CB 0.498 39.578 39.000 0.132 0.000 1.205 50 F HN 0.182 nan 8.300 nan 0.000 0.436 51 I N 4.195 124.716 120.570 -0.082 0.000 2.707 51 I HA 0.487 4.660 4.170 0.005 0.000 0.309 51 I C -0.901 175.171 176.117 -0.075 0.000 1.001 51 I CA -1.095 60.202 61.300 -0.006 0.000 1.129 51 I CB 1.677 39.687 38.000 0.017 0.000 1.308 51 I HN 0.561 nan 8.210 nan 0.000 0.466 52 K N 4.566 125.022 120.400 0.095 0.000 2.640 52 K HA 0.542 4.865 4.320 0.005 0.000 0.245 52 K C -1.330 175.371 176.600 0.169 0.000 0.962 52 K CA -0.480 55.889 56.287 0.136 0.000 0.896 52 K CB 2.096 34.739 32.500 0.237 0.000 1.147 52 K HN 0.426 nan 8.250 nan 0.000 0.445 53 L N 3.608 124.979 121.223 0.247 0.000 2.265 53 L HA 0.406 4.749 4.340 0.005 0.000 0.288 53 L C -0.166 176.845 176.870 0.234 0.000 1.058 53 L CA -0.487 54.505 54.840 0.253 0.000 0.809 53 L CB 0.525 42.806 42.059 0.370 0.000 1.179 53 L HN 0.385 nan 8.230 nan 0.000 0.429 54 K N 3.785 124.171 120.400 -0.024 0.000 2.483 54 K HA 0.259 4.582 4.320 0.005 0.000 0.256 54 K C -0.958 175.577 176.600 -0.107 0.000 0.961 54 K CA -0.871 55.430 56.287 0.024 0.000 0.873 54 K CB 1.988 34.487 32.500 -0.003 0.000 1.107 54 K HN 0.282 nan 8.250 nan 0.000 0.432 55 Y N 2.587 123.009 120.300 0.202 0.000 2.632 55 Y HA 0.200 4.752 4.550 0.004 0.000 0.329 55 Y C 0.624 176.613 175.900 0.147 0.000 1.174 55 Y CA 1.099 59.434 58.100 0.392 0.000 1.469 55 Y CB 0.084 38.772 38.460 0.380 0.000 1.242 55 Y HN 0.895 nan 8.280 nan 0.000 0.540 56 G N 5.150 113.777 108.800 -0.289 0.000 2.778 56 G HA2 -0.229 3.733 3.960 0.005 0.000 0.686 56 G HA3 -0.229 3.733 3.960 0.005 0.000 0.686 56 G C -1.286 173.238 174.900 -0.627 0.000 1.309 56 G CA -0.474 44.226 45.100 -0.666 0.000 0.904 56 G HN 1.226 nan 8.290 nan 0.000 0.593 57 Y N 1.648 121.618 120.300 -0.550 0.000 2.584 57 Y HA 0.675 5.228 4.550 0.005 0.000 0.351 57 Y C 0.757 176.392 175.900 -0.441 0.000 1.030 57 Y CA -1.199 56.671 58.100 -0.382 0.000 1.332 57 Y CB 0.216 38.577 38.460 -0.166 0.000 1.148 57 Y HN 0.642 nan 8.280 nan 0.000 0.528 58 H N 1.048 120.124 119.070 0.010 0.000 2.908 58 H HA 0.215 4.774 4.556 0.005 0.000 0.350 58 H C -0.574 174.782 175.328 0.047 0.000 1.217 58 H CA -1.009 55.033 56.048 -0.011 0.000 1.168 58 H CB 1.242 30.975 29.762 -0.048 0.000 1.891 58 H HN 0.720 nan 8.280 nan 0.000 0.566 59 D N 0.040 120.556 120.400 0.192 0.000 3.783 59 D HA -0.223 4.420 4.640 0.005 0.000 0.188 59 D C 0.470 176.847 176.300 0.129 0.000 1.235 59 D CA 0.764 54.841 54.000 0.128 0.000 0.815 59 D CB -0.854 40.006 40.800 0.100 0.000 0.923 59 D HN 0.812 nan 8.370 nan 0.000 0.462 60 E N 0.190 120.468 120.200 0.130 0.000 2.447 60 E HA 0.078 4.431 4.350 0.005 0.000 0.195 60 E C 1.458 178.107 176.600 0.082 0.000 1.028 60 E CA -0.080 56.396 56.400 0.127 0.000 0.876 60 E CB 0.116 29.913 29.700 0.161 0.000 0.885 60 E HN 0.694 nan 8.360 nan 0.000 0.500 61 I N 1.851 122.471 120.570 0.083 0.000 3.620 61 I HA -0.054 4.119 4.170 0.005 0.000 0.305 61 I C 1.693 177.853 176.117 0.072 0.000 1.243 61 I CA 0.080 61.422 61.300 0.070 0.000 1.196 61 I CB -0.435 37.607 38.000 0.071 0.000 1.004 61 I HN 0.148 nan 8.210 nan 0.000 0.487 62 N N 1.212 119.955 118.700 0.072 0.000 2.742 62 N HA 0.045 4.788 4.740 0.005 0.000 0.233 62 N C 1.679 177.215 175.510 0.042 0.000 1.033 62 N CA 0.460 53.564 53.050 0.090 0.000 0.993 62 N CB -0.188 38.367 38.487 0.113 0.000 1.544 62 N HN 0.243 nan 8.380 nan 0.000 0.459 63 L N 1.246 122.470 121.223 0.002 0.000 2.189 63 L HA -0.135 4.208 4.340 0.005 0.000 0.214 63 L C 2.313 179.137 176.870 -0.075 0.000 1.097 63 L CA 0.809 55.599 54.840 -0.083 0.000 0.764 63 L CB -0.356 41.585 42.059 -0.195 0.000 0.900 63 L HN 0.180 nan 8.230 nan 0.000 0.436 64 S N 0.270 115.950 115.700 -0.034 0.000 2.363 64 S HA -0.202 4.271 4.470 0.005 0.000 0.218 64 S C 1.825 176.409 174.600 -0.027 0.000 1.035 64 S CA 1.632 59.821 58.200 -0.018 0.000 1.043 64 S CB -0.276 62.929 63.200 0.008 0.000 0.986 64 S HN 0.210 nan 8.310 nan 0.000 0.423 65 I N 2.007 122.554 120.570 -0.038 0.000 2.229 65 I HA -0.214 3.959 4.170 0.005 0.000 0.250 65 I C 1.949 177.959 176.117 -0.179 0.000 1.096 65 I CA 1.040 62.276 61.300 -0.106 0.000 1.358 65 I CB -0.675 37.252 38.000 -0.123 0.000 1.047 65 I HN 0.281 nan 8.210 nan 0.000 0.422 66 I N 0.100 120.583 120.570 -0.146 0.000 2.252 66 I HA -0.223 3.950 4.170 0.005 0.000 0.245 66 I C 2.630 178.808 176.117 0.101 0.000 1.102 66 I CA 1.429 62.671 61.300 -0.096 0.000 1.385 66 I CB -1.081 36.878 38.000 -0.068 0.000 1.064 66 I HN 0.308 nan 8.210 nan 0.000 0.414 67 R N 0.283 120.840 120.500 0.096 0.000 2.070 67 R HA -0.194 4.148 4.340 0.005 0.000 0.233 67 R C 2.261 178.624 176.300 0.104 0.000 1.137 67 R CA 1.290 57.496 56.100 0.177 0.000 0.945 67 R CB -0.759 29.595 30.300 0.091 0.000 0.845 67 R HN 0.210 nan 8.270 nan 0.000 0.430 68 L N 1.205 122.444 121.223 0.028 0.000 2.079 68 L HA -0.158 4.184 4.340 0.005 0.000 0.210 68 L C 1.875 178.730 176.870 -0.025 0.000 1.081 68 L CA 1.694 56.533 54.840 -0.003 0.000 0.752 68 L CB -0.234 41.813 42.059 -0.020 0.000 0.896 68 L HN 0.151 nan 8.230 nan 0.000 0.433 69 L N -1.605 119.586 121.223 -0.052 0.000 2.095 69 L HA -0.154 4.189 4.340 0.005 0.000 0.204 69 L C 2.654 179.511 176.870 -0.021 0.000 1.080 69 L CA 1.160 55.951 54.840 -0.081 0.000 0.759 69 L CB -0.884 41.050 42.059 -0.208 0.000 0.914 69 L HN 0.432 nan 8.230 nan 0.000 0.439 70 H N 0.363 119.400 119.070 -0.054 0.000 2.387 70 H HA -0.196 4.363 4.556 0.004 0.000 0.299 70 H C 1.525 176.767 175.328 -0.144 0.000 1.099 70 H CA 1.835 57.811 56.048 -0.120 0.000 1.315 70 H CB 0.338 29.952 29.762 -0.247 0.000 1.380 70 H HN 0.328 nan 8.280 nan 0.000 0.513 71 D N -0.286 120.068 120.400 -0.077 0.000 2.117 71 D HA -0.123 4.520 4.640 0.005 0.000 0.197 71 D C 2.149 178.377 176.300 -0.120 0.000 0.987 71 D CA 0.870 54.808 54.000 -0.103 0.000 0.829 71 D CB -0.444 40.339 40.800 -0.029 0.000 0.961 71 D HN 0.155 nan 8.370 nan 0.000 0.460 72 S N -0.803 114.843 115.700 -0.090 0.000 2.584 72 S HA 0.058 4.531 4.470 0.005 0.000 0.240 72 S C 1.231 175.767 174.600 -0.106 0.000 0.975 72 S CA 0.995 59.148 58.200 -0.079 0.000 0.949 72 S CB -0.547 62.619 63.200 -0.057 0.000 0.761 72 S HN 0.451 nan 8.310 nan 0.000 0.536 73 G N 1.220 109.917 108.800 -0.171 0.000 2.272 73 G HA2 -0.240 3.723 3.960 0.005 0.000 0.280 73 G HA3 -0.240 3.723 3.960 0.005 0.000 0.280 73 G C -0.084 174.732 174.900 -0.141 0.000 1.067 73 G CA 0.236 45.215 45.100 -0.200 0.000 0.902 73 G HN 0.565 nan 8.290 nan 0.000 0.500 74 I N 0.284 120.786 120.570 -0.113 0.000 2.297 74 I HA 0.192 4.365 4.170 0.005 0.000 0.291 74 I C 1.630 177.727 176.117 -0.033 0.000 1.033 74 I CA -0.426 60.837 61.300 -0.061 0.000 1.253 74 I CB 1.169 39.146 38.000 -0.038 0.000 1.396 74 I HN 0.412 nan 8.210 nan 0.000 0.476 75 K N 3.922 124.297 120.400 -0.042 0.000 2.217 75 K HA -0.068 4.255 4.320 0.005 0.000 0.202 75 K C 0.685 177.285 176.600 -0.000 0.000 1.051 75 K CA 1.055 57.333 56.287 -0.015 0.000 0.952 75 K CB 0.021 32.490 32.500 -0.052 0.000 0.736 75 K HN 0.380 nan 8.250 nan 0.000 0.453 76 E N 1.074 121.250 120.200 -0.041 0.000 2.357 76 E HA 0.068 4.421 4.350 0.005 0.000 0.194 76 E C -0.605 176.058 176.600 0.106 0.000 1.177 76 E CA 0.310 56.672 56.400 -0.064 0.000 0.998 76 E CB -0.020 29.630 29.700 -0.083 0.000 1.106 76 E HN 0.264 nan 8.360 nan 0.000 0.470 77 I N 1.553 122.226 120.570 0.172 0.000 2.439 77 I HA 0.228 4.401 4.170 0.005 0.000 0.283 77 I C -0.081 176.209 176.117 0.288 0.000 1.023 77 I CA -1.106 60.337 61.300 0.238 0.000 1.100 77 I CB 1.106 39.192 38.000 0.143 0.000 1.238 77 I HN -0.008 nan 8.210 nan 0.000 0.445 78 I N 6.053 126.781 120.570 0.263 0.000 2.664 78 I HA -0.063 4.110 4.170 0.005 0.000 0.284 78 I C 0.039 176.328 176.117 0.288 0.000 1.154 78 I CA 0.391 61.816 61.300 0.208 0.000 1.402 78 I CB -0.046 37.924 38.000 -0.050 0.000 1.395 78 I HN 0.308 nan 8.210 nan 0.000 0.545 79 F N 9.373 129.390 119.950 0.111 0.000 2.385 79 F HA 0.470 4.999 4.527 0.004 0.000 0.336 79 F C -1.969 173.833 175.800 0.003 0.000 1.100 79 F CA -2.545 55.440 58.000 -0.025 0.000 1.116 79 F CB 0.751 39.565 39.000 -0.310 0.000 1.166 79 F HN 0.270 nan 8.300 nan 0.000 0.511 80 P HA 0.171 nan 4.420 nan 0.000 0.271 80 P C -0.615 176.409 177.300 -0.459 0.000 1.244 80 P CA -0.073 62.560 63.100 -0.779 0.000 0.793 80 P CB 0.596 31.726 31.700 -0.951 0.000 0.984 81 I N 0.700 121.130 120.570 -0.234 0.000 2.392 81 I HA 0.193 4.366 4.170 0.005 0.000 0.295 81 I C 0.462 176.608 176.117 0.048 0.000 0.985 81 I CA -0.711 60.610 61.300 0.035 0.000 1.221 81 I CB 0.778 38.928 38.000 0.250 0.000 1.366 81 I HN 0.396 nan 8.210 nan 0.000 0.467 82 H N 2.755 121.906 119.070 0.134 0.000 2.764 82 H HA 0.137 4.695 4.556 0.004 0.000 0.341 82 H C 0.323 175.643 175.328 -0.013 0.000 1.072 82 H CA 0.038 56.120 56.048 0.057 0.000 1.444 82 H CB 0.561 30.365 29.762 0.069 0.000 1.458 82 H HN 0.528 nan 8.280 nan 0.000 0.572 83 T N 0.646 115.131 114.554 -0.116 0.000 2.913 83 T HA 0.167 4.520 4.350 0.005 0.000 0.287 83 T C 1.666 176.300 174.700 -0.109 0.000 1.008 83 T CA -0.986 60.873 62.100 -0.402 0.000 1.067 83 T CB 0.862 69.396 68.868 -0.557 0.000 0.996 83 T HN 0.506 nan 8.240 nan 0.000 0.513 84 L N 0.489 121.660 121.223 -0.086 0.000 2.064 84 L HA -0.195 4.148 4.340 0.005 0.000 0.216 84 L C 2.688 179.547 176.870 -0.018 0.000 1.077 84 L CA 1.747 56.573 54.840 -0.023 0.000 0.766 84 L CB -0.736 41.310 42.059 -0.022 0.000 0.890 84 L HN 0.813 nan 8.230 nan 0.000 0.435 85 E N -0.369 119.813 120.200 -0.030 0.000 2.510 85 E HA -0.061 4.292 4.350 0.005 0.000 0.202 85 E C 1.163 177.775 176.600 0.021 0.000 1.072 