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 2a48_1_A DATA FIRST_RESID 8 DATA SEQUENCE IGDDMKMTYH MDGCVNGHYF TVKGEGNGKP YEGTQTSTFK VTMANGGPLA DATA SEQUENCE FSFDILSTVF XXXNRCFTAY PTSMPDYFKQ AFXXGMSYER TFTYEDGGVA DATA SEQUENCE TASWEISLKG NCFEHKSTFH GVNFPADGPV MAKKTTGWDP SFQKMTVCDG DATA SEQUENCE ILKGDVTAFL MLQGGGNYRC QFHTSYKTKK PVTMPPNHVV EHRIARTDLD DATA SEQUENCE KGGNSVQLTE HAVAHIT 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.241 176.117 0.207 0.000 1.063 8 I CA 0.000 61.362 61.300 0.104 0.000 1.566 8 I CB 0.000 38.048 38.000 0.080 0.000 1.214 9 G N 2.878 111.755 108.800 0.129 0.000 2.477 9 G HA2 0.423 4.383 3.960 -0.001 0.000 0.304 9 G HA3 0.423 4.383 3.960 -0.001 0.000 0.304 9 G C 0.345 175.396 174.900 0.252 0.000 1.175 9 G CA -0.188 45.009 45.100 0.160 0.000 0.907 9 G HN 0.606 nan 8.290 nan 0.000 0.509 10 D N -0.372 120.163 120.400 0.226 0.000 2.182 10 D HA -0.034 4.605 4.640 -0.001 0.000 0.201 10 D C 0.268 176.701 176.300 0.221 0.000 0.986 10 D CA 1.262 55.416 54.000 0.256 0.000 0.847 10 D CB 0.268 41.154 40.800 0.145 0.000 0.942 10 D HN 0.364 nan 8.370 nan 0.000 0.467 11 D N 0.037 120.538 120.400 0.168 0.000 2.629 11 D HA 0.237 4.877 4.640 -0.001 0.000 0.250 11 D C 0.031 176.421 176.300 0.151 0.000 1.126 11 D CA -0.394 53.704 54.000 0.163 0.000 0.852 11 D CB 2.010 42.878 40.800 0.114 0.000 1.335 11 D HN -0.157 nan 8.370 nan 0.000 0.518 12 M N 1.193 120.929 119.600 0.227 0.000 2.591 12 M HA 0.397 4.876 4.480 -0.001 0.000 0.306 12 M C -0.325 176.106 176.300 0.218 0.000 1.190 12 M CA -0.727 54.699 55.300 0.209 0.000 0.889 12 M CB 2.457 35.255 32.600 0.331 0.000 1.728 12 M HN 0.057 nan 8.290 nan 0.000 0.458 13 K N 1.222 121.697 120.400 0.124 0.000 2.156 13 K HA 0.819 5.138 4.320 -0.001 0.000 0.250 13 K C -1.212 175.471 176.600 0.139 0.000 0.955 13 K CA -0.333 56.011 56.287 0.096 0.000 0.855 13 K CB 1.769 34.287 32.500 0.030 0.000 1.101 13 K HN 0.512 nan 8.250 nan 0.000 0.434 14 M N 0.304 119.953 119.600 0.082 0.000 2.550 14 M HA 0.407 4.887 4.480 -0.001 0.000 0.292 14 M C -0.805 175.416 176.300 -0.131 0.000 1.221 14 M CA -0.553 54.748 55.300 0.001 0.000 0.873 14 M CB 2.454 35.033 32.600 -0.034 0.000 1.727 14 M HN 0.449 nan 8.290 nan 0.000 0.459 15 T N 1.003 115.388 114.554 -0.282 0.000 2.933 15 T HA 0.817 5.167 4.350 -0.001 0.000 0.305 15 T C -2.081 172.415 174.700 -0.340 0.000 1.092 15 T CA -0.465 61.524 62.100 -0.186 0.000 1.008 15 T CB 0.768 69.624 68.868 -0.021 0.000 1.102 15 T HN 0.474 nan 8.240 nan 0.000 0.469 16 Y N 1.879 122.252 120.300 0.122 0.000 2.524 16 Y HA 0.640 5.190 4.550 -0.001 0.000 0.347 16 Y C -0.278 175.787 175.900 0.275 0.000 1.005 16 Y CA -1.027 57.205 58.100 0.220 0.000 1.025 16 Y CB 1.911 40.457 38.460 0.143 0.000 1.275 16 Y HN 0.794 nan 8.280 nan 0.000 0.460 17 H N 2.862 122.200 119.070 0.446 0.000 2.934 17 H HA 0.613 5.169 4.556 -0.001 0.000 0.340 17 H C -1.582 173.986 175.328 0.399 0.000 1.008 17 H CA -0.748 55.510 56.048 0.349 0.000 1.317 17 H CB 1.295 31.205 29.762 0.248 0.000 1.670 17 H HN 0.785 nan 8.280 nan 0.000 0.516 18 M N 4.210 123.583 119.600 -0.378 0.000 2.464 18 M HA 0.408 4.888 4.480 -0.001 0.000 0.308 18 M C -1.659 174.465 176.300 -0.294 0.000 1.127 18 M CA -0.658 54.574 55.300 -0.112 0.000 0.913 18 M CB 1.754 34.455 32.600 0.169 0.000 1.689 18 M HN 0.586 nan 8.290 nan 0.000 0.445 19 D N 3.496 123.865 120.400 -0.052 0.000 2.381 19 D HA 0.604 5.243 4.640 -0.001 0.000 0.235 19 D C -0.589 175.638 176.300 -0.121 0.000 1.068 19 D CA 0.142 54.151 54.000 0.015 0.000 0.832 19 D CB 1.993 42.932 40.800 0.232 0.000 1.101 19 D HN 0.858 nan 8.370 nan 0.000 0.515 20 G N 0.096 108.535 108.800 -0.601 0.000 2.658 20 G HA2 0.570 4.529 3.960 -0.001 0.000 0.292 20 G HA3 0.570 4.529 3.960 -0.001 0.000 0.292 20 G C -1.352 173.106 174.900 -0.738 0.000 1.320 20 G CA -0.496 44.079 45.100 -0.875 0.000 0.933 20 G HN 0.537 nan 8.290 nan 0.000 0.476 21 C N 0.407 119.626 119.300 -0.135 0.000 2.752 21 C HA 0.704 5.164 4.460 -0.001 0.000 0.360 21 C C -1.149 173.959 174.990 0.196 0.000 1.081 21 C CA -0.287 58.834 59.018 0.171 0.000 1.272 21 C CB 0.452 28.364 27.740 0.285 0.000 1.754 21 C HN 0.654 nan 8.230 nan 0.000 0.483 22 V N 6.435 126.487 119.914 0.230 0.000 2.569 22 V HA 0.494 4.614 4.120 -0.001 0.000 0.301 22 V C -0.089 176.111 176.094 0.176 0.000 1.044 22 V CA -0.506 61.804 62.300 0.016 0.000 0.874 22 V CB 1.718 33.231 31.823 -0.517 0.000 1.002 22 V HN 0.951 