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 2z36_1_A DATA FIRST_RESID 10 DATA SEQUENCE AGLELPVERG CPFAPPAAYE RLRERAPINK VRLTSGGQAW WVSGHEEARA DATA SEQUENCE VLADGRFSSD KRKDGFPLFT LDAATLQQLR SQPPLMLGMD GAEHSAARRP DATA SEQUENCE VIGEFTVKRL AALRPRIQDI VDHFIDDMLA TDQRPVDLVQ ALSLPVPSLV DATA SEQUENCE ICELLGVPYT DHDFFQSRTT MMVSRTSMED RRRAFAELRA YIDDLITRKE DATA SEQUENCE SEPGDDLFSR QIARQRQEGT LDHAGLVSLA FLLLTAGHET TANMISLGVV DATA SEQUENCE GLLSHPEQLT VVKANPGRTP MAVEELLRYF TIADGVTSRL ATEDVEIGGV DATA SEQUENCE SIKAGEGVIV SMLSANWDPA VFKDPAVLDV ERGARHHLAF GFGPHQCLGQ DATA SEQUENCE NLARMELQIV FDTLFRRIPS LRLAVPMEDV PFKGDSVIYG VHELPVTWHH DATA SEQUENCE HHH 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.554 177.584 -0.050 0.000 1.274 10 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 10 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 11 G N 0.294 109.066 108.800 -0.047 0.000 2.956 11 G HA2 0.348 4.305 3.960 -0.006 0.000 0.207 11 G HA3 0.348 4.305 3.960 -0.006 0.000 0.207 11 G C 0.724 175.585 174.900 -0.065 0.000 1.162 11 G CA 0.415 45.483 45.100 -0.053 0.000 0.796 11 G HN 1.043 nan 8.290 nan 0.000 0.527 12 L N 1.361 122.542 121.223 -0.071 0.000 2.715 12 L HA -0.054 4.283 4.340 -0.006 0.000 0.317 12 L C 0.552 177.365 176.870 -0.095 0.000 1.263 12 L CA 0.357 55.147 54.840 -0.083 0.000 0.860 12 L CB 0.363 42.363 42.059 -0.098 0.000 1.103 12 L HN 0.536 nan 8.230 nan 0.000 0.522 13 E N 4.957 125.108 120.200 -0.081 0.000 2.145 13 E HA 0.478 4.825 4.350 -0.006 0.000 0.262 13 E C -1.020 175.543 176.600 -0.062 0.000 0.883 13 E CA -0.768 55.590 56.400 -0.069 0.000 0.748 13 E CB 0.868 30.542 29.700 -0.044 0.000 1.140 13 E HN 0.596 nan 8.360 nan 0.000 0.417 14 L N 4.146 125.326 121.223 -0.073 0.000 2.456 14 L HA 0.409 4.746 4.340 -0.006 0.000 0.257 14 L C -1.696 175.281 176.870 0.179 0.000 1.162 14 L CA -2.133 52.704 54.840 -0.005 0.000 0.808 14 L CB 0.395 42.326 42.059 -0.213 0.000 1.136 14 L HN 0.524 nan 8.230 nan 0.000 0.466 15 P HA 0.117 nan 4.420 nan 0.000 0.274 15 P C -1.055 176.269 177.300 0.040 0.000 1.246 15 P CA -0.243 62.964 63.100 0.177 0.000 0.795 15 P CB 1.366 32.982 31.700 -0.140 0.000 1.006 16 V N 1.346 121.292 119.914 0.054 0.000 2.495 16 V HA 0.199 4.315 4.120 -0.006 0.000 0.298 16 V C 0.569 176.589 176.094 -0.123 0.000 1.031 16 V CA -0.707 61.548 62.300 -0.076 0.000 0.871 16 V CB 1.329 33.054 31.823 -0.164 0.000 0.988 16 V HN 0.516 nan 8.190 nan 0.000 0.432 17 E N 2.337 122.463 120.200 -0.122 0.000 2.413 17 E HA 0.110 4.457 4.350 -0.006 0.000 0.263 17 E C -0.051 176.421 176.600 -0.214 0.000 1.015 17 E CA -0.349 55.978 56.400 -0.121 0.000 0.916 17 E CB 0.742 30.399 29.700 -0.071 0.000 0.947 17 E HN 0.371 nan 8.360 nan 0.000 0.440 18 R N 1.893 122.248 120.500 -0.242 0.000 2.309 18 R HA 0.083 4.419 4.340 -0.006 0.000 0.331 18 R C 0.866 176.995 176.300 -0.286 0.000 1.116 18 R CA 0.238 56.089 56.100 -0.415 0.000 0.970 18 R CB -0.068 29.806 30.300 -0.711 0.000 1.024 18 R HN 0.646 nan 8.270 nan 0.000 0.472 19 G N 2.306 110.956 108.800 -0.250 0.000 2.539 19 G HA2 -0.075 3.881 3.960 -0.006 0.000 0.215 19 G HA3 -0.075 3.881 3.960 -0.006 0.000 0.215 19 G C -0.229 174.596 174.900 -0.125 0.000 1.141 19 G CA 0.346 45.365 45.100 -0.135 0.000 0.806 19 G HN 0.606 nan 8.290 nan 0.000 0.533 20 C N 1.623 120.792 119.300 -0.218 0.000 2.396 20 C HA 0.658 5.114 4.460 -0.006 0.000 0.321 20 C C -1.596 173.173 174.990 -0.368 0.000 1.233 20 C CA -1.974 56.928 59.018 -0.193 0.000 1.440 20 C CB 1.961 29.646 27.740 -0.092 0.000 2.110 20 C HN 0.183 nan 8.230 nan 0.000 0.473 21 P HA 0.117 nan 4.420 nan 0.000 0.249 21 P C 0.144 177.002 177.300 -0.737 0.000 1.241 21 P CA 0.746 63.455 63.100 -0.651 0.000 0.781 21 P CB -0.176 30.823 31.700 -1.170 0.000 1.088 22 F N 0.024 119.961 119.950 -0.021 0.000 2.735 22 F HA 0.599 5.123 4.527 -0.005 0.000 0.308 22 F C 0.654 176.442 175.800 -0.019 0.000 1.112 22 F CA -0.445 57.615 58.000 0.101 0.000 1.235 22 F CB 0.776 39.948 39.000 0.286 0.000 1.027 22 F HN -0.113 nan 8.300 nan 0.000 0.528 23 A N 1.109 123.777 122.820 -0.252 0.000 2.572 23 A HA 0.519 4.835 4.320 -0.006 0.000 0.303 23 A C -3.021 174.124 177.584 -0.731 0.000 1.059 23 A CA -1.109 50.610 52.037 -0.530 0.000 0.788 23 A CB 0.920 19.832 19.000 -0.147 0.000 1.282 23 A HN -0.116 nan 8.150 nan 0.000 0.397 24 P HA 0.432 nan 4.420 nan 0.000 0.274 24 P C -2.658 174.295 177.300 -0.578 0.000 1.246 24 P CA -1.268 61.355 63.100 -0.796 0.000 0.795 24 P CB -0.499 30.704 31.700 -0.827 0.000 1.006 25 P HA -0.105 nan 4.420 nan 0.000 0.259 25 P C 0.946 178.023 177.300 -0.372 0.000 1.163 25 P CA 0.668 63.403 63.100 -0.608 0.000 0.760 25 P CB -0.069 31.014 31.700 -1.028 0.000 0.762 26 A N 5.111 127.792 122.820 -0.232 0.000 1.927 26 A HA -0.264 4.052 4.320 -0.006 0.000 0.220 26 A C 2.194 179.740 177.584 -0.063 0.000 1.185 26 A CA 2.328 54.294 52.037 -0.118 0.000 0.639 26 A CB -1.560 17.387 19.000 -0.088 0.000 0.820 26 A HN 0.564 nan 8.150 nan 0.000 0.451 27 A N -1.383 121.386 122.820 -0.085 0.000 1.948 27 A HA -0.183 4.133 4.320 -0.006 0.000 0.220 27 A C 2.099 179.764 177.584 0.135 0.000 1.177 27 A CA 1.579 53.611 52.037 -0.009 0.000 0.636 27 A CB -0.894 18.078 19.000 -0.047 0.000 0.815 27 A HN 0.733 nan 8.150 nan 0.000 0.449 28 Y N -0.161 120.101 120.300 -0.063 0.000 2.097 28 Y HA -0.225 4.321 4.550 -0.006 0.000 0.282 28 Y C 2.838 178.761 175.900 0.039 0.000 1.152 28 Y CA 0.827 58.936 58.100 0.016 0.000 1.136 28 Y CB -0.116 38.354 38.460 0.016 0.000 0.975 28 Y HN 0.324 nan 8.280 nan 0.000 0.498 29 E N 0.563 120.871 120.200 0.181 0.000 2.051 29 E HA -0.188 4.159 4.350 -0.006 0.000 0.192 29 E C 2.012 178.670 176.600 0.097 0.000 0.991 29 E CA 1.096 57.572 56.400 0.127 0.000 0.799 29 E CB -0.458 29.297 29.700 0.092 0.000 0.748 29 E HN 0.512 nan 8.360 nan 0.000 0.449 30 R N 0.296 120.839 120.500 0.072 0.000 2.193 30 R HA -0.009 4.328 4.340 -0.006 0.000 0.229 30 R C 2.498 178.830 176.300 0.053 0.000 1.110 30 R CA 0.497 56.627 56.100 0.049 0.000 0.988 30 R CB -0.223 30.092 30.300 0.025 0.000 0.871 30 R HN 0.152 nan 8.270 nan 0.000 0.458 31 L N -0.145 121.123 121.223 0.074 0.000 2.095 31 L HA -0.068 4.269 4.340 -0.006 0.000 0.204 31 L C 2.737 179.662 176.870 0.091 0.000 1.080 31 L CA 0.967 55.851 54.840 0.072 0.000 0.759 31 L CB -0.221 41.883 42.059 0.073 0.000 0.914 31 L HN 0.100 nan 8.230 nan 0.000 0.439 32 R N 0.319 120.882 120.500 0.105 0.000 2.092 32 R HA -0.170 4.167 4.340 -0.006 0.000 0.231 32 R C 2.013 178.353 176.300 0.066 0.000 1.119 32 R CA 1.451 57.604 56.100 0.088 0.000 0.970 32 R CB -0.042 30.318 30.300 0.099 0.000 0.864 32 R HN 0.429 nan 8.270 nan 0.000 0.440 33 E N -0.378 119.860 120.200 0.064 0.000 2.209 33 E HA -0.241 4.106 4.350 -0.006 0.000 0.196 33 E C 2.059 178.683 176.600 0.039 0.000 0.993 33 E CA 1.083 57.512 56.400 0.048 0.000 0.819 33 E CB -0.064 29.663 29.700 0.046 0.000 0.745 33 E HN 0.253 nan 8.360 nan 0.000 0.477 34 R N 0.159 120.685 120.500 0.043 0.000 2.062 34 R HA 0.088 4.425 4.340 -0.006 0.000 0.226 34 R C 0.067 176.390 176.300 0.039 0.000 1.125 34 R CA 1.173 57.296 56.100 0.038 0.000 0.966 34 R CB 0.326 30.650 30.300 0.039 0.000 0.861 34 R HN 0.099 nan 8.270 nan 0.000 0.433 35 A N -1.524 121.324 122.820 0.047 0.000 2.567 35 A HA 0.376 4.693 4.320 -0.006 0.000 0.291 35 A C -2.512 175.095 177.584 0.038 0.000 1.048 35 A CA -1.203 50.858 52.037 0.039 0.000 0.661 35 A CB 1.077 20.106 19.000 0.048 0.000 1.288 35 A HN 0.023 nan 8.150 nan 0.000 0.424 36 P HA 0.122 nan 4.420 nan 0.000 0.219 36 P C -0.103 177.188 177.300 -0.014 0.000 1.150 36 P CA 1.107 64.200 63.100 -0.012 0.000 0.814 36 P CB 0.131 31.808 31.700 -0.039 0.000 0.787 37 I N -0.667 119.909 120.570 0.010 0.000 2.533 37 I HA 0.305 4.472 4.170 -0.006 0.000 0.290 37 I C -0.538 175.682 176.117 0.171 0.000 1.056 37 I CA -0.767 60.564 61.300 0.051 0.000 1.057 37 I CB 2.157 40.121 38.000 -0.059 0.000 1.240 37 I HN -0.217 nan 8.210 nan 0.000 0.423 38 N N 4.683 123.550 118.700 0.278 0.000 2.225 38 N HA 0.290 5.027 4.740 -0.006 0.000 0.298 38 N C -1.155 174.537 175.510 0.304 0.000 1.076 38 N CA -0.837 52.379 53.050 0.277 0.000 0.792 38 N CB 3.052 41.632 38.487 0.156 0.000 1.498 38 N HN 0.502 nan 8.380 nan 0.000 0.474 39 K N 1.445 121.937 120.400 0.153 0.000 2.312 39 K HA 0.375 4.692 4.320 -0.006 0.000 0.287 39 K C -0.217 176.281 176.600 -0.170 0.000 1.062 39 K CA -0.471 55.661 56.287 -0.258 0.000 0.934 39 K CB 0.433 32.546 32.500 -0.645 0.000 1.027 39 K HN 0.418 nan 8.250 nan 0.000 0.478 40 V N 0.971 120.779 119.914 -0.177 0.000 3.158 40 V HA 0.637 4.754 4.120 -0.006 0.000 0.315 40 V C -0.453 175.546 176.094 -0.158 0.000 1.148 40 V CA -1.303 60.898 62.300 -0.165 0.000 1.042 40 V CB 1.667 33.361 31.823 -0.216 0.000 1.101 40 V HN 0.668 nan 8.190 nan 0.000 0.448 41 R N 0.899 121.320 120.500 -0.131 0.000 2.404 41 R HA 0.635 4.971 4.340 -0.006 0.000 0.291 41 R C -1.366 174.902 176.300 -0.054 0.000 1.025 41 R CA -0.696 55.349 56.100 -0.092 0.000 0.991 41 R CB 1.233 31.486 30.300 -0.078 0.000 1.053 41 R HN 0.685 nan 8.270 nan 0.000 0.479 42 L N 1.914 123.128 121.223 -0.015 0.000 2.305 42 L HA 0.272 4.609 4.340 -0.006 0.000 0.284 42 L C 1.435 178.327 176.870 0.037 0.000 1.013 42 L CA 0.230 55.102 54.840 0.055 0.000 0.819 42 L CB 1.818 43.930 42.059 0.089 0.000 1.227 42 L HN 0.675 nan 8.230 nan 0.000 0.417 43 T N 0.113 114.691 114.554 0.040 0.000 2.699 43 T HA -0.205 4.141 4.350 -0.006 0.000 0.268 43 T C 1.768 176.475 174.700 0.012 0.000 1.036 43 T CA 2.000 64.106 62.100 0.009 0.000 1.147 43 T CB -0.081 68.783 68.868 -0.007 0.000 0.862 43 T HN 0.802 nan 8.240 nan 0.000 0.446 44 S N 0.322 116.040 115.700 0.031 0.000 2.493 44 S HA 0.112 4.579 4.470 -0.006 0.000 0.243 44 S C 1.920 176.534 174.600 0.025 0.000 0.991 44 S CA 1.182 59.400 58.200 0.030 0.000 0.957 44 S CB -0.480 62.754 63.200 0.056 0.000 0.756 44 S HN 0.811 nan 8.310 nan 0.000 0.521 45 G N 0.149 108.960 108.800 0.019 0.000 2.391 45 G HA2 -0.077 3.880 3.960 -0.006 0.000 0.204 45 G HA3 -0.077 3.880 3.960 -0.006 0.000 0.204 45 G C 0.594 175.494 174.900 -0.000 0.000 1.012 45 G CA 0.006 45.109 45.100 0.006 0.000 0.651 45 G HN 0.974 nan 8.290 nan 0.000 0.494 46 G N -0.549 108.257 108.800 0.010 0.000 2.529 46 G HA2 0.513 4.469 3.960 -0.006 0.000 0.234 46 G HA3 0.513 4.469 3.960 -0.006 0.000 0.234 46 G C -0.047 174.829 174.900 -0.039 0.000 1.527 46 G CA 0.673 45.768 45.100 -0.009 0.000 1.062 46 G HN 0.642 nan 8.290 nan 0.000 0.558 47 Q N -1.975 117.783 119.800 -0.070 0.000 2.426 47 Q HA 0.550 4.886 4.340 -0.006 0.000 0.278 47 Q C -1.168 174.722 176.000 -0.183 0.000 1.007 47 Q CA -0.627 55.095 55.803 -0.136 0.000 0.850 47 Q CB 2.440 31.074 28.738 -0.174 0.000 1.427 47 Q HN 0.911 nan 8.270 nan 0.000 0.391 48 A N 0.945 123.620 122.820 -0.241 0.000 2.586 48 A HA 0.684 5.000 4.320 -0.006 0.000 0.290 48 A C -2.311 175.104 177.584 -0.282 0.000 1.086 48 A CA -0.770 51.109 52.037 -0.264 0.000 0.665 48 A CB 0.802 19.732 19.000 -0.116 0.000 1.279 48 A HN 0.622 nan 8.150 nan 0.000 0.423 49 W N 0.680 121.964 121.300 -0.027 0.000 2.272 49 W HA 0.501 5.157 4.660 -0.006 0.000 0.318 49 W C 0.140 176.651 176.519 -0.013 0.000 1.255 49 W CA 0.268 57.601 57.345 -0.020 0.000 1.200 49 W CB 0.791 30.219 29.460 -0.054 0.000 1.170 49 W HN 0.612 nan 8.180 nan 0.000 0.549 50 W N 5.533 126.860 121.300 0.045 0.000 2.336 50 W HA 0.515 5.171 4.660 -0.007 0.000 0.315 50 W C -1.439 175.017 176.519 -0.104 0.000 1.016 50 W CA -1.033 56.240 57.345 -0.120 0.000 1.318 50 W CB 1.204 30.564 29.460 -0.167 0.000 1.247 50 W HN -0.070 nan 8.180 nan 0.000 0.414 51 V N 6.551 126.211 119.914 -0.423 0.000 2.408 51 V HA 0.048 4.164 4.120 -0.006 0.000 0.267 51 V C 0.702 176.530 176.094 -0.444 0.000 1.047 51 V CA 0.574 62.660 62.300 -0.356 0.000 0.937 51 V CB 1.196 32.791 31.823 -0.381 0.000 0.999 51 V HN 0.649 nan 8.190 nan 0.000 0.472 52 S N 2.865 118.450 115.700 -0.192 0.000 2.514 52 S HA 0.188 4.655 4.470 -0.006 0.000 0.223 52 S C 1.188 175.750 174.600 -0.064 0.000 1.046 52 S CA 0.330 58.463 58.200 -0.111 0.000 0.914 52 S CB 0.538 63.777 63.200 0.065 0.000 0.807 52 S HN 0.867 nan 8.310 nan 0.000 0.497 53 G N 1.042 109.804 108.800 -0.063 0.000 2.442 53 G HA2 0.202 4.159 3.960 -0.006 0.000 0.249 53 G HA3 0.202 4.159 3.960 -0.006 0.000 0.249 53 G C 0.430 175.302 174.900 -0.047 0.000 1.263 53 G CA -0.177 44.905 45.100 -0.030 0.000 0.846 53 G HN 0.284 nan 8.290 nan 0.000 0.555 54 H N 1.469 120.483 119.070 -0.093 0.000 2.321 54 H HA -0.095 4.458 4.556 -0.006 0.000 0.300 54 H C 2.175 177.396 175.328 -0.178 0.000 1.087 54 H CA 2.021 57.998 56.048 -0.118 0.000 1.319 54 H CB 0.142 29.827 29.762 -0.128 0.000 1.379 54 H HN 0.617 nan 8.280 nan 0.000 0.501 55 E N 0.757 120.991 120.200 0.056 0.000 2.077 55 E HA -0.141 4.206 4.350 -0.006 0.000 0.193 55 E C 2.173 178.683 176.600 -0.149 0.000 0.989 55 E CA 1.488 57.863 56.400 -0.042 0.000 0.800 55 E CB 0.002 29.674 29.700 -0.047 0.000 0.746 55 E HN 0.499 nan 8.360 nan 0.000 0.452 56 E N -0.162 119.952 120.200 -0.143 0.000 2.150 56 E HA -0.061 4.285 4.350 -0.006 0.000 0.193 56 E C 1.834 178.286 176.600 -0.248 0.000 0.985 56 E CA 1.078 57.371 56.400 -0.177 0.000 0.814 56 E CB -0.407 29.197 29.700 -0.161 0.000 0.752 56 E HN 0.336 nan 8.360 nan 0.000 0.466 57 A N 1.173 123.823 122.820 -0.283 0.000 1.865 57 A HA -0.248 4.069 4.320 -0.006 0.000 0.217 57 A C 2.071 179.443 177.584 -0.354 0.000 1.191 57 A CA 1.849 53.687 52.037 -0.332 0.000 0.623 57 A CB -0.451 18.330 19.000 -0.365 0.000 0.826 57 A HN 0.122 nan 8.150 nan 0.000 0.444 58 R N -0.395 119.814 120.500 -0.484 0.000 2.081 58 R HA -0.049 4.287 4.340 -0.006 0.000 0.235 58 R C 2.516 178.584 176.300 -0.386 0.000 1.131 58 R CA 1.206 56.870 56.100 -0.726 0.000 0.960 58 R CB -0.623 29.058 30.300 -1.033 0.000 0.856 58 R HN 0.512 nan 8.270 nan 0.000 0.436 59 A N 0.907 123.567 122.820 -0.266 0.000 1.859 59 A HA -0.212 4.105 4.320 -0.006 0.000 0.218 59 A C 2.407 179.968 177.584 -0.039 0.000 1.209 59 A CA 2.148 54.114 52.037 -0.119 0.000 0.639 59 A CB -0.968 17.965 19.000 -0.111 0.000 0.835 59 A HN 0.139 nan 8.150 nan 0.000 0.450 60 