85 E CA 0.446 56.843 56.400 -0.005 0.000 0.883 85 E CB -0.086 29.612 29.700 -0.003 0.000 0.818 85 E HN 0.518 nan 8.360 nan 0.000 0.548 86 A N 0.288 123.127 122.820 0.032 0.000 2.887 86 A HA -0.207 4.116 4.320 0.005 0.000 0.257 86 A C 0.345 178.019 177.584 0.150 0.000 1.372 86 A CA 1.063 53.147 52.037 0.078 0.000 0.879 86 A CB -1.127 17.896 19.000 0.038 0.000 1.082 86 A HN 0.059 nan 8.150 nan 0.000 0.703 87 K N -1.040 119.426 120.400 0.110 0.000 2.210 87 K HA 0.724 5.046 4.320 0.005 0.000 0.236 87 K C 1.241 177.841 176.600 0.000 0.000 1.016 87 K CA -0.462 55.892 56.287 0.112 0.000 0.913 87 K CB 0.709 33.350 32.500 0.235 0.000 1.141 87 K HN 0.262 nan 8.250 nan 0.000 0.462 88 L N 0.712 121.830 121.223 -0.175 0.000 2.529 88 L HA 0.191 4.534 4.340 0.005 0.000 0.223 88 L C 0.744 177.511 176.870 -0.172 0.000 1.113 88 L CA 0.384 55.004 54.840 -0.367 0.000 0.861 88 L CB -0.018 41.680 42.059 -0.602 0.000 1.012 88 L HN 0.472 nan 8.230 nan 0.000 0.461 89 F N -2.534 117.334 119.950 -0.136 0.000 2.849 89 F HA 0.683 5.213 4.527 0.005 0.000 0.341 89 F C -0.477 175.258 175.800 -0.108 0.000 1.185 89 F CA -1.253 56.701 58.000 -0.077 0.000 1.007 89 F CB 1.419 40.375 39.000 -0.073 0.000 1.454 89 F HN -0.421 nan 8.300 nan 0.000 0.518 90 Q N 1.692 121.518 119.800 0.045 0.000 3.605 90 Q HA 0.133 4.475 4.340 0.005 0.000 0.222 90 Q C 0.470 176.314 176.000 -0.259 0.000 0.915 90 Q CA -0.518 55.180 55.803 -0.176 0.000 0.731 90 Q CB 0.952 29.602 28.738 -0.146 0.000 1.423 90 Q HN 0.668 nan 8.270 nan 0.000 0.446 91 Q N 2.221 121.735 119.800 -0.477 0.000 2.152 91 Q HA -0.111 4.232 4.340 0.005 0.000 0.206 91 Q C 0.505 176.422 176.000 -0.139 0.000 0.985 91 Q CA 1.363 56.948 55.803 -0.363 0.000 0.863 91 Q CB -1.079 27.348 28.738 -0.519 0.000 0.904 91 Q HN 0.873 nan 8.270 nan 0.000 0.422 92 L N -0.940 120.170 121.223 -0.188 0.000 3.592 92 L HA -0.141 4.202 4.340 0.005 0.000 0.633 92 L C -0.668 176.134 176.870 -0.113 0.000 1.071 92 L CA 0.934 55.702 54.840 -0.121 0.000 1.090 92 L CB -2.611 39.370 42.059 -0.129 0.000 1.328 92 L HN 0.254 nan 8.230 nan 0.000 0.786 93 K N 2.915 123.180 120.400 -0.225 0.000 4.387 93 K HA -0.195 4.128 4.320 0.005 0.000 0.290 93 K C 0.898 177.229 176.600 -0.448 0.000 0.936 93 K CA 1.452 57.481 56.287 -0.430 0.000 0.890 93 K CB -1.169 31.148 32.500 -0.306 0.000 1.617 93 K HN 1.044 nan 8.250 nan 0.000 0.437 94 H N -3.125 115.803 119.070 -0.235 0.000 4.778 94 H HA -0.292 4.267 4.556 0.005 0.000 0.078 94 H C 1.037 176.237 175.328 -0.212 0.000 0.593 94 H CA 1.605 57.376 56.048 -0.462 0.000 1.029 94 H CB -1.824 27.656 29.762 -0.470 0.000 0.441 94 H HN 0.404 nan 8.280 nan 0.000 0.772 95 F N 2.685 122.619 119.950 -0.028 0.000 2.234 95 F HA 0.283 4.813 4.527 0.004 0.000 0.265 95 F C 0.891 176.663 175.800 -0.046 0.000 1.172 95 F CA 1.521 59.535 58.000 0.025 0.000 1.286 95 F CB 0.288 39.298 39.000 0.017 0.000 1.567 95 F HN 0.240 nan 8.300 nan 0.000 0.483 96 K N 0.724 120.660 120.400 -0.773 0.000 2.580 96 K HA 0.485 4.808 4.320 0.005 0.000 0.258 96 K C -1.988 174.372 176.600 -0.400 0.000 0.936 96 K CA -0.250 55.734 56.287 -0.504 0.000 0.852 96 K CB 0.829 33.119 32.500 -0.350 0.000 1.329 96 K HN 0.474 nan 8.250 nan 0.000 0.430 97 I N 5.159 125.689 120.570 -0.067 0.000 2.647 97 I HA 0.555 4.727 4.170 0.005 0.000 0.295 97 I C -0.719 175.493 176.117 0.157 0.000 1.078 97 I CA -1.050 60.294 61.300 0.073 0.000 1.048 97 I CB 1.949 40.041 38.000 0.153 0.000 1.239 97 I HN 0.490 nan 8.210 nan 0.000 0.421 98 I N 4.380 125.019 120.570 0.115 0.000 2.534 98 I HA 0.488 4.661 4.170 0.005 0.000 0.286 98 I C -0.332 175.753 176.117 -0.054 0.000 1.094 98 I CA -0.474 60.850 61.300 0.039 0.000 1.055 98 I CB 2.005 40.025 38.000 0.032 0.000 1.225 98 I HN 0.589 nan 8.210 nan 0.000 0.435 99 A N 5.990 128.713 122.820 -0.162 0.000 2.306 99 A HA 0.901 5.224 4.320 0.005 0.000 0.330 99 A C -1.569 175.891 177.584 -0.207 0.000 1.146 99 A CA -0.213 51.740 52.037 -0.141 0.000 0.827 99 A CB 0.876 19.674 19.000 -0.337 0.000 1.178 99 A HN 0.626 nan 8.150 nan 0.000 0.490 100 Y N 0.567 120.992 120.300 0.207 0.000 2.544 100 Y HA 0.483 5.036 4.550 0.004 0.000 0.342 100 Y C -2.311 173.688 175.900 0.164 0.000 1.062 100 Y CA -1.916 56.272 58.100 0.147 0.000 1.023 100 Y CB 2.371 40.898 38.460 0.112 0.000 1.308 100 Y HN 0.523 nan 8.280 nan 0.000 0.457 101 P HA 0.043 nan 4.420 nan 0.000 0.272 101 P C -0.884 176.430 177.300 0.023 0.000 1.240 101 P CA 0.021 63.121 63.100 0.000 0.000 0.791 101 P CB 1.030 32.703 31.700 -0.046 0.000 0.978 102 F N 1.746 121.612 119.950 -0.140 0.000 2.404 102 F HA 0.308 4.837 4.527 0.003 0.000 0.358 102 F C 0.069 175.621 175.800 -0.412 0.000 1.120 102 F CA -0.632 57.243 58.000 -0.209 0.000 1.144 102 F CB 0.283 39.162 39.000 -0.202 0.000 1.133 102 F HN 0.038 nan 8.300 nan 0.000 0.495 103 I N 6.645 126.722 120.570 -0.821 0.000 2.287 103 I HA 0.085 4.258 4.170 0.005 0.000 0.290 103 I C -0.065 175.750 176.117 -0.504 0.000 1.069 103 I CA -0.656 60.266 61.300 -0.630 0.000 1.237 103 I CB 0.036 37.533 38.000 -0.839 0.000 1.418 103 I HN 0.374 nan 8.210 nan 0.000 0.481 104 H N 6.631 125.718 119.070 0.029 0.000 3.291 104 H HA 0.559 5.121 4.556 0.009 0.000 0.256 104 H C 0.055 175.392 175.328 0.015 0.000 1.315 104 H CA -0.137 55.995 56.048 0.140 0.000 1.521 104 H CB -0.000 29.862 29.762 0.167 0.000 1.621 104 H HN 0.622 nan 8.280 nan 0.000 0.498 105 A N 5.217 128.051 122.820 0.024 0.000 2.555 105 A HA 0.412 4.735 4.320 0.005 0.000 0.297 105 A C -2.617 174.942 177.584 -0.041 0.000 1.060 105 A CA -1.289 50.747 52.037 -0.001 0.000 0.710 105 A CB 1.790 20.776 19.000 -0.024 0.000 1.282 105 A HN 0.298 nan 8.150 nan 0.000 0.399 106 P HA 0.382 nan 4.420 nan 0.000 0.277 106 P C -0.677 176.584 177.300 -0.065 0.000 1.271 106 P CA -0.215 62.872 63.100 -0.022 0.000 0.795 106 P CB 0.724 32.429 31.700 0.009 0.000 1.101 107 N N -1.743 116.907 118.700 -0.083 0.000 2.604 107 N HA 0.278 5.021 4.740 0.005 0.000 0.297 107 N C 1.334 176.750 175.510 -0.156 0.000 1.266 107 N CA -0.561 52.389 53.050 -0.167 0.000 0.961 107 N CB -0.850 37.481 38.487 -0.260 0.000 1.166 107 N HN 0.401 nan 8.380 nan 0.000 0.601 108 G N -1.472 107.154 108.800 -0.290 0.000 2.708 108 G HA2 -0.095 3.868 3.960 0.005 0.000 0.210 108 G HA3 -0.095 3.868 3.960 0.005 0.000 0.210 108 G C 0.427 175.273 174.900 -0.091 0.000 1.141 108 G CA 0.021 44.995 45.100 -0.211 0.000 0.788 108 G HN 0.549 nan 8.290 nan 0.000 0.531 109 F N -0.287 119.569 119.950 -0.157 0.000 2.743 109 F HA 0.097 4.626 4.527 0.004 0.000 0.297 109 F C 2.511 178.271 175.800 -0.067 0.000 1.131 109 F CA 0.404 58.323 58.000 -0.136 0.000 1.426 109 F CB 0.680 39.588 39.000 -0.154 0.000 1.116 109 F HN 0.102 nan 8.300 nan 0.000 0.583 110 T N -2.083 112.548 114.554 0.127 0.000 3.138 110 T HA -0.007 4.346 4.350 0.005 0.000 0.245 110 T C 0.208 174.943 174.700 0.060 0.000 0.982 110 T CA 0.025 62.171 62.100 0.077 0.000 1.134 110 T CB 0.140 69.041 68.868 0.055 0.000 1.032 110 T HN -0.132 nan 8.240 nan 0.000 0.442 111 Q N 2.311 122.132 119.800 0.036 0.000 2.278 111 Q HA 0.401 4.744 4.340 0.005 0.000 0.257 111 Q C -0.930 175.092 176.000 0.038 0.000 0.928 111 Q CA -0.354 55.465 55.803 0.027 0.000 0.932 111 Q CB 0.657 29.395 28.738 -0.001 0.000 1.221 111 Q HN 0.036 nan 8.270 nan 0.000 0.434 112 N N 2.583 121.322 118.700 0.064 0.000 2.530 112 N HA 0.330 5.073 4.740 0.005 0.000 0.277 112 N C -1.273 174.243 175.510 0.009 0.000 1.168 112 N CA -0.304 52.807 53.050 0.102 0.000 0.979 112 N CB 0.588 39.169 38.487 0.156 0.000 1.141 112 N HN 0.522 nan 8.380 nan 0.000 0.459 113 L N 0.881 122.051 121.223 -0.090 0.000 2.326 113 L HA 0.312 4.655 4.340 0.005 0.000 0.278 113 L C 1.077 177.893 176.870 -0.091 0.000 1.092 113 L CA -0.462 54.184 54.840 -0.324 0.000 0.810 113 L CB 0.585 41.987 42.059 -1.095 0.000 1.153 113 L HN 0.602 nan 8.230 nan 0.000 0.439 114 T N -0.798 113.705 114.554 -0.085 0.000 2.898 114 T HA 0.271 4.624 4.350 0.005 0.000 0.301 114 T C 1.463 176.141 174.700 -0.035 0.000 1.049 114 T CA -0.201 61.886 62.100 -0.021 0.000 1.095 114 T CB 1.151 69.985 68.868 -0.056 0.000 0.976 114 T HN 0.720 nan 8.240 nan 0.000 0.539 115 G N 1.365 110.051 108.800 -0.190 0.000 2.513 115 G HA2 -0.247 3.715 3.960 0.005 0.000 0.219 115 G HA3 -0.247 3.715 3.960 0.005 0.000 0.219 115 G C 1.775 176.397 174.900 -0.463 0.000 1.160 115 G CA 1.615 46.212 45.100 -0.837 0.000 0.767 115 G HN 1.149 nan 8.290 nan 0.000 0.571 116 K N 0.345 120.581 120.400 -0.274 0.000 2.001 116 K HA -0.188 4.135 4.320 0.005 0.000 0.214 116 K C 2.433 178.982 176.600 -0.085 0.000 1.050 116 K CA 2.153 58.358 56.287 -0.137 0.000 0.934 116 K CB -1.132 31.309 32.500 -0.097 0.000 0.718 116 K HN 0.571 nan 8.250 nan 0.000 0.443 117 Q N -1.612 118.122 119.800 -0.110 0.000 2.197 117 Q HA -0.180 4.163 4.340 0.005 0.000 0.207 117 Q C 2.183 178.103 176.000 -0.134 0.000 0.984 117 Q CA 1.789 57.503 55.803 -0.148 0.000 0.869 117 Q CB -0.288 28.318 28.738 -0.220 0.000 0.906 117 Q HN 0.804 nan 8.270 nan 0.000 0.426 118 W N 1.129 122.354 121.300 -0.125 0.000 2.358 118 W HA -0.174 4.489 4.660 0.005 0.000 0.303 118 W C 2.425 178.933 176.519 -0.019 0.000 1.208 118 W CA 1.086 58.384 57.345 -0.078 0.000 1.274 118 W CB 0.020 29.456 29.460 -0.040 0.000 1.138 118 W HN 0.079 nan 8.180 nan 0.000 0.515 119 K N 0.198 120.718 120.400 0.200 0.000 2.063 119 K HA -0.257 4.066 4.320 0.005 0.000 0.208 119 K C 2.131 178.747 176.600 0.028 0.000 1.048 119 K CA 1.507 57.852 56.287 0.097 0.000 0.928 119 K CB -0.357 32.177 32.500 0.056 0.000 0.713 119 K HN 0.060 nan 8.250 nan 0.000 0.442 120 Q N 0.317 120.119 119.800 0.003 0.000 