nan 8.190 nan 0.000 0.424 23 N N 3.712 122.494 118.700 0.136 0.000 2.716 23 N HA -0.210 4.529 4.740 -0.001 0.000 0.250 23 N C 1.192 176.799 175.510 0.162 0.000 1.033 23 N CA 1.949 55.114 53.050 0.193 0.000 0.727 23 N CB -1.000 37.643 38.487 0.259 0.000 0.950 23 N HN 1.610 nan 8.380 nan 0.000 0.541 24 G N -2.062 106.797 108.800 0.099 0.000 2.179 24 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 24 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 24 G C -0.234 174.678 174.900 0.020 0.000 0.977 24 G CA 0.544 45.663 45.100 0.032 0.000 0.641 24 G HN 0.719 nan 8.290 nan 0.000 0.533 25 H N -0.546 118.631 119.070 0.179 0.000 2.652 25 H HA 0.525 5.080 4.556 -0.001 0.000 0.298 25 H C 0.055 175.602 175.328 0.366 0.000 1.076 25 H CA -0.597 55.606 56.048 0.258 0.000 1.360 25 H CB 0.569 30.501 29.762 0.284 0.000 1.421 25 H HN 0.313 nan 8.280 nan 0.000 0.464 26 Y N 5.364 125.841 120.300 0.295 0.000 2.346 26 Y HA 0.352 4.901 4.550 -0.001 0.000 0.330 26 Y C -0.767 175.332 175.900 0.332 0.000 1.178 26 Y CA -1.182 57.038 58.100 0.200 0.000 1.331 26 Y CB 0.087 38.613 38.460 0.110 0.000 1.253 26 Y HN 0.582 nan 8.280 nan 0.000 0.529 27 F N 1.510 120.973 119.950 -0.812 0.000 2.773 27 F HA 0.699 5.226 4.527 -0.001 0.000 0.314 27 F C -1.394 174.037 175.800 -0.614 0.000 1.160 27 F CA -0.647 57.014 58.000 -0.566 0.000 0.920 27 F CB 0.991 39.931 39.000 -0.100 0.000 1.323 27 F HN 0.552 nan 8.300 nan 0.000 0.457 28 T N -0.645 113.863 114.554 -0.076 0.000 2.883 28 T HA 0.865 5.214 4.350 -0.001 0.000 0.296 28 T C -1.660 173.138 174.700 0.165 0.000 1.117 28 T CA -0.849 61.222 62.100 -0.047 0.000 1.006 28 T CB 1.674 70.546 68.868 0.007 0.000 1.191 28 T HN 1.036 nan 8.240 nan 0.000 0.508 29 V N 1.390 121.347 119.914 0.071 0.000 2.841 29 V HA 0.690 4.810 4.120 -0.001 0.000 0.310 29 V C -0.905 175.250 176.094 0.103 0.000 1.090 29 V CA -1.014 61.380 62.300 0.157 0.000 0.930 29 V CB 2.161 34.193 31.823 0.348 0.000 1.014 29 V HN 0.935 nan 8.190 nan 0.000 0.425 30 K N 1.992 122.472 120.400 0.132 0.000 2.371 30 K HA 0.876 5.195 4.320 -0.001 0.000 0.251 30 K C -0.186 176.448 176.600 0.057 0.000 0.934 30 K CA -0.509 55.868 56.287 0.151 0.000 0.798 30 K CB 2.843 35.433 32.500 0.149 0.000 1.204 30 K HN 1.040 nan 8.250 nan 0.000 0.427 31 G N 0.145 108.969 108.800 0.039 0.000 2.646 31 G HA2 0.493 4.452 3.960 -0.001 0.000 0.291 31 G HA3 0.493 4.452 3.960 -0.001 0.000 0.291 31 G C -1.619 173.249 174.900 -0.054 0.000 1.445 31 G CA -0.325 44.589 45.100 -0.310 0.000 0.814 31 G HN 0.234 nan 8.290 nan 0.000 0.495 32 E N -1.847 118.203 120.200 -0.249 0.000 2.366 32 E HA 0.839 5.188 4.350 -0.001 0.000 0.278 32 E C -0.016 176.495 176.600 -0.149 0.000 0.923 32 E CA -0.242 56.099 56.400 -0.098 0.000 0.761 32 E CB 2.184 31.822 29.700 -0.104 0.000 1.231 32 E HN 1.755 nan 8.360 nan 0.000 0.443 33 G N 1.004 109.784 108.800 -0.033 0.000 2.600 33 G HA2 0.539 4.499 3.960 -0.001 0.000 0.293 33 G HA3 0.539 4.499 3.960 -0.001 0.000 0.293 33 G C -1.522 173.369 174.900 -0.015 0.000 1.408 33 G CA -0.775 44.295 45.100 -0.050 0.000 0.782 33 G HN 0.412 nan 8.290 nan 0.000 0.482 34 N N -0.800 117.880 118.700 -0.033 0.000 2.235 34 N HA 0.713 5.453 4.740 -0.001 0.000 0.293 34 N C -0.539 174.953 175.510 -0.029 0.000 1.083 34 N CA -0.347 52.708 53.050 0.010 0.000 0.801 34 N CB 2.597 41.095 38.487 0.017 0.000 1.559 34 N HN 1.015 nan 8.380 nan 0.000 0.472 35 G N 0.168 109.015 108.800 0.079 0.000 2.684 35 G HA2 0.492 4.451 3.960 -0.001 0.000 0.290 35 G HA3 0.492 4.451 3.960 -0.001 0.000 0.290 35 G C -1.445 173.727 174.900 0.453 0.000 1.425 35 G CA -0.622 44.532 45.100 0.089 0.000 0.822 35 G HN 0.303 nan 8.290 nan 0.000 0.482 36 K N 1.877 122.549 120.400 0.452 0.000 2.530 36 K HA 0.263 4.582 4.320 -0.001 0.000 0.230 36 K C -1.976 174.844 176.600 0.366 0.000 1.002 36 K CA -1.671 54.837 56.287 0.368 0.000 1.014 36 K CB 2.826 35.473 32.500 0.245 0.000 1.286 36 K HN 0.103 nan 8.250 nan 0.000 0.480 37 P HA -0.213 nan 4.420 nan 0.000 0.216 37 P C 0.719 177.870 177.300 -0.247 0.000 1.157 37 P CA 1.513 64.439 63.100 -0.290 0.000 0.880 37 P CB 0.029 31.373 31.700 -0.594 0.000 0.791 38 Y N -0.148 120.207 120.300 0.091 0.000 2.293 38 Y HA -0.085 4.465 4.550 -0.001 0.000 0.291 38 Y C 2.288 178.252 175.900 0.106 0.000 1.137 38 Y CA 1.077 59.233 58.100 0.093 0.000 1.202 38 Y CB -0.884 37.622 38.460 0.076 0.000 0.990 38 Y HN 0.084 nan 8.280 nan 0.000 0.537 39 E N -0.867 119.472 