V N 0.027 119.849 119.914 -0.153 0.000 2.295 60 V HA -0.240 3.876 4.120 -0.006 0.000 0.246 60 V C 2.532 178.615 176.094 -0.019 0.000 1.049 60 V CA 1.928 64.088 62.300 -0.234 0.000 1.024 60 V CB -0.811 30.589 31.823 -0.706 0.000 0.648 60 V HN 0.565 nan 8.190 nan 0.000 0.447 61 L N -0.024 121.178 121.223 -0.036 0.000 2.261 61 L HA -0.158 4.179 4.340 -0.006 0.000 0.216 61 L C 2.340 179.347 176.870 0.229 0.000 1.114 61 L CA 1.349 56.250 54.840 0.102 0.000 0.777 61 L CB -0.545 41.587 42.059 0.122 0.000 0.910 61 L HN 0.406 nan 8.230 nan 0.000 0.440 62 A N -1.951 121.020 122.820 0.252 0.000 2.197 62 A HA -0.016 4.301 4.320 -0.006 0.000 0.210 62 A C 0.724 178.420 177.584 0.187 0.000 1.180 62 A CA -0.105 52.096 52.037 0.273 0.000 0.846 62 A CB 0.027 19.272 19.000 0.408 0.000 0.884 62 A HN 0.196 nan 8.150 nan 0.000 0.487 63 D N 0.477 121.005 120.400 0.213 0.000 2.336 63 D HA 0.353 4.989 4.640 -0.006 0.000 0.249 63 D C 1.389 177.801 176.300 0.186 0.000 1.213 63 D CA 0.483 54.606 54.000 0.206 0.000 0.870 63 D CB 1.131 42.119 40.800 0.313 0.000 1.076 63 D HN 0.084 nan 8.370 nan 0.000 0.483 64 G N 3.858 112.713 108.800 0.091 0.000 2.535 64 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.218 64 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.218 64 G C 1.458 176.361 174.900 0.006 0.000 1.122 64 G CA 0.159 45.299 45.100 0.066 0.000 0.769 64 G HN 0.496 nan 8.290 nan 0.000 0.549 65 R N -0.876 119.558 120.500 -0.109 0.000 2.237 65 R HA 0.053 4.390 4.340 -0.006 0.000 0.219 65 R C -0.077 175.987 176.300 -0.393 0.000 1.080 65 R CA 0.210 56.134 56.100 -0.292 0.000 0.995 65 R CB -0.084 29.936 30.300 -0.467 0.000 0.875 65 R HN 0.381 nan 8.270 nan 0.000 0.462 66 F N 0.824 120.787 119.950 0.022 0.000 2.329 66 F HA 0.180 4.703 4.527 -0.006 0.000 0.362 66 F C 0.640 176.474 175.800 0.055 0.000 1.113 66 F CA -0.614 57.399 58.000 0.021 0.000 1.212 66 F CB 0.986 39.985 39.000 -0.002 0.000 1.509 66 F HN -0.154 nan 8.300 nan 0.000 0.546 67 S N 1.094 116.905 115.700 0.184 0.000 2.573 67 S HA 0.092 4.558 4.470 -0.006 0.000 0.277 67 S C 1.076 175.833 174.600 0.261 0.000 1.346 67 S CA -0.294 58.020 58.200 0.190 0.000 1.034 67 S CB 0.719 64.014 63.200 0.159 0.000 0.879 67 S HN 0.561 nan 8.310 nan 0.000 0.528 68 S N 1.630 117.473 115.700 0.238 0.000 2.578 68 S HA 0.163 4.630 4.470 -0.006 0.000 0.231 68 S C -0.341 174.340 174.600 0.136 0.000 0.994 68 S CA -0.486 57.858 58.200 0.239 0.000 0.956 68 S CB 0.080 63.259 63.200 -0.034 0.000 0.870 68 S HN 0.794 nan 8.310 nan 0.000 0.494 69 D N 2.171 122.655 120.400 0.140 0.000 2.338 69 D HA 0.210 4.846 4.640 -0.006 0.000 0.255 69 D C 0.598 176.833 176.300 -0.108 0.000 1.237 69 D CA 0.073 54.080 54.000 0.012 0.000 0.883 69 D CB 0.856 41.693 40.800 0.061 0.000 1.087 69 D HN -0.150 nan 8.370 nan 0.000 0.485 70 K N 2.196 122.359 120.400 -0.395 0.000 2.504 70 K HA 0.046 4.362 4.320 -0.006 0.000 0.195 70 K C 1.547 178.028 176.600 -0.199 0.000 1.036 70 K CA 0.473 56.399 56.287 -0.602 0.000 0.984 70 K CB 0.153 32.290 32.500 -0.605 0.000 0.788 70 K HN 0.321 nan 8.250 nan 0.000 0.488 71 R N 0.512 120.959 120.500 -0.088 0.000 2.299 71 R HA 0.059 4.395 4.340 -0.006 0.000 0.197 71 R C -0.151 176.166 176.300 0.028 0.000 0.971 71 R CA 0.419 56.506 56.100 -0.022 0.000 1.030 71 R CB 0.121 30.415 30.300 -0.009 0.000 0.932 71 R HN 0.040 nan 8.270 nan 0.000 0.477 72 K N 1.394 121.836 120.400 0.071 0.000 2.234 72 K HA 0.086 4.403 4.320 -0.006 0.000 0.282 72 K C -0.732 175.949 176.600 0.136 0.000 1.039 72 K CA -0.581 55.773 56.287 0.111 0.000 0.928 72 K CB 1.000 33.590 32.500 0.149 0.000 1.039 72 K HN -0.157 nan 8.250 nan 0.000 0.470 73 D N 0.852 121.310 120.400 0.097 0.000 2.493 73 D HA 0.086 4.723 4.640 -0.006 0.000 0.240 73 D C 1.203 177.568 176.300 0.108 0.000 1.142 73 D CA 1.748 55.802 54.000 0.091 0.000 0.872 73 D CB 0.656 41.493 40.800 0.062 0.000 1.173 73 D HN 0.764 nan 8.370 nan 0.000 0.467 74 G N 2.509 111.377 108.800 0.113 0.000 2.194 74 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.236 74 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.236 74 G C 0.453 175.422 174.900 0.115 0.000 0.987 74 G CA -0.314 44.844 45.100 0.096 0.000 0.635 74 G HN 0.521 nan 8.290 nan 0.000 0.520 75 F N 4.721 124.701 119.950 0.050 0.000 2.623 75 F HA 0.387 4.911 4.527 -0.005 0.000 0.383 75 F C -0.626 175.212 175.800 0.063 0.000 1.077 75 F CA -0.594 57.441 58.000 0.057 0.000 1.268 75 F CB 0.464 39.493 39.000 0.049 0.000 1.053 75 F HN 0.087 nan 8.300 nan 0.000 0.571 76 P HA -0.035 nan 4.420 nan 0.000 0.264 76 P C -0.474 176.936 177.300 0.183 0.000 1.193 76 P CA 0.160 63.220 63.100 -0.067 0.000 0.763 76 P CB 0.721 32.301 31.700 -0.200 0.000 0.810 77 L N 3.699 125.036 121.223 0.190 0.000 2.865 77 L HA 0.167 4.503 4.340 -0.006 0.000 0.233 77 L C 1.327 178.334 176.870 0.228 0.000 1.320 77 L CA -0.361 54.602 54.840 0.205 0.000 1.225 77 L CB -0.771 41.369 42.059 0.134 0.000 1.542 77 L HN 0.323 nan 8.230 nan 0.000 0.432 78 F N 1.196 121.206 119.950 0.101 0.000 2.104 78 F HA -0.099 4.425 4.527 -0.004 0.000 0.288 78 F C 2.381 178.244 175.800 0.105 0.000 1.107 78 F CA 1.774 59.834 58.000 0.100 0.000 1.208 78 F CB 0.059 39.127 39.000 0.113 0.000 1.033 78 F HN 0.261 nan 8.300 nan 0.000 0.478 79 T N -0.746 113.869 114.554 0.102 0.000 3.145 79 T HA 0.340 4.687 4.350 -0.006 0.000 0.255 79 T C 0.153 174.882 174.700 0.049 0.000 1.039 79 T CA -0.092 62.000 62.100 -0.014 0.000 0.928 79 T CB -0.691 68.227 68.868 0.082 0.000 1.029 79 T HN 0.023 nan 8.240 nan 0.000 0.554 80 L N 1.233 122.513 121.223 0.095 0.000 2.346 80 L HA 0.566 4.903 4.340 -0.006 0.000 0.274 80 L C -0.164 176.740 176.870 0.057 0.000 1.007 80 L CA -1.174 53.717 54.840 0.085 0.000 0.818 80 L CB 1.714 43.854 42.059 0.136 0.000 1.284 80 L HN 0.060 nan 8.230 nan 0.000 0.424 81 D N 0.485 120.903 120.400 0.031 0.000 2.447 81 D HA 0.248 4.885 4.640 -0.006 0.000 0.265 81 D C 0.586 176.904 176.300 0.029 0.000 1.250 81 D CA 0.100 54.111 54.000 0.020 0.000 1.046 81 D CB 1.413 42.215 40.800 0.003 0.000 1.095 81 D HN 0.624 nan 8.370 nan 0.000 0.555 82 A N -0.123 122.709 122.820 0.020 0.000 1.943 82 A HA 0.155 4.471 4.320 -0.006 0.000 0.213 82 A C 1.852 179.442 177.584 0.010 0.000 1.181 82 A CA 1.478 53.529 52.037 0.023 0.000 0.653 82 A CB -0.553 18.458 19.000 0.018 0.000 0.833 82 A HN 0.495 nan 8.150 nan 0.000 0.451 83 A N -0.761 122.059 122.820 0.001 0.000 1.929 83 A HA -0.025 4.292 4.320 -0.006 0.000 0.216 83 A C 2.221 179.795 177.584 -0.016 0.000 1.176 83 A CA 2.130 54.161 52.037 -0.010 0.000 0.628 83 A CB -1.059 17.931 19.000 -0.016 0.000 0.816 83 A HN 0.383 nan 8.150 nan 0.000 0.444 84 T N 0.068 114.616 114.554 -0.011 0.000 2.867 84 T HA -0.025 4.321 4.350 -0.006 0.000 0.268 84 T C 1.798 176.487 174.700 -0.019 0.000 1.057 84 T CA 1.106 63.196 62.100 -0.017 0.000 1.136 84 T CB -0.237 68.627 68.868 -0.006 0.000 0.874 84 T HN 0.366 nan 8.240 nan 0.000 0.466 85 L N 0.747 121.967 121.223 -0.004 0.000 2.072 85 L HA -0.071 4.266 4.340 -0.006 0.000 0.205 85 L C 2.762 179.619 176.870 -0.022 0.000 1.079 85 L CA 1.465 56.297 54.840 -0.012 0.000 0.752 85 L CB -0.383 41.692 42.059 0.026 0.000 0.906 85 L HN 0.310 nan 8.230 nan 0.000 0.436 86 Q N -0.532 119.261 119.800 -0.012 0.000 2.124 86 Q HA -0.313 4.024 4.340 -0.006 0.000 0.202 86 Q C 2.124 178.109 176.000 -0.025 0.000 0.977 86 Q CA 1.915 57.709 55.803 -0.015 0.000 0.850 86 Q CB 0.006 28.738 28.738 -0.010 0.000 0.901 86 Q HN 0.434 nan 8.270 nan 0.000 0.429 87 Q N 0.636 120.417 119.800 -0.032 0.000 2.050 87 Q HA -0.126 4.211 4.340 -0.006 0.000 0.202 87 Q C 1.921 177.896 176.000 -0.041 0.000 0.980 87 Q CA 1.705 57.484 55.803 -0.039 0.000 0.840 87 Q CB -0.435 28.273 28.738 -0.050 0.000 0.898 87 Q HN 0.560 nan 8.270 nan 0.000 0.424 88 L N -0.081 121.113 121.223 -0.048 0.000 2.187 88 L HA -0.125 4.211 4.340 -0.006 0.000 0.213 88 L C 1.951 178.790 176.870 -0.052 0.000 1.100 88 L CA 1.238 56.043 54.840 -0.058 0.000 0.765 88 L CB -0.277 41.727 42.059 -0.092 0.000 0.904 88 L HN 0.169 nan 8.230 nan 0.000 0.437 89 R N -0.963 119.511 120.500 -0.044 0.000 2.391 89 R HA 0.099 4.436 4.340 -0.006 0.000 0.249 89 R C 0.822 177.110 176.300 -0.021 0.000 0.957 89 R CA -0.017 56.064 56.100 -0.031 0.000 1.093 89 R CB 0.224 30.510 30.300 -0.023 0.000 1.156 89 R HN 0.127 nan 8.270 nan 0.000 0.526 90 S N 0.407 116.093 115.700 -0.023 0.000 2.749 90 S HA 0.079 4.546 4.470 -0.006 0.000 0.246 90 S C -0.263 174.327 174.600 -0.017 0.000 1.023 90 S CA -0.477 57.712 58.200 -0.018 0.000 1.012 90 S CB 0.389 63.576 63.200 -0.021 0.000 0.942 90 S HN 0.367 nan 8.310 nan 0.000 0.531 91 Q N -0.100 119.691 119.800 -0.016 0.000 2.738 91 Q HA 0.518 4.854 4.340 -0.006 0.000 0.301 91 Q C -3.490 172.508 176.000 -0.004 0.000 0.901 91 Q CA -2.006 53.791 55.803 -0.010 0.000 0.756 91 Q CB 0.042 28.770 28.738 -0.015 0.000 1.463 91 Q HN -0.137 nan 8.270 nan 0.000 0.432 92 P HA 0.166 nan 4.420 nan 0.000 0.268 92 P C -2.414 174.893 177.300 0.011 0.000 1.208 92 P CA -0.490 62.618 63.100 0.013 0.000 0.777 92 P CB -0.105 31.609 31.700 0.024 0.000 0.875 93 P HA 0.109 nan 4.420 nan 0.000 0.275 93 P C -0.589 176.727 177.300 0.027 0.000 1.228 93 P CA 0.110 63.214 63.100 0.007 0.000 0.786 93 P CB 0.710 32.416 31.700 0.011 0.000 0.927 94 L N 2.504 123.737 121.223 0.017 0.000 2.439 94 L HA 0.308 4.645 4.340 -0.006 0.000 0.259 94 L C 2.451 179.361 176.870 0.067 0.000 1.129 94 L CA -0.667 54.200 54.840 0.044 0.000 0.803 94 L CB 0.259 42.336 42.059 0.029 0.000 1.161 94 L HN 0.415 nan 8.230 nan 0.000 0.462 95 M N 0.704 120.371 119.600 0.113 0.000 2.149 95 M HA -0.177 4.300 4.480 -0.006 0.000 0.261 95 M C 1.639 178.028 176.300 0.147 0.000 1.064 95 M CA 1.810 57.229 55.300 0.199 0.000 1.102 95 M CB 0.004 32.739 32.600 0.226 0.000 1.369 95 M HN 0.530 nan 8.290 nan 0.000 0.408 96 L N 0.077 121.318 121.223 0.030 0.000 2.549 96 L HA 0.080 4.416 4.340 -0.006 0.000 0.229 96 L C 1.552 178.269 176.870 -0.255 0.000 1.158 96 L CA 1.325 56.081 54.840 -0.142 0.000 0.842 96 L CB -0.580 41.443 42.059 -0.059 0.000 0.952 96 L HN 0.424 nan 8.230 nan 0.000 0.452 97 G N -1.220 107.504 108.800 -0.127 0.000 3.969 97 G HA2 0.326 4.282 3.960 -0.006 0.000 0.291 97 G HA3 0.326 4.282 3.960 -0.006 0.000 0.291 97 G C 0.087 174.963 174.900 -0.040 0.000 1.016 97 G CA -0.246 44.776 45.100 -0.129 0.000 0.819 97 G HN 0.273 nan 8.290 nan 0.000 0.493 98 M N -0.968 118.654 119.600 0.037 0.000 2.644 98 M HA 0.686 5.163 4.480 -0.006 0.000 0.304 98 M C -1.686 174.710 176.300 0.161 0.000 1.215 98 M CA -0.998 54.366 55.300 0.107 0.000 0.871 98 M CB 2.080 34.764 32.600 0.141 0.000 1.740 98 M HN -0.285 nan 8.290 nan 0.000 0.464 99 D N 0.382 120.869 120.400 0.146 0.000 2.506 99 D HA 0.586 5.223 4.640 -0.006 0.000 0.254 99 D C 0.892 177.281 176.300 0.148 0.000 1.089 99 D CA 0.321 54.407 54.000 0.143 0.000 1.050 99 D CB 0.902 41.770 40.800 0.113 0.000 1.221 99 D HN 0.926 nan 8.370 nan 0.000 0.589 100 G N 0.533 109.402 108.800 0.115 0.000 2.638 100 G HA2 -0.366 3.591 3.960 -0.006 0.000 0.458 100 G HA3 -0.366 3.591 3.960 -0.006 0.000 0.458 100 G C 1.230 176.181 174.900 0.085 0.000 1.250 100 G CA 2.388 47.541 45.100 0.089 0.000 0.928 100 G HN 0.675 nan 8.290 nan 0.000 0.584 101 A N -0.820 122.031 122.820 0.052 0.000 1.884 101 A HA -0.191 4.126 4.320 -0.006 0.000 0.219 101 A C 2.327 179.938 177.584 0.046 0.000 1.197 101 A CA 2.912 54.969 52.037 0.034 0.000 0.637 101 A CB -0.872 18.144 19.000 0.027 0.000 0.827 101 A HN 0.927 nan 8.150 nan 0.000 0.450 102 E N -1.336 118.905 120.200 0.069 0.000 2.097 102 E HA -0.296 4.050 4.350 -0.006 0.000 0.196 102 E C 1.971 178.643 176.600 0.120 0.000 1.000 102 E CA 1.488 57.937 56.400 0.081 0.000 0.804 102 E CB -0.329 29.423 29.700 0.086 0.000 0.740 102 E HN 0.877 nan 8.360 nan 0.000 0.454 103 H N -0.403 118.690 119.070 0.038 0.000 2.256 103 H HA -0.091 4.461 4.556 -0.006 0.000 0.299 103 H C 2.236 177.570 175.328 0.009 0.000 1.071 103 H CA 1.763 57.835 56.048 0.040 0.000 1.280 103 H CB -0.026 29.740 29.762 0.007 0.000 1.370 103 H HN 0.125 nan 8.280 nan 0.000 0.490 104 S N 0.962 116.539 115.700 -0.205 0.000 2.378 104 S HA -0.285 4.181 4.470 -0.006 0.000 0.229 104 S C 2.416 176.923 174.600 -0.155 0.000 1.052 104 S CA 1.359 59.403 58.200 -0.261 0.000 1.084 104 S CB -0.707 62.422 63.200 -0.118 0.000 0.950 104 S HN 0.655 nan 8.310 nan 0.000 0.440 105 A N 1.194 123.976 122.820 -0.063 0.000 1.978 105 A HA 0.064 4.380 4.320 -0.006 0.000 0.220 105 A C 2.274 179.848 177.584 -0.017 0.000 1.170 105 A CA 1.828 53.849 52.037 -0.026 0.000 0.636 105 A CB -0.875 18.128 19.000 0.004 0.000 0.810 105 A HN 0.585 nan 8.150 nan 0.000 0.448 106 A N -1.261 121.552 122.820 -0.012 0.000 2.072 106 A HA 0.112 4.428 4.320 -0.006 0.000 0.216 106 A C 2.139 179.724 177.584 0.002 0.000 1.156 106 A CA 1.217 53.270 52.037 0.026 0.000 0.701 106 A CB -0.245 18.811 19.000 0.092 0.000 0.816 106 A HN 0.530 nan 8.150 nan 0.000 0.458 107 R N -0.969 119.471 120.500 -0.099 0.000 2.123 107 R HA 0.114 4.451 4.340 -0.006 0.000 0.209 107 R C 2.196 178.460 176.300 -0.061 0.000 1.078 107 R CA 0.464 56.504 56.100 -0.101 0.000 1.028 107 R CB -0.132 30.002 30.300 -0.276 0.000 0.939 107 R HN 0.377 nan 8.270 nan 0.000 0.463 108 R N 0.841 121.292 120.500 -0.082 0.000 2.112 108 R HA -0.123 4.214 4.340 -0.006 0.000 0.242 108 R C -0.908 175.388 176.300 -0.007 0.000 1.137 108 R CA 2.322 58.395 56.100 -0.044 0.000 0.944 108 R CB -1.074 29.198 30.300 -0.046 0.000 0.857 108 R HN 0.339 nan 8.270 nan 0.000 0.435 109 P HA -0.105 nan 4.420 nan 0.000 0.236 109 P C 0.692 178.016 177.300 0.039 0.000 1.172 109 P CA 1.145 64.257 63.100 0.020 0.000 0.759 109 P CB 0.284 31.998 31.700 0.023 0.000 0.843 110 V N -1.383 118.566 119.914 0.059 0.000 3.485 110 V HA 0.136 4.253 4.120 -0.006 0.000 0.280 110 V C 2.056 178.251 176.094 0.168 0.000 1.495 110 V CA -0.042 62.324 62.300 0.110 0.000 1.018 110 V CB -0.261 31.655 31.823 0.154 0.000 0.818 110 V HN -0.153 nan 8.190 nan 0.000 0.436 111 I N 1.190 121.828 120.570 0.114 0.000 2.315 111 I HA -0.185 3.981 4.170 -0.006 0.000 0.251 111 I C 2.389 178.588 176.117 0.137 0.000 1.125 