2.224 120 Q HA -0.141 4.202 4.340 0.005 0.000 0.203 120 Q C 2.029 178.017 176.000 -0.020 0.000 0.970 120 Q CA 0.962 56.746 55.803 -0.032 0.000 0.865 120 Q CB 0.049 28.746 28.738 -0.069 0.000 0.922 120 Q HN 0.314 nan 8.270 nan 0.000 0.445 121 L N -0.195 121.037 121.223 0.015 0.000 2.217 121 L HA 0.034 4.377 4.340 0.005 0.000 0.211 121 L C 1.976 178.955 176.870 0.182 0.000 1.107 121 L CA 1.869 56.745 54.840 0.059 0.000 0.783 121 L CB -0.652 41.413 42.059 0.011 0.000 0.919 121 L HN 0.132 nan 8.230 nan 0.000 0.442 122 G N -0.710 108.131 108.800 0.069 0.000 2.402 122 G HA2 -0.295 3.668 3.960 0.005 0.000 0.216 122 G HA3 -0.295 3.668 3.960 0.005 0.000 0.216 122 G C 1.690 176.545 174.900 -0.074 0.000 1.162 122 G CA 0.741 45.628 45.100 -0.355 0.000 0.777 122 G HN 0.421 nan 8.290 nan 0.000 0.539 123 K N 0.081 120.452 120.400 -0.047 0.000 2.097 123 K HA -0.029 4.294 4.320 0.005 0.000 0.206 123 K C 2.447 179.037 176.600 -0.017 0.000 1.049 123 K CA 1.278 57.542 56.287 -0.038 0.000 0.933 123 K CB -0.118 32.356 32.500 -0.042 0.000 0.717 123 K HN 0.220 nan 8.250 nan 0.000 0.442 124 V N 1.360 121.275 119.914 0.002 0.000 2.488 124 V HA -0.170 3.953 4.120 0.005 0.000 0.246 124 V C 2.267 178.379 176.094 0.031 0.000 1.046 124 V CA 0.831 63.137 62.300 0.010 0.000 1.053 124 V CB -0.289 31.538 31.823 0.008 0.000 0.679 124 V HN 0.342 nan 8.190 nan 0.000 0.458 125 L N 0.256 121.512 121.223 0.055 0.000 2.131 125 L HA -0.116 4.227 4.340 0.005 0.000 0.210 125 L C 2.619 179.433 176.870 -0.094 0.000 1.092 125 L CA 1.782 56.608 54.840 -0.024 0.000 0.759 125 L CB -0.998 41.108 42.059 0.078 0.000 0.903 125 L HN 0.346 nan 8.230 nan 0.000 0.435 126 R N 0.117 120.650 120.500 0.055 0.000 2.062 126 R HA -0.121 4.221 4.340 0.005 0.000 0.229 126 R C 2.246 178.537 176.300 -0.015 0.000 1.128 126 R CA 1.382 57.447 56.100 -0.058 0.000 0.960 126 R CB -0.368 29.780 30.300 -0.253 0.000 0.855 126 R HN 0.368 nan 8.270 nan 0.000 0.432 127 Q N -0.113 119.678 119.800 -0.014 0.000 2.045 127 Q HA -0.188 4.155 4.340 0.005 0.000 0.206 127 Q C 2.144 178.170 176.000 0.042 0.000 0.991 127 Q CA 2.342 58.145 55.803 -0.000 0.000 0.851 127 Q CB -0.348 28.382 28.738 -0.013 0.000 0.911 127 Q HN 0.361 nan 8.270 nan 0.000 0.418 128 I N -0.149 120.457 120.570 0.060 0.000 2.118 128 I HA -0.341 3.832 4.170 0.005 0.000 0.241 128 I C 2.038 178.298 176.117 0.240 0.000 1.070 128 I CA 1.657 63.030 61.300 0.122 0.000 1.327 128 I CB -0.568 37.540 38.000 0.180 0.000 1.034 128 I HN 0.337 nan 8.210 nan 0.000 0.405 129 H N 0.041 119.205 119.070 0.156 0.000 2.518 129 H HA -0.075 4.484 4.556 0.005 0.000 0.289 129 H C 1.352 176.734 175.328 0.091 0.000 1.051 129 H CA 0.389 56.530 56.048 0.155 0.000 1.280 129 H CB 0.262 30.157 29.762 0.222 0.000 1.380 129 H HN 0.309 nan 8.280 nan 0.000 0.566 130 E N 0.405 120.704 120.200 0.165 0.000 2.481 130 E HA 0.062 4.415 4.350 0.005 0.000 0.198 130 E C 0.154 176.791 176.600 0.063 0.000 1.027 130 E CA 0.107 56.557 56.400 0.083 0.000 0.900 130 E CB 0.604 30.321 29.700 0.027 0.000 0.993 130 E HN 0.121 nan 8.360 nan 0.000 0.482 131 T N 1.344 115.943 114.554 0.075 0.000 2.752 131 T HA 0.090 4.443 4.350 0.005 0.000 0.295 131 T C 0.211 174.941 174.700 0.050 0.000 0.923 131 T CA 0.255 62.382 62.100 0.045 0.000 1.112 131 T CB 0.735 69.622 68.868 0.031 0.000 0.884 131 T HN -0.099 nan 8.240 nan 0.000 0.525 132 S N 3.143 118.864 115.700 0.035 0.000 2.562 132 S HA 0.274 4.746 4.470 0.005 0.000 0.281 132 S C -0.045 174.575 174.600 0.034 0.000 1.333 132 S CA -0.712 57.509 58.200 0.036 0.000 1.052 132 S CB 0.232 63.447 63.200 0.025 0.000 0.884 132 S HN 0.471 nan 8.310 nan 0.000 0.506 133 V N 7.305 127.244 119.914 0.041 0.000 2.398 133 V HA 0.370 4.492 4.120 0.005 0.000 0.286 133 V C -2.288 173.826 176.094 0.032 0.000 1.026 133 V CA -2.206 60.117 62.300 0.039 0.000 0.868 133 V CB 1.063 32.918 31.823 0.053 0.000 0.982 133 V HN 0.732 nan 8.190 nan 0.000 0.443 134 P HA 0.064 nan 4.420 nan 0.000 0.258 134 P C 0.907 178.223 177.300 0.026 0.000 1.172 134 P CA 0.133 63.247 63.100 0.024 0.000 0.762 134 P CB 0.360 32.073 31.700 0.022 0.000 0.764 135 I N 2.788 123.372 120.570 0.023 0.000 2.367 135 I HA -0.347 3.826 4.170 0.005 0.000 0.256 135 I C 2.229 178.361 176.117 0.025 0.000 1.132 135 I CA 2.241 63.555 61.300 0.023 0.000 1.397 135 I CB -1.029 36.982 38.000 0.018 0.000 1.074 135 I HN 0.397 nan 8.210 nan 0.000 0.435 136 S N 0.539 116.253 115.700 0.025 0.000 2.345 136 S HA -0.068 4.405 4.470 0.005 0.000 0.219 136 S C 2.095 176.713 174.600 0.031 0.000 1.031 136 S CA 0.900 59.116 58.200 0.026 0.000 0.984 136 S CB -0.798 62.417 63.200 0.025 0.000 0.874 136 S HN 0.441 nan 8.310 nan 0.000 0.451 137 I N 1.645 122.234 120.570 0.032 0.000 2.493 137 I HA -0.149 4.024 4.170 0.005 0.000 0.254 137 I C 2.884 179.026 176.117 0.043 0.000 1.160 137 I CA 1.100 62.421 61.300 0.036 0.000 1.445 137 I CB -0.405 37.615 38.000 0.032 0.000 1.086 137 I HN 0.454 nan 8.210 nan 0.000 0.433 138 Q N 0.342 120.167 119.800 0.042 0.000 2.226 138 Q HA -0.235 4.108 4.340 0.005 0.000 0.204 138 Q C 1.783 177.811 176.000 0.047 0.000 0.975 138 Q CA 1.147 56.979 55.803 0.048 0.000 0.866 138 Q CB -0.059 28.705 28.738 0.043 0.000 0.915 138 Q HN 0.618 nan 8.270 nan 0.000 0.440 139 Q N -0.430 119.394 119.800 0.039 0.000 2.444 139 Q HA -0.042 4.301 4.340 0.005 0.000 0.206 139 Q C 1.334 177.358 176.000 0.041 0.000 0.948 139 Q CA 0.408 56.233 55.803 0.037 0.000 0.946 139 Q CB 0.390 29.146 28.738 0.030 0.000 1.027 139 Q HN 0.408 nan 8.270 nan 0.000 0.513 140 Q N -0.414 119.414 119.800 0.047 0.000 2.402 140 Q HA 0.184 4.527 4.340 0.005 0.000 0.231 140 Q C 0.252 176.286 176.000 0.056 0.000 0.888 140 Q CA -0.018 55.815 55.803 0.050 0.000 0.938 140 Q CB 0.829 29.598 28.738 0.051 0.000 1.086 140 Q HN 0.307 nan 8.270 nan 0.000 0.543 141 L N 2.977 124.237 121.223 0.062 0.000 2.439 141 L HA 0.150 4.493 4.340 0.005 0.000 0.269 141 L C 0.602 177.518 176.870 0.076 0.000 1.179 141 L CA -0.219 54.665 54.840 0.073 0.000 0.828 141 L CB 0.425 42.535 42.059 0.084 0.000 1.106 141 L HN 0.135 nan 8.230 nan 0.000 0.467 142 R N 1.613 122.161 120.500 0.079 0.000 2.582 142 R HA 0.464 4.807 4.340 0.005 0.000 0.271 142 R C -1.135 175.231 176.300 0.111 0.000 1.078 142 R CA -0.867 55.283 56.100 0.083 0.000 1.127 142 R CB 0.527 30.871 30.300 0.074 0.000 1.038 142 R HN 0.290 nan 8.270 nan 0.000 0.500 143 K N 1.011 121.484 120.400 0.122 0.000 2.207 143 K HA 0.141 4.464 4.320 0.005 0.000 0.255 143 K C -0.940 175.775 176.600 0.191 0.000 0.941 143 K CA -0.935 55.468 56.287 0.193 0.000 0.825 143 K CB 1.684 34.285 32.500 0.169 0.000 1.119 143 K HN 0.560 nan 8.250 nan 0.000 0.430 144 E N 3.207 123.551 120.200 0.240 0.000 2.161 144 E HA 0.014 4.366 4.350 0.005 0.000 0.263 144 E C 0.164 176.809 176.600 0.075 0.000 1.185 144 E CA 0.220 56.636 56.400 0.027 0.000 0.938 144 E CB -0.215 29.338 29.700 -0.246 0.000 1.023 144 E HN 0.633 nan 8.360 nan 0.000 0.433 145 I N 1.174 121.775 120.570 0.051 0.000 4.082 145 I HA 0.229 4.402 4.170 0.005 0.000 0.337 145 I C -0.497 175.788 176.117 0.280 0.000 1.352 145 I CA -0.602 60.811 61.300 0.188 0.000 1.097 145 I CB -0.156 37.931 38.000 0.146 0.000 1.048 145 I HN 0.424 nan 8.210 nan 0.000 0.393 146 Y N 0.858 121.229 120.300 0.117 0.000 3.790 146 Y HA -0.242 4.311 4.550 0.005 0.000 0.226 146 Y C 1.064 177.044 175.900 0.133 0.000 1.257 146 Y CA 0.649 58.818 58.100 0.115 0.000 1.765 146 Y CB -2.521 35.916 38.460 -0.039 0.000 1.552 146 Y HN 0.456 nan 8.280 nan 0.000 0.650 147 S N 2.648 118.463 115.700 0.192 0.000 2.784 147 S HA 0.021 4.493 4.470 0.005 0.000 0.322 147 S C -0.414 174.268 174.600 0.137 0.000 1.234 147 S CA -0.388 57.882 58.200 0.116 0.000 1.064 147 S CB 0.690 63.903 63.200 0.021 0.000 0.787 147 S HN 0.352 nan 8.310 nan 0.000 0.506 148 P HA 0.049 nan 4.420 nan 0.000 0.253 148 P C 0.894 178.217 177.300 0.038 0.000 1.281 148 P CA -0.006 63.157 63.100 0.105 0.000 0.792 148 P CB 0.124 31.873 31.700 0.081 0.000 1.193 149 K N 0.799 121.166 120.400 -0.054 0.000 1.969 149 K HA -0.200 4.123 4.320 0.005 0.000 0.223 149 K C 1.694 178.210 176.600 -0.140 0.000 1.048 149 K CA 2.011 58.174 56.287 -0.206 0.000 0.983 149 K CB -0.972 31.244 32.500 -0.473 0.000 0.738 149 K HN -0.007 nan 8.250 nan 0.000 0.446 150 W N 0.786 122.084 121.300 -0.003 0.000 2.262 150 W HA -0.308 4.355 4.660 0.005 0.000 0.331 150 W C 2.522 179.004 176.519 -0.061 0.000 1.315 150 W CA 1.777 59.103 57.345 -0.030 0.000 1.302 150 W CB -0.359 29.097 29.460 -0.006 0.000 1.128 150 W HN 0.288 nan 8.180 nan 0.000 0.482 151 R N -0.017 120.610 120.500 0.211 0.000 2.091 151 R HA -0.167 4.176 4.340 0.005 0.000 0.238 151 R C 1.884 178.182 176.300 -0.004 0.000 1.136 151 R CA 1.852 58.013 56.100 0.101 0.000 0.959 151 R CB -0.682 29.688 30.300 0.118 0.000 0.856 151 R HN 0.372 nan 8.270 nan 0.000 0.437 152 E N 0.414 120.608 120.200 -0.011 0.000 2.153 152 E HA -0.164 4.189 4.350 0.005 0.000 0.194 152 E C 1.847 178.370 176.600 -0.128 0.000 0.988 152 E CA 0.837 57.202 56.400 -0.058 0.000 0.811 152 E CB 0.007 29.681 29.700 -0.043 0.000 0.746 152 E HN 0.272 nan 8.360 nan 0.000 0.466 153 I N 0.433 120.919 120.570 -0.140 0.000 2.439 153 I HA -0.146 4.027 4.170 0.005 0.000 0.251 153 I C 2.273 177.981 176.117 -0.683 0.000 1.139 153 I CA 0.865 62.005 61.300 -0.267 0.000 1.438 153 I CB -0.989 36.940 38.000 -0.118 0.000 1.085 153 I HN -0.008 nan 8.210 nan 0.000 0.427 154 V N 0.920 120.545 119.914 -0.482 0.000 2.591 154 V HA -0.127 3.996 4.120 0.005 0.000 0.249 154 V C 2.660 178.400 176.094 -0.591 0.000 1.053 154 V CA 1.214 63.183 62.300 -0.551 0.000 1.068 