120.200 0.232 0.000 2.442 39 E HA 0.102 4.452 4.350 -0.001 0.000 0.195 39 E C 1.471 178.171 176.600 0.166 0.000 1.030 39 E CA 0.444 56.958 56.400 0.190 0.000 0.869 39 E CB 0.055 29.867 29.700 0.187 0.000 0.857 39 E HN 0.474 nan 8.360 nan 0.000 0.505 40 G N 2.361 111.262 108.800 0.168 0.000 2.198 40 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.257 40 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.257 40 G C 0.260 175.259 174.900 0.165 0.000 1.042 40 G CA 0.679 45.872 45.100 0.154 0.000 0.791 40 G HN 0.336 nan 8.290 nan 0.000 0.502 41 T N -2.711 111.954 114.554 0.185 0.000 2.908 41 T HA 0.818 5.167 4.350 -0.001 0.000 0.290 41 T C -0.641 174.023 174.700 -0.061 0.000 1.034 41 T CA 0.126 62.232 62.100 0.010 0.000 1.010 41 T CB 2.534 71.439 68.868 0.062 0.000 1.068 41 T HN 1.386 nan 8.240 nan 0.000 0.481 42 Q N -0.045 119.607 119.800 -0.247 0.000 2.545 42 Q HA 0.615 4.955 4.340 -0.001 0.000 0.273 42 Q C -1.798 174.065 176.000 -0.229 0.000 0.975 42 Q CA -1.068 54.542 55.803 -0.323 0.000 0.876 42 Q CB 1.526 29.844 28.738 -0.701 0.000 1.472 42 Q HN 0.605 nan 8.270 nan 0.000 0.389 43 T N 1.296 115.751 114.554 -0.166 0.000 2.921 43 T HA 0.723 5.073 4.350 -0.001 0.000 0.297 43 T C -1.065 173.570 174.700 -0.108 0.000 1.013 43 T CA -0.533 61.504 62.100 -0.105 0.000 0.990 43 T CB 1.806 70.631 68.868 -0.071 0.000 1.023 43 T HN 0.564 nan 8.240 nan 0.000 0.447 44 S N 1.201 116.835 115.700 -0.110 0.000 2.588 44 S HA 0.763 5.232 4.470 -0.001 0.000 0.275 44 S C -0.788 173.563 174.600 -0.415 0.000 1.130 44 S CA -0.826 57.200 58.200 -0.290 0.000 0.855 44 S CB 2.122 65.076 63.200 -0.411 0.000 1.116 44 S HN 0.665 nan 8.310 nan 0.000 0.472 45 T N 2.433 116.586 114.554 -0.668 0.000 2.792 45 T HA 0.702 5.052 4.350 -0.001 0.000 0.280 45 T C -1.212 172.929 174.700 -0.932 0.000 0.990 45 T CA -0.250 61.515 62.100 -0.557 0.000 0.960 45 T CB 0.201 68.886 68.868 -0.305 0.000 0.939 45 T HN 0.349 nan 8.240 nan 0.000 0.439 46 F N 1.621 121.367 119.950 -0.339 0.000 2.579 46 F HA 0.785 5.312 4.527 -0.001 0.000 0.324 46 F C 0.169 175.788 175.800 -0.303 0.000 1.058 46 F CA -1.316 56.463 58.000 -0.367 0.000 0.944 46 F CB 1.672 40.375 39.000 -0.495 0.000 1.245 46 F HN 0.226 nan 8.300 nan 0.000 0.477 47 K N 1.337 121.726 120.400 -0.018 0.000 2.613 47 K HA 0.613 4.932 4.320 -0.001 0.000 0.248 47 K C -1.980 174.622 176.600 0.003 0.000 0.959 47 K CA -0.359 55.898 56.287 -0.050 0.000 0.855 47 K CB 1.319 33.790 32.500 -0.048 0.000 1.143 47 K HN 0.440 nan 8.250 nan 0.000 0.437 48 V N 3.612 123.506 119.914 -0.035 0.000 2.509 48 V HA 0.472 4.592 4.120 -0.001 0.000 0.284 48 V C -0.236 175.848 176.094 -0.016 0.000 1.047 48 V CA -0.443 61.855 62.300 -0.003 0.000 0.952 48 V CB 1.641 33.405 31.823 -0.098 0.000 0.988 48 V HN 0.840 nan 8.190 nan 0.000 0.469 49 T N 6.297 120.878 114.554 0.044 0.000 2.864 49 T HA 0.411 4.761 4.350 -0.001 0.000 0.310 49 T C -0.110 174.623 174.700 0.056 0.000 1.040 49 T CA -0.532 61.589 62.100 0.035 0.000 0.977 49 T CB 0.712 69.613 68.868 0.056 0.000 0.976 49 T HN 0.378 nan 8.240 nan 0.000 0.459 50 M N 2.529 122.146 119.600 0.029 0.000 2.238 50 M HA 0.268 4.748 4.480 -0.001 0.000 0.350 50 M C 1.659 178.018 176.300 0.098 0.000 1.321 50 M CA -0.562 54.783 55.300 0.076 0.000 1.097 50 M CB 0.100 32.722 32.600 0.037 0.000 1.713 50 M HN 0.760 nan 8.290 nan 0.000 0.455 51 A N 3.737 126.635 122.820 0.129 0.000 1.917 51 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 51 A C 1.297 178.977 177.584 0.160 0.000 1.182 51 A CA 2.209 54.359 52.037 0.189 0.000 0.633 51 A CB -1.405 17.822 19.000 0.378 0.000 0.819 51 A HN 0.927 nan 8.150 nan 0.000 0.448 52 N N 0.717 119.508 118.700 0.153 0.000 3.034 52 N HA 0.461 5.200 4.740 -0.001 0.000 0.265 52 N C 0.663 176.222 175.510 0.083 0.000 1.166 52 N CA 0.336 53.455 53.050 0.115 0.000 1.081 52 N CB -0.739 37.818 38.487 0.118 0.000 1.378 52 N HN 1.123 nan 8.380 nan 0.000 0.520 53 G N 0.238 109.078 108.800 0.067 0.000 2.927 53 G HA2 0.467 4.427 3.960 -0.001 0.000 0.302 53 G HA3 0.467 4.427 3.960 -0.001 0.000 0.302 53 G C 0.824 175.737 174.900 0.022 0.000 0.283 53 G CA 0.773 45.896 45.100 0.039 0.000 1.200 53 G HN 1.677 nan 8.290 nan 0.000 0.197 54 G N 3.334 112.132 108.800 -0.003 0.000 2.337 54 G HA2 0.506 4.465 3.960 -0.001 0.000 0.298 54 G HA3 0.506 4.465 3.960 -0.001 0.000 0.298 54 G C -3.261 171.598 174.900 -0.068 0.000 1.335 54 G CA -0.488 44.597 45.100 -0.025 0.000 0.875 