111 I CA 1.943 63.321 61.300 0.130 0.000 1.392 111 I CB -0.601 37.424 38.000 0.042 0.000 1.065 111 I HN 0.487 nan 8.210 nan 0.000 0.424 112 G N 0.049 108.886 108.800 0.062 0.000 2.471 112 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.219 112 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.219 112 G C 1.381 176.251 174.900 -0.049 0.000 1.125 112 G CA 0.223 45.331 45.100 0.013 0.000 0.775 112 G HN 0.336 nan 8.290 nan 0.000 0.548 113 E N -0.163 119.968 120.200 -0.116 0.000 2.516 113 E HA 0.023 4.369 4.350 -0.006 0.000 0.199 113 E C 0.309 176.461 176.600 -0.746 0.000 1.069 113 E CA 0.357 56.505 56.400 -0.420 0.000 0.876 113 E CB -0.052 29.319 29.700 -0.548 0.000 0.843 113 E HN 0.608 nan 8.360 nan 0.000 0.530 114 F N 0.124 120.053 119.950 -0.034 0.000 2.791 114 F HA 0.067 4.589 4.527 -0.007 0.000 0.316 114 F C 1.052 176.830 175.800 -0.036 0.000 1.134 114 F CA -0.508 57.469 58.000 -0.039 0.000 1.222 114 F CB 0.193 39.165 39.000 -0.047 0.000 1.034 114 F HN -0.234 nan 8.300 nan 0.000 0.516 115 T N -2.791 111.796 114.554 0.054 0.000 2.748 115 T HA 0.173 4.520 4.350 -0.006 0.000 0.304 115 T C 1.485 176.199 174.700 0.023 0.000 1.041 115 T CA -0.432 61.689 62.100 0.035 0.000 1.033 115 T CB 1.269 70.141 68.868 0.007 0.000 0.995 115 T HN -0.068 nan 8.240 nan 0.000 0.536 116 V N 1.214 121.139 119.914 0.019 0.000 2.295 116 V HA -0.114 4.003 4.120 -0.006 0.000 0.246 116 V C 2.915 179.012 176.094 0.004 0.000 1.049 116 V CA 1.886 64.196 62.300 0.016 0.000 1.024 116 V CB -0.955 30.878 31.823 0.015 0.000 0.648 116 V HN 0.912 nan 8.190 nan 0.000 0.447 117 K N 0.577 120.975 120.400 -0.003 0.000 2.002 117 K HA -0.223 4.094 4.320 -0.006 0.000 0.209 117 K C 2.347 178.933 176.600 -0.025 0.000 1.048 117 K CA 1.885 58.165 56.287 -0.012 0.000 0.930 117 K CB -0.291 32.201 32.500 -0.013 0.000 0.714 117 K HN 0.258 nan 8.250 nan 0.000 0.438 118 R N 0.583 121.061 120.500 -0.037 0.000 2.094 118 R HA -0.123 4.213 4.340 -0.006 0.000 0.239 118 R C 2.323 178.580 176.300 -0.071 0.000 1.137 118 R CA 1.493 57.552 56.100 -0.069 0.000 0.943 118 R CB -0.719 29.519 30.300 -0.103 0.000 0.850 118 R HN 0.149 nan 8.270 nan 0.000 0.433 119 L N 0.078 121.273 121.223 -0.047 0.000 2.201 119 L HA 0.066 4.403 4.340 -0.006 0.000 0.212 119 L C 2.235 179.095 176.870 -0.016 0.000 1.105 119 L CA 1.859 56.682 54.840 -0.028 0.000 0.775 119 L CB -1.203 40.865 42.059 0.016 0.000 0.913 119 L HN 0.337 nan 8.230 nan 0.000 0.440 120 A N -0.416 122.396 122.820 -0.012 0.000 1.877 120 A HA -0.169 4.148 4.320 -0.006 0.000 0.216 120 A C 2.474 180.049 177.584 -0.014 0.000 1.186 120 A CA 1.792 53.824 52.037 -0.007 0.000 0.620 120 A CB -0.859 18.138 19.000 -0.005 0.000 0.822 120 A HN 0.368 nan 8.150 nan 0.000 0.443 121 A N -1.133 121.673 122.820 -0.024 0.000 2.070 121 A HA 0.014 4.331 4.320 -0.006 0.000 0.220 121 A C 2.040 179.607 177.584 -0.029 0.000 1.159 121 A CA 1.631 53.652 52.037 -0.027 0.000 0.656 121 A CB -0.436 18.543 19.000 -0.035 0.000 0.800 121 A HN 0.553 nan 8.150 nan 0.000 0.453 122 L N -0.229 120.973 121.223 -0.035 0.000 2.240 122 L HA 0.009 4.345 4.340 -0.006 0.000 0.211 122 L C 2.335 179.195 176.870 -0.018 0.000 1.106 122 L CA 1.755 56.573 54.840 -0.035 0.000 0.793 122 L CB -0.595 41.433 42.059 -0.052 0.000 0.927 122 L HN 0.531 nan 8.230 nan 0.000 0.446 123 R N 0.139 120.633 120.500 -0.010 0.000 2.136 123 R HA -0.223 4.114 4.340 -0.006 0.000 0.242 123 R C -0.562 175.738 176.300 0.000 0.000 1.131 123 R CA 2.542 58.642 56.100 -0.001 0.000 0.937 123 R CB -1.699 28.604 30.300 0.004 0.000 0.863 123 R HN 0.260 nan 8.270 nan 0.000 0.435 124 P HA -0.184 nan 4.420 nan 0.000 0.214 124 P C 0.770 178.073 177.300 0.004 0.000 1.163 124 P CA 1.501 64.601 63.100 -0.001 0.000 0.889 124 P CB -0.174 31.522 31.700 -0.007 0.000 0.790 125 R N -0.518 119.985 120.500 0.004 0.000 2.103 125 R HA -0.114 4.223 4.340 -0.006 0.000 0.242 125 R C 2.343 178.657 176.300 0.024 0.000 1.142 125 R CA 1.322 57.432 56.100 0.017 0.000 0.960 125 R CB -1.665 28.641 30.300 0.010 0.000 0.858 125 R HN 0.336 nan 8.270 nan 0.000 0.439 126 I N 0.930 121.507 120.570 0.012 0.000 2.142 126 I HA -0.272 3.894 4.170 -0.006 0.000 0.240 126 I C 2.768 178.899 176.117 0.023 0.000 1.078 126 I CA 1.186 62.495 61.300 0.015 0.000 1.343 126 I CB -0.427 37.576 38.000 0.005 0.000 1.046 126 I HN 0.122 nan 8.210 nan 0.000 0.405 127 Q N 0.797 120.606 119.800 0.015 0.000 2.077 127 Q HA -0.246 4.091 4.340 -0.006 0.000 0.206 127 Q C 1.887 177.902 176.000 0.024 0.000 0.989 127 Q CA 1.851 57.663 55.803 0.014 0.000 0.853 127 Q CB -0.417 28.326 28.738 0.008 0.000 0.907 127 Q HN 0.535 nan 8.270 nan 0.000 0.418 128 D N 0.194 120.610 120.400 0.026 0.000 2.104 128 D HA -0.157 4.480 4.640 -0.006 0.000 0.194 128 D C 2.091 178.423 176.300 0.055 0.000 0.994 128 D CA 0.998 55.017 54.000 0.033 0.000 0.830 128 D CB -0.265 40.553 40.800 0.030 0.000 0.959 128 D HN 0.291 nan 8.370 nan 0.000 0.452 129 I N 0.824 121.438 120.570 0.074 0.000 2.163 129 I HA -0.247 3.919 4.170 -0.006 0.000 0.243 129 I C 2.580 178.806 176.117 0.182 0.000 1.085 129 I CA 0.720 62.091 61.300 0.119 0.000 1.347 129 I CB -0.291 37.794 38.000 0.140 0.000 1.044 129 I HN -0.115 nan 8.210 nan 0.000 0.408 130 V N 0.923 120.917 119.914 0.133 0.000 2.295 130 V HA -0.320 3.797 4.120 -0.006 0.000 0.246 130 V C 1.956 178.091 176.094 0.069 0.000 1.049 130 V CA 2.331 64.700 62.300 0.114 0.000 1.024 130 V CB -0.786 31.054 31.823 0.028 0.000 0.648 130 V HN 0.401 nan 8.190 nan 0.000 0.447 131 D N -1.144 119.275 120.400 0.032 0.000 2.123 131 D HA -0.217 4.420 4.640 -0.006 0.000 0.196 131 D C 2.043 178.330 176.300 -0.023 0.000 0.992 131 D CA 1.681 55.680 54.000 -0.003 0.000 0.833 131 D CB -0.247 40.553 40.800 0.001 0.000 0.954 131 D HN 0.661 nan 8.370 nan 0.000 0.455 132 H N -0.372 118.621 119.070 -0.129 0.000 2.267 132 H HA -0.164 4.387 4.556 -0.008 0.000 0.297 132 H C 1.624 176.786 175.328 -0.276 0.000 1.080 132 H CA 1.702 57.596 56.048 -0.257 0.000 1.278 132 H CB -0.553 28.943 29.762 -0.445 0.000 1.365 132 H HN 0.107 nan 8.280 nan 0.000 0.489 133 F N 0.049 119.887 119.950 -0.187 0.000 2.216 133 F HA -0.124 4.399 4.527 -0.006 0.000 0.300 133 F C 2.501 178.184 175.800 -0.196 0.000 1.085 133 F CA 0.549 58.409 58.000 -0.233 0.000 1.326 133 F CB -0.374 38.578 39.000 -0.081 0.000 1.027 133 F HN 0.256 nan 8.300 nan 0.000 0.497 134 I N 0.029 120.588 120.570 -0.019 0.000 2.286 134 I HA -0.250 3.916 4.170 -0.006 0.000 0.248 134 I C 1.850 177.880 176.117 -0.145 0.000 1.115 134 I CA 1.431 62.671 61.300 -0.099 0.000 1.392 134 I CB -0.991 36.940 38.000 -0.114 0.000 1.065 134 I HN 0.099 nan 8.210 nan 0.000 0.418 135 D N 1.096 121.400 120.400 -0.159 0.000 2.077 135 D HA -0.172 4.465 4.640 -0.006 0.000 0.196 135 D C 1.727 177.941 176.300 -0.143 0.000 0.986 135 D CA 1.238 55.145 54.000 -0.155 0.000 0.829 135 D CB -0.336 40.369 40.800 -0.159 0.000 0.983 135 D HN 0.202 nan 8.370 nan 0.000 0.453 136 D N -0.153 120.116 120.400 -0.217 0.000 2.203 136 D HA -0.173 4.463 4.640 -0.006 0.000 0.199 136 D C 2.095 178.389 176.300 -0.011 0.000 0.997 136 D CA 0.793 54.716 54.000 -0.128 0.000 0.863 136 D CB -0.204 40.511 40.800 -0.141 0.000 0.928 136 D HN 0.288 nan 8.370 nan 0.000 0.458 137 M N -0.415 119.183 119.600 -0.003 0.000 2.098 137 M HA -0.050 4.427 4.480 -0.006 0.000 0.262 137 M C 1.766 178.164 176.300 0.163 0.000 1.072 137 M CA 0.829 56.183 55.300 0.090 0.000 1.133 137 M CB -0.149 32.445 32.600 -0.010 0.000 1.344 137 M HN -0.058 nan 8.290 nan 0.000 0.414 138 L N 0.134 121.350 121.223 -0.012 0.000 2.834 138 L HA -0.061 4.276 4.340 -0.006 0.000 0.252 138 L C 1.115 178.026 176.870 0.068 0.000 1.152 138 L CA -0.048 54.803 54.840 0.018 0.000 0.898 138 L CB -0.633 41.340 42.059 -0.142 0.000 1.078 138 L HN 0.304 nan 8.230 nan 0.000 0.439 139 A N -1.511 121.361 122.820 0.085 0.000 2.665 139 A HA 0.169 4.485 4.320 -0.006 0.000 0.268 139 A C 0.748 178.369 177.584 0.062 0.000 1.044 139 A CA -0.204 51.863 52.037 0.050 0.000 0.993 139 A CB 0.004 19.012 19.000 0.014 0.000 1.229 139 A HN 0.264 nan 8.150 nan 0.000 0.576 140 T N 0.231 114.844 114.554 0.099 0.000 2.919 140 T HA 0.335 4.681 4.350 -0.006 0.000 0.302 140 T C -0.011 174.712 174.700 0.039 0.000 1.031 140 T CA 0.283 62.426 62.100 0.071 0.000 1.127 140 T CB 0.862 69.785 68.868 0.093 0.000 0.952 140 T HN 0.328 nan 8.240 nan 0.000 0.540 141 D N 1.806 122.220 120.400 0.024 0.000 2.889 141 D HA 0.085 4.721 4.640 -0.006 0.000 0.243 141 D C -0.079 176.217 176.300 -0.006 0.000 1.270 141 D CA -0.411 53.595 54.000 0.011 0.000 0.838 141 D CB 0.080 40.889 40.800 0.016 0.000 1.040 141 D HN 0.646 nan 8.370 nan 0.000 0.480 142 Q N -0.003 119.783 119.800 -0.023 0.000 2.375 142 Q HA 0.401 4.738 4.340 -0.006 0.000 0.271 142 Q C 0.291 176.234 176.000 -0.094 0.000 1.074 142 Q CA -0.929 54.848 55.803 -0.044 0.000 0.808 142 Q CB 2.320 31.040 28.738 -0.030 0.000 1.327 142 Q HN -0.178 nan 8.270 nan 0.000 0.441 143 R N 0.866 121.312 120.500 -0.090 0.000 2.070 143 R HA 0.023 4.360 4.340 -0.006 0.000 0.227 143 R C -1.468 174.733 176.300 -0.164 0.000 1.147 143 R CA 1.305 57.331 56.100 -0.123 0.000 0.924 143 R CB -1.539 28.710 30.300 -0.084 0.000 0.827 143 R HN 0.483 nan 8.270 nan 0.000 0.431 144 P HA 0.291 nan 4.420 nan 0.000 0.293 144 P C -1.089 176.166 177.300 -0.075 0.000 1.291 144 P CA -0.327 62.710 63.100 -0.105 0.000 0.867 144 P CB 2.237 33.898 31.700 -0.065 0.000 1.074 145 V N 1.923 121.807 119.914 -0.050 0.000 2.604 145 V HA 0.228 4.344 4.120 -0.006 0.000 0.305 145 V C 0.039 176.152 176.094 0.030 0.000 1.043 145 V CA -0.475 61.832 62.300 0.012 0.000 0.888 145 V CB 1.765 33.643 31.823 0.091 0.000 0.995 145 V HN 0.517 nan 8.190 nan 0.000 0.429 146 D N 3.741 124.150 120.400 0.014 0.000 2.402 146 D HA 0.103 4.740 4.640 -0.006 0.000 0.235 146 D C 1.045 177.344 176.300 -0.000 0.000 1.226 146 D CA -0.224 53.775 54.000 -0.002 0.000 0.918 146 D CB 0.939 41.728 40.800 -0.018 0.000 1.043 146 D HN 0.426 nan 8.370 nan 0.000 0.506 147 L N 4.559 125.789 121.223 0.010 0.000 2.189 147 L HA -0.170 4.166 4.340 -0.006 0.000 0.214 147 L C 1.537 178.377 176.870 -0.050 0.000 1.097 147 L CA 1.275 56.114 54.840 -0.002 0.000 0.764 147 L CB -0.273 41.792 42.059 0.011 0.000 0.900 147 L HN 0.295 nan 8.230 nan 0.000 0.436 148 V N -0.466 119.411 119.914 -0.062 0.000 2.453 148 V HA -0.216 3.901 4.120 -0.006 0.000 0.247 148 V C 2.446 178.479 176.094 -0.102 0.000 1.048 148 V CA 1.358 63.603 62.300 -0.092 0.000 1.049 148 V CB -0.344 31.424 31.823 -0.091 0.000 0.672 148 V HN 0.493 nan 8.190 nan 0.000 0.457 149 Q N -0.839 118.914 119.800 -0.078 0.000 2.402 149 Q HA 0.209 4.546 4.340 -0.006 0.000 0.206 149 Q C 2.119 178.059 176.000 -0.100 0.000 0.919 149 Q CA 1.110 56.863 55.803 -0.083 0.000 0.923 149 Q CB 0.240 28.949 28.738 -0.049 0.000 1.048 149 Q HN 0.642 nan 8.270 nan 0.000 0.515 150 A N -0.296 122.477 122.820 -0.079 0.000 1.956 150 A HA 0.156 4.473 4.320 -0.006 0.000 0.212 150 A C 1.803 179.300 177.584 -0.146 0.000 1.188 150 A CA 0.479 52.478 52.037 -0.063 0.000 0.675 150 A CB 0.084 19.093 19.000 0.014 0.000 0.845 150 A HN 0.220 nan 8.150 nan 0.000 0.455 151 L N -2.251 118.885 121.223 -0.146 0.000 2.919 151 L HA 0.071 4.407 4.340 -0.006 0.000 0.169 151 L C 2.570 179.317 176.870 -0.205 0.000 1.228 151 L CA 0.753 55.489 54.840 -0.173 0.000 0.862 151 L CB -0.390 41.600 42.059 -0.116 0.000 1.313 151 L HN 0.283 nan 8.230 nan 0.000 0.526 152 S N 0.769 116.372 115.700 -0.162 0.000 2.426 152 S HA -0.289 4.178 4.470 -0.006 0.000 0.253 152 S C 1.668 176.149 174.600 -0.198 0.000 1.104 152 S CA 2.118 60.218 58.200 -0.168 0.000 1.158 152 S CB -0.482 62.628 63.200 -0.150 0.000 1.043 152 S HN 0.169 nan 8.310 nan 0.000 0.443 153 L N 1.855 122.958 121.223 -0.201 0.000 2.084 153 L HA 0.071 4.407 4.340 -0.006 0.000 0.202 153 L C -0.724 176.086 176.870 -0.100 0.000 1.074 153 L CA 1.376 56.110 54.840 -0.177 0.000 0.757 153 L CB -1.452 40.523 42.059 -0.140 0.000 0.918 153 L HN 0.182 nan 8.230 nan 0.000 0.444 154 P HA -0.116 nan 4.420 nan 0.000 0.218 154 P C 1.851 178.941 177.300 -0.350 0.000 1.149 154 P CA 1.339 64.173 63.100 -0.445 0.000 0.817 154 P CB 0.168 31.243 31.700 -1.042 0.000 0.785 155 V N 1.713 121.443 119.914 -0.305 0.000 2.223 155 V HA -0.139 3.977 4.120 -0.006 0.000 0.244 155 V C -0.174 175.912 176.094 -0.014 0.000 1.045 155 V CA 2.870 65.112 62.300 -0.097 0.000 1.000 155 V CB -2.571 29.204 31.823 -0.080 0.000 0.635 155 V HN 0.137 nan 8.190 nan 0.000 0.445 156 P HA -0.163 nan 4.420 nan 0.000 0.216 156 P C 2.099 179.480 177.300 0.136 0.000 1.150 156 P CA 2.235 65.385 63.100 0.083 0.000 0.843 156 P CB -0.196 31.560 31.700 0.092 0.000 0.787 157 S N -0.620 115.179 115.700 0.165 0.000 2.348 157 S HA -0.143 4.324 4.470 -0.006 0.000 0.221 157 S C 1.969 176.598 174.600 0.050 0.000 1.033 157 S CA 1.218 59.387 58.200 -0.052 0.000 1.010 157 S CB -1.707 61.304 63.200 -0.314 0.000 0.891 157 S HN 0.061 nan 8.310 nan 0.000 0.442 158 L N 1.029 122.249 121.223 -0.004 0.000 2.141 158 L HA 0.004 4.340 4.340 -0.006 0.000 0.209 158 L C 2.699 179.475 176.870 -0.157 0.000 1.094 158 L CA 0.619 55.388 54.840 -0.119 0.000 0.763 158 L CB -0.493 41.507 42.059 -0.099 0.000 0.908 158 L HN 0.226 nan 8.230 nan 0.000 0.437 159 V N 0.093 119.970 119.914 -0.062 0.000 2.407 159 V HA -0.291 3.826 4.120 -0.006 0.000 0.248 159 V C 2.259 178.303 176.094 -0.084 0.000 1.055 159 V CA 1.761 64.028 62.300 -0.055 0.000 1.049 159 V CB -0.239 31.579 31.823 -0.009 0.000 0.662 159 V HN 0.331 nan 8.190 nan 0.000 0.455 160 I N 0.562 121.093 120.570 -0.065 0.000 2.252 160 I HA -0.254 3.912 4.170 -0.006 0.000 0.245 160 I C 2.715 178.684 176.117 -0.246 0.000 1.102 160 I CA 1.717 62.965 61.300 -0.087 0.000 1.385 160 I CB -0.598 37.402 38.000 0.000 0.000 1.064 160 I HN 0.584 nan 8.210 nan 0.000 0.414 161 C N 0.222 119.277 119.300 -0.410 0.000 2.432 161 C HA -0.101 4.355 4.460 -0.006 0.000 0.280 161 C C 2.629 177.366 174.990 -0.421 0.000 1.353 161 C CA 0.676 59.229 59.018 -0.774 0.000 1.766 161 C CB -0.831 26.076 27.740 -1.389 0.000 1.924 161 C HN 0.501 nan 8.230 nan 0.000 0.509 162 E N 1.196 121.232 