154 V CB -0.630 31.126 31.823 -0.112 0.000 0.689 154 V HN 0.308 nan 8.190 nan 0.000 0.462 155 R N 0.826 120.979 120.500 -0.577 0.000 2.092 155 R HA -0.116 4.227 4.340 0.005 0.000 0.231 155 R C 2.387 178.409 176.300 -0.464 0.000 1.119 155 R CA 1.519 57.098 56.100 -0.867 0.000 0.970 155 R CB -0.474 29.646 30.300 -0.301 0.000 0.864 155 R HN 0.600 nan 8.270 nan 0.000 0.440 156 S N -0.092 115.495 115.700 -0.188 0.000 2.653 156 S HA -0.050 4.423 4.470 0.005 0.000 0.233 156 S C 1.044 175.870 174.600 0.376 0.000 0.970 156 S CA 0.614 58.862 58.200 0.079 0.000 0.947 156 S CB -0.148 63.117 63.200 0.107 0.000 0.771 156 S HN 0.162 nan 8.310 nan 0.000 0.538 157 F N 0.187 120.037 119.950 -0.167 0.000 2.653 157 F HA 0.382 4.912 4.527 0.005 0.000 0.288 157 F C 1.783 177.598 175.800 0.026 0.000 1.121 157 F CA -1.433 56.487 58.000 -0.134 0.000 1.384 157 F CB -1.176 37.685 39.000 -0.233 0.000 1.115 157 F HN 0.240 nan 8.300 nan 0.000 0.599 158 Y N 0.633 121.149 120.300 0.360 0.000 2.114 158 Y HA -0.368 4.185 4.550 0.005 0.000 0.282 158 Y C 2.455 178.494 175.900 0.232 0.000 1.165 158 Y CA 1.457 59.767 58.100 0.349 0.000 1.148 158 Y CB -0.614 38.014 38.460 0.280 0.000 0.972 158 Y HN 0.140 nan 8.280 nan 0.000 0.504 159 N N 0.571 119.472 118.700 0.335 0.000 2.142 159 N HA -0.214 4.529 4.740 0.005 0.000 0.186 159 N C 1.589 177.181 175.510 0.136 0.000 1.023 159 N CA 1.080 54.255 53.050 0.209 0.000 0.852 159 N CB -0.329 38.259 38.487 0.168 0.000 0.998 159 N HN 0.097 nan 8.380 nan 0.000 0.424 160 Q N -0.113 119.747 119.800 0.100 0.000 2.591 160 Q HA 0.130 4.473 4.340 0.005 0.000 0.219 160 Q C -0.615 175.372 176.000 -0.021 0.000 0.981 160 Q CA 0.570 56.373 55.803 -0.000 0.000 0.945 160 Q CB -0.278 28.391 28.738 -0.114 0.000 0.985 160 Q HN 0.575 nan 8.270 nan 0.000 0.542 161 I N 0.904 121.504 120.570 0.049 0.000 2.337 161 I HA 0.408 4.581 4.170 0.005 0.000 0.285 161 I C -0.298 175.873 176.117 0.090 0.000 1.041 161 I CA -0.791 60.544 61.300 0.060 0.000 1.199 161 I CB 1.010 39.077 38.000 0.112 0.000 1.370 161 I HN -0.103 nan 8.210 nan 0.000 0.470 162 E N 5.066 125.317 120.200 0.085 0.000 2.413 162 E HA 0.387 4.740 4.350 0.005 0.000 0.277 162 E C -1.709 174.996 176.600 0.175 0.000 0.958 162 E CA -0.729 55.739 56.400 0.113 0.000 0.779 162 E CB 1.733 31.480 29.700 0.078 0.000 1.278 162 E HN 0.278 nan 8.360 nan 0.000 0.456 163 F N 3.232 123.186 119.950 0.007 0.000 2.464 163 F HA 0.355 4.885 4.527 0.005 0.000 0.353 163 F C -0.586 175.211 175.800 -0.005 0.000 1.191 163 F CA -0.965 57.035 58.000 -0.000 0.000 1.147 163 F CB 0.151 39.153 39.000 0.003 0.000 1.294 163 F HN 0.371 nan 8.300 nan 0.000 0.583 164 D N 5.047 125.348 120.400 -0.165 0.000 2.461 164 D HA 0.192 4.835 4.640 0.005 0.000 0.240 164 D C 0.897 176.982 176.300 -0.358 0.000 1.094 164 D CA -0.342 53.487 54.000 -0.284 0.000 0.868 164 D CB 0.351 41.078 40.800 -0.120 0.000 1.062 164 D HN 0.436 nan 8.370 nan 0.000 0.530 165 N N 1.786 120.143 118.700 -0.571 0.000 2.202 165 N HA -0.215 4.528 4.740 0.005 0.000 0.197 165 N C 0.687 176.096 175.510 -0.168 0.000 0.995 165 N CA 1.007 53.825 53.050 -0.387 0.000 0.894 165 N CB -0.131 38.174 38.487 -0.304 0.000 1.010 165 N HN 0.302 nan 8.380 nan 0.000 0.453 166 S N 0.919 116.532 115.700 -0.144 0.000 2.906 166 S HA 0.025 4.498 4.470 0.005 0.000 0.234 166 S C 0.725 175.285 174.600 -0.066 0.000 0.973 166 S CA -0.114 58.033 58.200 -0.088 0.000 1.036 166 S CB 0.112 63.263 63.200 -0.081 0.000 0.798 166 S HN 0.258 nan 8.310 nan 0.000 0.498 167 D N 2.039 122.409 120.400 -0.050 0.000 1.821 167 D HA 0.171 4.814 4.640 0.005 0.000 0.307 167 D C 0.317 176.600 176.300 -0.029 0.000 1.054 167 D CA 0.709 54.697 54.000 -0.020 0.000 0.832 167 D CB 0.105 40.934 40.800 0.049 0.000 1.150 167 D HN 0.363 nan 8.370 nan 0.000 0.407 168 D N -2.336 118.057 120.400 -0.012 0.000 3.151 168 D HA -0.050 4.593 4.640 0.005 0.000 0.281 168 D C -0.083 176.199 176.300 -0.031 0.000 1.014 168 D CA -0.329 53.653 54.000 -0.030 0.000 0.737 168 D CB 0.235 40.999 40.800 -0.059 0.000 2.023 168 D HN -0.150 nan 8.370 nan 0.000 0.481 169 K N 1.246 121.628 120.400 -0.031 0.000 2.127 169 K HA -0.019 4.304 4.320 0.005 0.000 0.208 169 K C 1.776 178.332 176.600 -0.074 0.000 1.047 169 K CA 1.686 57.954 56.287 -0.032 0.000 0.927 169 K CB -0.336 32.149 32.500 -0.025 0.000 0.716 169 K HN 0.507 nan 8.250 nan 0.000 0.450 170 L N -0.504 120.650 121.223 -0.116 0.000 2.127 170 L HA -0.116 4.227 4.340 0.005 0.000 0.203 170 L C 1.626 178.319 176.870 -0.295 0.000 1.080 170 L CA 1.312 56.019 54.840 -0.221 0.000 0.768 170 L CB -0.269 41.667 42.059 -0.205 0.000 0.924 170 L HN 0.211 nan 8.230 nan 0.000 0.444 171 T N 0.084 114.523 114.554 -0.191 0.000 2.867 171 T HA -0.103 4.250 4.350 0.005 0.000 0.268 171 T C 1.858 176.508 174.700 -0.083 0.000 1.057 171 T CA 1.068 63.071 62.100 -0.161 0.000 1.136 171 T CB -0.193 68.608 68.868 -0.112 0.000 0.874 171 T HN 0.497 nan 8.240 nan 0.000 0.466 172 A N 1.864 124.652 122.820 -0.053 0.000 1.845 172 A HA 0.101 4.424 4.320 0.005 0.000 0.215 172 A C 2.703 180.279 177.584 -0.014 0.000 1.195 172 A CA 2.006 54.044 52.037 0.000 0.000 0.616 172 A CB -1.423 17.589 19.000 0.019 0.000 0.832 172 A HN 0.490 nan 8.150 nan 0.000 0.443 173 A N -0.962 121.821 122.820 -0.062 0.000 1.881 173 A HA -0.230 4.093 4.320 0.005 0.000 0.219 173 A C 2.105 179.722 177.584 0.056 0.000 1.215 173 A CA 2.165 54.198 52.037 -0.006 0.000 0.648 173 A CB -1.031 17.921 19.000 -0.080 0.000 0.832 173 A HN 0.837 nan 8.150 nan 0.000 0.455 174 F N 0.785 120.491 119.950 -0.407 0.000 2.046 174 F HA -0.216 4.314 4.527 0.005 0.000 0.297 174 F C 2.269 178.117 175.800 0.080 0.000 1.123 174 F CA 2.421 60.318 58.000 -0.171 0.000 1.199 174 F CB -0.335 38.398 39.000 -0.445 0.000 0.972 174 F HN 0.177 nan 8.300 nan 0.000 0.474 175 K N -0.214 120.218 120.400 0.054 0.000 2.089 175 K HA -0.240 4.083 4.320 0.005 0.000 0.210 175 K C 2.436 179.061 176.600 0.041 0.000 1.048 175 K CA 1.636 57.930 56.287 0.012 0.000 0.926 175 K CB -0.666 31.866 32.500 0.052 0.000 0.714 175 K HN 0.353 nan 8.250 nan 0.000 0.448 176 S N 0.853 116.592 115.700 0.064 0.000 2.361 176 S HA -0.196 4.277 4.470 0.005 0.000 0.214 176 S C 1.763 176.425 174.600 0.103 0.000 1.034 176 S CA 1.156 59.401 58.200 0.074 0.000 1.025 176 S CB -0.562 62.689 63.200 0.085 0.000 0.996 176 S HN 0.324 nan 8.310 nan 0.000 0.422 177 F N 1.081 121.051 119.950 0.033 0.000 2.106 177 F HA -0.215 4.315 4.527 0.005 0.000 0.299 177 F C 1.915 177.687 175.800 -0.046 0.000 1.082 177 F CA 2.206 60.217 58.000 0.018 0.000 1.244 177 F CB -0.668 38.425 39.000 0.156 0.000 0.997 177 F HN 0.412 nan 8.300 nan 0.000 0.486 178 F N 0.895 120.788 119.950 -0.094 0.000 2.171 178 F HA -0.231 4.298 4.527 0.005 0.000 0.300 178 F C 2.030 177.782 175.800 -0.080 0.000 1.090 178 F CA 2.228 60.145 58.000 -0.138 0.000 1.293 178 F CB -0.656 38.137 39.000 -0.345 0.000 1.013 178 F HN -0.042 nan 8.300 nan 0.000 0.486 179 N N -0.362 118.387 118.700 0.082 0.000 2.207 179 N HA -0.166 4.577 4.740 0.005 0.000 0.182 179 N C 1.527 176.959 175.510 -0.130 0.000 1.020 179 N CA 0.830 53.890 53.050 0.016 0.000 0.858 179 N CB -0.378 38.137 38.487 0.046 0.000 0.991 179 N HN 0.154 nan 8.380 nan 0.000 0.427 180 Q N 0.547 120.232 119.800 -0.192 0.000 2.561 180 Q HA 0.060 4.403 4.340 0.005 0.000 0.217 180 Q C -0.432 175.315 176.000 -0.422 0.000 0.980 180 Q CA 1.025 56.657 55.803 -0.286 0.000 0.927 180 Q CB -0.111 28.437 28.738 -0.315 0.000 0.980 180 Q HN 0.295 nan 8.270 nan 0.000 0.525 181 N N -1.635 116.803 118.700 -0.436 0.000 2.361 181 N HA 0.008 4.751 4.740 0.005 0.000 0.253 181 N C -0.031 175.304 175.510 -0.291 0.000 1.413 181 N CA 0.444 53.231 53.050 -0.438 0.000 0.821 181 N CB 0.446 38.444 38.487 -0.813 0.000 1.380 181 N HN 0.051 nan 8.380 nan 0.000 0.493 182 S N 0.980 116.539 115.700 -0.235 0.000 2.368 182 S HA -0.100 4.372 4.470 0.005 0.000 0.225 182 S C 2.083 176.635 174.600 -0.080 0.000 1.030 182 S CA 1.632 59.742 58.200 -0.150 0.000 0.999 182 S CB 0.163 63.286 63.200 -0.129 0.000 0.844 182 S HN 0.413 nan 8.310 nan 0.000 0.459 183 A N 1.957 124.696 122.820 -0.135 0.000 1.859 183 A HA 0.070 4.393 4.320 0.005 0.000 0.217 183 A C 2.583 180.186 177.584 0.032 0.000 1.198 183 A CA 2.350 54.324 52.037 -0.105 0.000 0.629 183 A CB -1.754 17.182 19.000 -0.105 0.000 0.830 183 A HN 0.917 nan 8.150 nan 0.000 0.446 184 A N -0.070 122.803 122.820 0.089 0.000 1.884 184 A HA -0.200 4.123 4.320 0.005 0.000 0.219 184 A C 2.167 179.969 177.584 0.364 0.000 1.197 184 A CA 1.880 54.087 52.037 0.283 0.000 0.637 184 A CB -0.807 18.431 19.000 0.397 0.000 0.827 184 A HN 0.557 nan 8.150 nan 0.000 0.450 185 I N -1.397 119.340 120.570 0.278 0.000 2.099 185 I HA -0.312 3.861 4.170 0.005 0.000 0.239 185 I C 2.498 178.813 176.117 0.329 0.000 1.066 185 I CA 1.843 63.312 61.300 0.282 0.000 1.324 185 I CB -1.047 37.033 38.000 0.134 0.000 1.037 185 I HN 0.479 nan 8.210 nan 0.000 0.401 186 H N 0.358 119.520 119.070 0.153 0.000 2.357 186 H HA -0.251 4.308 4.556 0.005 0.000 0.296 186 H C 2.492 177.913 175.328 0.156 0.000 1.108 186 H CA 1.928 58.061 56.048 0.142 0.000 1.273 186 H CB -0.189 29.548 29.762 -0.041 0.000 1.367 186 H HN 0.306 nan 8.280 nan 0.000 0.498 187 R N 1.025 121.685 120.500 0.267 0.000 2.073 187 R HA -0.127 4.216 4.340 0.005 0.000 0.234 187 R C 2.533 179.031 176.300 0.330 0.000 1.134 187 R CA 1.084 57.305 56.100 0.202 0.000 0.952 187 R CB -0.249 30.080 30.300 0.049 0.000 0.850 187 R HN 0.229 nan 8.270 nan 0.000 0.433 188 L N 0.083 121.569 121.223 0.438 0.000 2.013 188 L HA -0.219 4.124 4.340 0.005 0.000 0.212 188 L C 2.501 