54 G HN 0.631 nan 8.290 nan 0.000 0.579 55 P HA 0.373 nan 4.420 nan 0.000 0.271 55 P C 0.275 177.445 177.300 -0.216 0.000 1.218 55 P CA -0.590 62.425 63.100 -0.142 0.000 0.780 55 P CB 0.632 32.254 31.700 -0.129 0.000 0.901 56 L N 2.406 123.448 121.223 -0.301 0.000 2.678 56 L HA -0.052 4.288 4.340 -0.001 0.000 0.285 56 L C 1.186 177.742 176.870 -0.523 0.000 1.233 56 L CA 0.559 55.092 54.840 -0.511 0.000 0.920 56 L CB -0.720 41.016 42.059 -0.540 0.000 1.176 56 L HN 0.559 nan 8.230 nan 0.000 0.495 57 A N 5.872 128.316 122.820 -0.628 0.000 2.238 57 A HA 0.285 4.605 4.320 -0.001 0.000 0.208 57 A C 0.174 177.552 177.584 -0.343 0.000 1.177 57 A CA 0.749 52.534 52.037 -0.420 0.000 0.804 57 A CB -0.737 18.030 19.000 -0.388 0.000 0.823 57 A HN 0.782 nan 8.150 nan 0.000 0.482 58 F N -4.269 115.457 119.950 -0.374 0.000 2.779 58 F HA 0.594 5.121 4.527 -0.001 0.000 0.316 58 F C -0.114 175.489 175.800 -0.329 0.000 1.164 58 F CA -1.056 56.722 58.000 -0.369 0.000 0.924 58 F CB 0.602 39.325 39.000 -0.462 0.000 1.348 58 F HN -0.230 nan 8.300 nan 0.000 0.467 59 S N 0.988 116.642 115.700 -0.077 0.000 2.515 59 S HA 0.063 4.532 4.470 -0.001 0.000 0.285 59 S C 0.629 175.196 174.600 -0.054 0.000 1.265 59 S CA -0.359 57.774 58.200 -0.111 0.000 1.079 59 S CB -0.289 62.834 63.200 -0.128 0.000 0.877 59 S HN 0.675 nan 8.310 nan 0.000 0.493 60 F N 4.415 124.208 119.950 -0.261 0.000 2.333 60 F HA -0.050 4.476 4.527 -0.001 0.000 0.300 60 F C 1.685 177.392 175.800 -0.156 0.000 1.083 60 F CA 1.516 59.367 58.000 -0.247 0.000 1.395 60 F CB -0.089 38.750 39.000 -0.268 0.000 1.056 60 F HN 0.654 nan 8.300 nan 0.000 0.529 61 D N 0.953 121.325 120.400 -0.047 0.000 2.228 61 D HA -0.228 4.412 4.640 -0.001 0.000 0.203 61 D C 2.318 178.655 176.300 0.061 0.000 0.988 61 D CA 1.818 55.792 54.000 -0.043 0.000 0.864 61 D CB -0.526 40.098 40.800 -0.294 0.000 0.928 61 D HN 0.590 nan 8.370 nan 0.000 0.469 62 I N -2.322 118.170 120.570 -0.131 0.000 2.676 62 I HA -0.118 4.051 4.170 -0.001 0.000 0.259 62 I C 1.828 177.626 176.117 -0.532 0.000 1.194 62 I CA 0.913 62.108 61.300 -0.177 0.000 1.473 62 I CB -0.204 37.619 38.000 -0.294 0.000 1.096 62 I HN -0.092 nan 8.210 nan 0.000 0.443 63 L N 1.002 121.778 121.223 -0.745 0.000 2.408 63 L HA 0.056 4.396 4.340 -0.001 0.000 0.215 63 L C 2.890 179.238 176.870 -0.870 0.000 1.081 63 L CA 0.841 55.041 54.840 -1.066 0.000 0.840 63 L CB -0.577 40.693 42.059 -1.316 0.000 1.002 63 L HN 0.358 nan 8.230 nan 0.000 0.468 64 S N 0.375 115.735 115.700 -0.567 0.000 2.381 64 S HA -0.297 4.173 4.470 -0.001 0.000 0.230 64 S C 2.060 176.551 174.600 -0.181 0.000 1.052 64 S CA 2.213 60.282 58.200 -0.217 0.000 1.068 64 S CB -1.343 61.924 63.200 0.112 0.000 0.918 64 S HN 0.585 nan 8.310 nan 0.000 0.448 65 T N -0.728 113.732 114.554 -0.156 0.000 3.007 65 T HA 0.105 4.455 4.350 -0.001 0.000 0.270 65 T C 1.650 176.170 174.700 -0.300 0.000 1.107 65 T CA 0.893 62.884 62.100 -0.181 0.000 1.118 65 T CB -0.654 68.081 68.868 -0.222 0.000 0.889 65 T HN 0.276 nan 8.240 nan 0.000 0.506 66 V N 0.096 119.679 119.914 -0.551 0.000 2.346 66 V HA 0.174 4.294 4.120 -0.001 0.000 0.244 66 V C 1.440 176.941 176.094 -0.988 0.000 1.037 66 V CA 0.669 62.334 62.300 -1.059 0.000 1.029 66 V CB -0.681 30.528 31.823 -1.023 0.000 0.663 66 V HN 0.454 nan 8.190 nan 0.000 0.454 72 R N 1.121 121.610 120.500 -0.020 0.000 2.357 72 R HA 0.045 4.385 4.340 -0.001 0.000 0.202 72 R C 1.029 177.145 176.300 -0.307 0.000 1.047 72 R CA 0.339 56.148 56.100 -0.486 0.000 1.034 72 R CB -0.706 28.566 30.300 -1.714 0.000 0.875 72 R HN 0.554 nan 8.270 nan 0.000 0.473 73 C N -0.160 119.028 119.300 -0.188 0.000 2.448 73 C HA 0.010 4.469 4.460 -0.001 0.000 0.280 73 C C 1.138 175.877 174.990 -0.418 0.000 1.398 73 C CA 0.092 58.944 59.018 -0.277 0.000 1.774 73 C CB -0.900 26.580 27.740 -0.433 0.000 1.888 73 C HN 0.235 nan 8.230 nan 0.000 0.519 74 F N 1.624 121.529 119.950 -0.075 0.000 2.640 74 F HA 0.231 4.758 4.527 -0.001 0.000 0.354 74 F C 0.624 176.404 175.800 -0.034 0.000 1.213 74 F CA 0.382 58.362 58.000 -0.034 0.000 1.314 74 F CB -0.226 38.769 39.000 -0.008 0.000 1.679 74 F HN 0.034 nan 8.300 nan 0.000 0.622 75 T N 0.677 115.264 114.554 0.056 0.000 2.971 75 T HA 0.567 4.917 4.350 -0.001 0.000 0.304 75 T C -0.414 174.309 174.700 0.039 0.000 1.038 75 T CA -0.807 61.304 62.100 0.018 0.000 1.007 75 T CB 1.711 70.584 68.868 0.008 0.000 1.055 75 T HN 0.255 nan 8.240 nan 0.000 0.451 