120.200 -0.274 0.000 2.072 162 E HA -0.159 4.187 4.350 -0.006 0.000 0.191 162 E C 1.952 178.454 176.600 -0.162 0.000 0.985 162 E CA 1.356 57.672 56.400 -0.140 0.000 0.801 162 E CB -0.547 29.100 29.700 -0.087 0.000 0.750 162 E HN 0.629 nan 8.360 nan 0.000 0.452 163 L N 0.220 121.326 121.223 -0.195 0.000 1.970 163 L HA -0.131 4.206 4.340 -0.006 0.000 0.212 163 L C 2.250 178.941 176.870 -0.300 0.000 1.071 163 L CA 1.773 56.483 54.840 -0.217 0.000 0.751 163 L CB -0.568 41.375 42.059 -0.195 0.000 0.889 163 L HN 0.278 nan 8.230 nan 0.000 0.432 164 L N -0.578 120.397 121.223 -0.414 0.000 2.079 164 L HA -0.068 4.268 4.340 -0.006 0.000 0.210 164 L C 1.589 178.099 176.870 -0.601 0.000 1.081 164 L CA 1.122 55.529 54.840 -0.722 0.000 0.752 164 L CB -0.856 40.659 42.059 -0.907 0.000 0.896 164 L HN 0.661 nan 8.230 nan 0.000 0.433 165 G N -0.186 108.418 108.800 -0.326 0.000 2.155 165 G HA2 -0.170 3.786 3.960 -0.006 0.000 0.135 165 G HA3 -0.170 3.786 3.960 -0.006 0.000 0.135 165 G C 0.124 175.010 174.900 -0.022 0.000 1.023 165 G CA -0.116 44.908 45.100 -0.127 0.000 0.688 165 G HN 0.228 nan 8.290 nan 0.000 0.499 166 V N -0.791 119.089 119.914 -0.057 0.000 2.715 166 V HA 0.702 4.818 4.120 -0.006 0.000 0.299 166 V C -1.065 175.093 176.094 0.107 0.000 1.054 166 V CA -1.403 60.943 62.300 0.078 0.000 1.077 166 V CB 0.882 32.734 31.823 0.049 0.000 0.972 166 V HN 0.257 nan 8.190 nan 0.000 0.484 167 P HA 0.019 nan 4.420 nan 0.000 0.268 167 P C 0.148 177.463 177.300 0.024 0.000 1.205 167 P CA 0.047 63.201 63.100 0.090 0.000 0.771 167 P CB 0.496 32.250 31.700 0.090 0.000 0.858 168 Y N 3.473 123.646 120.300 -0.211 0.000 2.241 168 Y HA -0.240 4.310 4.550 0.001 0.000 0.286 168 Y C 2.168 177.758 175.900 -0.516 0.000 1.166 168 Y CA 2.623 60.329 58.100 -0.656 0.000 1.203 168 Y CB -0.915 37.279 38.460 -0.443 0.000 0.977 168 Y HN 0.418 nan 8.280 nan 0.000 0.529 169 T N -3.008 111.501 114.554 -0.073 0.000 3.320 169 T HA -0.035 4.312 4.350 -0.006 0.000 0.258 169 T C 0.610 175.269 174.700 -0.069 0.000 1.176 169 T CA 1.080 63.151 62.100 -0.049 0.000 1.037 169 T CB -0.299 68.592 68.868 0.039 0.000 0.958 169 T HN 0.364 nan 8.240 nan 0.000 0.545 170 D N -0.542 119.806 120.400 -0.087 0.000 2.510 170 D HA 0.159 4.795 4.640 -0.006 0.000 0.234 170 D C 1.366 177.730 176.300 0.105 0.000 1.178 170 D CA -0.194 53.825 54.000 0.031 0.000 0.816 170 D CB -0.177 40.690 40.800 0.112 0.000 1.143 170 D HN 0.549 nan 8.370 nan 0.000 0.526 171 H N 1.005 120.005 119.070 -0.118 0.000 2.330 171 H HA -0.184 4.367 4.556 -0.008 0.000 0.290 171 H C 1.113 176.437 175.328 -0.005 0.000 1.111 171 H CA 1.457 57.448 56.048 -0.095 0.000 1.226 171 H CB 0.316 29.916 29.762 -0.270 0.000 1.355 171 H HN 0.068 nan 8.280 nan 0.000 0.485 172 D N -0.011 120.451 120.400 0.103 0.000 2.104 172 D HA -0.166 4.471 4.640 -0.006 0.000 0.194 172 D C 1.850 178.193 176.300 0.071 0.000 0.994 172 D CA 1.070 55.119 54.000 0.081 0.000 0.830 172 D CB -0.393 40.441 40.800 0.057 0.000 0.959 172 D HN 0.237 nan 8.370 nan 0.000 0.452 173 F N 0.036 119.956 119.950 -0.051 0.000 2.075 173 F HA -0.158 4.374 4.527 0.009 0.000 0.297 173 F C 2.012 177.736 175.800 -0.126 0.000 1.113 173 F CA 1.096 59.029 58.000 -0.110 0.000 1.218 173 F CB -0.580 38.299 39.000 -0.202 0.000 0.984 173 F HN -0.057 nan 8.300 nan 0.000 0.472 174 F N 1.111 120.916 119.950 -0.241 0.000 2.202 174 F HA -0.222 4.313 4.527 0.013 0.000 0.301 174 F C 2.637 178.231 175.800 -0.343 0.000 1.082 174 F CA 2.067 59.862 58.000 -0.340 0.000 1.313 174 F CB -0.606 38.297 39.000 -0.162 0.000 1.024 174 F HN 0.170 nan 8.300 nan 0.000 0.495 175 Q N -0.335 119.397 119.800 -0.113 0.000 2.083 175 Q HA -0.157 4.179 4.340 -0.006 0.000 0.198 175 Q C 2.367 178.223 176.000 -0.241 0.000 0.969 175 Q CA 1.810 57.526 55.803 -0.146 0.000 0.838 175 Q CB -0.087 28.646 28.738 -0.009 0.000 0.900 175 Q HN 0.509 nan 8.270 nan 0.000 0.436 176 S N 0.196 115.745 115.700 -0.253 0.000 2.371 176 S HA -0.073 4.394 4.470 -0.006 0.000 0.224 176 S C 1.835 176.234 174.600 -0.335 0.000 1.029 176 S CA 0.453 58.508 58.200 -0.241 0.000 0.978 176 S CB -0.191 62.901 63.200 -0.180 0.000 0.833 176 S HN 0.280 nan 8.310 nan 0.000 0.466 177 R N 1.415 121.584 120.500 -0.551 0.000 2.062 177 R HA 0.102 4.439 4.340 -0.006 0.000 0.229 177 R C 2.507 178.505 176.300 -0.503 0.000 1.128 177 R CA 1.587 57.361 56.100 -0.543 0.000 0.960 177 R CB -2.005 27.829 30.300 -0.776 0.000 0.855 177 R HN 0.461 nan 8.270 nan 0.000 0.432 178 T N 1.209 115.361 114.554 -0.670 0.000 2.720 178 T HA -0.116 4.230 4.350 -0.006 0.000 0.268 178 T C 1.749 176.243 174.700 -0.344 0.000 1.037 178 T CA 2.104 63.795 62.100 -0.682 0.000 1.144 178 T CB -0.252 68.047 68.868 -0.949 0.000 0.864 178 T HN 0.322 nan 8.240 nan 0.000 0.444 179 T N 1.550 115.963 114.554 -0.235 0.000 2.821 179 T HA 0.058 4.404 4.350 -0.006 0.000 0.267 179 T C 1.937 176.599 174.700 -0.062 0.000 1.046 179 T CA 0.908 62.966 62.100 -0.069 0.000 1.139 179 T CB -0.241 68.576 68.868 -0.086 0.000 0.871 179 T HN 0.274 nan 8.240 nan 0.000 0.454 180 M N 0.204 119.739 119.600 -0.108 0.000 2.254 180 M HA 0.113 4.589 4.480 -0.006 0.000 0.265 180 M C 1.918 178.218 176.300 -0.001 0.000 1.066 180 M CA 1.178 56.447 55.300 -0.053 0.000 1.123 180 M CB -0.208 32.353 32.600 -0.065 0.000 1.388 180 M HN 0.215 nan 8.290 nan 0.000 0.425 181 M N -0.933 118.638 119.600 -0.047 0.000 2.539 181 M HA -0.125 4.352 4.480 -0.006 0.000 0.261 181 M C 0.883 177.278 176.300 0.158 0.000 1.069 181 M CA 0.727 56.065 55.300 0.062 0.000 1.081 181 M CB 0.016 32.398 32.600 -0.363 0.000 1.412 181 M HN 0.090 nan 8.290 nan 0.000 0.482 182 V N -1.756 118.204 119.914 0.077 0.000 3.380 182 V HA 0.106 4.223 4.120 -0.006 0.000 0.307 182 V C 0.756 176.880 176.094 0.049 0.000 1.434 182 V CA -0.188 62.157 62.300 0.075 0.000 1.075 182 V CB 0.178 32.026 31.823 0.041 0.000 0.954 182 V HN 0.332 nan 8.190 nan 0.000 0.444 183 S N 0.896 116.624 115.700 0.047 0.000 2.554 183 S HA -0.016 4.450 4.470 -0.006 0.000 0.290 183 S C 1.365 175.991 174.600 0.042 0.000 1.309 183 S CA 0.291 58.510 58.200 0.032 0.000 1.047 183 S CB 0.670 63.887 63.200 0.027 0.000 0.828 183 S HN 0.539 nan 8.310 nan 0.000 0.509 184 R N 1.766 122.288 120.500 0.037 0.000 2.173 184 R HA 0.085 4.422 4.340 -0.006 0.000 0.208 184 R C 0.056 176.369 176.300 0.021 0.000 1.035 184 R CA 0.798 56.925 56.100 0.044 0.000 1.004 184 R CB 0.012 30.339 30.300 0.046 0.000 0.917 184 R HN 0.645 nan 8.270 nan 0.000 0.462 185 T N -0.268 114.294 114.554 0.012 0.000 2.885 185 T HA 0.261 4.607 4.350 -0.006 0.000 0.285 185 T C -1.125 173.581 174.700 0.010 0.000 1.019 185 T CA -0.283 61.821 62.100 0.005 0.000 1.010 185 T CB 1.655 70.520 68.868 -0.004 0.000 1.022 185 T HN 0.215 nan 8.240 nan 0.000 0.466 186 S N 2.347 118.051 115.700 0.007 0.000 3.080 186 S HA -0.123 4.344 4.470 -0.006 0.000 0.790 186 S C 0.837 175.445 174.600 0.013 0.000 0.736 186 S CA -0.383 57.822 58.200 0.008 0.000 1.493 186 S CB -0.621 62.584 63.200 0.010 0.000 1.047 186 S HN 0.638 nan 8.310 nan 0.000 0.709 187 M N 3.021 122.624 119.600 0.005 0.000 2.630 187 M HA 0.074 4.551 4.480 -0.006 0.000 0.254 187 M C 1.869 178.168 176.300 -0.003 0.000 1.092 187 M CA 1.032 56.332 55.300 -0.001 0.000 1.087 187 M CB -0.744 31.849 32.600 -0.013 0.000 1.453 187 M HN 0.631 nan 8.290 nan 0.000 0.509 188 E N 0.147 120.350 120.200 0.005 0.000 2.166 188 E HA -0.057 4.290 4.350 -0.006 0.000 0.192 188 E C 1.414 178.030 176.600 0.027 0.000 0.967 188 E CA 0.539 56.945 56.400 0.010 0.000 0.840 188 E CB 0.062 29.767 29.700 0.008 0.000 0.795 188 E HN 0.398 nan 8.360 nan 0.000 0.470 189 D N 1.000 121.418 120.400 0.029 0.000 2.123 189 D HA -0.141 4.496 4.640 -0.006 0.000 0.196 189 D C 2.025 178.366 176.300 0.068 0.000 0.992 189 D CA 0.934 54.957 54.000 0.038 0.000 0.833 189 D CB -0.029 40.787 40.800 0.026 0.000 0.954 189 D HN 0.128 nan 8.370 nan 0.000 0.455 190 R N 0.453 121.005 120.500 0.087 0.000 2.070 190 R HA -0.058 4.279 4.340 -0.006 0.000 0.233 190 R C 2.470 178.910 176.300 0.233 0.000 1.137 190 R CA 0.897 57.106 56.100 0.182 0.000 0.945 190 R CB -0.297 30.099 30.300 0.160 0.000 0.845 190 R HN 0.097 nan 8.270 nan 0.000 0.430 191 R N 1.171 121.716 120.500 0.076 0.000 2.103 191 R HA -0.190 4.146 4.340 -0.006 0.000 0.242 191 R C 2.334 178.698 176.300 0.106 0.000 1.142 191 R CA 1.845 57.958 56.100 0.023 0.000 0.960 191 R CB -0.178 30.106 30.300 -0.026 0.000 0.858 191 R HN 0.122 nan 8.270 nan 0.000 0.439 192 R N -0.256 120.300 120.500 0.094 0.000 2.189 192 R HA -0.051 4.286 4.340 -0.006 0.000 0.218 192 R C 1.906 178.275 176.300 0.116 0.000 1.074 192 R CA 1.106 57.262 56.100 0.092 0.000 0.991 192 R CB -0.077 30.260 30.300 0.062 0.000 0.883 192 R HN 0.301 nan 8.270 nan 0.000 0.457 193 A N 0.630 123.533 122.820 0.139 0.000 1.832 193 A HA -0.082 4.235 4.320 -0.006 0.000 0.214 193 A C 1.779 179.443 177.584 0.134 0.000 1.204 193 A CA 0.933 53.014 52.037 0.074 0.000 0.606 193 A CB -0.814 18.207 19.000 0.035 0.000 0.849 193 A HN 0.299 nan 8.150 nan 0.000 0.445 194 F N 0.575 120.556 119.950 0.051 0.000 2.063 194 F HA -0.259 4.254 4.527 -0.022 0.000 0.298 194 F C 2.872 178.756 175.800 0.140 0.000 1.109 194 F CA 1.299 59.383 58.000 0.139 0.000 1.212 194 F CB -0.991 38.046 39.000 0.061 0.000 0.973 194 F HN 0.286 nan 8.300 nan 0.000 0.480 195 A N 0.217 123.212 122.820 0.292 0.000 1.863 195 A HA -0.331 3.985 4.320 -0.006 0.000 0.218 195 A C 2.114 179.832 177.584 0.223 0.000 1.233 195 A CA 2.427 54.580 52.037 0.193 0.000 0.655 195 A CB -1.243 17.838 19.000 0.135 0.000 0.839 195 A HN 0.530 nan 8.150 nan 0.000 0.454 196 E N -0.563 119.770 120.200 0.221 0.000 2.171 196 E HA -0.170 4.176 4.350 -0.006 0.000 0.197 196 E C 1.998 178.861 176.600 0.438 0.000 0.997 196 E CA 1.029 57.610 56.400 0.302 0.000 0.810 196 E CB -0.277 29.605 29.700 0.304 0.000 0.738 196 E HN 0.638 nan 8.360 nan 0.000 0.467 197 L N 0.516 121.948 121.223 0.349 0.000 2.049 197 L HA -0.097 4.240 4.340 -0.006 0.000 0.203 197 L C 2.742 179.952 176.870 0.566 0.000 1.074 197 L CA 0.760 55.850 54.840 0.417 0.000 0.749 197 L CB -0.198 41.953 42.059 0.154 0.000 0.907 197 L HN 0.070 nan 8.230 nan 0.000 0.439 198 R N 0.135 121.001 120.500 0.609 0.000 2.185 198 R HA -0.222 4.115 4.340 -0.006 0.000 0.247 198 R C 1.928 178.436 176.300 0.347 0.000 1.159 198 R CA 1.552 57.958 56.100 0.510 0.000 0.988 198 R CB -0.183 30.202 30.300 0.141 0.000 0.871 198 R HN 0.433 nan 8.270 nan 0.000 0.458 199 A N -0.293 122.716 122.820 0.314 0.000 1.855 199 A HA -0.184 4.133 4.320 -0.006 0.000 0.213 199 A C 1.979 179.712 177.584 0.249 0.000 1.195 199 A CA 1.054 53.232 52.037 0.236 0.000 0.610 199 A CB -0.900 18.224 19.000 0.207 0.000 0.837 199 A HN 0.486 nan 8.150 nan 0.000 0.444 200 Y N 0.873 121.303 120.300 0.217 0.000 2.081 200 Y HA -0.253 4.299 4.550 0.004 0.000 0.280 200 Y C 2.025 178.042 175.900 0.196 0.000 1.163 200 Y CA 2.037 60.245 58.100 0.180 0.000 1.135 200 Y CB -0.382 38.269 38.460 0.318 0.000 0.970 200 Y HN 0.268 nan 8.280 nan 0.000 0.498 201 I N 0.127 120.859 120.570 0.270 0.000 2.208 201 I HA -0.321 3.846 4.170 -0.006 0.000 0.245 201 I C 2.414 178.519 176.117 -0.021 0.000 1.097 201 I CA 1.772 63.167 61.300 0.158 0.000 1.363 201 I CB -0.578 37.650 38.000 0.381 0.000 1.051 201 I HN 0.376 nan 8.210 nan 0.000 0.413 202 D N 1.183 121.629 120.400 0.077 0.000 2.097 202 D HA -0.207 4.430 4.640 -0.006 0.000 0.195 202 D C 1.565 177.904 176.300 0.065 0.000 0.989 202 D CA 1.658 55.708 54.000 0.084 0.000 0.827 202 D CB 0.002 40.912 40.800 0.184 0.000 0.966 202 D HN 0.302 nan 8.370 nan 0.000 0.456 203 D N 0.765 121.159 120.400 -0.010 0.000 2.149 203 D HA -0.105 4.532 4.640 -0.006 0.000 0.201 203 D C 2.046 178.261 176.300 -0.142 0.000 0.972 203 D CA -0.052 53.916 54.000 -0.054 0.000 0.835 203 D CB -0.453 40.312 40.800 -0.058 0.000 0.966 203 D HN 0.204 nan 8.370 nan 0.000 0.476 204 L N 1.019 122.074 121.223 -0.279 0.000 2.042 204 L HA -0.147 4.189 4.340 -0.006 0.000 0.210 204 L C 2.012 178.725 176.870 -0.261 0.000 1.076 204 L CA 1.407 56.054 54.840 -0.322 0.000 0.749 204 L CB -0.629 41.142 42.059 -0.480 0.000 0.893 204 L HN 0.042 nan 8.230 nan 0.000 0.432 205 I N -0.492 119.850 120.570 -0.380 0.000 2.202 205 I HA -0.298 3.869 4.170 -0.006 0.000 0.242 205 I C 2.373 178.391 176.117 -0.164 0.000 1.091 205 I CA 1.565 62.576 61.300 -0.483 0.000 1.368 205 I CB -0.545 37.061 38.000 -0.658 0.000 1.058 205 I HN 0.251 nan 8.210 nan 0.000 0.410 206 T N 0.623 115.166 114.554 -0.018 0.000 2.699 206 T HA -0.217 4.130 4.350 -0.006 0.000 0.268 206 T C 1.987 176.662 174.700 -0.043 0.000 1.036 206 T CA 1.457 63.558 62.100 0.002 0.000 1.147 206 T CB -0.300 68.555 68.868 -0.021 0.000 0.862 206 T HN 0.326 nan 8.240 nan 0.000 0.446 207 R N 0.806 121.268 120.500 -0.063 0.000 2.081 207 R HA -0.011 4.325 4.340 -0.006 0.000 0.235 207 R C 2.608 178.884 176.300 -0.040 0.000 1.131 207 R CA 0.937 57.007 56.100 -0.051 0.000 0.960 207 R CB -0.103 30.162 30.300 -0.058 0.000 0.856 207 R HN 0.194 nan 8.270 nan 0.000 0.436 208 K N 1.135 121.502 120.400 -0.054 0.000 2.057 208 K HA -0.163 4.153 4.320 -0.006 0.000 0.207 208 K C 1.880 178.467 176.600 -0.021 0.000 1.049 208 K CA 1.399 57.669 56.287 -0.028 0.000 0.931 208 K CB -0.178 32.303 32.500 -0.032 0.000 0.714 208 K HN 0.363 nan 8.250 nan 0.000 0.440 209 E N 0.965 121.146 120.200 -0.031 0.000 2.171 209 E HA -0.123 4.224 4.350 -0.006 0.000 0.197 209 E C 0.218 176.811 176.600 -0.012 0.000 0.997 209 E CA 1.157 57.548 56.400 -0.015 0.000 0.810 209 E CB -0.008 29.687 29.700 -0.009 0.000 0.738 209 E HN 0.225 nan 8.360 nan 0.000 0.467 210 S N 0.677 116.368 115.700 -0.016 0.000 2.577 210 S HA 0.345 4.811 4.470 -0.006 0.000 0.294 210 S C -0.597 173.997 174.600 -0.011 0.000 1.161 210 S CA -0.739 57.453 58.200 -0.013 0.000 1.143 210 S CB 1.113 64.303 63.200 -0.017 0.000 0.991 210 S HN 0.263 nan 8.310 nan 0.000 0.475 211 E N 1.072 121.268 120.200 -0.007 0.000 5.797 211 E HA -0.098 4.248 4.350 -0.006 0.000 0.179 211 E C -2.726 173.874 176.600 0.001 0.000 1.242 211 E CA -0.183 56.215 56.400 -0.004 0.000 1.321 211 E CB -0.796 28.901 29.700 -0.005 0.000 