179.527 176.870 0.260 0.000 1.073 188 L CA 1.261 56.336 54.840 0.391 0.000 0.753 188 L CB -0.400 41.786 42.059 0.212 0.000 0.890 188 L HN 0.136 nan 8.230 nan 0.000 0.432 189 V N -0.340 119.711 119.914 0.229 0.000 2.270 189 V HA -0.278 3.845 4.120 0.005 0.000 0.245 189 V C 2.093 178.286 176.094 0.165 0.000 1.043 189 V CA 1.955 64.367 62.300 0.186 0.000 1.014 189 V CB -0.408 31.538 31.823 0.206 0.000 0.645 189 V HN 0.455 nan 8.190 nan 0.000 0.447 190 D N -0.483 120.019 120.400 0.170 0.000 2.178 190 D HA -0.135 4.508 4.640 0.005 0.000 0.201 190 D C 2.149 178.505 176.300 0.093 0.000 0.980 190 D CA 1.818 55.895 54.000 0.128 0.000 0.842 190 D CB -0.095 40.778 40.800 0.122 0.000 0.948 190 D HN 0.428 nan 8.370 nan 0.000 0.472 191 T N -0.408 114.204 114.554 0.096 0.000 2.894 191 T HA -0.081 4.272 4.350 0.005 0.000 0.258 191 T C 1.989 176.668 174.700 -0.035 0.000 1.043 191 T CA 0.834 62.931 62.100 -0.006 0.000 1.141 191 T CB -0.051 68.785 68.868 -0.052 0.000 0.873 191 T HN -0.007 nan 8.240 nan 0.000 0.449 192 S N 0.649 116.371 115.700 0.037 0.000 2.442 192 S HA -0.118 4.355 4.470 0.005 0.000 0.236 192 S C 2.016 176.739 174.600 0.205 0.000 1.007 192 S CA 1.293 59.531 58.200 0.063 0.000 0.965 192 S CB -0.139 63.084 63.200 0.038 0.000 0.773 192 S HN 0.501 nan 8.310 nan 0.000 0.504 193 E N 0.991 121.276 120.200 0.143 0.000 2.060 193 E HA 0.033 4.386 4.350 0.005 0.000 0.189 193 E C 2.012 178.663 176.600 0.084 0.000 0.974 193 E CA 1.220 57.699 56.400 0.130 0.000 0.808 193 E CB -0.114 29.650 29.700 0.106 0.000 0.768 193 E HN 0.402 nan 8.360 nan 0.000 0.453 194 K N -0.005 120.428 120.400 0.054 0.000 2.057 194 K HA -0.002 4.321 4.320 0.005 0.000 0.206 194 K C 2.111 178.709 176.600 -0.002 0.000 1.050 194 K CA 1.190 57.486 56.287 0.016 0.000 0.935 194 K CB -0.126 32.376 32.500 0.004 0.000 0.715 194 K HN 0.181 nan 8.250 nan 0.000 0.439 195 L N 1.193 122.430 121.223 0.024 0.000 2.275 195 L HA -0.140 4.203 4.340 0.005 0.000 0.215 195 L C 2.502 179.323 176.870 -0.081 0.000 1.119 195 L CA 0.988 55.836 54.840 0.013 0.000 0.790 195 L CB -0.511 41.594 42.059 0.077 0.000 0.919 195 L HN 0.301 nan 8.230 nan 0.000 0.443 196 S N -0.402 115.255 115.700 -0.072 0.000 2.387 196 S HA -0.178 4.294 4.470 0.005 0.000 0.226 196 S C 1.762 176.162 174.600 -0.332 0.000 1.026 196 S CA 0.616 58.580 58.200 -0.393 0.000 0.972 196 S CB -0.265 62.835 63.200 -0.168 0.000 0.814 196 S HN 0.338 nan 8.310 nan 0.000 0.477 197 K N 1.078 121.381 120.400 -0.162 0.000 2.616 197 K HA 0.106 4.429 4.320 0.005 0.000 0.192 197 K C 1.027 177.546 176.600 -0.135 0.000 1.031 197 K CA 0.562 56.772 56.287 -0.129 0.000 1.004 197 K CB -0.021 32.441 32.500 -0.064 0.000 0.810 197 K HN 0.448 nan 8.250 nan 0.000 0.497 198 K N 0.008 120.305 120.400 -0.172 0.000 2.438 198 K HA 0.249 4.571 4.320 0.005 0.000 0.206 198 K C -0.112 176.382 176.600 -0.177 0.000 1.081 198 K CA -0.061 56.144 56.287 -0.138 0.000 1.053 198 K CB 0.995 33.438 32.500 -0.095 0.000 0.908 198 K HN -0.007 nan 8.250 nan 0.000 0.556 199 I N 2.215 122.610 120.570 -0.293 0.000 2.339 199 I HA 0.131 4.304 4.170 0.005 0.000 0.290 199 I C -0.454 175.484 176.117 -0.298 0.000 0.994 199 I CA -0.547 60.551 61.300 -0.337 0.000 1.191 199 I CB 1.641 39.284 38.000 -0.594 0.000 1.343 199 I HN -0.033 nan 8.210 nan 0.000 0.458 200 Q N 7.492 127.197 119.800 -0.160 0.000 2.509 200 Q HA 0.331 4.674 4.340 0.005 0.000 0.230 200 Q C -2.253 173.730 176.000 -0.027 0.000 1.089 200 Q CA -1.907 53.839 55.803 -0.095 0.000 0.901 200 Q CB 0.359 29.065 28.738 -0.053 0.000 1.208 200 Q HN 0.358 nan 8.270 nan 0.000 0.529 201 P HA -0.185 nan 4.420 nan 0.000 0.262 201 P C -0.609 176.771 177.300 0.133 0.000 1.151 201 P CA 0.781 63.981 63.100 0.168 0.000 0.757 201 P CB 0.384 32.183 31.700 0.164 0.000 0.754 202 D N 3.190 123.733 120.400 0.237 0.000 2.613 202 D HA 0.098 4.741 4.640 0.005 0.000 0.312 202 D C 0.715 177.021 176.300 0.011 0.000 1.202 202 D CA -0.360 53.713 54.000 0.121 0.000 0.825 202 D CB 0.100 40.992 40.800 0.153 0.000 1.113 202 D HN -0.011 nan 8.370 nan 0.000 0.502 203 L N 1.084 122.107 121.223 -0.334 0.000 2.556 203 L HA -0.105 4.237 4.340 0.005 0.000 0.230 203 L C 1.332 178.057 176.870 -0.243 0.000 1.163 203 L CA 1.203 55.625 54.840 -0.697 0.000 0.819 203 L CB -0.296 41.439 42.059 -0.540 0.000 0.939 203 L HN 0.159 nan 8.230 nan 0.000 0.452 204 D N -1.297 119.063 120.400 -0.067 0.000 2.340 204 D HA -0.011 4.632 4.640 0.005 0.000 0.220 204 D C 1.745 178.090 176.300 0.074 0.000 1.039 204 D CA 0.539 54.542 54.000 0.005 0.000 0.866 204 D CB 0.247 41.052 40.800 0.008 0.000 0.913 204 D HN 0.275 nan 8.370 nan 0.000 0.523 205 K N -0.987 119.507 120.400 0.156 0.000 2.464 205 K HA 0.079 4.402 4.320 0.005 0.000 0.206 205 K C -0.226 176.545 176.600 0.284 0.000 1.186 205 K CA -0.339 56.068 56.287 0.199 0.000 0.990 205 K CB 0.753 33.367 32.500 0.189 0.000 1.003 205 K HN -0.010 nan 8.250 nan 0.000 0.562 206 Y N 1.987 122.326 120.300 0.065 0.000 2.903 206 Y HA -0.063 4.490 4.550 0.005 0.000 0.338 206 Y C 0.711 176.642 175.900 0.051 0.000 1.265 206 Y CA -0.726 57.413 58.100 0.065 0.000 1.532 206 Y CB 0.078 38.579 38.460 0.068 0.000 1.293 206 Y HN -0.195 nan 8.280 nan 0.000 0.609 207 V N 1.616 121.621 119.914 0.152 0.000 3.074 207 V HA 0.494 4.617 4.120 0.005 0.000 0.314 207 V C -0.715 175.439 176.094 0.101 0.000 1.117 207 V CA -1.660 60.697 62.300 0.095 0.000 1.014 207 V CB 1.979 33.805 31.823 0.005 0.000 1.057 207 V HN 0.498 nan 8.190 nan 0.000 0.438 208 L N 2.538 123.848 121.223 0.145 0.000 2.515 208 L HA 0.434 4.777 4.340 0.005 0.000 0.281 208 L C -0.151 176.887 176.870 0.279 0.000 1.131 208 L CA 0.626 55.579 54.840 0.188 0.000 0.905 208 L CB -0.819 41.344 42.059 0.173 0.000 1.246 208 L HN 0.882 nan 8.230 nan 0.000 0.463 209 C N 4.373 123.812 119.300 0.232 0.000 2.391 209 C HA 0.377 4.840 4.460 0.005 0.000 0.339 209 C C 0.108 175.306 174.990 0.346 0.000 1.205 209 C CA -0.902 58.293 59.018 0.295 0.000 1.937 209 C CB 0.851 28.663 27.740 0.119 0.000 2.341 209 C HN 0.721 nan 8.230 nan 0.000 0.516 210 H N 1.415 120.633 119.070 0.246 0.000 2.620 210 H HA 0.166 4.725 4.556 0.005 0.000 0.313 210 H C 0.605 175.872 175.328 -0.102 0.000 1.075 210 H CA 0.381 56.394 56.048 -0.058 0.000 1.397 210 H CB 1.321 30.758 29.762 -0.542 0.000 1.446 210 H HN 0.673 nan 8.280 nan 0.000 0.493 211 S N 2.881 118.474 115.700 -0.179 0.000 2.527 211 S HA -0.080 4.393 4.470 0.005 0.000 0.222 211 S C 0.422 175.037 174.600 0.024 0.000 0.985 211 S CA 0.697 58.873 58.200 -0.040 0.000 0.921 211 S CB 0.077 63.242 63.200 -0.059 0.000 0.772 211 S HN 0.707 nan 8.310 nan 0.000 0.529 212 D N 0.557 120.923 120.400 -0.058 0.000 2.879 212 D HA 0.221 4.864 4.640 0.005 0.000 0.351 212 D C -0.831 174.994 176.300 -0.792 0.000 1.239 212 D CA -0.289 53.565 54.000 -0.243 0.000 0.771 212 D CB 0.093 40.819 40.800 -0.123 0.000 1.176 212 D HN 0.021 nan 8.370 nan 0.000 0.496 213 I N 3.037 122.873 120.570 -1.222 0.000 2.213 213 I HA 0.219 4.392 4.170 0.005 0.000 0.295 213 I C -0.483 174.796 176.117 -1.397 0.000 1.172 213 I CA -0.166 60.305 61.300 -1.382 0.000 1.443 213 I CB -0.881 36.533 38.000 -0.977 0.000 1.491 213 I HN 0.223 nan 8.210 nan 0.000 0.652 214 H N 3.685 122.069 119.070 -1.144 0.000 2.630 214 H HA 0.768 5.327 4.556 0.004 0.000 0.343 214 H C 1.252 175.688 175.328 -1.486 0.000 1.232 214 H CA -0.643 54.777 56.048 -1.046 0.000 1.294 214 H CB 0.162 29.584 29.762 -0.566 0.000 1.746 214 H HN 0.165 nan 8.280 nan 0.000 0.593 215 A N 0.458 122.094 122.820 -1.974 0.000 1.997 215 A HA -0.189 4.133 4.320 0.005 0.000 0.221 215 A C 2.355 179.061 177.584 -1.464 0.000 1.172 215 A CA 2.133 53.028 52.037 -1.903 0.000 0.645 215 A CB -1.795 16.224 19.000 -1.636 0.000 0.813 215 A HN 0.938 nan 8.150 nan 0.000 0.454 216 G N -0.879 106.975 108.800 -1.576 0.000 2.471 216 G HA2 -0.173 3.790 3.960 0.005 0.000 0.219 216 G HA3 -0.173 3.790 3.960 0.005 0.000 0.219 216 G C 1.027 175.550 174.900 -0.628 0.000 1.125 216 G CA 0.825 45.202 45.100 -1.206 0.000 0.775 216 G HN 0.553 nan 8.290 nan 0.000 0.548 217 N N 0.034 118.281 118.700 -0.756 0.000 2.273 217 N HA 0.161 4.904 4.740 0.005 0.000 0.231 217 N C -0.705 174.502 175.510 -0.506 0.000 1.134 217 N CA 0.074 52.752 53.050 -0.620 0.000 0.856 217 N CB 1.626 39.672 38.487 -0.735 0.000 1.068 217 N HN 0.037 nan 8.380 nan 0.000 0.510 218 V N 2.066 121.711 119.914 -0.448 0.000 2.349 218 V HA 0.331 4.454 4.120 0.005 0.000 0.284 218 V C 0.201 176.164 176.094 -0.218 0.000 1.014 218 V CA -0.699 61.434 62.300 -0.277 0.000 0.826 218 V CB 1.998 33.711 31.823 -0.184 0.000 1.009 218 V HN 0.060 nan 8.190 nan 0.000 0.431 219 L N 5.245 126.384 121.223 -0.141 0.000 2.385 219 L HA 0.290 4.633 4.340 0.005 0.000 0.281 219 L C 0.007 176.876 176.870 -0.003 0.000 1.106 219 L CA -0.270 54.509 54.840 -0.102 0.000 0.856 219 L CB 1.111 43.087 42.059 -0.137 0.000 1.186 219 L HN 0.415 nan 8.230 nan 0.000 0.453 220 V N 4.279 124.163 119.914 -0.050 0.000 2.267 220 V HA 0.187 4.310 4.120 0.005 0.000 0.254 220 V C 1.227 177.325 176.094 0.006 0.000 1.144 220 V CA -0.394 61.880 62.300 -0.044 0.000 0.992 220 V CB 0.083 31.858 31.823 -0.081 0.000 1.199 220 V HN 0.919 nan 8.190 nan 0.000 0.493 221 G N 3.692 112.537 108.800 0.075 0.000 2.466 221 G HA2 0.312 4.274 3.960 0.005 0.000 0.279 221 G HA3 0.312 4.274 3.960 0.005 0.000 0.279 221 G C 0.432 175.357 174.900 0.043 0.000 1.410 221 G CA 0.401 45.564 45.100 0.105 0.000 1.065 221 G HN 0.774 nan 8.290 nan 0.000 0.547 222 N N -2.289 116.442 118.700 0.052 0.000 2.547 222 N HA 0.623 5.366 4.740 0.005 0.000 0.301 222 N C 1.516 177.029 175.510 