76 A N 3.153 125.947 122.820 -0.043 0.000 2.350 76 A HA 0.611 4.930 4.320 -0.001 0.000 0.293 76 A C -1.015 176.512 177.584 -0.094 0.000 1.231 76 A CA -0.062 51.978 52.037 0.005 0.000 0.883 76 A CB -0.415 18.590 19.000 0.008 0.000 1.133 76 A HN 0.794 nan 8.150 nan 0.000 0.533 77 Y N 2.888 123.207 120.300 0.032 0.000 2.409 77 Y HA 0.451 5.000 4.550 -0.001 0.000 0.339 77 Y C -1.790 174.134 175.900 0.041 0.000 1.033 77 Y CA -2.051 56.059 58.100 0.017 0.000 1.094 77 Y CB 1.588 40.059 38.460 0.019 0.000 1.210 77 Y HN 0.535 nan 8.280 nan 0.000 0.456 78 P HA -0.010 nan 4.420 nan 0.000 0.268 78 P C 0.297 177.679 177.300 0.138 0.000 1.204 78 P CA -0.075 63.105 63.100 0.133 0.000 0.768 78 P CB 0.431 32.193 31.700 0.103 0.000 0.842 79 T N -1.384 113.234 114.554 0.107 0.000 3.928 79 T HA 0.068 4.417 4.350 -0.001 0.000 0.247 79 T C 0.839 175.573 174.700 0.056 0.000 0.955 79 T CA 0.625 62.776 62.100 0.084 0.000 0.935 79 T CB -1.122 67.782 68.868 0.061 0.000 1.180 79 T HN 0.478 nan 8.240 nan 0.000 0.660 80 S N 0.156 115.890 115.700 0.056 0.000 3.102 80 S HA 0.233 4.703 4.470 -0.001 0.000 0.265 80 S C 0.465 175.078 174.600 0.021 0.000 1.072 80 S CA -0.458 57.762 58.200 0.034 0.000 0.946 80 S CB -0.433 62.787 63.200 0.034 0.000 0.901 80 S HN 0.608 nan 8.310 nan 0.000 0.437 81 M N 4.148 123.768 119.600 0.035 0.000 2.239 81 M HA 0.430 4.910 4.480 -0.001 0.000 0.348 81 M C -2.728 173.535 176.300 -0.060 0.000 1.239 81 M CA -1.322 53.982 55.300 0.007 0.000 1.114 81 M CB 0.343 32.975 32.600 0.054 0.000 1.641 81 M HN -0.051 nan 8.290 nan 0.000 0.453 82 P HA 0.050 nan 4.420 nan 0.000 0.267 82 P C -1.400 175.712 177.300 -0.314 0.000 1.209 82 P CA 0.220 63.233 63.100 -0.145 0.000 0.763 82 P CB 0.323 31.966 31.700 -0.095 0.000 0.816 83 D N 2.585 122.768 120.400 -0.363 0.000 2.467 83 D HA 0.019 4.658 4.640 -0.001 0.000 0.220 83 D C 0.708 176.772 176.300 -0.393 0.000 1.103 83 D CA -0.625 53.010 54.000 -0.608 0.000 0.886 83 D CB 0.058 40.578 40.800 -0.467 0.000 1.025 83 D HN 0.304 nan 8.370 nan 0.000 0.514 84 Y N 3.879 123.801 120.300 -0.631 0.000 2.256 84 Y HA -0.248 4.301 4.550 -0.001 0.000 0.288 84 Y C 0.995 176.487 175.900 -0.681 0.000 1.155 84 Y CA 1.782 59.473 58.100 -0.681 0.000 1.203 84 Y CB -0.098 37.825 38.460 -0.895 0.000 0.980 84 Y HN 0.348 nan 8.280 nan 0.000 0.530 85 F N -0.149 119.722 119.950 -0.132 0.000 2.118 85 F HA -0.047 4.480 4.527 -0.001 0.000 0.293 85 F C 2.305 178.011 175.800 -0.156 0.000 1.102 85 F CA 1.295 59.212 58.000 -0.137 0.000 1.247 85 F CB -0.693 38.282 39.000 -0.042 0.000 1.017 85 F HN -0.277 nan 8.300 nan 0.000 0.475 86 K N 0.450 120.851 120.400 0.001 0.000 2.103 86 K HA -0.231 4.089 4.320 -0.001 0.000 0.207 86 K C 1.967 178.536 176.600 -0.051 0.000 1.048 86 K CA 1.780 58.049 56.287 -0.030 0.000 0.930 86 K CB -0.430 32.044 32.500 -0.043 0.000 0.716 86 K HN 0.425 nan 8.250 nan 0.000 0.444 87 Q N 0.053 119.780 119.800 -0.122 0.000 2.170 87 Q HA -0.115 4.224 4.340 -0.001 0.000 0.203 87 Q C 2.153 178.069 176.000 -0.139 0.000 0.976 87 Q CA 1.223 56.948 55.803 -0.130 0.000 0.858 87 Q CB -0.164 28.466 28.738 -0.180 0.000 0.907 87 Q HN 0.347 nan 8.270 nan 0.000 0.433 88 A N 1.233 123.943 122.820 -0.183 0.000 1.898 88 A HA -0.041 4.279 4.320 -0.001 0.000 0.216 88 A C 1.458 179.013 177.584 -0.049 0.000 1.181 88 A CA 1.208 53.149 52.037 -0.161 0.000 0.620 88 A CB -1.200 17.672 19.000 -0.214 0.000 0.819 88 A HN 0.337 nan 8.150 nan 0.000 0.442 93 M N 0.450 120.108 119.600 0.096 0.000 2.484 93 M HA 0.538 5.017 4.480 -0.001 0.000 0.289 93 M C -1.145 175.210 176.300 0.092 0.000 1.206 93 M CA -0.590 54.757 55.300 0.077 0.000 0.892 93 M CB 2.546 35.232 32.600 0.143 0.000 1.712 93 M HN 0.519 nan 8.290 nan 0.000 0.462 94 S N 1.812 117.501 115.700 -0.019 0.000 2.475 94 S HA 0.688 5.158 4.470 -0.001 0.000 0.298 94 S C -1.489 172.963 174.600 -0.247 0.000 1.119 94 S CA -0.520 57.634 58.200 -0.077 0.000 1.085 94 S CB 0.955 64.101 63.200 -0.090 0.000 1.028 94 S HN 0.509 nan 8.310 nan 0.000 0.489 95 Y N 0.774 120.664 120.300 -0.683 0.000 2.485 95 Y HA 0.506 5.056 4.550 -0.001 0.000 0.345 95 Y C 0.283 175.579 175.900 -1.008 0.000 0.998 95 Y CA -0.838 56.611 58.100 -1.085 0.000 1.059 95 Y CB 1.806 38.955 38.460 -2.186 0.000 1.234 95 Y HN 0.576 nan 8.280 nan 0.000 0.461 96 E N 2.677 122.486 120.200 -0.651 0.000 2.274 96 E HA 0.385 4.735 4.350 -0.001 0.000 0.269 96 E C -1.348 175.049 176.600 -0.338 0.000 0.891 96 E CA -0.901 55.278 56.400 -0.368 0.000 0.784 96 E CB 2.613 32.169 29.700 -0.241 0.000 1.225 96 E HN 0.466 nan 8.360 nan 0.000 0.412 97 R N 1.823 122.237 120.500 -0.143 0.000 2.561 97 R HA 0.455 4.795 4.340 -0.001 0.000 0.297 97 R C -1.232 174.916 176.300 -0.254 0.000 0.969 97 R CA -0.313 55.636 56.100 -0.250 0.000 0.879 97 R CB 1.787 31.902 30.300 -0.308 0.000 1.178 97 R HN 0.349 nan 8.270 nan 0.000 0.445 98 T N 4.818 119.195 114.554 -0.296 0.000 2.771 98 T HA 0.438 4.787 4.350 -0.001 0.000 0.281 98 T C -1.111 173.423 174.700 -0.276 0.000 0.982 98 T CA -0.157 61.848 62.100 -0.158 0.000 0.978 98 T CB 0.320 69.170 68.868 -0.029 0.000 0.930 98 T HN 0.295 nan 8.240 nan 0.000 0.447 99 F N 2.145 122.066 119.950 -0.049 0.000 2.375 99 F HA 0.377 4.903 4.527 -0.001 0.000 0.361 99 F C 0.820 176.590 175.800 -0.050 0.000 1.117 99 F CA -0.871 57.083 58.000 -0.078 0.000 1.037 99 F CB 1.391 40.388 39.000 -0.005 0.000 1.192 99 F HN 0.328 nan 8.300 nan 0.000 0.452 100 T N 3.441 118.014 114.554 0.032 0.000 2.821 100 T HA 0.350 4.699 4.350 -0.001 0.000 0.307 100 T C -0.676 173.970 174.700 -0.089 0.000 1.034 100 T CA -0.533 61.572 62.100 0.010 0.000 0.953 100 T CB -0.145 68.716 68.868 -0.011 0.000 0.968 100 T HN 0.190 nan 8.240 nan 0.000 0.462 101 Y N 2.018 122.326 120.300 0.012 0.000 2.304 101 Y HA 0.174 4.724 4.550 -0.001 0.000 0.327 101 Y C 1.946 177.814 175.900 -0.054 0.000 1.209 101 Y CA -1.030 57.027 58.100 -0.072 0.000 1.299 101 Y CB 0.785 39.234 38.460 -0.019 0.000 1.249 101 Y HN 0.703 nan 8.280 nan 0.000 0.519 102 E N -0.030 120.211 120.200 0.068 0.000 2.333 102 E HA -0.204 4.145 4.350 -0.001 0.000 0.198 102 E C 0.100 176.812 176.600 0.185 0.000 1.007 102 E CA 1.476 57.939 56.400 0.106 0.000 0.845 102 E CB -0.167 29.587 29.700 0.090 0.000 0.766 102 E HN 0.750 nan 8.360 nan 0.000 0.507 103 D N -0.471 120.112 120.400 0.305 0.000 2.427 103 D HA 0.155 4.795 4.640 -0.001 0.000 0.224 103 D C 1.174 177.537 176.300 0.106 0.000 1.157 103 D CA 0.174 54.306 54.000 0.220 0.000 0.828 103 D CB 0.438 41.387 40.800 0.248 0.000 0.974 103 D HN 0.314 nan 8.370 nan 0.000 0.498 104 G N -0.816 108.021 108.800 0.061 0.000 2.195 104 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.246 104 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.246 104 G C 0.671 175.472 174.900 -0.164 0.000 0.984 104 G CA -0.139 44.944 45.100 -0.028 0.000 0.633 104 G HN 0.795 nan 8.290 nan 0.000 0.525 105 G N -0.600 108.034 108.800 -0.277 0.000 2.442 105 G HA2 0.613 4.573 3.960 -0.001 0.000 0.249 105 G HA3 0.613 4.573 3.960 -0.001 0.000 0.249 105 G C -0.407 174.135 174.900 -0.597 0.000 1.263 105 G CA 0.439 44.931 45.100 -1.014 0.000 0.846 105 G HN 1.099 nan 8.290 nan 0.000 0.555 106 V N 0.788 120.324 119.914 -0.631 0.000 2.760 106 V HA 0.779 4.898 4.120 -0.001 0.000 0.309 106 V C 0.025 176.129 176.094 0.016 0.000 1.077 106 V CA -0.663 61.571 62.300 -0.110 0.000 0.910 106 V CB 1.607 33.394 31.823 -0.061 0.000 1.008 106 V HN 1.234 nan 8.190 nan 0.000 0.424 107 A N 2.292 125.246 122.820 0.223 0.000 2.393 107 A HA 0.900 5.220 4.320 -0.001 0.000 0.306 107 A C -0.446 177.194 177.584 0.094 0.000 1.050 107 A CA -0.499 51.584 52.037 0.076 0.000 0.724 107 A CB 2.115 21.081 19.000 -0.057 0.000 1.248 107 A HN 0.860 nan 8.150 nan 0.000 0.424 108 T N 0.223 114.730 114.554 -0.079 0.000 2.885 108 T HA 0.800 5.149 4.350 -0.001 0.000 0.285 108 T C -0.564 174.105 174.700 -0.052 0.000 1.019 108 T CA 0.188 62.289 62.100 0.003 0.000 1.010 108 T CB 1.272 70.154 68.868 0.024 0.000 1.022 108 T HN 2.124 nan 8.240 nan 0.000 0.466 109 A N 2.599 125.484 122.820 0.108 0.000 2.547 109 A HA 0.796 5.115 4.320 -0.001 0.000 0.297 109 A C -0.496 177.323 177.584 0.392 0.000 1.056 109 A CA -0.610 51.579 52.037 0.254 0.000 0.688 109 A CB 1.514 20.756 19.000 0.403 0.000 1.282 109 A HN 1.497 nan 8.150 nan 0.000 0.400 110 S N 0.331 116.287 115.700 0.427 0.000 2.540 110 S HA 0.898 5.367 4.470 -0.001 0.000 0.275 110 S C -0.907 174.001 174.600 0.513 0.000 1.123 110 S CA -0.498 57.894 58.200 0.320 0.000 0.907 110 S CB 0.890 64.143 63.200 0.089 0.000 1.081 110 S HN 1.923 nan 8.310 nan 0.000 0.476 111 W N -0.686 120.645 121.300 0.053 0.000 3.025 111 W HA 0.884 5.544 4.660 -0.001 0.000 0.343 111 W C -0.838 175.693 176.519 0.019 0.000 1.246 111 W CA -0.473 56.877 57.345 0.007 0.000 1.178 111 W CB 0.430 29.833 29.460 -0.095 0.000 1.463 111 W HN 0.909 nan 8.180 nan 0.000 0.578 112 E N 1.457 121.744 