0.988 211 E HN 0.534 nan 8.360 nan 0.000 0.340 212 P HA 0.598 nan 4.420 nan 0.000 0.341 212 P C 0.254 177.562 177.300 0.014 0.000 1.332 212 P CA 0.354 63.464 63.100 0.015 0.000 0.769 212 P CB 0.665 32.376 31.700 0.018 0.000 1.726 213 G N -1.456 107.355 108.800 0.018 0.000 2.694 213 G HA2 0.317 4.274 3.960 -0.006 0.000 0.246 213 G HA3 0.317 4.274 3.960 -0.006 0.000 0.246 213 G C -1.540 173.362 174.900 0.003 0.000 1.205 213 G CA -0.089 45.017 45.100 0.010 0.000 0.891 213 G HN 0.365 nan 8.290 nan 0.000 0.515 214 D N 1.132 121.529 120.400 -0.005 0.000 2.772 214 D HA 0.447 5.084 4.640 -0.006 0.000 0.273 214 D C -0.736 175.546 176.300 -0.030 0.000 1.233 214 D CA -0.401 53.589 54.000 -0.018 0.000 0.984 214 D CB -0.313 40.474 40.800 -0.022 0.000 1.000 214 D HN 0.461 nan 8.370 nan 0.000 0.514 215 D N -1.028 119.357 120.400 -0.026 0.000 2.610 215 D HA 0.171 4.807 4.640 -0.006 0.000 0.271 215 D C 1.112 177.376 176.300 -0.060 0.000 1.174 215 D CA -0.849 53.116 54.000 -0.059 0.000 0.949 215 D CB 1.129 41.896 40.800 -0.055 0.000 1.430 215 D HN 0.016 nan 8.370 nan 0.000 0.467 216 L N -0.414 120.729 121.223 -0.133 0.000 2.046 216 L HA -0.016 4.321 4.340 -0.006 0.000 0.208 216 L C 1.701 178.583 176.870 0.019 0.000 1.077 216 L CA 1.210 55.977 54.840 -0.122 0.000 0.747 216 L CB -0.282 41.638 42.059 -0.232 0.000 0.896 216 L HN 0.520 nan 8.230 nan 0.000 0.432 217 F N -0.380 119.540 119.950 -0.051 0.000 2.043 217 F HA -0.336 4.186 4.527 -0.009 0.000 0.297 217 F C 2.694 178.475 175.800 -0.032 0.000 1.121 217 F CA 1.294 59.270 58.000 -0.040 0.000 1.199 217 F CB -0.405 38.567 39.000 -0.046 0.000 0.968 217 F HN 0.110 nan 8.300 nan 0.000 0.478 218 S N 0.074 115.886 115.700 0.187 0.000 2.359 218 S HA -0.254 4.212 4.470 -0.006 0.000 0.223 218 S C 1.799 176.432 174.600 0.055 0.000 1.039 218 S CA 1.414 59.665 58.200 0.086 0.000 1.042 218 S CB -0.526 62.706 63.200 0.054 0.000 0.915 218 S HN 0.305 nan 8.310 nan 0.000 0.439 219 R N 0.622 121.145 120.500 0.039 0.000 2.105 219 R HA -0.064 4.273 4.340 -0.006 0.000 0.239 219 R C 2.591 178.909 176.300 0.029 0.000 1.135 219 R CA 1.072 57.182 56.100 0.018 0.000 0.967 219 R CB -0.228 30.067 30.300 -0.009 0.000 0.861 219 R HN 0.396 nan 8.270 nan 0.000 0.442 220 Q N 0.526 120.359 119.800 0.056 0.000 2.049 220 Q HA -0.055 4.282 4.340 -0.006 0.000 0.198 220 Q C 2.241 178.270 176.000 0.049 0.000 0.971 220 Q CA 1.243 57.083 55.803 0.061 0.000 0.833 220 Q CB -0.131 28.669 28.738 0.104 0.000 0.896 220 Q HN 0.395 nan 8.270 nan 0.000 0.434 221 I N 0.748 121.349 120.570 0.051 0.000 2.264 221 I HA -0.294 3.872 4.170 -0.006 0.000 0.248 221 I C 2.311 178.442 176.117 0.023 0.000 1.111 221 I CA 1.134 62.451 61.300 0.028 0.000 1.382 221 I CB -0.448 37.562 38.000 0.017 0.000 1.060 221 I HN 0.057 nan 8.210 nan 0.000 0.418 222 A N 0.540 123.374 122.820 0.023 0.000 1.898 222 A HA -0.163 4.154 4.320 -0.006 0.000 0.216 222 A C 2.431 180.023 177.584 0.014 0.000 1.181 222 A CA 1.200 53.246 52.037 0.015 0.000 0.620 222 A CB -0.390 18.617 19.000 0.012 0.000 0.819 222 A HN 0.202 nan 8.150 nan 0.000 0.442 223 R N -0.195 120.315 120.500 0.016 0.000 2.073 223 R HA -0.106 4.231 4.340 -0.006 0.000 0.234 223 R C 2.318 178.627 176.300 0.016 0.000 1.134 223 R CA 1.788 57.896 56.100 0.014 0.000 0.952 223 R CB -0.810 29.500 30.300 0.016 0.000 0.850 223 R HN 0.754 nan 8.270 nan 0.000 0.433 224 Q N -0.291 119.522 119.800 0.020 0.000 2.135 224 Q HA -0.140 4.197 4.340 -0.006 0.000 0.204 224 Q C 2.268 178.278 176.000 0.016 0.000 0.981 224 Q CA 1.461 57.277 55.803 0.021 0.000 0.856 224 Q CB -0.095 28.658 28.738 0.026 0.000 0.902 224 Q HN 0.277 nan 8.270 nan 0.000 0.425 225 R N 0.123 120.632 120.500 0.015 0.000 2.070 225 R HA -0.171 4.165 4.340 -0.006 0.000 0.232 225 R C 2.321 178.626 176.300 0.009 0.000 1.138 225 R CA 1.425 57.532 56.100 0.011 0.000 0.936 225 R CB -0.206 30.099 30.300 0.009 0.000 0.839 225 R HN 0.107 nan 8.270 nan 0.000 0.429 226 Q N 0.553 120.357 119.800 0.008 0.000 2.170 226 Q HA -0.140 4.196 4.340 -0.006 0.000 0.203 226 Q C 1.551 177.555 176.000 0.006 0.000 0.976 226 Q CA 1.545 57.351 55.803 0.006 0.000 0.858 226 Q CB 0.145 28.886 28.738 0.005 0.000 0.907 226 Q HN 0.284 nan 8.270 nan 0.000 0.433 227 E N -1.827 118.377 120.200 0.008 0.000 2.013 227 E HA 0.023 4.369 4.350 -0.006 0.000 0.194 227 E C 1.451 178.056 176.600 0.008 0.000 0.973 227 E CA 1.134 57.539 56.400 0.008 0.000 0.842 227 E CB -0.422 29.284 29.700 0.010 0.000 0.801 227 E HN 0.396 nan 8.360 nan 0.000 0.476 228 G N -0.802 108.004 108.800 0.011 0.000 2.531 228 G HA2 0.140 4.096 3.960 -0.006 0.000 0.210 228 G HA3 0.140 4.096 3.960 -0.006 0.000 0.210 228 G C 0.241 175.148 174.900 0.011 0.000 1.547 228 G CA 0.393 45.499 45.100 0.011 0.000 0.740 228 G HN 0.248 nan 8.290 nan 0.000 0.611 229 T N -0.680 113.882 114.554 0.015 0.000 2.830 229 T HA 0.392 4.739 4.350 -0.006 0.000 0.322 229 T C -1.254 173.459 174.700 0.021 0.000 1.501 229 T CA -0.576 61.534 62.100 0.016 0.000 1.036 229 T CB 1.417 70.293 68.868 0.014 0.000 1.379 229 T HN 0.390 nan 8.240 nan 0.000 0.493 230 L N 2.050 123.287 121.223 0.023 0.000 2.483 230 L HA 0.450 4.787 4.340 -0.006 0.000 0.275 230 L C -0.448 176.447 176.870 0.042 0.000 1.220 230 L CA 0.453 55.313 54.840 0.032 0.000 0.833 230 L CB 0.430 42.510 42.059 0.034 0.000 1.102 230 L HN 0.676 nan 8.230 nan 0.000 0.490 231 D N 1.078 121.509 120.400 0.051 0.000 2.714 231 D HA 0.105 4.741 4.640 -0.006 0.000 0.264 231 D C 0.556 176.897 176.300 0.067 0.000 1.231 231 D CA -0.350 53.686 54.000 0.059 0.000 0.802 231 D CB 0.328 41.155 40.800 0.045 0.000 1.319 231 D HN 0.693 nan 8.370 nan 0.000 0.528 232 H N 2.157 121.224 119.070 -0.006 0.000 2.289 232 H HA -0.179 4.373 4.556 -0.007 0.000 0.294 232 H C 1.770 177.097 175.328 -0.001 0.000 1.095 232 H CA 2.934 58.969 56.048 -0.021 0.000 1.256 232 H CB 0.427 30.172 29.762 -0.029 0.000 1.359 232 H HN 0.365 nan 8.280 nan 0.000 0.487 233 A N -0.059 122.816 122.820 0.091 0.000 1.858 233 A HA -0.102 4.214 4.320 -0.006 0.000 0.216 233 A C 2.784 180.380 177.584 0.020 0.000 1.190 233 A CA 1.663 53.729 52.037 0.048 0.000 0.617 233 A CB -1.532 17.514 19.000 0.078 0.000 0.827 233 A HN 0.637 nan 8.150 nan 0.000 0.443 234 G N -0.326 108.496 108.800 0.036 0.000 2.503 234 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.221 234 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.221 234 G C 1.488 176.421 174.900 0.055 0.000 1.131 234 G CA 1.426 46.556 45.100 0.049 0.000 0.756 234 G HN 0.483 nan 8.290 nan 0.000 0.572 235 L N 0.552 121.781 121.223 0.010 0.000 2.072 235 L HA 0.087 4.424 4.340 -0.006 0.000 0.205 235 L C 2.938 179.847 176.870 0.064 0.000 1.079 235 L CA 1.223 56.078 54.840 0.026 0.000 0.752 235 L CB -0.529 41.485 42.059 -0.076 0.000 0.906 235 L HN 0.079 nan 8.230 nan 0.000 0.436 236 V N -1.093 118.797 119.914 -0.041 0.000 2.407 236 V HA -0.276 3.840 4.120 -0.006 0.000 0.248 236 V C 2.779 179.030 176.094 0.262 0.000 1.055 236 V CA 1.811 64.157 62.300 0.077 0.000 1.049 236 V CB -0.560 31.261 31.823 -0.003 0.000 0.662 236 V HN 0.639 nan 8.190 nan 0.000 0.455 237 S N -0.502 115.303 115.700 0.174 0.000 2.368 237 S HA -0.163 4.304 4.470 -0.006 0.000 0.224 237 S C 1.931 176.673 174.600 0.238 0.000 1.029 237 S CA 1.698 60.015 58.200 0.196 0.000 0.988 237 S CB -0.271 62.999 63.200 0.117 0.000 0.838 237 S HN 0.422 nan 8.310 nan 0.000 0.462 238 L N 1.997 123.341 121.223 0.202 0.000 2.017 238 L HA 0.083 4.420 4.340 -0.006 0.000 0.208 238 L C 2.573 179.570 176.870 0.212 0.000 1.073 238 L CA 2.107 57.063 54.840 0.193 0.000 0.745 238 L CB -1.290 40.874 42.059 0.174 0.000 0.894 238 L HN 0.337 nan 8.230 nan 0.000 0.432 239 A N -0.773 122.203 122.820 0.260 0.000 1.873 239 A HA -0.288 4.029 4.320 -0.006 0.000 0.218 239 A C 2.187 179.832 177.584 0.102 0.000 1.193 239 A CA 2.381 54.530 52.037 0.186 0.000 0.629 239 A CB -1.313 17.882 19.000 0.325 0.000 0.826 239 A HN 0.473 nan 8.150 nan 0.000 0.447 240 F N -0.912 119.132 119.950 0.156 0.000 2.186 240 F HA -0.101 4.416 4.527 -0.016 0.000 0.299 240 F C 2.076 177.947 175.800 0.118 0.000 1.090 240 F CA 1.400 59.477 58.000 0.128 0.000 1.307 240 F CB -0.387 38.700 39.000 0.145 0.000 1.019 240 F HN 0.276 nan 8.300 nan 0.000 0.489 241 L N -0.396 120.997 121.223 0.284 0.000 1.989 241 L HA -0.221 4.115 4.340 -0.006 0.000 0.211 241 L C 2.111 179.072 176.870 0.152 0.000 1.071 241 L CA 1.661 56.621 54.840 0.200 0.000 0.749 241 L CB -0.827 41.332 42.059 0.167 0.000 0.890 241 L HN 0.006 nan 8.230 nan 0.000 0.431 242 L N -1.013 120.292 121.223 0.136 0.000 1.989 242 L HA -0.211 4.125 4.340 -0.006 0.000 0.211 242 L C 2.428 179.352 176.870 0.090 0.000 1.071 242 L CA 1.947 56.855 54.840 0.114 0.000 0.749 242 L CB -1.276 40.854 42.059 0.118 0.000 0.890 242 L HN 0.395 nan 8.230 nan 0.000 0.431 243 L N -1.302 119.951 121.223 0.049 0.000 2.012 243 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 243 L C 2.415 179.320 176.870 0.057 0.000 1.073 243 L CA 2.183 57.027 54.840 0.007 0.000 0.748 243 L CB -0.957 41.020 42.059 -0.137 0.000 0.891 243 L HN 0.267 nan 8.230 nan 0.000 0.431 244 T N -0.308 114.304 114.554 0.096 0.000 2.652 244 T HA -0.187 4.160 4.350 -0.006 0.000 0.267 244 T C 1.656 176.438 174.700 0.137 0.000 1.039 244 T CA 1.619 63.810 62.100 0.150 0.000 1.153 244 T CB -0.456 68.546 68.868 0.222 0.000 0.863 244 T HN 0.540 nan 8.240 nan 0.000 0.428 245 A N -0.027 122.867 122.820 0.122 0.000 2.235 245 A HA 0.397 4.713 4.320 -0.006 0.000 0.208 245 A C 1.995 179.639 177.584 0.101 0.000 1.172 245 A CA 1.181 53.281 52.037 0.105 0.000 0.786 245 A CB -0.275 18.779 19.000 0.091 0.000 0.804 245 A HN 0.531 nan 8.150 nan 0.000 0.479 246 G N -2.946 105.920 108.800 0.109 0.000 3.342 246 G HA2 0.157 4.114 3.960 -0.006 0.000 0.252 246 G HA3 0.157 4.114 3.960 -0.006 0.000 0.252 246 G C 1.018 175.997 174.900 0.132 0.000 1.011 246 G CA 0.534 45.700 45.100 0.110 0.000 0.869 246 G HN 0.611 nan 8.290 nan 0.000 0.514 247 H N 0.450 119.527 119.070 0.012 0.000 2.273 247 H HA 0.131 4.681 4.556 -0.010 0.000 0.311 247 H C 2.147 177.459 175.328 -0.026 0.000 1.057 247 H CA 1.195 57.231 56.048 -0.020 0.000 1.360 247 H CB 0.243 29.973 29.762 -0.053 0.000 1.414 247 H HN 0.345 nan 8.280 nan 0.000 0.516 248 E N 0.132 120.234 120.200 -0.162 0.000 2.077 248 E HA -0.153 4.193 4.350 -0.006 0.000 0.193 248 E C 2.174 178.701 176.600 -0.122 0.000 0.989 248 E CA 1.933 58.201 56.400 -0.220 0.000 0.800 248 E CB 0.038 29.677 29.700 -0.102 0.000 0.746 248 E HN 0.631 nan 8.360 nan 0.000 0.452 249 T N -1.288 113.248 114.554 -0.030 0.000 2.635 249 T HA -0.195 4.152 4.350 -0.006 0.000 0.267 249 T C 2.034 176.726 174.700 -0.013 0.000 1.040 249 T CA 2.068 64.171 62.100 0.005 0.000 1.156 249 T CB -1.070 67.840 68.868 0.069 0.000 0.863 249 T HN 0.062 nan 8.240 nan 0.000 0.430 250 T N 2.304 116.855 114.554 -0.006 0.000 2.674 250 T HA 0.090 4.437 4.350 -0.006 0.000 0.265 250 T C 2.539 177.187 174.700 -0.087 0.000 1.039 250 T CA 1.358 63.448 62.100 -0.017 0.000 1.150 250 T CB -0.986 67.885 68.868 0.005 0.000 0.864 250 T HN 0.607 nan 8.240 nan 0.000 0.427 251 A N 2.657 125.386 122.820 -0.152 0.000 1.873 251 A HA -0.240 4.077 4.320 -0.006 0.000 0.218 251 A C 2.233 179.717 177.584 -0.168 0.000 1.193 251 A CA 2.017 53.934 52.037 -0.201 0.000 0.629 251 A CB -0.881 17.923 19.000 -0.328 0.000 0.826 251 A HN 0.416 nan 8.150 nan 0.000 0.447 252 N N -0.846 117.756 118.700 -0.162 0.000 2.223 252 N HA -0.099 4.637 4.740 -0.006 0.000 0.185 252 N C 1.558 176.975 175.510 -0.155 0.000 1.016 252 N CA 1.326 54.275 53.050 -0.169 0.000 0.863 252 N CB -0.365 38.028 38.487 -0.157 0.000 0.983 252 N HN 0.329 nan 8.380 nan 0.000 0.429 253 M N 0.297 119.838 119.600 -0.098 0.000 2.229 253 M HA 0.045 4.521 4.480 -0.006 0.000 0.264 253 M C 1.867 178.169 176.300 0.004 0.000 1.063 253 M CA 0.769 56.037 55.300 -0.053 0.000 1.114 253 M CB -0.566 32.038 32.600 0.005 0.000 1.387 253 M HN 0.118 nan 8.290 nan 0.000 0.420 254 I N -0.870 119.672 120.570 -0.047 0.000 2.202 254 I HA -0.275 3.891 4.170 -0.006 0.000 0.242 254 I C 2.285 178.422 176.117 0.033 0.000 1.091 254 I CA 0.892 62.173 61.300 -0.033 0.000 1.368 254 I CB -0.394 37.520 38.000 -0.144 0.000 1.058 254 I HN 0.196 nan 8.210 nan 0.000 0.410 255 S N 1.028 116.689 115.700 -0.064 0.000 2.354 255 S HA -0.190 4.277 4.470 -0.006 0.000 0.219 255 S C 1.912 176.463 174.600 -0.082 0.000 1.035 255 S CA 1.361 59.515 58.200 -0.076 0.000 1.037 255 S CB -0.477 62.641 63.200 -0.137 0.000 0.956 255 S HN 0.204 nan 8.310 nan 0.000 0.428 256 L N 1.744 122.832 121.223 -0.226 0.000 2.131 256 L HA -0.005 4.331 4.340 -0.006 0.000 0.210 256 L C 2.491 179.120 176.870 -0.401 0.000 1.092 256 L CA 1.539 56.077 54.840 -0.504 0.000 0.759 256 L CB -1.606 39.825 42.059 -1.046 0.000 0.903 256 L HN 0.417 nan 8.230 nan 0.000 0.435 257 G N -1.494 107.248 108.800 -0.096 0.000 2.418 257 G HA2 -0.175 3.782 3.960 -0.006 0.000 0.217 257 G HA3 -0.175 3.782 3.960 -0.006 0.000 0.217 257 G C 1.655 176.576 174.900 0.035 0.000 1.158 257 G CA 0.988 46.112 45.100 0.041 0.000 0.771 257 G HN 0.269 nan 8.290 nan 0.000 0.545 258 V N 0.449 120.477 119.914 0.191 0.000 2.244 258 V HA -0.159 3.957 4.120 -0.006 0.000 0.244 258 V C 3.021 179.265 176.094 0.249 0.000 1.042 258 V CA 1.493 63.951 62.300 0.263 0.000 1.006 258 V CB -0.549 31.401 31.823 0.212 0.000 0.641 258 V HN 0.228 nan 8.190 nan 0.000 0.446 259 V N 0.992 121.035 119.914 0.214 0.000 2.324 259 V HA -0.274 3.843 4.120 -0.006 0.000 0.250 259 V C 2.585 178.946 176.094 0.445 0.000 1.060 259 V CA 2.400 64.890 62.300 0.317 0.000 1.042 259 V CB -1.470 30.559 31.823 0.344 0.000 0.650 259 V HN 0.643 nan 8.190 nan 0.000 0.450 260 G N -0.781 108.276 108.800 0.428 0.000 2.404 260 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.215 260 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.215 260 G C 1.510 176.545 174.900 0.225 0.000 1.174 260 G CA 0.858 46.267 45.100 0.516 0.000 0.780 260 G HN 0.398 nan 8.290 nan 0.000 0.537 261 L N -0.215 121.070 121.223 0.104 0.000 2.093 261 L HA 0.126 4.463 4.340 -0.006 0.000 0.208 261 L C 2.631 179.518 176.870 0.028 