0.005 0.000 1.328 222 N CA 1.522 54.587 53.050 0.026 0.000 0.932 222 N CB -0.891 nan 38.487 nan 0.000 1.104 222 N HN 1.764 nan 8.380 nan 0.000 0.548 223 E N -1.047 119.154 120.200 0.002 0.000 3.472 223 E HA -0.324 4.029 4.350 0.005 0.000 0.466 223 E C 0.590 177.172 176.600 -0.030 0.000 1.624 223 E CA 2.769 59.163 56.400 -0.011 0.000 1.184 223 E CB -1.624 nan 29.700 nan 0.000 1.266 223 E HN 1.317 nan 8.360 nan 0.000 0.416 224 E N -0.152 120.020 120.200 -0.046 0.000 4.032 224 E HA 0.384 4.737 4.350 0.005 0.000 0.202 224 E C -0.936 175.603 176.600 -0.101 0.000 1.093 224 E CA 0.757 57.115 56.400 -0.070 0.000 1.472 224 E CB 0.056 29.721 29.700 -0.060 0.000 1.197 224 E HN 0.915 nan 8.360 nan 0.000 0.396 225 S N 0.997 116.627 115.700 -0.117 0.000 2.532 225 S HA 0.794 5.267 4.470 0.005 0.000 0.299 225 S C -0.205 174.229 174.600 -0.277 0.000 1.105 225 S CA -0.788 57.282 58.200 -0.217 0.000 1.018 225 S CB 1.319 64.401 63.200 -0.197 0.000 1.021 225 S HN 0.391 nan 8.310 nan 0.000 0.483 226 I N 0.010 120.331 120.570 -0.416 0.000 2.934 226 I HA 0.759 4.932 4.170 0.005 0.000 0.306 226 I C -1.953 173.849 176.117 -0.525 0.000 1.110 226 I CA -1.568 59.536 61.300 -0.326 0.000 1.019 226 I CB 1.929 39.808 38.000 -0.202 0.000 1.227 226 I HN 0.711 nan 8.210 nan 0.000 0.434 227 Y N 3.440 123.677 120.300 -0.104 0.000 2.499 227 Y HA 0.651 5.203 4.550 0.003 0.000 0.347 227 Y C -0.276 175.559 175.900 -0.107 0.000 0.987 227 Y CA -0.983 57.067 58.100 -0.083 0.000 1.044 227 Y CB 2.277 40.673 38.460 -0.107 0.000 1.245 227 Y HN 0.316 nan 8.280 nan 0.000 0.461 228 I N 5.000 125.634 120.570 0.108 0.000 2.377 228 I HA 0.476 4.649 4.170 0.005 0.000 0.293 228 I C -0.101 176.055 176.117 0.064 0.000 0.987 228 I CA -0.641 60.657 61.300 -0.004 0.000 1.185 228 I CB 1.340 39.387 38.000 0.077 0.000 1.341 228 I HN 0.652 nan 8.210 nan 0.000 0.455 229 I N 1.665 122.118 120.570 -0.194 0.000 3.595 229 I HA 0.621 4.794 4.170 0.005 0.000 0.289 229 I C -0.689 175.216 176.117 -0.353 0.000 1.145 229 I CA -0.698 60.488 61.300 -0.190 0.000 1.071 229 I CB 1.571 39.422 38.000 -0.248 0.000 1.364 229 I HN 0.402 nan 8.210 nan 0.000 0.486 230 D N 1.041 121.294 120.400 -0.245 0.000 3.508 230 D HA -0.216 4.427 4.640 0.005 0.000 0.232 230 D C -1.439 174.596 176.300 -0.442 0.000 1.131 230 D CA 1.021 54.875 54.000 -0.244 0.000 1.040 230 D CB -0.598 40.057 40.800 -0.242 0.000 0.879 230 D HN 0.612 nan 8.370 nan 0.000 0.407 231 W N 2.246 123.482 121.300 -0.106 0.000 2.637 231 W HA 0.298 4.960 4.660 0.004 0.000 0.420 231 W C 1.406 177.857 176.519 -0.113 0.000 0.766 231 W CA -0.647 56.610 57.345 -0.147 0.000 2.499 231 W CB 0.507 29.940 29.460 -0.044 0.000 1.395 231 W HN 0.138 nan 8.180 nan 0.000 0.802 232 D N 0.528 120.921 120.400 -0.011 0.000 2.149 232 D HA -0.091 4.552 4.640 0.005 0.000 0.201 232 D C 0.564 176.868 176.300 0.006 0.000 0.972 232 D CA 1.320 55.332 54.000 0.019 0.000 0.835 232 D CB 0.256 41.054 40.800 -0.003 0.000 0.966 232 D HN 0.391 nan 8.370 nan 0.000 0.476 233 E N 1.071 121.230 120.200 -0.068 0.000 3.388 233 E HA 0.170 4.523 4.350 0.005 0.000 0.214 233 E C -2.364 174.214 176.600 -0.037 0.000 1.040 233 E CA -1.290 55.087 56.400 -0.038 0.000 1.327 233 E CB 1.292 30.966 29.700 -0.042 0.000 1.243 233 E HN 0.240 nan 8.360 nan 0.000 0.444 234 P HA 0.011 nan 4.420 nan 0.000 0.271 234 P C -0.215 177.148 177.300 0.105 0.000 1.218 234 P CA 0.197 63.367 63.100 0.117 0.000 0.780 234 P CB 0.808 32.691 31.700 0.304 0.000 0.901 235 M N 1.110 120.776 119.600 0.111 0.000 2.716 235 M HA 0.530 5.012 4.480 0.005 0.000 0.278 235 M C -1.685 174.687 176.300 0.121 0.000 1.281 235 M CA -1.245 54.117 55.300 0.103 0.000 0.814 235 M CB 1.730 34.375 32.600 0.075 0.000 1.719 235 M HN -0.028 nan 8.290 nan 0.000 0.457 236 L N 1.867 123.177 121.223 0.145 0.000 2.262 236 L HA 0.901 5.244 4.340 0.005 0.000 0.288 236 L C -0.376 176.616 176.870 0.203 0.000 1.035 236 L CA -0.272 54.690 54.840 0.205 0.000 0.820 236 L CB 1.084 43.293 42.059 0.249 0.000 1.204 236 L HN 0.939 nan 8.230 nan 0.000 0.424 237 A N 4.884 127.702 122.820 -0.003 0.000 2.564 237 A HA 0.724 5.046 4.320 0.005 0.000 0.291 237 A C -2.921 174.457 177.584 -0.344 0.000 1.102 237 A CA -1.266 50.498 52.037 -0.456 0.000 0.660 237 A CB 1.227 20.086 19.000 -0.236 0.000 1.283 237 A HN 0.362 nan 8.150 nan 0.000 0.430 238 P HA 0.046 nan 4.420 nan 0.000 0.262 238 P C 0.644 177.964 177.300 0.032 0.000 1.199 238 P CA 0.341 63.409 63.100 -0.054 0.000 0.763 238 P CB 0.488 32.231 31.700 0.072 0.000 0.790 239 K N 3.500 123.896 120.400 -0.007 0.000 2.189 239 K HA -0.287 4.036 4.320 0.005 0.000 0.207 239 K C 0.793 177.444 176.600 0.085 0.000 1.046 239 K CA 1.845 58.079 56.287 -0.088 0.000 0.928 239 K CB -0.486 32.022 32.500 0.013 0.000 0.720 239 K HN 0.209 nan 8.250 nan 0.000 0.458 240 E N 0.733 121.043 120.200 0.184 0.000 2.448 240 E HA -0.166 4.187 4.350 0.005 0.000 0.203 240 E C 1.736 178.416 176.600 0.132 0.000 1.046 240 E CA 0.884 57.426 56.400 0.235 0.000 0.871 240 E CB -0.189 29.703 29.700 0.320 0.000 0.790 240 E HN 0.340 nan 8.360 nan 0.000 0.545 241 R N 0.773 121.234 120.500 -0.065 0.000 2.096 241 R HA -0.114 4.229 4.340 0.005 0.000 0.235 241 R C 0.873 177.090 176.300 -0.139 0.000 1.127 241 R CA 1.696 57.453 56.100 -0.572 0.000 0.968 241 R CB -0.154 29.872 30.300 -0.457 0.000 0.861 241 R HN 0.117 nan 8.270 nan 0.000 0.440 242 D N -0.814 119.652 120.400 0.111 0.000 2.414 242 D HA 0.064 4.707 4.640 0.005 0.000 0.237 242 D C 1.757 178.213 176.300 0.261 0.000 0.975 242 D CA 0.860 55.047 54.000 0.311 0.000 0.917 242 D CB -0.190 40.840 40.800 0.383 0.000 1.061 242 D HN 0.104 nan 8.370 nan 0.000 0.480 243 L N 1.153 122.478 121.223 0.170 0.000 2.270 243 L HA -0.200 4.143 4.340 0.005 0.000 0.217 243 L C 2.359 179.232 176.870 0.005 0.000 1.107 243 L CA 0.943 55.800 54.840 0.027 0.000 0.772 243 L CB -0.799 41.341 42.059 0.135 0.000 0.902 243 L HN 0.193 nan 8.230 nan 0.000 0.439 244 M N -2.514 117.088 119.600 0.004 0.000 2.358 244 M HA -0.144 4.339 4.480 0.005 0.000 0.264 244 M C 1.735 177.925 176.300 -0.184 0.000 1.064 244 M CA 1.842 57.081 55.300 -0.103 0.000 1.093 244 M CB -0.687 31.798 32.600 -0.192 0.000 1.401 244 M HN -0.067 nan 8.290 nan 0.000 0.440 245 F N 1.449 121.375 119.950 -0.039 0.000 2.407 245 F HA 0.167 4.697 4.527 0.005 0.000 0.299 245 F C 0.841 176.683 175.800 0.070 0.000 1.097 245 F CA 0.089 58.122 58.000 0.055 0.000 1.422 245 F CB -0.088 38.991 39.000 0.131 0.000 1.067 245 F HN 0.069 nan 8.300 nan 0.000 0.539 246 I N 1.123 121.666 120.570 -0.046 0.000 2.421 246 I HA 0.186 4.359 4.170 0.005 0.000 0.291 246 I C 1.351 177.381 176.117 -0.145 0.000 1.089 246 I CA 0.206 61.313 61.300 -0.320 0.000 1.354 246 I CB -0.409 37.109 38.000 -0.802 0.000 1.413 246 I HN 0.405 nan 8.210 nan 0.000 0.513 247 G N 4.934 113.683 108.800 -0.085 0.000 2.175 247 G HA2 -0.236 3.726 3.960 0.005 0.000 0.244 247 G HA3 -0.236 3.726 3.960 0.005 0.000 0.244 247 G C 1.020 175.924 174.900 0.005 0.000 0.982 247 G CA 0.240 45.309 45.100 -0.051 0.000 0.641 247 G HN 0.803 nan 8.290 nan 0.000 0.527 248 G N 0.052 108.894 108.800 0.070 0.000 2.421 248 G HA2 0.367 4.330 3.960 0.005 0.000 0.216 248 G HA3 0.367 4.330 3.960 0.005 0.000 0.216 248 G C 2.014 176.918 174.900 0.008 0.000 1.171 248 G CA 2.305 47.413 45.100 0.014 0.000 0.775 248 G HN 2.144 nan 8.290 nan 0.000 0.543 249 G N -1.666 107.198 108.800 0.106 0.000 2.175 249 G HA2 -0.229 3.734 3.960 0.005 0.000 0.244 249 G HA3 -0.229 3.734 3.960 0.005 0.000 0.244 249 G C 0.376 175.281 174.900 0.008 0.000 0.982 249 G CA 0.170 45.301 45.100 0.052 0.000 0.641 249 G HN 0.867 nan 8.290 nan 0.000 0.527 250 V N 1.086 121.019 119.914 0.032 0.000 2.539 250 V HA 0.362 4.485 4.120 0.005 0.000 0.300 250 V C 1.853 177.931 176.094 -0.027 0.000 1.019 250 V CA 2.164 64.447 62.300 -0.028 0.000 1.160 250 V CB 0.502 32.362 31.823 0.062 0.000 0.901 250 V HN 2.057 nan 8.190 nan 0.000 0.481 251 G N 4.866 113.528 108.800 -0.230 0.000 2.136 251 G HA2 -0.299 3.663 3.960 0.005 0.000 0.242 251 G HA3 -0.299 3.663 3.960 0.005 0.000 0.242 251 G C 0.582 175.314 174.900 -0.280 0.000 0.989 251 G CA 0.342 45.139 45.100 -0.505 0.000 0.682 251 G HN 1.150 nan 8.290 nan 0.000 0.522 252 N N -2.058 116.554 118.700 -0.146 0.000 2.725 252 N HA -0.209 4.534 4.740 0.005 0.000 0.249 252 N C 0.083 175.601 175.510 0.013 0.000 1.103 252 N CA 1.431 54.439 53.050 -0.069 0.000 0.707 252 N CB -0.955 37.474 38.487 -0.096 0.000 1.043 252 N HN 1.536 nan 8.380 nan 0.000 0.553 253 V N -0.745 119.217 119.914 0.080 0.000 3.182 253 V HA 0.549 4.672 4.120 0.005 0.000 0.308 253 V C -0.771 175.539 176.094 0.360 0.000 1.240 253 V CA 0.008 62.431 62.300 0.204 0.000 1.063 253 V CB 0.879 32.832 31.823 0.217 0.000 1.076 253 V HN 0.411 nan 8.190 nan 0.000 0.446 254 W N 2.333 123.729 121.300 0.159 0.000 4.949 254 W HA -0.184 4.477 4.660 0.003 0.000 0.380 254 W C 0.784 177.313 176.519 0.015 0.000 1.446 254 W CA 1.281 58.720 57.345 0.157 0.000 0.869 254 W CB -1.851 27.735 29.460 0.210 0.000 2.591 254 W HN 0.929 nan 8.180 nan 0.000 1.398 255 N N -1.050 117.748 118.700 0.163 0.000 2.118 255 N HA 0.101 4.844 4.740 0.005 0.000 0.226 255 N C 0.127 175.627 175.510 -0.017 0.000 1.305 255 N CA -0.749 52.332 53.050 0.051 0.000 0.890 255 N CB 0.423 38.942 38.487 0.053 0.000 1.118 255 N HN -0.018 nan 8.380 nan 0.000 0.511 256 K N 1.841 122.204 120.400 -0.063 0.000 2.284 256 K HA 0.196 4.519 4.320 0.005 0.000 0.287 256 K C -1.874 174.574 176.600 -0.254 0.000 1.081 256 K CA -1.730 54.488 56.287 -0.115 0.000 0.910 256 K CB 1.500 33.914 32.500 -0.144 0.000 1.088 256 K HN -0.085 