120.200 0.146 0.000 2.272 112 E HA 0.747 5.096 4.350 -0.001 0.000 0.269 112 E C -1.780 174.875 176.600 0.091 0.000 0.877 112 E CA -1.208 55.243 56.400 0.084 0.000 0.755 112 E CB 2.205 31.963 29.700 0.098 0.000 1.192 112 E HN 0.627 nan 8.360 nan 0.000 0.422 113 I N 2.125 122.763 120.570 0.115 0.000 2.406 113 I HA 0.548 4.718 4.170 -0.001 0.000 0.290 113 I C 0.152 176.385 176.117 0.193 0.000 0.999 113 I CA -0.790 60.600 61.300 0.149 0.000 1.124 113 I CB 2.093 40.177 38.000 0.140 0.000 1.289 113 I HN 0.625 nan 8.210 nan 0.000 0.441 114 S N 6.651 122.485 115.700 0.224 0.000 2.600 114 S HA 0.821 5.291 4.470 -0.001 0.000 0.300 114 S C -1.016 173.742 174.600 0.263 0.000 1.087 114 S CA -0.820 57.501 58.200 0.201 0.000 0.965 114 S CB 2.442 65.724 63.200 0.136 0.000 1.089 114 S HN 0.517 nan 8.310 nan 0.000 0.496 115 L N 0.761 122.089 121.223 0.176 0.000 2.381 115 L HA 0.843 5.183 4.340 -0.001 0.000 0.274 115 L C -0.527 176.334 176.870 -0.014 0.000 0.988 115 L CA -0.196 54.679 54.840 0.058 0.000 0.824 115 L CB 1.372 43.435 42.059 0.006 0.000 1.263 115 L HN 1.034 nan 8.230 nan 0.000 0.410 116 K N 3.882 124.247 120.400 -0.058 0.000 2.572 116 K HA 0.751 5.071 4.320 -0.001 0.000 0.244 116 K C 0.449 177.000 176.600 -0.082 0.000 0.965 116 K CA -0.084 56.176 56.287 -0.045 0.000 0.943 116 K CB 0.567 33.060 32.500 -0.011 0.000 1.154 116 K HN 1.473 nan 8.250 nan 0.000 0.447 117 G N 2.015 110.767 108.800 -0.079 0.000 2.565 117 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.295 117 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.295 117 G C 0.570 175.388 174.900 -0.138 0.000 1.165 117 G CA 0.716 45.767 45.100 -0.081 0.000 0.977 117 G HN 1.565 nan 8.290 nan 0.000 0.546 118 N N 0.667 119.294 118.700 -0.123 0.000 2.273 118 N HA 0.293 5.033 4.740 -0.001 0.000 0.231 118 N C 0.056 175.458 175.510 -0.180 0.000 1.134 118 N CA 0.751 53.709 53.050 -0.152 0.000 0.856 118 N CB 0.011 38.460 38.487 -0.063 0.000 1.068 118 N HN 0.970 nan 8.380 nan 0.000 0.510 119 C N 0.692 119.869 119.300 -0.204 0.000 2.369 119 C HA 0.618 5.078 4.460 -0.001 0.000 0.322 119 C C -0.811 174.084 174.990 -0.158 0.000 1.258 119 C CA -0.980 57.959 59.018 -0.131 0.000 1.487 119 C CB -0.915 26.797 27.740 -0.047 0.000 2.165 119 C HN 0.311 nan 8.230 nan 0.000 0.483 120 F N 3.949 123.936 119.950 0.061 0.000 2.405 120 F HA 0.384 4.911 4.527 -0.001 0.000 0.355 120 F C 0.732 176.542 175.800 0.016 0.000 1.121 120 F CA -0.045 58.000 58.000 0.074 0.000 1.112 120 F CB 0.926 40.023 39.000 0.162 0.000 1.126 120 F HN 0.583 nan 8.300 nan 0.000 0.481 121 E N 2.901 123.256 120.200 0.258 0.000 2.109 121 E HA 0.089 4.439 4.350 -0.001 0.000 0.278 121 E C -0.937 175.801 176.600 0.230 0.000 0.954 121 E CA -0.527 55.976 56.400 0.171 0.000 0.779 121 E CB 0.655 30.440 29.700 0.142 0.000 1.093 121 E HN 0.421 nan 8.360 nan 0.000 0.401 122 H N 4.545 123.664 119.070 0.081 0.000 2.595 122 H HA 0.298 4.854 4.556 -0.001 0.000 0.313 122 H C -1.260 174.247 175.328 0.299 0.000 1.023 122 H CA -0.565 55.601 56.048 0.196 0.000 1.218 122 H CB 0.809 30.650 29.762 0.131 0.000 1.403 122 H HN 0.347 nan 8.280 nan 0.000 0.477 123 K N 3.843 124.489 120.400 0.411 0.000 2.358 123 K HA 0.424 4.744 4.320 -0.001 0.000 0.260 123 K C -1.069 175.786 176.600 0.425 0.000 0.956 123 K CA -0.543 56.001 56.287 0.429 0.000 0.834 123 K CB 0.769 33.455 32.500 0.309 0.000 1.102 123 K HN 0.640 nan 8.250 nan 0.000 0.431 124 S N 1.384 117.350 115.700 0.443 0.000 2.627 124 S HA 0.633 5.103 4.470 -0.001 0.000 0.283 124 S C -0.819 173.937 174.600 0.261 0.000 1.127 124 S CA -0.747 57.675 58.200 0.370 0.000 0.863 124 S CB 1.638 65.017 63.200 0.299 0.000 1.121 124 S HN 0.614 nan 8.310 nan 0.000 0.479 125 T N -0.521 114.185 114.554 0.252 0.000 2.881 125 T HA 0.723 5.073 4.350 -0.001 0.000 0.290 125 T C -1.211 173.634 174.700 0.241 0.000 1.000 125 T CA -0.575 61.647 62.100 0.203 0.000 0.978 125 T CB 0.926 69.893 68.868 0.166 0.000 0.997 125 T HN 0.709 nan 8.240 nan 0.000 0.443 126 F N 2.777 122.741 119.950 0.024 0.000 2.551 126 F HA 0.626 5.152 4.527 -0.001 0.000 0.316 126 F C -0.720 175.143 175.800 0.105 0.000 1.089 126 F CA -0.662 57.362 58.000 0.039 0.000 0.915 126 F CB 1.822 40.791 39.000 -0.051 0.000 1.186 126 F HN 0.881 nan 8.300 nan 0.000 0.456 127 H N 3.600 122.385 119.070 -0.475 0.000 3.096 127 H HA 0.473 5.029 4.556 -0.001 0.000 0.335 127 H C -1.311 173.837 175.328 -0.300 0.000 0.990 127 H CA -0.520 55.401 