0.000 1.085 261 L CA 0.955 55.788 54.840 -0.012 0.000 0.755 261 L CB -0.536 41.479 42.059 -0.073 0.000 0.904 261 L HN 0.104 nan 8.230 nan 0.000 0.435 262 L N -0.862 120.437 121.223 0.126 0.000 2.093 262 L HA -0.113 4.223 4.340 -0.006 0.000 0.208 262 L C 2.499 179.433 176.870 0.106 0.000 1.085 262 L CA 1.853 56.758 54.840 0.108 0.000 0.755 262 L CB -0.926 41.247 42.059 0.189 0.000 0.904 262 L HN 0.479 nan 8.230 nan 0.000 0.435 263 S N -2.350 113.472 115.700 0.202 0.000 2.660 263 S HA -0.009 4.458 4.470 -0.006 0.000 0.223 263 S C 0.085 174.608 174.600 -0.129 0.000 0.963 263 S CA 0.069 58.312 58.200 0.071 0.000 0.932 263 S CB -0.681 62.576 63.200 0.096 0.000 0.775 263 S HN 0.519 nan 8.310 nan 0.000 0.531 264 H N -0.007 119.013 119.070 -0.083 0.000 2.600 264 H HA 0.364 4.917 4.556 -0.006 0.000 0.224 264 H C -2.432 172.830 175.328 -0.111 0.000 1.413 264 H CA -1.477 54.503 56.048 -0.114 0.000 1.401 264 H CB 0.689 30.366 29.762 -0.142 0.000 1.772 264 H HN 0.107 nan 8.280 nan 0.000 0.528 265 P HA -0.259 nan 4.420 nan 0.000 0.217 265 P C 1.345 178.609 177.300 -0.061 0.000 1.162 265 P CA 1.703 64.765 63.100 -0.062 0.000 0.901 265 P CB 0.499 32.163 31.700 -0.060 0.000 0.793 266 E N -0.877 119.296 120.200 -0.046 0.000 2.130 266 E HA -0.247 4.100 4.350 -0.006 0.000 0.196 266 E C 2.068 178.640 176.600 -0.047 0.000 0.998 266 E CA 1.022 57.398 56.400 -0.041 0.000 0.806 266 E CB -0.378 29.302 29.700 -0.033 0.000 0.738 266 E HN 0.391 nan 8.360 nan 0.000 0.459 267 Q N 0.276 120.051 119.800 -0.042 0.000 2.083 267 Q HA -0.091 4.246 4.340 -0.006 0.000 0.198 267 Q C 2.332 178.271 176.000 -0.103 0.000 0.969 267 Q CA 0.613 56.375 55.803 -0.068 0.000 0.838 267 Q CB -0.457 28.233 28.738 -0.080 0.000 0.900 267 Q HN 0.231 nan 8.270 nan 0.000 0.436 268 L N 1.641 122.785 121.223 -0.132 0.000 2.131 268 L HA -0.131 4.205 4.340 -0.006 0.000 0.210 268 L C 2.226 178.981 176.870 -0.193 0.000 1.092 268 L CA 2.308 57.011 54.840 -0.228 0.000 0.759 268 L CB -1.056 40.807 42.059 -0.325 0.000 0.903 268 L HN 0.380 nan 8.230 nan 0.000 0.435 269 T N -4.465 110.014 114.554 -0.125 0.000 2.777 269 T HA -0.137 4.209 4.350 -0.006 0.000 0.266 269 T C 1.916 176.579 174.700 -0.061 0.000 1.040 269 T CA 1.393 63.441 62.100 -0.087 0.000 1.141 269 T CB -1.129 67.704 68.868 -0.058 0.000 0.868 269 T HN 0.117 nan 8.240 nan 0.000 0.444 270 V N 1.659 121.540 119.914 -0.056 0.000 2.252 270 V HA -0.175 3.941 4.120 -0.006 0.000 0.249 270 V C 2.977 179.055 176.094 -0.027 0.000 1.056 270 V CA 1.841 64.119 62.300 -0.036 0.000 1.022 270 V CB -0.818 30.983 31.823 -0.037 0.000 0.641 270 V HN 0.426 nan 8.190 nan 0.000 0.445 271 V N -0.367 119.522 119.914 -0.041 0.000 2.343 271 V HA -0.274 3.842 4.120 -0.006 0.000 0.247 271 V C 2.367 178.470 176.094 0.014 0.000 1.051 271 V CA 2.349 64.644 62.300 -0.009 0.000 1.036 271 V CB -0.674 31.136 31.823 -0.021 0.000 0.654 271 V HN 0.523 nan 8.190 nan 0.000 0.451 272 K N 0.066 120.452 120.400 -0.024 0.000 2.148 272 K HA -0.052 4.264 4.320 -0.006 0.000 0.204 272 K C 2.111 178.721 176.600 0.015 0.000 1.050 272 K CA 1.227 57.516 56.287 0.003 0.000 0.942 272 K CB -0.246 32.221 32.500 -0.055 0.000 0.724 272 K HN 0.444 nan 8.250 nan 0.000 0.446 273 A N 0.798 123.618 122.820 0.000 0.000 1.855 273 A HA -0.068 4.248 4.320 -0.006 0.000 0.213 273 A C 0.860 178.454 177.584 0.016 0.000 1.195 273 A CA 1.285 53.326 52.037 0.007 0.000 0.610 273 A CB -0.228 18.771 19.000 -0.002 0.000 0.837 273 A HN 0.387 nan 8.150 nan 0.000 0.444 274 N N -0.431 118.280 118.700 0.017 0.000 2.623 274 N HA 0.279 5.016 4.740 -0.006 0.000 0.256 274 N C -2.149 173.383 175.510 0.035 0.000 1.045 274 N CA -2.201 50.863 53.050 0.024 0.000 0.863 274 N CB 1.595 40.093 38.487 0.017 0.000 1.182 274 N HN -0.037 nan 8.380 nan 0.000 0.523 275 P HA -0.069 nan 4.420 nan 0.000 0.222 275 P C 1.092 178.429 177.300 0.060 0.000 1.142 275 P CA 0.816 63.954 63.100 0.063 0.000 0.788 275 P CB 0.137 31.875 31.700 0.064 0.000 0.767 276 G N -0.097 108.731 108.800 0.046 0.000 2.534 276 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.217 276 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.217 276 G C 1.783 176.710 174.900 0.046 0.000 1.128 276 G CA 0.025 45.151 45.100 0.044 0.000 0.784 276 G HN 0.249 nan 8.290 nan 0.000 0.542 277 R N -0.446 120.079 120.500 0.042 0.000 2.297 277 R HA 0.119 4.455 4.340 -0.006 0.000 0.197 277 R C 2.430 178.760 176.300 0.050 0.000 0.943 277 R CA 0.637 56.759 56.100 0.037 0.000 1.038 277 R CB -0.031 30.282 30.300 0.021 0.000 0.957 277 R HN 0.220 nan 8.270 nan 0.000 0.484 278 T N 1.155 115.752 114.554 0.072 0.000 2.652 278 T HA -0.087 4.260 4.350 -0.006 0.000 0.267 278 T C -1.111 173.664 174.700 0.125 0.000 1.039 278 T CA 1.267 63.432 62.100 0.107 0.000 1.153 278 T CB -0.686 68.271 68.868 0.149 0.000 0.863 278 T HN 0.185 nan 8.240 nan 0.000 0.428 279 P HA -0.094 nan 4.420 nan 0.000 0.216 279 P C 1.673 179.045 177.300 0.120 0.000 1.157 279 P CA 1.188 64.363 63.100 0.125 0.000 0.880 279 P CB -0.112 31.649 31.700 0.101 0.000 0.791 280 M N -1.399 118.254 119.600 0.088 0.000 2.296 280 M HA -0.097 4.380 4.480 -0.006 0.000 0.265 280 M C 1.840 178.175 176.300 0.058 0.000 1.064 280 M CA 1.667 57.011 55.300 0.074 0.000 1.109 280 M CB -0.296 32.333 32.600 0.049 0.000 1.396 280 M HN -0.133 nan 8.290 nan 0.000 0.430 281 A N -0.686 122.163 122.820 0.048 0.000 1.930 281 A HA -0.082 4.235 4.320 -0.006 0.000 0.217 281 A C 1.966 179.570 177.584 0.032 0.000 1.175 281 A CA 1.465 53.505 52.037 0.006 0.000 0.627 281 A CB -0.910 18.078 19.000 -0.019 0.000 0.815 281 A HN 0.360 nan 8.150 nan 0.000 0.443 282 V N 0.388 120.376 119.914 0.123 0.000 2.490 282 V HA -0.196 3.920 4.120 -0.006 0.000 0.250 282 V C 2.486 178.674 176.094 0.156 0.000 1.061 282 V CA 2.010 64.435 62.300 0.209 0.000 1.064 282 V CB -0.652 31.347 31.823 0.294 0.000 0.670 282 V HN 0.499 nan 8.190 nan 0.000 0.461 283 E N -0.012 120.274 120.200 0.144 0.000 2.072 283 E HA -0.203 4.144 4.350 -0.006 0.000 0.190 283 E C 2.228 178.851 176.600 0.040 0.000 0.982 283 E CA 1.205 57.703 56.400 0.163 0.000 0.803 283 E CB -0.117 29.713 29.700 0.216 0.000 0.755 283 E HN 0.667 nan 8.360 nan 0.000 0.453 284 E N 1.185 121.386 120.200 0.002 0.000 2.077 284 E HA -0.107 4.240 4.350 -0.006 0.000 0.193 284 E C 2.175 178.743 176.600 -0.053 0.000 0.989 284 E CA 0.796 57.150 56.400 -0.077 0.000 0.800 284 E CB -0.338 29.299 29.700 -0.105 0.000 0.746 284 E HN 0.174 nan 8.360 nan 0.000 0.452 285 L N -0.018 121.210 121.223 0.009 0.000 2.083 285 L HA -0.159 4.177 4.340 -0.006 0.000 0.209 285 L C 2.522 179.522 176.870 0.217 0.000 1.083 285 L CA 0.918 55.850 54.840 0.154 0.000 0.752 285 L CB -0.450 41.688 42.059 0.131 0.000 0.899 285 L HN 0.216 nan 8.230 nan 0.000 0.433 286 L N -0.622 120.608 121.223 0.012 0.000 2.056 286 L HA -0.190 4.147 4.340 -0.006 0.000 0.207 286 L C 2.861 179.585 176.870 -0.244 0.000 1.078 286 L CA 1.117 55.857 54.840 -0.167 0.000 0.749 286 L CB -0.507 41.297 42.059 -0.425 0.000 0.901 286 L HN 0.268 nan 8.230 nan 0.000 0.433 287 R N -0.492 119.819 120.500 -0.315 0.000 2.062 287 R HA -0.232 4.104 4.340 -0.006 0.000 0.231 287 R C 2.486 178.755 176.300 -0.051 0.000 1.136 287 R CA 1.692 57.628 56.100 -0.274 0.000 0.948 287 R CB -0.604 29.459 30.300 -0.394 0.000 0.845 287 R HN 0.201 nan 8.270 nan 0.000 0.430 288 Y N 0.230 120.422 120.300 -0.180 0.000 2.069 288 Y HA -0.308 4.238 4.550 -0.006 0.000 0.278 288 Y C 1.742 177.662 175.900 0.034 0.000 1.175 288 Y CA 2.502 60.505 58.100 -0.162 0.000 1.134 288 Y CB -0.282 37.955 38.460 -0.372 0.000 0.965 288 Y HN 0.074 nan 8.280 nan 0.000 0.498 289 F N -1.234 118.875 119.950 0.265 0.000 2.374 289 F HA 0.063 4.588 4.527 -0.003 0.000 0.291 289 F C 1.307 177.166 175.800 0.099 0.000 1.084 289 F CA 1.042 59.147 58.000 0.176 0.000 1.413 289 F CB -0.764 38.363 39.000 0.213 0.000 1.099 289 F HN -0.332 nan 8.300 nan 0.000 0.534 290 T N 2.594 117.283 114.554 0.225 0.000 3.473 290 T HA -0.200 4.146 4.350 -0.006 0.000 0.403 290 T C 1.107 175.887 174.700 0.134 0.000 0.768 290 T CA 0.732 62.898 62.100 0.109 0.000 2.009 290 T CB -1.924 67.007 68.868 0.106 0.000 1.715 290 T HN 0.559 nan 8.240 nan 0.000 0.666 291 I N -1.952 118.717 120.570 0.165 0.000 3.164 291 I HA 0.130 4.297 4.170 -0.006 0.000 0.278 291 I C 1.827 178.025 176.117 0.134 0.000 1.320 291 I CA 1.299 62.711 61.300 0.187 0.000 1.422 291 I CB -0.318 37.771 38.000 0.148 0.000 1.066 291 I HN 0.464 nan 8.210 nan 0.000 0.503 292 A N 0.457 123.338 122.820 0.102 0.000 2.390 292 A HA 0.046 4.363 4.320 -0.006 0.000 0.232 292 A C 1.447 179.093 177.584 0.103 0.000 1.233 292 A CA 0.380 52.477 52.037 0.101 0.000 0.907 292 A CB -0.316 18.741 19.000 0.095 0.000 0.967 292 A HN 0.477 nan 8.150 nan 0.000 0.512 293 D N 1.178 121.639 120.400 0.102 0.000 2.164 293 D HA -0.274 4.363 4.640 -0.006 0.000 0.595 293 D C 1.488 177.828 176.300 0.067 0.000 0.823 293 D CA 2.791 56.849 54.000 0.096 0.000 1.672 293 D CB -0.870 40.029 40.800 0.165 0.000 0.508 293 D HN 0.375 nan 8.370 nan 0.000 0.376 294 G N -1.274 107.635 108.800 0.182 0.000 3.605 294 G HA2 0.292 4.248 3.960 -0.006 0.000 0.277 294 G HA3 0.292 4.248 3.960 -0.006 0.000 0.277 294 G C 1.397 176.447 174.900 0.250 0.000 1.093 294 G CA 0.580 45.806 45.100 0.210 0.000 0.821 294 G HN 0.525 nan 8.290 nan 0.000 0.532 295 V N -1.362 118.652 119.914 0.166 0.000 3.141 295 V HA 0.025 4.142 4.120 -0.006 0.000 0.265 295 V C 1.560 177.727 176.094 0.122 0.000 1.126 295 V CA 1.431 63.826 62.300 0.158 0.000 1.141 295 V CB -1.148 30.747 31.823 0.121 0.000 0.743 295 V HN 0.271 nan 8.190 nan 0.000 0.492 296 T N 0.121 114.708 114.554 0.055 0.000 4.098 296 T HA 0.408 4.754 4.350 -0.006 0.000 0.291 296 T C 0.269 174.941 174.700 -0.046 0.000 1.440 296 T CA 0.016 62.121 62.100 0.007 0.000 1.164 296 T CB -0.704 68.142 68.868 -0.036 0.000 1.313 296 T HN 0.420 nan 8.240 nan 0.000 0.951 297 S N 2.939 118.656 115.700 0.028 0.000 2.554 297 S HA 0.668 5.135 4.470 -0.006 0.000 0.278 297 S C 0.226 174.752 174.600 -0.124 0.000 1.242 297 S CA -1.108 57.044 58.200 -0.079 0.000 1.051 297 S CB 1.116 64.321 63.200 0.008 0.000 0.986 297 S HN 0.498 nan 8.310 nan 0.000 0.502 298 R N 1.152 121.499 120.500 -0.254 0.000 2.836 298 R HA 0.494 4.831 4.340 -0.006 0.000 0.269 298 R C -1.508 174.650 176.300 -0.238 0.000 1.010 298 R CA -0.885 55.123 56.100 -0.153 0.000 0.930 298 R CB 1.415 31.728 30.300 0.021 0.000 1.218 298 R HN 0.493 nan 8.270 nan 0.000 0.473 299 L N 1.731 122.927 121.223 -0.046 0.000 2.377 299 L HA 0.500 4.836 4.340 -0.006 0.000 0.270 299 L C -0.661 176.286 176.870 0.129 0.000 0.991 299 L CA -0.352 54.491 54.840 0.004 0.000 0.851 299 L CB 1.184 43.276 42.059 0.056 0.000 1.218 299 L HN 0.755 nan 8.230 nan 0.000 0.420 300 A N 3.167 126.092 122.820 0.175 0.000 2.522 300 A HA 0.349 4.665 4.320 -0.006 0.000 0.256 300 A C 1.215 178.797 177.584 -0.004 0.000 1.086 300 A CA 0.463 52.541 52.037 0.068 0.000 0.763 300 A CB -0.136 18.942 19.000 0.129 0.000 1.024 300 A HN 0.844 nan 8.150 nan 0.000 0.502 301 T N -0.122 114.389 114.554 -0.073 0.000 3.086 301 T HA 0.305 4.652 4.350 -0.006 0.000 0.250 301 T C 0.355 175.017 174.700 -0.062 0.000 1.074 301 T CA 0.534 62.611 62.100 -0.038 0.000 0.988 301 T CB -0.105 68.749 68.868 -0.022 0.000 0.988 301 T HN 0.727 nan 8.240 nan 0.000 0.530 302 E N 0.364 120.494 120.200 -0.116 0.000 2.458 302 E HA 0.419 4.765 4.350 -0.006 0.000 0.278 302 E C -1.731 174.805 176.600 -0.107 0.000 1.004 302 E CA -1.115 55.223 56.400 -0.104 0.000 0.823 302 E CB 1.193 30.816 29.700 -0.129 0.000 1.396 302 E HN 0.029 nan 8.360 nan 0.000 0.463 303 D N 0.843 121.199 120.400 -0.074 0.000 2.308 303 D HA 0.358 4.995 4.640 -0.006 0.000 0.251 303 D C -1.011 175.232 176.300 -0.095 0.000 1.127 303 D CA 0.084 54.050 54.000 -0.058 0.000 0.876 303 D CB 1.336 42.118 40.800 -0.030 0.000 1.176 303 D HN -0.011 nan 8.370 nan 0.000 0.446 304 V N 2.767 122.621 119.914 -0.099 0.000 2.760 304 V HA 0.222 4.338 4.120 -0.006 0.000 0.309 304 V C -0.362 175.685 176.094 -0.079 0.000 1.077 304 V CA -0.924 61.315 62.300 -0.102 0.000 0.910 304 V CB 2.307 34.036 31.823 -0.156 0.000 1.008 304 V HN 0.317 nan 8.190 nan 0.000 0.424 305 E N 4.695 124.855 120.200 -0.066 0.000 2.115 305 E HA 0.647 4.994 4.350 -0.006 0.000 0.282 305 E C -0.835 175.727 176.600 -0.063 0.000 0.987 305 E CA -0.109 56.246 56.400 -0.075 0.000 0.797 305 E CB 2.610 32.276 29.700 -0.057 0.000 1.086 305 E HN 0.658 nan 8.360 nan 0.000 0.397 306 I N -0.640 119.872 120.570 -0.096 0.000 2.775 306 I HA 0.346 4.513 4.170 -0.006 0.000 0.295 306 I C 0.507 176.545 176.117 -0.130 0.000 1.287 306 I CA -0.182 61.068 61.300 -0.083 0.000 1.029 306 I CB 1.859 39.840 38.000 -0.032 0.000 1.282 306 I HN 0.617 nan 8.210 nan 0.000 0.426 307 G N 4.254 112.992 108.800 -0.103 0.000 2.233 307 G HA2 -0.152 3.805 3.960 -0.006 0.000 0.270 307 G HA3 -0.152 3.805 3.960 -0.006 0.000 0.270 307 G C 1.029 175.875 174.900 -0.091 0.000 1.011 307 G CA 0.612 45.652 45.100 -0.100 0.000 0.762 307 G HN 2.149 nan 8.290 nan 0.000 0.511 308 G N -3.138 105.611 108.800 -0.084 0.000 2.160 308 G HA2 0.048 4.005 3.960 -0.006 0.000 0.251 308 G HA3 0.048 4.005 3.960 -0.006 0.000 0.251 308 G C 0.210 175.056 174.900 -0.090 0.000 1.008 308 G CA 0.655 45.714 45.100 -0.069 0.000 0.724 308 G HN 1.701 nan 8.290 nan 0.000 0.514 309 V N 0.338 120.158 119.914 -0.157 0.000 2.789 309 V HA 0.731 4.848 4.120 -0.006 0.000 0.311 309 V C 0.411 176.337 176.094 -0.280 0.000 1.073 309 V CA -0.250 61.907 62.300 -0.239 0.000 0.921 309 V CB 2.238 33.810 31.823 -0.418 0.000 1.009 309 V HN 0.922 nan 8.190 nan 0.000 0.426 310 S N 4.259 119.826 115.700 -0.221 0.000 2.415 310 S HA 0.628 5.095 4.470 -0.006 0.000 0.313 310 S C -0.507 173.979 174.600 -0.190 0.000 1.067 310 S CA -0.460 57.645 58.200 -0.158 0.000 1.099 310 S CB -0.047 63.121 63.200 -0.053 0.000 0.991 310 S HN 0.519 nan 8.310 nan 0.000 0.491 311 I N 3.937 124.345 120.570 -0.269 0.000 2.352 311 I HA 0.244 4.410 4.170 -0.006 0.000 0.290 311 I C 0.381 176.517 176.117 0.031 0.000 1.036 311 I CA -0.649 60.539 61.300 -0.187 0.000 1.336 311 I CB 0.714 38.540 38.000 -0.291 0.000 1.407 311 I HN 0.388 nan 8.210 nan 0.000 0.497 312 K N 5.198 125.695 120.400 0.162 0.000 2.144 312 K HA 0.519 4.836 4.320 -0.006 0.000 0.270 312 K C -0.040 176.622 176.600 0.103 0.000 1.005 312 K CA -0.523 55.830 56.287 0.110 0.000 0.932 312 K CB 1.275 33.850 32.500 0.125 0.000 1.021 312 K HN 0.658 nan 8.250 nan 0.000 0.462 313 A N 0.497 123.345 122.820 0.047 0.000 2.520 313 A HA 0.387 4.704 4.320 -0.006 0.000 0.235 313 A C 1.284 178.903 177.584 0.058 0.000 1.065 313 A CA 1.017 53.074 52.037 0.032 0.000 0.764 313 A CB -0.589 18.414 19.000 0.005 0.000 1.002 313 A HN 0.948 nan 8.150 nan 0.000 0.502 314 G N 0.735 109.570 108.800 0.059 0.000 2.199 314 G HA2 -0.201 3.756 3.960 -0.006 0.000 0.254 314 G HA3 -0.201 3.756 3.960 -0.006 0.000 0.254 314 G C 0.041 174.986 174.900 0.075 0.000 0.982 314 G CA 0.550 45.687 45.100 0.063 0.000 0.632 314 G HN 0.899 nan 8.290 nan 0.000 0.529 315 E N 0.384 120.653 120.200 0.115 0.000 2.283 315 E HA 0.516 4.863 4.350 -0.006 0.000 0.271 315 E C 0.791 177.471 176.600 0.132 0.000 1.031 315 E CA -0.233 56.248 56.400 0.135 0.000 0.868 315 E CB 1.177 31.037 29.700 0.266 0.000 1.094 315 E HN 0.347 nan 8.360 nan 0.000 0.401 316 G N 0.649 109.479 108.800 0.050 0.000 2.415 316 G HA2 0.410 4.366 3.960 -0.006 0.000 0.269 316 G HA3 0.410 4.366 3.960 -0.006 0.000 0.269 316 G C -0.666 174.274 174.900 0.066 0.000 1.209 316 G CA -0.348 44.741 45.100 -0.019 0.000 0.835 316 G HN 0.250 nan 8.290 nan 0.000 0.534 317 V N 3.226 123.136 119.914 -0.006 0.000 2.531 317 V HA 0.422 4.539 4.120 -0.006 0.000 0.301 317 V C -0.225 175.751 176.094 -0.197 0.000 1.034 317 V CA -0.548 61.735 62.300 -0.028 0.000 0.865 317 V CB 1.629 33.388 31.823 -0.108 0.000 0.995 317 V HN 0.640 nan 8.190 nan 0.000 0.424 318 I N 4.775 125.196 120.570 -0.248 0.000 2.382 318 I HA 0.409 4.576 4.170 -0.006 0.000 0.286 318 I C -0.483 175.261 176.117 -0.621 0.000 1.002 318 I CA -0.822 60.220 61.300 -0.430 0.000 1.135 318 I CB 2.068 39.739 38.000 -0.548 0.000 1.288 318 I HN 0.277 nan 8.210 nan 0.000 0.448 319 V N 5.020 124.616 119.914 -0.530 0.000 2.406 319 V HA 0.126 4.243 4.120 -0.006 0.000 0.272 319 V C 0.583 176.296 176.094 -0.635 0.000 1.043 319 V CA -0.156 61.818 62.300 -0.543 0.000 0.915 319 V CB 1.474 33.087 31.823 -0.350 0.000 0.988 319 V HN 0.770 nan 8.190 nan 0.000 0.466 320 S N 5.916 121.117 115.700 -0.830 0.000 2.464 320 S HA 0.330 4.797 4.470 -0.006 0.000 0.313 320 S C 1.188 175.582 174.600 -0.343 0.000 1.078 320 S CA -0.598 57.163 58.200 -0.732 0.000 1.096 320 S CB 0.196 62.750 63.200 -1.077 0.000 1.032 320 S HN 0.677 nan 8.310 nan 0.000 0.498 321 M N 3.597 123.083 119.600 -0.190 0.000 2.117 321 M HA -0.101 4.376 4.480 -0.006 0.000 0.262 321 M C 1.893 178.209 176.300 0.026 0.000 1.065 321 M CA 1.333 56.596 55.300 -0.063 0.000 1.114 321 M CB -0.406 32.194 32.600 0.000 0.000 1.361 321 M HN 0.638 nan 8.290 nan 0.000 0.408 322 L N -0.084 121.158 121.223 0.032 0.000 2.083 322 L HA -0.118 4.219 4.340 -0.006 0.000 0.209 322 L C 2.328 179.274 176.870 0.127 0.000 1.083 322 L CA 1.832 56.725 54.840 0.089 0.000 0.752 322 L CB -0.628 41.459 42.059 0.046 0.000 0.899 322 L HN 0.121 nan 8.230 nan 0.000 0.433 323 S N -0.420 115.303 115.700 0.039 0.000 2.387 323 S HA -0.038 4.428 4.470 -0.006 0.000 0.226 323 S C 2.057 176.743 174.600 0.144 0.000 1.026 323 S CA 0.940 59.183 58.200 0.071 0.000 0.972 323 S CB -0.420 62.735 63.200 -0.075 0.000 0.814 323 S HN 0.665 nan 8.310 nan 0.000 0.477 324 A N 2.292 125.158 122.820 0.077 0.000 1.930 324 A HA -0.040 4.277 4.320 -0.006 0.000 0.217 324 A C 1.727 179.551 177.584 0.401 0.000 1.175 324 A CA 1.186 53.296 52.037 0.121 0.000 0.627 324 A CB -0.446 18.488 19.000 -0.110 0.000 0.815 324 A HN 0.403 nan 8.150 nan 0.000 0.443 325 N N -1.958 116.996 118.700 0.424 0.000 2.521 325 N HA -0.053 4.684 4.740 -0.006 0.000 0.188 325 N C 0.138 175.944 175.510 0.493 0.000 1.146 325 N CA 0.561 53.943 53.050 0.553 0.000 0.893 325 N CB -0.150 38.525 38.487 0.313 0.000 0.975 325 N HN 0.719 nan 8.380 nan 0.000 0.451 326 W N 0.431 121.870 121.300 0.232 0.000 2.846 326 W HA 0.227 4.884 4.660 -0.006 0.000 0.391 326 W C 0.028 176.658 176.519 0.185 0.000 1.011 326 W CA -0.975 56.468 57.345 0.162 0.000 1.832 326 W CB 0.063 29.552 29.460 0.049 0.000 1.151 326 W HN -0.177 nan 8.180 nan 0.000 0.582 327 D N 2.623 123.252 120.400 0.383 0.000 2.363 327 D HA -0.004 4.633 4.640 -0.006 0.000 0.263 327 D C -0.812 175.563 176.300 0.125 0.000 1.258 327 D CA -1.494 52.632 54.000 0.210 0.000 0.907 327 D CB 1.435 42.332 40.800 0.161 0.000 1.107 327 D HN 0.011 nan 8.370 nan 0.000 0.495 328 P HA -0.145 nan 4.420 nan 0.000 0.221 328 P C 0.878 178.170 177.300 -0.013 0.000 1.145 328 P CA 0.689 63.825 63.100 0.060 0.000 0.795 328 P CB 0.132 31.872 31.700 0.067 0.000 0.775 329 A N -0.149 122.646 122.820 -0.042 0.000 2.248 329 A HA 0.035 4.351 4.320 -0.006 0.000 0.210 329 A C 1.996 179.466 177.584 -0.189 0.000 1.174 329 A CA 1.581 53.566 52.037 -0.087 0.000 0.750 329 A CB -0.963 17.997 19.000 -0.067 0.000 0.780 329 A HN 0.282 nan 8.150 nan 0.000 0.478 330 V N -6.784 112.944 119.914 -0.311 0.000 3.305 330 V HA 0.471 4.588 4.120 -0.006 0.000 0.247 330 V C -0.088 175.645 176.094 -0.601 0.000 1.426 330 V CA -0.231 61.715 62.300 -0.590 0.000 1.162 330 V CB -0.183 30.981 31.823 -1.099 0.000 0.961 330 V HN 0.110 nan 8.190 nan 0.000 0.449 331 F N 2.948 122.846 119.950 -0.088 0.000 2.359 331 F HA 0.572 5.095 4.527 -0.005 0.000 0.369 331 F C 0.351 176.104 175.800 -0.078 0.000 1.084 331 F CA -1.550 56.400 58.000 -0.084 0.000 1.096 331 F CB 1.205 40.144 39.000 -0.103 0.000 1.335 331 F HN -0.010 nan 8.300 nan 0.000 0.457 332 K N 4.180 124.638 120.400 0.097 0.000 2.491 332 K HA -0.059 4.258 4.320 -0.006 0.000 0.279 332 K C -0.165 176.451 176.600 0.026 0.000 1.026 332 K CA 0.463 56.775 56.287 0.041 0.000 1.070 332 K CB 0.220 32.734 32.500 0.023 0.000 0.887 332 K HN 0.710 nan 8.250 nan 0.000 0.481 333 D N 4.395 124.803 120.400 0.014 0.000 2.904 333 D HA -0.137 4.500 4.640 -0.006 0.000 0.231 333 D C -1.622 174.637 176.300 -0.068 0.000 1.185 333 D CA 0.340 54.336 54.000 -0.007 0.000 0.783 333 D CB -0.402 40.393 40.800 -0.008 0.000 0.961 333 D HN 0.567 nan 8.370 nan 0.000 0.409 334 P HA -0.148 nan 4.420 nan 0.000 0.222 334 P C 1.245 178.107 177.300 -0.730 0.000 1.147 334 P CA 1.370 64.271 63.100 -0.332 0.000 0.790 334 P CB 0.247 31.850 31.700 -0.162 0.000 0.780 335 A N -0.049 122.565 122.820 -0.343 0.000 2.167 335 A HA 0.068 4.384 4.320 -0.006 0.000 0.214 335 A C 1.211 178.787 177.584 -0.013 0.000 1.151 335 A CA 0.327 52.245 52.037 -0.199 0.000 0.735 335 A CB -0.716 18.391 19.000 0.178 0.000 0.802 335 A HN 0.212 nan 8.150 nan 0.000 0.467 336 V N 1.367 121.248 119.914 -0.055 0.000 2.439 336 V HA 0.389 4.505 4.120 -0.006 0.000 0.282 336 V C -0.198 175.862 176.094 -0.056 0.000 1.039 336 V CA -0.948 61.365 62.300 0.022 0.000 0.913 336 V CB 1.343 33.163 31.823 -0.004 0.000 0.983 336 V HN 0.332 nan 8.190 nan 0.000 0.460 337 L N 6.565 127.695 121.223 -0.155 0.000 2.454 337 L HA 0.416 4.753 4.340 -0.006 0.000 0.284 337 L C -0.426 176.285 176.870 -0.265 0.000 1.139 337 L CA 0.587 55.127 54.840 -0.499 0.000 0.911 337 L CB 0.042 41.407 42.059 -1.157 0.000 1.262 337 L HN 0.884 nan 8.230 nan 0.000 0.453 338 D N 3.594 123.875 120.400 -0.197 0.000 2.432 338 D HA 0.128 4.765 4.640 -0.006 0.000 0.265 338 D C 1.150 177.383 176.300 -0.112 0.000 1.160 338 D CA -0.439 53.487 54.000 -0.124 0.000 0.911 338 D CB 1.001 41.751 40.800 -0.084 0.000 1.052 338 D HN 0.309 nan 8.370 nan 0.000 0.508 339 V N 2.809 122.655 119.914 -0.113 0.000 2.546 339 V HA -0.228 3.889 4.120 -0.006 0.000 0.254 339 V C 2.130 178.197 176.094 -0.045 0.000 1.076 339 V CA 1.727 63.978 62.300 -0.082 0.000 1.087 339 V CB -0.400 31.375 31.823 -0.080 0.000 0.674 339 V HN 0.512 nan 8.190 nan 0.000 0.470 340 E N 0.509 120.685 120.200 -0.041 0.000 2.072 340 E HA -0.116 4.230 4.350 -0.006 0.000 0.190 340 E C 1.359 177.951 176.600 -0.013 0.000 0.982 340 E CA 0.147 56.534 56.400 -0.022 0.000 0.803 340 E CB -0.126 29.562 29.700 -0.021 0.000 0.755 340 E HN 0.703 nan 8.360 nan 0.000 0.453 341 R N -0.117 120.371 120.500 -0.020 0.000 2.566 341 R HA -0.024 4.312 4.340 -0.006 0.000 0.273 341 R C 0.679 176.987 176.300 0.013 0.000 0.981 341 R CA 0.945 57.043 56.100 -0.004 0.000 1.091 341 R CB 0.221 30.514 30.300 -0.012 0.000 0.924 341 R HN 0.149 nan 8.270 nan 0.000 0.411 342 G N 1.991 110.807 108.800 0.027 0.000 3.371 342 G HA2 0.187 4.144 3.960 -0.006 0.000 0.248 342 G HA3 0.187 4.144 3.960 -0.006 0.000 0.248 342 G C 0.397 175.333 174.900 0.060 0.000 1.161 342 G CA -0.036 45.086 45.100 0.036 0.000 0.796 342 G HN 0.915 nan 8.290 nan 0.000 0.539 343 A N 1.200 124.078 122.820 0.095 0.000 2.517 343 A HA 0.370 4.686 4.320 -0.006 0.000 0.284 343 A C 1.065 178.796 177.584 0.244 0.000 1.195 343 A CA 0.051 52.211 52.037 0.205 0.000 0.873 343 A CB -0.120 19.096 19.000 0.360 0.000 1.055 343 A HN 0.511 nan 8.150 nan 0.000 0.538 344 R N 0.993 121.580 120.500 0.145 0.000 2.900 344 R HA 0.416 4.752 4.340 -0.006 0.000 0.198 344 R C 0.719 177.207 176.300 0.313 0.000 1.053 344 R CA 0.042 56.223 56.100 0.135 0.000 1.132 344 R CB -0.248 30.035 30.300 -0.027 0.000 1.041 344 R HN 0.808 nan 8.270 nan 0.000 0.499 345 H N -0.855 118.334 119.070 0.197 0.000 2.884 345 H HA -0.189 4.364 4.556 -0.006 0.000 0.289 345 H C -0.323 175.293 175.328 0.480 0.000 1.142 345 H CA 0.395 56.603 56.048 0.268 0.000 1.158 345 H CB -1.764 28.108 29.762 0.185 0.000 1.325 345 H HN 0.663 nan 8.280 nan 0.000 0.366 346 H N -0.423 118.986 119.070 0.564 0.000 2.603 346 H HA 0.311 4.864 4.556 -0.006 0.000 0.370 346 H C 0.809 176.341 175.328 0.340 0.000 1.225 346 H CA -0.641 55.703 56.048 0.493 0.000 1.410 346 H CB 0.567 30.454 29.762 0.208 0.000 1.495 346 H HN 0.226 nan 8.280 nan 0.000 0.602 347 L N 1.654 123.229 121.223 0.586 0.000 3.014 347 L HA 0.353 4.690 4.340 -0.006 0.000 0.263 347 L C 1.955 179.027 176.870 0.337 0.000 1.207 347 L CA 0.293 55.359 54.840 0.376 0.000 1.017 347 L CB 0.019 42.142 42.059 0.106 0.000 1.360 347 L HN 0.876 nan 8.230 nan 0.000 0.560 348 A N 0.169 123.188 122.820 0.332 0.000 2.076 348 A HA -0.132 4.185 4.320 -0.006 0.000 0.220 348 A C 1.767 179.374 177.584 0.040 0.000 1.160 348 A CA 1.565 53.597 52.037 -0.008 0.000 0.653 348 A CB -0.515 18.241 19.000 -0.406 0.000 0.801 348 A HN 0.474 nan 8.150 nan 0.000 0.455 349 F N -0.953 119.188 119.950 0.319 0.000 2.695 349 F HA 0.385 4.907 4.527 -0.007 0.000 0.303 349 F C 1.527 177.420 175.800 0.156 0.000 1.091 349 F CA 0.255 58.380 58.000 0.208 0.000 1.300 349 F CB 0.349 39.471 39.000 0.205 0.000 1.071 349 F HN 0.491 nan 8.300 nan 0.000 0.578 350 G N 1.232 110.230 108.800 0.330 0.000 2.698 350 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.225 350 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.225 350 G C -1.297 173.786 174.900 0.306 0.000 1.345 350 G CA -0.545 44.706 45.100 0.252 0.000 0.871 350 G HN 0.159 nan 8.290 nan 0.000 0.540 351 F N -0.060 119.931 119.950 0.069 0.000 2.665 351 F HA 0.652 5.175 4.527 -0.006 0.000 0.308 351 F C 0.643 176.466 175.800 0.039 0.000 1.112 351 F CA 1.553 59.575 58.000 0.038 0.000 0.972 351 F CB 1.505 40.496 39.000 -0.014 0.000 1.295 351 F HN 2.562 nan 8.300 nan 0.000 0.440 352 G N 4.454 112.975 108.800 -0.464 0.000 2.587 352 G HA2 -0.174 3.783 3.960 -0.006 0.000 0.212 352 G HA3 -0.174 3.783 3.960 -0.006 0.000 0.212 352 G C -2.423 172.405 174.900 -0.120 0.000 1.327 352 G CA -0.394 44.592 45.100 -0.191 0.000 0.898 352 G HN 0.582 nan 8.290 nan 0.000 0.551 353 P HA -0.081 nan 4.420 nan 0.000 0.217 353 P C 1.182 178.455 177.300 -0.045 0.000 1.151 353 P CA 1.789 64.847 63.100 -0.070 0.000 0.849 353 P CB -0.113 31.513 31.700 -0.122 0.000 0.787 354 H N -1.831 117.281 119.070 0.069 0.000 2.526 354 H HA 0.134 4.687 4.556 -0.005 0.000 0.274 354 H C 0.866 176.221 175.328 0.044 0.000 0.999 354 H CA -0.048 56.025 56.048 0.041 0.000 1.157 354 H CB -0.261 29.473 29.762 -0.046 0.000 1.407 354 H HN 0.332 nan 8.280 nan 0.000 0.568 355 Q N 0.865 120.723 119.800 0.097 0.000 2.326 355 Q HA -0.080 4.256 4.340 -0.006 0.000 0.314 355 Q C 0.065 176.083 176.000 0.031 0.000 1.091 355 Q CA 0.023 55.865 55.803 0.065 0.000 0.974 355 Q CB 0.669 29.391 28.738 -0.026 0.000 1.220 355 Q HN 0.378 nan 8.270 nan 0.000 0.398 356 C N 5.605 124.929 119.300 0.039 0.000 2.298 356 C HA -0.119 4.337 4.460 -0.006 0.000 0.395 356 C C 1.957 176.809 174.990 -0.230 0.000 1.526 356 C CA -0.115 58.864 59.018 -0.065 0.000 1.458 356 C CB -1.388 26.312 27.740 -0.068 0.000 2.506 356 C HN 0.968 nan 8.230 nan 0.000 0.604 357 L N 5.158 126.230 121.223 -0.253 0.000 2.109 357 L HA 0.091 4.427 4.340 -0.006 0.000 0.207 357 L C 2.118 178.477 176.870 -0.851 0.000 1.086 357 L CA 2.070 56.641 54.840 -0.447 0.000 0.760 357 L CB -0.470 41.349 42.059 -0.400 0.000 0.910 357 L HN 0.966 nan 8.230 nan 0.000 0.437 358 G N -0.937 107.419 108.800 -0.740 0.000 3.523 358 G HA2 0.007 3.963 3.960 -0.006 0.000 0.270 358 G HA3 0.007 3.963 3.960 -0.006 0.000 0.270 358 G C 1.192 175.867 174.900 -0.376 0.000 1.134 358 G CA 0.057 44.751 45.100 -0.677 0.000 0.825 358 G HN 0.586 nan 8.290 nan 0.000 0.534 359 Q N 0.112 119.561 119.800 -0.585 0.000 2.248 359 Q HA -0.142 4.195 4.340 -0.006 0.000 0.208 359 Q C 1.517 177.200 176.000 -0.528 0.000 0.984 359 Q CA 1.254 56.396 55.803 -1.103 0.000 0.875 359 Q CB -0.251 27.480 28.738 -1.679 0.000 0.910 359 Q HN 0.266 nan 8.270 nan 0.000 0.433 360 N N 0.434 118.983 118.700 -0.250 0.000 2.395 360 N HA -0.030 4.706 4.740 -0.006 0.000 0.175 360 N C 1.676 177.210 175.510 0.040 0.000 1.029 360 N CA 0.557 53.576 53.050 -0.052 0.000 0.897 360 N CB 0.037 38.521 38.487 -0.005 0.000 0.991 360 N HN 0.238 nan 8.380 nan 0.000 0.441 361 L N 1.287 122.558 121.223 0.078 0.000 2.109 361 L HA 0.115 4.452 4.340 -0.006 0.000 0.207 361 L C 2.053 178.976 176.870 0.088 0.000 1.086 361 L CA 1.187 56.102 54.840 0.125 0.000 0.760 361 L CB -0.753 41.446 42.059 0.233 0.000 0.910 361 L HN 0.038 nan 8.230 nan 0.000 0.437 362 A N -0.235 122.636 122.820 0.085 0.000 