nan 8.250 nan 0.000 0.478 257 P HA -0.219 nan 4.420 nan 0.000 0.216 257 P C 0.789 177.971 177.300 -0.196 0.000 1.150 257 P CA 1.344 64.358 63.100 -0.143 0.000 0.843 257 P CB -0.007 31.659 31.700 -0.058 0.000 0.787 258 H N -1.015 117.948 119.070 -0.179 0.000 2.543 258 H HA 0.008 4.567 4.556 0.004 0.000 0.286 258 H C 1.381 176.458 175.328 -0.417 0.000 1.037 258 H CA 1.119 57.013 56.048 -0.256 0.000 1.250 258 H CB -0.877 28.773 29.762 -0.187 0.000 1.373 258 H HN 0.241 nan 8.280 nan 0.000 0.580 259 E N 0.418 120.121 120.200 -0.829 0.000 2.216 259 E HA 0.056 4.409 4.350 0.005 0.000 0.192 259 E C 1.899 178.049 176.600 -0.749 0.000 0.973 259 E CA 0.485 56.337 56.400 -0.913 0.000 0.851 259 E CB 0.185 29.127 29.700 -1.264 0.000 0.804 259 E HN 0.540 nan 8.360 nan 0.000 0.477 260 I N 1.809 122.064 120.570 -0.524 0.000 2.502 260 I HA -0.299 3.874 4.170 0.005 0.000 0.258 260 I C 2.262 178.361 176.117 -0.029 0.000 1.172 260 I CA 0.872 62.014 61.300 -0.264 0.000 1.430 260 I CB -0.256 37.685 38.000 -0.098 0.000 1.086 260 I HN 0.121 nan 8.210 nan 0.000 0.440 261 Q N 0.221 119.932 119.800 -0.149 0.000 1.994 261 Q HA -0.164 4.179 4.340 0.005 0.000 0.198 261 Q C 2.204 178.206 176.000 0.004 0.000 0.976 261 Q CA 1.691 57.449 55.803 -0.074 0.000 0.828 261 Q CB -0.847 27.765 28.738 -0.210 0.000 0.894 261 Q HN 0.470 nan 8.270 nan 0.000 0.432 262 Y N 0.306 120.571 120.300 -0.058 0.000 2.181 262 Y HA -0.243 4.311 4.550 0.006 0.000 0.284 262 Y C 2.145 178.076 175.900 0.051 0.000 1.179 262 Y CA 1.019 59.119 58.100 -0.000 0.000 1.179 262 Y CB -0.880 37.580 38.460 0.001 0.000 0.973 262 Y HN 0.144 nan 8.280 nan 0.000 0.519 263 F N -0.803 119.158 119.950 0.019 0.000 2.084 263 F HA -0.215 4.314 4.527 0.004 0.000 0.296 263 F C 1.904 177.679 175.800 -0.041 0.000 1.111 263 F CA 1.374 59.343 58.000 -0.052 0.000 1.224 263 F CB -1.078 37.737 39.000 -0.310 0.000 0.991 263 F HN 0.002 nan 8.300 nan 0.000 0.471 264 Y N 0.406 120.606 120.300 -0.167 0.000 2.639 264 Y HA -0.088 4.465 4.550 0.005 0.000 0.297 264 Y C 2.229 178.075 175.900 -0.090 0.000 1.151 264 Y CA 1.007 58.990 58.100 -0.194 0.000 1.335 264 Y CB -0.405 38.061 38.460 0.009 0.000 0.994 264 Y HN 0.251 nan 8.280 nan 0.000 0.548 265 E N -0.848 119.393 120.200 0.068 0.000 2.442 265 E HA -0.020 4.332 4.350 0.005 0.000 0.195 265 E C 2.020 178.630 176.600 0.016 0.000 1.030 265 E CA 0.490 56.928 56.400 0.063 0.000 0.869 265 E CB 0.074 29.831 29.700 0.094 0.000 0.857 265 E HN 0.512 nan 8.360 nan 0.000 0.505 266 G N -0.637 108.134 108.800 -0.048 0.000 2.939 266 G HA2 -0.117 3.846 3.960 0.005 0.000 0.216 266 G HA3 -0.117 3.846 3.960 0.005 0.000 0.216 266 G C 0.917 175.760 174.900 -0.094 0.000 1.125 266 G CA -0.199 44.861 45.100 -0.065 0.000 0.766 266 G HN 0.149 nan 8.290 nan 0.000 0.541 267 Y N 1.378 121.475 120.300 -0.337 0.000 2.170 267 Y HA 0.404 4.956 4.550 0.004 0.000 0.280 267 Y C 1.313 177.155 175.900 -0.098 0.000 1.097 267 Y CA 1.282 59.194 58.100 -0.314 0.000 1.087 267 Y CB 0.139 38.301 38.460 -0.497 0.000 1.016 267 Y HN 0.354 nan 8.280 nan 0.000 0.485 268 G N -0.280 108.567 108.800 0.079 0.000 2.321 268 G HA2 0.011 3.974 3.960 0.005 0.000 0.339 268 G HA3 0.011 3.974 3.960 0.005 0.000 0.339 268 G C -1.099 173.887 174.900 0.143 0.000 1.518 268 G CA -0.349 44.762 45.100 0.018 0.000 0.994 268 G HN 0.061 nan 8.290 nan 0.000 0.668 269 E N 0.241 120.487 120.200 0.077 0.000 2.359 269 E HA 0.166 4.519 4.350 0.005 0.000 0.187 269 E C 1.290 177.929 176.600 0.065 0.000 1.081 269 E CA -0.768 55.671 56.400 0.064 0.000 0.929 269 E CB -0.355 29.349 29.700 0.007 0.000 1.086 269 E HN 0.800 nan 8.360 nan 0.000 0.462 270 I N 1.433 122.060 120.570 0.095 0.000 3.089 270 I HA -0.183 3.990 4.170 0.005 0.000 0.321 270 I C 0.071 176.259 176.117 0.119 0.000 1.222 270 I CA 0.147 61.503 61.300 0.093 0.000 1.452 270 I CB -0.030 38.026 38.000 0.093 0.000 1.321 270 I HN 0.056 nan 8.210 nan 0.000 0.539 271 N N 4.942 123.686 118.700 0.073 0.000 2.292 271 N HA 0.052 4.795 4.740 0.005 0.000 0.258 271 N C -1.091 174.473 175.510 0.091 0.000 1.261 271 N CA 0.298 53.381 53.050 0.057 0.000 0.845 271 N CB 0.363 38.876 38.487 0.044 0.000 1.064 271 N HN 0.441 nan 8.380 nan 0.000 0.471 272 V N 3.284 123.235 119.914 0.061 0.000 2.350 272 V HA 0.103 4.226 4.120 0.005 0.000 0.285 272 V C -0.101 176.040 176.094 0.077 0.000 1.014 272 V CA -0.867 61.491 62.300 0.096 0.000 0.831 272 V CB 1.319 33.191 31.823 0.083 0.000 1.000 272 V HN 0.679 nan 8.190 nan 0.000 0.433 273 D N 4.718 125.175 120.400 0.096 0.000 2.479 273 D HA 0.018 4.661 4.640 0.005 0.000 0.253 273 D C 1.369 177.718 176.300 0.083 0.000 1.278 273 D CA 0.192 54.239 54.000 0.077 0.000 1.145 273 D CB 0.484 41.331 40.800 0.079 0.000 1.118 273 D HN 0.521 nan 8.370 nan 0.000 0.513 274 K N 0.843 121.281 120.400 0.064 0.000 2.293 274 K HA -0.164 4.159 4.320 0.005 0.000 0.204 274 K C 1.710 178.356 176.600 0.077 0.000 1.045 274 K CA 1.146 57.473 56.287 0.067 0.000 0.933 274 K CB 0.116 32.643 32.500 0.044 0.000 0.736 274 K HN 0.278 nan 8.250 nan 0.000 0.463 275 T N 1.132 115.722 114.554 0.061 0.000 2.896 275 T HA 0.049 4.402 4.350 0.005 0.000 0.263 275 T C 1.739 176.487 174.700 0.080 0.000 1.050 275 T CA 0.677 62.809 62.100 0.052 0.000 1.140 275 T CB 0.006 68.880 68.868 0.010 0.000 0.877 275 T HN 0.151 nan 8.240 nan 0.000 0.457 276 I N 0.548 121.166 120.570 0.080 0.000 2.546 276 I HA -0.049 4.124 4.170 0.005 0.000 0.255 276 I C 2.108 178.359 176.117 0.224 0.000 1.163 276 I CA 0.641 61.996 61.300 0.091 0.000 1.457 276 I CB -0.199 37.862 38.000 0.102 0.000 1.092 276 I HN 0.175 nan 8.210 nan 0.000 0.434 277 L N -0.088 121.257 121.223 0.203 0.000 2.109 277 L HA -0.139 4.204 4.340 0.005 0.000 0.207 277 L C 2.630 179.607 176.870 0.178 0.000 1.086 277 L CA 1.550 56.511 54.840 0.202 0.000 0.760 277 L CB -0.338 41.808 42.059 0.145 0.000 0.910 277 L HN 0.110 nan 8.230 nan 0.000 0.437 278 S N -1.831 113.970 115.700 0.169 0.000 2.345 278 S HA -0.241 4.232 4.470 0.005 0.000 0.219 278 S C 2.069 176.811 174.600 0.237 0.000 1.031 278 S CA 1.170 59.490 58.200 0.200 0.000 0.984 278 S CB -0.572 62.719 63.200 0.151 0.000 0.874 278 S HN 0.558 nan 8.310 nan 0.000 0.451 279 Y N 1.052 121.381 120.300 0.048 0.000 2.040 279 Y HA -0.271 4.282 4.550 0.005 0.000 0.275 279 Y C 1.974 177.937 175.900 0.106 0.000 1.171 279 Y CA 2.302 60.405 58.100 0.005 0.000 1.123 279 Y CB -0.979 37.428 38.460 -0.088 0.000 0.963 279 Y HN 0.359 nan 8.280 nan 0.000 0.493 280 Y N 0.655 120.951 120.300 -0.005 0.000 2.403 280 Y HA -0.152 4.401 4.550 0.005 0.000 0.291 280 Y C 2.592 178.352 175.900 -0.233 0.000 1.143 280 Y CA 1.441 59.441 58.100 -0.167 0.000 1.257 280 Y CB -0.490 37.974 38.460 0.005 0.000 0.984 280 Y HN 0.190 nan 8.280 nan 0.000 0.550 281 R N -1.442 119.073 120.500 0.025 0.000 2.093 281 R HA -0.102 4.241 4.340 0.005 0.000 0.224 281 R C 1.679 177.867 176.300 -0.187 0.000 1.101 281 R CA 1.310 57.343 56.100 -0.111 0.000 0.979 281 R CB -0.235 30.011 30.300 -0.090 0.000 0.877 281 R HN 0.416 nan 8.270 nan 0.000 0.441 282 H N -0.284 118.659 119.070 -0.212 0.000 2.403 282 H HA -0.046 4.513 4.556 0.005 0.000 0.298 282 H C 1.863 177.048 175.328 -0.237 0.000 1.059 282 H CA 1.205 57.130 56.048 -0.204 0.000 1.363 282 H CB -0.022 29.684 29.762 -0.094 0.000 1.410 282 H HN 0.103 nan 8.280 nan 0.000 0.528 283 E N 1.581 121.657 120.200 -0.208 0.000 2.038 283 E HA -0.192 4.160 4.350 0.005 0.000 0.195 283 E C 2.305 178.777 176.600 -0.214 0.000 1.000 283 E CA 1.318 57.558 56.400 -0.268 0.000 0.803 283 E CB -0.076 29.295 29.700 -0.548 0.000 0.750 283 E HN 0.277 nan 8.360 nan 0.000 0.448 284 R N 0.096 120.461 120.500 -0.224 0.000 2.105 284 R HA -0.125 4.218 4.340 0.005 0.000 0.239 284 R C 2.423 178.557 176.300 -0.276 0.000 1.135 284 R CA 1.598 57.544 56.100 -0.257 0.000 0.967 284 R CB -0.389 29.753 30.300 -0.264 0.000 0.861 284 R HN 0.339 nan 8.270 nan 0.000 0.442 285 I N -0.034 120.382 120.570 -0.256 0.000 2.090 285 I HA -0.276 3.897 4.170 0.005 0.000 0.236 285 I C 2.386 178.401 176.117 -0.171 0.000 1.064 285 I CA 1.121 62.271 61.300 -0.250 0.000 1.324 285 I CB -0.580 37.232 38.000 -0.314 0.000 1.044 285 I HN -0.039 nan 8.210 nan 0.000 0.399 286 V N 1.044 120.891 119.914 -0.111 0.000 2.311 286 V HA -0.390 3.733 4.120 0.005 0.000 0.256 286 V C 2.545 178.588 176.094 -0.085 0.000 1.077 286 V CA 2.497 64.785 62.300 -0.021 0.000 1.067 286 V CB -0.785 31.052 31.823 0.024 0.000 0.659 286 V HN 0.531 nan 8.190 nan 0.000 0.451 287 E N -0.278 119.740 120.200 -0.304 0.000 2.028 287 E HA -0.255 4.097 4.350 0.005 0.000 0.191 287 E C 1.912 178.199 176.600 -0.521 0.000 0.988 287 E CA 1.604 57.576 56.400 -0.713 0.000 0.799 287 E CB -0.126 28.911 29.700 -1.105 0.000 0.755 287 E HN 0.623 nan 8.360 nan 0.000 0.447 288 D N 0.384 120.549 120.400 -0.391 0.000 2.117 288 D HA -0.147 4.496 4.640 0.005 0.000 0.197 288 D C 1.957 178.256 176.300 -0.003 0.000 0.987 288 D CA 0.975 54.742 54.000 -0.388 0.000 0.829 288 D CB -0.139 40.436 40.800 -0.374 0.000 0.961 288 D HN 0.298 nan 8.370 nan 0.000 0.460 289 I N 0.593 121.277 120.570 0.191 0.000 2.286 289 I HA -0.235 3.938 4.170 0.005 0.000 0.248 289 I C 2.269 178.716 176.117 0.550 0.000 1.115 289 I CA 0.966 62.639 61.300 0.621 0.000 1.392 289 I CB -0.154 38.180 38.000 0.556 0.000 1.065 289 I HN -0.047 nan 8.210 nan 0.000 0.418 290 A N 0.019 122.972 122.820 0.222 0.000 2.016 290 A HA -0.030 4.293 4.320 0.005 0.000 0.217 290 A C 2.346 180.072 177.584 0.236 0.000 1.162 290 A CA 0.945 53.062 52.037 0.133 0.000 0.662 290 A CB -0.451 18.648 19.000 0.165 0.000 0.812 290 A HN 0.209 nan 8.150 nan 0.000 0.450 291 V N -1.460 118.519 119.914 0.108 0.000 2.278 291 V HA -0.203 3.920 4.120 0.005 0.000 0.238 291 V C 2.217 178.436 176.094 0.207 0.000 1.039 291 V CA 1.553 63.904 62.300 0.084 0.000 1.017 291 V CB -1.253 30.458 31.823 -0.187 0.000 0.657 291 V HN 0.674 nan 8.190 nan 0.000 0.462 292 Y N 1.167 121.595 120.300 0.214 0.000 2.241 292 Y HA -0.238 4.315 4.550 0.004 0.000 0.286 292 Y C 2.502 178.430 175.900 0.047 0.000 1.166 292 Y CA 0.807 59.023 58.100 0.193 0.000 1.203 292 Y CB -0.674 38.039 38.460 0.422 0.000 0.977 292 Y HN 0.388 nan 8.280 nan 0.000 0.529 293 G N -0.221 108.829 108.800 0.416 0.000 2.484 293 G HA2 -0.338 3.625 3.960 0.005 0.000 0.215 293 G HA3 -0.338 3.625 3.960 0.005 0.000 0.215 293 G C 1.352 176.315 174.900 0.105 0.000 1.219 293 G CA 0.903 46.206 45.100 0.338 0.000 0.791 293 G HN 0.382 nan 8.290 nan 0.000 0.550 294 Q N 0.018 120.083 119.800 0.442 0.000 2.443 294 Q HA -0.139 4.204 4.340 0.005 0.000 0.213 294 Q C 1.895 177.916 176.000 0.035 0.000 0.982 294 Q CA 1.590 57.565 55.803 0.286 0.000 0.894 294 Q CB -0.133 28.827 28.738 0.370 0.000 0.947 294 Q HN 0.583 nan 8.270 nan 0.000 0.480 295 D N -0.487 119.910 120.400 -0.005 0.000 2.183 295 D HA -0.075 4.568 4.640 0.005 0.000 0.205 295 D C 1.077 177.269 176.300 -0.181 0.000 0.962 295 D CA 0.602 54.571 54.000 -0.052 0.000 0.849 295 D CB 0.131 40.938 40.800 0.011 0.000 0.978 295 D HN 0.301 nan 8.370 nan 0.000 0.488 296 L N 0.466 121.469 121.223 -0.367 0.000 2.672 296 L HA 0.264 4.607 4.340 0.005 0.000 0.236 296 L C -0.016 176.583 176.870 -0.451 0.000 1.186 296 L CA 0.001 54.532 54.840 -0.515 0.000 0.977 296 L CB -0.122 41.354 42.059 -0.972 0.000 1.203 296 L HN 0.122 nan 8.230 nan 0.000 0.448 304 Q N 0.687 120.461 119.800 -0.042 0.000 2.391 304 Q HA 0.232 4.575 4.340 0.005 0.000 0.211 304 Q C 1.800 177.766 176.000 -0.057 0.000 0.908 304 Q CA 0.946 56.722 55.803 -0.045 0.000 0.920 304 Q CB 0.097 28.814 28.738 -0.036 0.000 1.056 304 Q HN 0.383 nan 8.270 nan 0.000 0.523 305 S N 0.492 116.162 115.700 -0.050 0.000 2.496 305 S HA -0.068 4.405 4.470 0.005 0.000 0.224 305 S C 1.728 176.284 174.600 -0.073 0.000 0.996 305 S CA 0.207 58.373 58.200 -0.055 0.000 0.927 305 S CB -0.195 62.997 63.200 -0.013 0.000 0.774 305 S HN 0.443 nan 8.310 nan 0.000 0.524 306 R N 0.686 121.140 120.500 -0.076 0.000 2.193 306 R HA 0.061 4.404 4.340 0.005 0.000 0.229 306 R C 2.017 178.256 176.300 -0.101 0.000 1.110 306 R CA 1.113 57.151 56.100 -0.104 0.000 0.988 306 R CB -0.735 29.489 30.300 -0.127 0.000 0.871 306 R HN 0.422 nan 8.270 nan 0.000 0.458 307 L N 1.241 122.409 121.223 -0.092 0.000 2.179 307 L HA -0.002 4.341 4.340 0.005 0.000 0.208 307 L C 2.292 179.092 176.870 -0.115 0.000 1.096 307 L CA 1.729 56.526 54.840 -0.072 0.000 0.779 307 L CB -0.217 41.798 42.059 -0.074 0.000 0.922 307 L HN 0.290 nan 8.230 nan 0.000 0.443 308 E N -1.301 118.774 120.200 -0.210 0.000 2.075 308 E HA -0.098 4.255 4.350 0.005 0.000 0.190 308 E C 1.894 178.184 176.600 -0.518 0.000 0.969 308 E CA 0.739 56.875 56.400 -0.440 0.000 0.815 308 E CB 0.077 29.498 29.700 -0.466 0.000 0.776 308 E HN 0.423 nan 8.360 nan 0.000 0.457 309 S N 0.200 115.716 115.700 -0.308 0.000 2.571 309 S HA -0.110 4.363 4.470 0.005 0.000 0.245 309 S C 0.951 175.354 174.600 -0.329 0.000 0.976 309 S CA 0.623 58.608 58.200 -0.358 0.000 0.954 309 S CB -0.192 63.026 63.200 0.030 0.000 0.756 309 S HN 0.343 nan 8.310 nan 0.000 0.535 310 F N 1.109 120.856 119.950 -0.338 0.000 2.637 310 F HA 0.388 4.918 4.527 0.005 0.000 0.284 310 F C 1.820 177.533 175.800 -0.144 0.000 1.105 310 F CA 0.229 58.124 58.000 -0.175 0.000 1.356 310 F CB -0.075 38.833 39.000 -0.155 0.000 1.096 310 F HN -0.115 nan 8.300 nan 0.000 0.616 311 K N 0.236 120.472 120.400 -0.273 0.000 2.025 311 K HA -0.160 4.162 4.320 0.005 0.000 0.207 311 K C 2.042 178.533 176.600 -0.181 0.000 1.049 311 K CA 1.770 57.877 56.287 -0.300 0.000 0.933 311 K CB -0.840 31.500 32.500 -0.266 0.000 0.714 311 K HN 0.412 nan 8.250 nan 0.000 0.438 312 Y N -0.629 119.470 120.300 -0.334 0.000 2.200 312 Y HA -0.229 4.323 4.550 0.004 0.000 0.290 312 Y C 2.359 178.111 175.900 -0.246 0.000 1.137 312 Y CA 0.615 58.520 58.100 -0.325 0.000 1.163 312 Y CB -0.289 37.929 38.460 -0.403 0.000 0.988 312 Y HN 0.032 nan 8.280 nan 0.000 0.518 313 F N 1.503 121.248 119.950 -0.341 0.000 2.091 313 F HA -0.279 4.251 4.527 0.005 0.000 0.299 313 F C 2.189 178.064 175.800 0.126 0.000 1.103 313 F CA 1.835 59.861 58.000 0.043 0.000 1.228 313 F CB -0.241 38.865 39.000 0.176 0.000 0.984 313 F HN -0.190 nan 8.300 nan 0.000 0.477 314 K N 0.033 120.410 120.400 -0.039 0.000 2.211 314 K HA -0.152 4.171 4.320 0.005 0.000 0.203 314 K C 1.808 178.430 176.600 0.035 0.000 1.050 314 K CA 1.523 57.653 56.287 -0.261 0.000 0.945 314 K CB -0.211 31.764 32.500 -0.876 0.000 0.732 314 K HN 0.473 nan 8.250 nan 0.000 0.451 315 E N 0.410 120.595 120.200 -0.025 0.000 2.274 315 E HA -0.092 4.260 4.350 0.005 0.000 0.194 315 E C 1.679 178.257 176.600 -0.036 0.000 0.996 315 E CA 0.606 56.992 56.400 -0.024 0.000 0.840 315 E CB -0.024 29.634 29.700 -0.070 0.000 0.772 315 E HN 0.337 nan 8.360 nan 0.000 0.491 316 M N -0.192 119.366 119.600 -0.071 0.000 2.539 316 M HA -0.078 4.405 4.480 0.005 0.000 0.261 316 M C 0.723 176.739 176.300 -0.473 0.000 1.069 316 M CA 1.228 56.336 55.300 -0.320 0.000 1.081 316 M CB -0.043 32.253 32.600 -0.507 0.000 1.412 316 M HN 0.085 nan 8.290 nan 0.000 0.482 317 F N -0.865 119.042 119.950 -0.072 0.000 2.682 317 F HA 0.223 4.752 4.527 0.005 0.000 0.308 317 F C 0.501 176.298 175.800 -0.005 0.000 1.093 317 F CA -0.978 57.007 58.000 -0.025 0.000 1.244 317 F CB -0.044 38.996 39.000 0.066 0.000 1.052 317 F HN -0.087 nan 8.300 nan 0.000 0.573 318 D N 1.864 122.341 120.400 0.129 0.000 2.357 318 D HA 0.121 4.764 4.640 0.005 0.000 0.242 318 D C -2.233 174.084 176.300 0.029 0.000 1.153 318 D CA -1.459 52.585 54.000 0.073 0.000 0.918 318 D CB 0.274 41.091 40.800 0.028 0.000 1.181 318 D HN -0.114 nan 8.370 nan 0.000 0.435 319 P HA -0.068 nan 4.420 nan 0.000 0.260 319 P C 0.236 177.534 177.300 -0.003 0.000 1.172 319 P CA 0.686 63.795 63.100 0.015 0.000 0.760 319 P CB 0.095 31.807 31.700 0.019 0.000 0.773 320 N N 1.032 119.725 118.700 -0.012 0.000 2.754 320 N HA -0.228 4.515 4.740 0.005 0.000 0.248 320 N C -0.325 175.159 175.510 -0.044 0.000 1.093 320 N CA 0.013 53.050 53.050 -0.022 0.000 0.699 320 N CB -0.736 37.750 38.487 -0.002 0.000 1.016 320 N HN 0.449 nan 8.380 nan 0.000 0.552 321 N N -0.346 118.307 118.700 -0.078 0.000 2.471 321 N HA 0.272 5.015 4.740 0.005 0.000 0.288 321 N C 1.782 177.181 175.510 -0.184 0.000 1.220 321 N CA 0.208 53.187 53.050 -0.117 0.000 0.893 321 N CB 1.684 40.094 38.487 -0.128 0.000 1.256 321 N HN -0.005 nan 8.380 nan 0.000 0.534 322 V N 0.083 119.868 119.914 -0.215 0.000 2.280 322 V HA -0.280 3.843 4.120 0.005 0.000 0.258 322 V C 1.998 177.841 176.094 -0.418 0.000 1.081 322 V CA 2.067 64.195 62.300 -0.287 0.000 1.070 322 V CB -1.214 30.431 31.823 -0.298 0.000 0.666 322 V HN 0.444 nan 8.190 nan 0.000 0.450 323 V N 0.560 120.165 119.914 -0.515 0.000 2.295 323 V HA -0.246 3.877 4.120 0.005 0.000 0.246 323 V C 2.788 178.507 176.094 -0.624 0.000 1.049 323 V CA 2.527 64.396 62.300 -0.719 0.000 1.024 323 V CB -0.799 30.545 31.823 -0.799 0.000 0.648 323 V HN 0.681 nan 8.190 nan 0.000 0.447 324 E N -0.032 119.979 120.200 -0.314 0.000 2.007 324 E HA -0.196 4.157 4.350 0.005 0.000 0.194 324 E C 2.215 178.727 176.600 -0.145 0.000 0.999 324 E CA 1.496 57.813 56.400 -0.138 0.000 0.811 324 E CB -0.248 29.418 29.700 -0.057 0.000 0.762 324 E HN 0.367 nan 8.360 nan 0.000 0.450 325 I N 1.264 121.740 120.570 -0.156 0.000 2.479 325 I HA -0.283 3.890 4.170 0.005 0.000 0.258 325 I C 2.286 178.303 176.117 -0.167 0.000 1.165 325 I CA 1.212 62.436 61.300 -0.126 0.000 1.422 325 I CB -1.494 36.433 38.000 -0.122 0.000 1.087 325 I HN 0.066 nan 8.210 nan 0.000 0.441 326 A N -0.192 122.427 122.820 -0.335 0.000 1.935 326 A HA -0.056 4.267 4.320 0.005 0.000 0.214 326 A C 1.950 179.383 177.584 -0.252 0.000 1.178 326 A CA 0.741 52.484 52.037 -0.489 0.000 0.640 326 A CB -0.476 17.962 19.000 -0.936 0.000 0.825 326 A HN 0.262 nan 8.150 nan 0.000 0.447 327 F N 0.062 119.902 119.950 -0.183 0.000 2.473 327 F HA 0.363 4.893 4.527 0.005 0.000 0.294 327 F C 1.567 177.362 175.800 -0.008 0.000 1.103 327 F CA -0.311 57.662 58.000 -0.045 0.000 1.442 327 F CB -0.598 38.377 39.000 -0.041 0.000 1.097 327 F HN 0.131 nan 8.300 nan 0.000 0.547 328 A N 0.439 123.347 122.820 0.147 0.000 2.376 328 A HA 0.338 4.661 4.320 0.005 0.000 0.298 328 A C 0.456 178.077 177.584 0.062 0.000 1.271 328 A CA -0.170 51.916 52.037 0.083 0.000 0.926 328 A CB -0.633 18.393 19.000 0.043 0.000 1.141 328 A HN 0.098 nan 8.150 nan 0.000 0.539 329 T N 3.430 118.024 114.554 0.068 0.000 3.826 329 T HA 0.134 4.487 4.350 0.005 0.000 0.239 329 T C 0.471 175.189 174.700 0.031 0.000 1.007 329 T CA 0.700 62.834 62.100 0.057 0.000 1.171 329 T CB -0.895 68.006 68.868 0.055 0.000 1.153 329 T HN 0.761 nan 8.240 nan 0.000 0.854 330 E N 2.232 122.446 120.200 0.022 0.000 3.312 330 E HA 0.309 4.662 4.350 0.005 0.000 0.215 330 E C -0.156 176.448 176.600 0.006 0.000 1.160 330 E CA -0.677 55.727 56.400 0.007 0.000 1.267 330 E CB 0.523 30.222 29.700 -0.002 0.000 1.361 330 E HN 0.543 nan 8.360 nan 0.000 0.433 331 Q N 0.000 119.808 119.800 0.013 0.000 2.315 331 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 331 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 331 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 331 Q HN 0.000 nan 8.270 nan 0.000 0.481