1.855 362 A HA -0.198 4.119 4.320 -0.006 0.000 0.215 362 A C 2.455 180.135 177.584 0.160 0.000 1.191 362 A CA 1.665 53.788 52.037 0.143 0.000 0.613 362 A CB -0.581 18.582 19.000 0.272 0.000 0.829 362 A HN 0.456 nan 8.150 nan 0.000 0.442 363 R N -1.457 119.162 120.500 0.198 0.000 2.103 363 R HA -0.177 4.160 4.340 -0.006 0.000 0.242 363 R C 2.327 178.698 176.300 0.119 0.000 1.142 363 R CA 1.888 58.109 56.100 0.202 0.000 0.960 363 R CB -0.381 30.043 30.300 0.207 0.000 0.858 363 R HN 0.698 nan 8.270 nan 0.000 0.439 364 M N 0.721 120.371 119.600 0.084 0.000 2.086 364 M HA -0.189 4.287 4.480 -0.006 0.000 0.261 364 M C 1.747 178.058 176.300 0.018 0.000 1.067 364 M CA 1.766 57.098 55.300 0.053 0.000 1.116 364 M CB 0.029 32.657 32.600 0.046 0.000 1.348 364 M HN 0.082 nan 8.290 nan 0.000 0.407 365 E N 0.240 120.444 120.200 0.006 0.000 2.023 365 E HA -0.240 4.107 4.350 -0.006 0.000 0.196 365 E C 1.983 178.496 176.600 -0.145 0.000 1.003 365 E CA 1.921 58.293 56.400 -0.047 0.000 0.809 365 E CB -0.370 29.310 29.700 -0.033 0.000 0.755 365 E HN 0.529 nan 8.360 nan 0.000 0.449 366 L N 0.947 122.069 121.223 -0.167 0.000 1.990 366 L HA -0.286 4.050 4.340 -0.006 0.000 0.213 366 L C 2.927 179.564 176.870 -0.389 0.000 1.072 366 L CA 1.450 56.027 54.840 -0.438 0.000 0.755 366 L CB -0.667 41.303 42.059 -0.149 0.000 0.889 366 L HN 0.275 nan 8.230 nan 0.000 0.432 367 Q N 0.709 120.495 119.800 -0.024 0.000 2.077 367 Q HA -0.253 4.084 4.340 -0.006 0.000 0.206 367 Q C 2.275 178.301 176.000 0.043 0.000 0.989 367 Q CA 2.116 57.983 55.803 0.106 0.000 0.853 367 Q CB -0.189 28.615 28.738 0.110 0.000 0.907 367 Q HN 0.573 nan 8.270 nan 0.000 0.418 368 I N 0.193 120.750 120.570 -0.020 0.000 2.315 368 I HA -0.247 3.920 4.170 -0.006 0.000 0.248 368 I C 2.411 178.487 176.117 -0.068 0.000 1.117 368 I CA 0.675 61.962 61.300 -0.022 0.000 1.404 368 I CB -0.222 37.765 38.000 -0.022 0.000 1.071 368 I HN 0.052 nan 8.210 nan 0.000 0.419 369 V N 0.785 120.588 119.914 -0.185 0.000 2.295 369 V HA -0.267 3.850 4.120 -0.006 0.000 0.246 369 V C 2.305 178.281 176.094 -0.198 0.000 1.049 369 V CA 1.924 64.071 62.300 -0.255 0.000 1.024 369 V CB -0.695 30.869 31.823 -0.431 0.000 0.648 369 V HN 0.191 nan 8.190 nan 0.000 0.447 370 F N 0.655 120.581 119.950 -0.040 0.000 2.102 370 F HA -0.131 4.393 4.527 -0.005 0.000 0.298 370 F C 2.385 178.205 175.800 0.033 0.000 1.105 370 F CA 1.262 59.249 58.000 -0.021 0.000 1.239 370 F CB -1.127 37.940 39.000 0.113 0.000 0.991 370 F HN 0.199 nan 8.300 nan 0.000 0.474 371 D N -0.175 120.371 120.400 0.244 0.000 2.087 371 D HA -0.148 4.489 4.640 -0.006 0.000 0.192 371 D C 2.271 178.629 176.300 0.096 0.000 0.993 371 D CA 2.266 56.370 54.000 0.174 0.000 0.828 371 D CB -0.842 40.030 40.800 0.120 0.000 0.968 371 D HN 0.196 nan 8.370 nan 0.000 0.448 372 T N 2.080 116.651 114.554 0.028 0.000 2.684 372 T HA -0.150 4.196 4.350 -0.006 0.000 0.267 372 T C 2.086 176.745 174.700 -0.069 0.000 1.036 372 T CA 0.502 62.591 62.100 -0.019 0.000 1.148 372 T CB -0.498 68.348 68.868 -0.038 0.000 0.863 372 T HN 0.121 nan 8.240 nan 0.000 0.436 373 L N -0.230 120.906 121.223 -0.144 0.000 1.990 373 L HA -0.119 4.218 4.340 -0.006 0.000 0.213 373 L C 2.117 178.819 176.870 -0.279 0.000 1.072 373 L CA 1.939 56.603 54.840 -0.293 0.000 0.755 373 L CB -0.353 41.418 42.059 -0.480 0.000 0.889 373 L HN 0.320 nan 8.230 nan 0.000 0.432 374 F N -0.949 119.014 119.950 0.021 0.000 2.710 374 F HA -0.059 4.466 4.527 -0.004 0.000 0.298 374 F C 2.652 178.446 175.800 -0.010 0.000 1.137 374 F CA 0.304 58.309 58.000 0.009 0.000 1.444 374 F CB -0.045 38.978 39.000 0.039 0.000 1.111 374 F HN 0.085 nan 8.300 nan 0.000 0.580 375 R N 0.417 120.993 120.500 0.127 0.000 2.140 375 R HA 0.011 4.347 4.340 -0.006 0.000 0.213 375 R C 2.107 178.412 176.300 0.007 0.000 1.059 375 R CA 0.779 56.920 56.100 0.069 0.000 1.000 375 R CB 0.038 30.370 30.300 0.054 0.000 0.910 375 R HN 0.024 nan 8.270 nan 0.000 0.455 376 R N -0.221 120.251 120.500 -0.046 0.000 2.189 376 R HA 0.282 4.619 4.340 -0.006 0.000 0.203 376 R C 0.175 176.362 176.300 -0.188 0.000 1.012 376 R CA 0.736 56.770 56.100 -0.110 0.000 1.015 376 R CB 0.584 30.801 30.300 -0.139 0.000 0.938 376 R HN 0.184 nan 8.270 nan 0.000 0.472 377 I N 1.563 122.022 120.570 -0.186 0.000 2.926 377 I HA 0.214 4.380 4.170 -0.006 0.000 0.295 377 I C -1.877 174.232 176.117 -0.013 0.000 1.463 377 I CA -1.448 59.693 61.300 -0.265 0.000 0.892 377 I CB 1.907 39.582 38.000 -0.542 0.000 1.874 377 I HN -0.041 nan 8.210 nan 0.000 0.620 378 P HA -0.186 nan 4.420 nan 0.000 0.216 378 P C 1.212 178.600 177.300 0.146 0.000 1.150 378 P CA 1.465 64.640 63.100 0.126 0.000 0.837 378 P CB 0.182 31.926 31.700 0.073 0.000 0.786 379 S N -1.186 114.600 115.700 0.144 0.000 2.710 379 S HA 0.112 4.579 4.470 -0.006 0.000 0.224 379 S C 0.704 175.466 174.600 0.269 0.000 0.948 379 S CA -0.685 57.630 58.200 0.193 0.000 0.949 379 S CB -1.397 61.931 63.200 0.214 0.000 0.778 379 S HN -0.007 nan 8.310 nan 0.000 0.498 380 L N 3.608 125.008 121.223 0.295 0.000 2.540 380 L HA 0.309 4.646 4.340 -0.006 0.000 0.276 380 L C 0.177 177.229 176.870 0.304 0.000 1.212 380 L CA 0.461 55.519 54.840 0.364 0.000 0.893 380 L CB 0.175 42.431 42.059 0.329 0.000 1.138 380 L HN 0.569 nan 8.230 nan 0.000 0.491 381 R N 3.389 124.050 120.500 0.268 0.000 2.781 381 R HA 0.628 4.965 4.340 -0.006 0.000 0.269 381 R C -1.538 174.855 176.300 0.156 0.000 1.025 381 R CA -1.234 54.978 56.100 0.187 0.000 0.914 381 R CB 0.503 30.885 30.300 0.135 0.000 1.236 381 R HN 0.370 nan 8.270 nan 0.000 0.465 382 L N 1.685 122.981 121.223 0.122 0.000 2.360 382 L HA 0.270 4.606 4.340 -0.006 0.000 0.276 382 L C 1.205 178.108 176.870 0.055 0.000 1.121 382 L CA 0.465 55.361 54.840 0.092 0.000 0.845 382 L CB 1.149 43.265 42.059 0.094 0.000 1.143 382 L HN 1.023 nan 8.230 nan 0.000 0.452 383 A N 4.027 126.866 122.820 0.032 0.000 2.168 383 A HA 0.233 4.550 4.320 -0.006 0.000 0.215 383 A C 0.561 178.145 177.584 -0.001 0.000 1.152 383 A CA 1.048 53.085 52.037 -0.001 0.000 0.716 383 A CB -0.304 18.680 19.000 -0.025 0.000 0.794 383 A HN 0.597 nan 8.150 nan 0.000 0.465 384 V N -4.563 115.358 119.914 0.012 0.000 3.130 384 V HA 0.687 4.804 4.120 -0.006 0.000 0.310 384 V C -3.102 173.010 176.094 0.029 0.000 1.158 384 V CA -2.500 59.807 62.300 0.011 0.000 1.029 384 V CB 1.855 33.677 31.823 -0.001 0.000 1.057 384 V HN 0.081 nan 8.190 nan 0.000 0.436 385 P HA 0.172 nan 4.420 nan 0.000 0.272 385 P C 0.570 177.915 177.300 0.075 0.000 1.230 385 P CA -0.244 62.887 63.100 0.051 0.000 0.788 385 P CB 0.882 32.607 31.700 0.043 0.000 0.949 386 M N 2.364 122.032 119.600 0.113 0.000 2.073 386 M HA -0.235 4.242 4.480 -0.006 0.000 0.258 386 M C 1.465 177.879 176.300 0.190 0.000 1.070 386 M CA 2.171 57.583 55.300 0.186 0.000 1.103 386 M CB -1.465 31.284 32.600 0.248 0.000 1.321 386 M HN 0.327 nan 8.290 nan 0.000 0.405 387 E N 0.068 120.366 120.200 0.162 0.000 2.333 387 E HA -0.180 4.167 4.350 -0.006 0.000 0.200 387 E C 1.406 178.067 176.600 0.102 0.000 1.010 387 E CA 1.386 57.876 56.400 0.151 0.000 0.841 387 E CB -0.550 29.217 29.700 0.111 0.000 0.757 387 E HN 0.591 nan 8.360 nan 0.000 0.508 388 D N -0.267 120.170 120.400 0.062 0.000 2.333 388 D HA 0.009 4.645 4.640 -0.006 0.000 0.208 388 D C -0.128 176.153 176.300 -0.032 0.000 0.984 388 D CA 0.165 54.176 54.000 0.019 0.000 0.873 388 D CB 0.366 41.172 40.800 0.009 0.000 0.935 388 D HN -0.001 nan 8.370 nan 0.000 0.521 389 V N 4.457 124.326 119.914 -0.075 0.000 2.446 389 V HA 0.083 4.199 4.120 -0.006 0.000 0.276 389 V C -1.957 173.918 176.094 -0.365 0.000 1.030 389 V CA -0.928 61.219 62.300 -0.255 0.000 1.033 389 V CB 0.721 32.302 31.823 -0.403 0.000 0.993 389 V HN 0.029 nan 8.190 nan 0.000 0.477 390 P HA 0.233 nan 4.420 nan 0.000 0.277 390 P C -0.653 176.592 177.300 -0.092 0.000 1.354 390 P CA -0.119 62.927 63.100 -0.090 0.000 0.891 390 P CB 0.100 31.789 31.700 -0.018 0.000 1.058 391 F N 2.162 122.174 119.950 0.103 0.000 2.389 391 F HA 0.244 4.768 4.527 -0.005 0.000 0.337 391 F C 1.806 177.625 175.800 0.032 0.000 1.112 391 F CA -0.361 57.629 58.000 -0.016 0.000 1.192 391 F CB 1.039 40.049 39.000 0.017 0.000 1.185 391 F HN 0.104 nan 8.300 nan 0.000 0.552 392 K N 1.725 122.086 120.400 -0.065 0.000 2.968 392 K HA 0.060 4.377 4.320 -0.006 0.000 0.249 392 K C 1.561 178.280 176.600 0.198 0.000 1.062 392 K CA 0.004 56.202 56.287 -0.149 0.000 1.215 392 K CB -0.410 31.826 32.500 -0.439 0.000 1.097 392 K HN 0.951 nan 8.250 nan 0.000 0.462 393 G N 1.901 110.925 108.800 0.373 0.000 2.564 393 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.217 393 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.217 393 G C 0.837 175.831 174.900 0.157 0.000 1.120 393 G CA 0.890 46.199 45.100 0.349 0.000 0.752 393 G HN 0.524 nan 8.290 nan 0.000 0.558 394 D N -0.517 119.973 120.400 0.150 0.000 2.462 394 D HA 0.126 4.763 4.640 -0.006 0.000 0.221 394 D C 0.249 176.591 176.300 0.070 0.000 1.173 394 D CA -0.192 53.858 54.000 0.083 0.000 0.831 394 D CB 0.208 41.055 40.800 0.077 0.000 1.001 394 D HN 0.062 nan 8.370 nan 0.000 0.499 395 S N -0.238 115.517 115.700 0.091 0.000 2.608 395 S HA 0.270 4.736 4.470 -0.006 0.000 0.291 395 S C 1.603 176.239 174.600 0.060 0.000 1.146 395 S CA -0.756 57.482 58.200 0.063 0.000 1.043 395 S CB 2.394 65.621 63.200 0.045 0.000 1.037 395 S HN -0.052 nan 8.310 nan 0.000 0.520 396 V N 1.573 121.509 119.914 0.037 0.000 2.332 396 V HA -0.120 3.997 4.120 -0.006 0.000 0.248 396 V C 0.673 176.816 176.094 0.082 0.000 1.055 396 V CA 1.625 63.949 62.300 0.040 0.000 1.038 396 V CB -0.506 31.338 31.823 0.035 0.000 0.651 396 V HN 0.664 nan 8.190 nan 0.000 0.450 397 I N -0.441 120.177 120.570 0.080 0.000 2.330 397 I HA 0.270 4.436 4.170 -0.006 0.000 0.289 397 I C -0.185 176.004 176.117 0.119 0.000 1.001 397 I CA -0.752 60.605 61.300 0.095 0.000 1.193 397 I CB 0.910 38.945 38.000 0.059 0.000 1.345 397 I HN 0.117 nan 8.210 nan 0.000 0.461 398 Y N 5.921 126.222 120.300 0.002 0.000 2.550 398 Y HA 0.450 4.997 4.550 -0.004 0.000 0.343 398 Y C 0.745 176.625 175.900 -0.035 0.000 1.245 398 Y CA 0.520 58.613 58.100 -0.011 0.000 1.462 398 Y CB 0.657 39.121 38.460 0.007 0.000 1.340 398 Y HN 0.692 nan 8.280 nan 0.000 0.604 399 G N 1.464 109.884 108.800 -0.633 0.000 2.356 399 G HA2 0.401 4.357 3.960 -0.006 0.000 0.281 399 G HA3 0.401 4.357 3.960 -0.006 0.000 0.281 399 G C -2.080 172.542 174.900 -0.465 0.000 1.246 399 G CA -0.200 44.594 45.100 -0.510 0.000 0.889 399 G HN 1.194 nan 8.290 nan 0.000 0.486 400 V N -0.382 119.333 119.914 -0.331 0.000 2.668 400 V HA 0.578 4.694 4.120 -0.006 0.000 0.304 400 V C 0.972 176.892 176.094 -0.289 0.000 1.071 400 V CA -0.407 61.709 62.300 -0.307 0.000 0.894 400 V CB 1.326 32.953 31.823 -0.326 0.000 1.008 400 V HN 0.875 nan 8.190 nan 0.000 0.425 401 H N 4.437 123.418 119.070 -0.149 0.000 2.319 401 H HA -0.012 4.539 4.556 -0.009 0.000 0.299 401 H C 0.618 175.875 175.328 -0.118 0.000 1.092 401 H CA 2.036 58.017 56.048 -0.112 0.000 1.302 401 H CB 0.389 30.099 29.762 -0.086 0.000 1.373 401 H HN 0.894 nan 8.280 nan 0.000 0.497 402 E N -0.115 120.072 120.200 -0.021 0.000 2.354 402 E HA 0.365 4.712 4.350 -0.006 0.000 0.283 402 E C -1.706 174.834 176.600 -0.099 0.000 0.938 402 E CA -0.768 55.599 56.400 -0.055 0.000 0.777 402 E CB 1.794 31.476 29.700 -0.031 0.000 1.222 402 E HN -0.016 nan 8.360 nan 0.000 0.423 403 L N 3.246 124.421 121.223 -0.080 0.000 2.417 403 L HA 0.464 4.801 4.340 -0.006 0.000 0.259 403 L C -2.867 173.988 176.870 -0.024 0.000 1.023 403 L CA -1.620 53.177 54.840 -0.072 0.000 0.901 403 L CB 1.448 43.467 42.059 -0.066 0.000 1.227 403 L HN 0.389 nan 8.230 nan 0.000 0.454 404 P HA 0.294 nan 4.420 nan 0.000 0.271 404 P C -1.069 176.244 177.300 0.022 0.000 1.216 404 P CA 0.047 63.143 63.100 -0.007 0.000 0.771 404 P CB 1.091 32.779 31.700 -0.020 0.000 0.864 405 V N 0.014 119.951 119.914 0.038 0.000 3.202 405 V HA 0.970 5.086 4.120 -0.006 0.000 0.306 405 V C -0.566 175.538 176.094 0.016 0.000 1.283 405 V CA -0.721 61.631 62.300 0.086 0.000 1.065 405 V CB 2.010 33.943 31.823 0.184 0.000 1.079 405 V HN 0.669 nan 8.190 nan 0.000 0.448 406 T N -2.309 112.278 114.554 0.055 0.000 2.693 406 T HA 0.841 5.188 4.350 -0.006 0.000 0.304 406 T C -1.380 173.404 174.700 0.140 0.000 1.471 406 T CA -0.144 61.821 62.100 -0.226 0.000 0.993 406 T CB 1.690 70.400 68.868 -0.263 0.000 1.554 406 T HN 2.167 nan 8.240 nan 0.000 0.496 407 W N -1.225 120.107 121.300 0.053 0.000 2.988 407 W HA 0.699 5.354 4.660 -0.008 0.000 0.355 407 W C -1.080 175.512 176.519 0.121 0.000 1.233 407 W CA -1.266 56.123 57.345 0.073 0.000 1.176 407 W CB 0.515 29.997 29.460 0.038 0.000 1.477 407 W HN 1.101 nan 8.180 nan 0.000 0.582 408 H N 0.692 119.910 119.070 0.247 0.000 2.652 408 H HA 0.238 4.790 4.556 -0.006 0.000 0.298 408 H C -0.702 174.727 175.328 0.168 0.000 1.076 408 H CA -0.551 55.580 56.048 0.139 0.000 1.360 408 H CB 0.614 30.447 29.762 0.117 0.000 1.421 408 H HN 0.690 nan 8.280 nan 0.000 0.464 409 H N 6.718 125.970 119.070 0.304 0.000 2.800 409 H HA 0.114 4.666 4.556 -0.005 0.000 0.291 409 H C -0.168 175.262 175.328 0.169 0.000 1.076 409 H CA -0.570 55.540 56.048 0.102 0.000 1.452 409 H CB 0.341 30.138 29.762 0.057 0.000 1.461 409 H HN 0.817 nan 8.280 nan 0.000 0.488 410 H N 2.985 122.156 119.070 0.168 0.000 2.850 410 H HA 0.479 5.032 4.556 -0.005 0.000 0.297 410 H C -0.745 174.459 175.328 -0.207 0.000 1.508 410 H CA -1.179 54.828 56.048 -0.068 0.000 1.513 410 H CB 1.838 31.393 29.762 -0.346 0.000 1.803 410 H HN 0.534 nan 8.280 nan 0.000 0.830 411 H N -1.185 117.855 119.070 -0.050 0.000 3.017 411 H HA 0.277 4.829 4.556 -0.005 0.000 0.346 411 H C -0.641 174.425 175.328 -0.436 0.000 1.286 411 H CA -0.610 55.314 56.048 -0.208 0.000 1.120 411 H CB 1.984 31.713 29.762 -0.054 0.000 1.860 411 H HN 0.679 nan 8.280 nan 0.000 0.542 412 H N 0.000 119.143 119.070 0.122 0.000 2.539 412 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 412 H CA 0.000 56.054 56.048 0.011 0.000 1.023 412 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 412 H HN 0.000 nan 8.280 nan 0.000 0.496