56.048 -0.213 0.000 1.393 127 H CB 1.442 31.149 29.762 -0.091 0.000 1.742 127 H HN 0.914 nan 8.280 nan 0.000 0.501 128 G N 3.264 111.840 108.800 -0.375 0.000 2.495 128 G HA2 0.565 4.525 3.960 -0.001 0.000 0.318 128 G HA3 0.565 4.525 3.960 -0.001 0.000 0.318 128 G C -0.706 174.174 174.900 -0.034 0.000 1.257 128 G CA -0.326 44.758 45.100 -0.027 0.000 0.962 128 G HN 0.524 nan 8.290 nan 0.000 0.483 129 V N -0.667 119.255 119.914 0.014 0.000 3.181 129 V HA 0.681 4.800 4.120 -0.001 0.000 0.308 129 V C 0.339 176.346 176.094 -0.144 0.000 1.214 129 V CA -1.124 61.160 62.300 -0.027 0.000 1.053 129 V CB 1.832 33.620 31.823 -0.058 0.000 1.069 129 V HN 0.763 nan 8.190 nan 0.000 0.441 130 N N -0.622 118.039 118.700 -0.065 0.000 2.708 130 N HA -0.199 4.540 4.740 -0.001 0.000 0.251 130 N C -0.613 174.795 175.510 -0.171 0.000 1.123 130 N CA 1.288 54.273 53.050 -0.108 0.000 0.739 130 N CB -1.402 37.013 38.487 -0.121 0.000 1.113 130 N HN 0.762 nan 8.380 nan 0.000 0.561 131 F N 1.437 121.376 119.950 -0.018 0.000 2.467 131 F HA 0.250 4.776 4.527 -0.001 0.000 0.362 131 F C -1.377 174.413 175.800 -0.018 0.000 1.090 131 F CA -1.661 56.320 58.000 -0.032 0.000 1.202 131 F CB 0.500 39.447 39.000 -0.088 0.000 1.113 131 F HN -0.178 nan 8.300 nan 0.000 0.541 132 P HA -0.043 nan 4.420 nan 0.000 0.261 132 P C 0.215 177.557 177.300 0.070 0.000 1.183 132 P CA 0.284 63.429 63.100 0.074 0.000 0.761 132 P CB 0.814 32.540 31.700 0.043 0.000 0.785 133 A N 4.206 127.060 122.820 0.057 0.000 1.997 133 A HA -0.206 4.114 4.320 -0.001 0.000 0.221 133 A C 1.313 178.909 177.584 0.019 0.000 1.172 133 A CA 2.165 54.231 52.037 0.049 0.000 0.645 133 A CB -0.800 18.227 19.000 0.045 0.000 0.813 133 A HN 0.638 nan 8.150 nan 0.000 0.454 134 D N -1.481 118.922 120.400 0.005 0.000 2.538 134 D HA 0.304 4.943 4.640 -0.001 0.000 0.231 134 D C 0.655 176.926 176.300 -0.048 0.000 1.229 134 D CA 0.429 54.416 54.000 -0.020 0.000 0.828 134 D CB -0.624 40.166 40.800 -0.016 0.000 1.035 134 D HN 0.248 nan 8.370 nan 0.000 0.495 135 G N 1.281 110.049 108.800 -0.053 0.000 2.543 135 G HA2 0.347 4.307 3.960 -0.001 0.000 0.290 135 G HA3 0.347 4.307 3.960 -0.001 0.000 0.290 135 G C -1.469 173.314 174.900 -0.195 0.000 1.310 135 G CA -1.097 43.928 45.100 -0.126 0.000 1.025 135 G HN -0.131 nan 8.290 nan 0.000 0.502 136 P HA -0.101 nan 4.420 nan 0.000 0.218 136 P C 1.989 179.133 177.300 -0.260 0.000 1.148 136 P CA 0.612 63.502 63.100 -0.350 0.000 0.822 136 P CB 0.032 31.377 31.700 -0.591 0.000 0.784 137 V N -0.275 119.486 119.914 -0.256 0.000 2.229 137 V HA -0.218 3.901 4.120 -0.001 0.000 0.243 137 V C 2.583 178.569 176.094 -0.180 0.000 1.042 137 V CA 1.863 64.020 62.300 -0.238 0.000 1.000 137 V CB -1.135 30.433 31.823 -0.426 0.000 0.637 137 V HN 0.020 nan 8.190 nan 0.000 0.446 138 M N 0.230 119.747 119.600 -0.139 0.000 2.159 138 M HA -0.073 4.407 4.480 -0.001 0.000 0.263 138 M C 2.127 178.372 176.300 -0.091 0.000 1.063 138 M CA 2.108 57.355 55.300 -0.088 0.000 1.110 138 M CB -1.529 31.053 32.600 -0.029 0.000 1.374 138 M HN 0.402 nan 8.290 nan 0.000 0.411 139 A N -0.326 122.434 122.820 -0.100 0.000 2.238 139 A HA 0.041 4.361 4.320 -0.001 0.000 0.208 139 A C 0.843 178.359 177.584 -0.112 0.000 1.177 139 A CA 0.091 52.070 52.037 -0.095 0.000 0.804 139 A CB -0.497 18.451 19.000 -0.087 0.000 0.823 139 A HN 0.545 nan 8.150 nan 0.000 0.482 140 K N -1.109 119.213 120.400 -0.131 0.000 3.257 140 K HA -0.145 4.175 4.320 -0.001 0.000 0.270 140 K C 0.213 176.740 176.600 -0.122 0.000 0.984 140 K CA 0.888 57.093 56.287 -0.137 0.000 0.739 140 K CB -1.491 30.918 32.500 -0.151 0.000 1.351 140 K HN 0.293 nan 8.250 nan 0.000 0.463 141 K N -0.698 119.626 120.400 -0.126 0.000 2.372 141 K HA 0.033 4.352 4.320 -0.001 0.000 0.200 141 K C 0.721 177.260 176.600 -0.102 0.000 1.022 141 K CA 0.774 56.995 56.287 -0.109 0.000 1.125 141 K CB 0.763 33.197 32.500 -0.110 0.000 0.855 141 K HN 0.590 nan 8.250 nan 0.000 0.524 142 T N -1.452 113.034 114.554 -0.112 0.000 2.899 142 T HA 0.196 4.546 4.350 -0.001 0.000 0.284 142 T C 1.372 176.014 174.700 -0.097 0.000 1.004 142 T CA 0.320 62.356 62.100 -0.108 0.000 1.043 142 T CB 1.616 70.397 68.868 -0.145 0.000 1.013 142 T HN 0.235 nan 8.240 nan 0.000 0.518 143 T N -1.737 112.764 114.554 -0.088 0.000 2.987 143 T HA 0.592 4.942 4.350 -0.001 0.000 0.248 143 T C 1.002 175.664 174.700 -0.064 0.000 0.997 143 T CA 0.362 62.425 62.100 -0.062 0.000 1.013 143 T CB -0.044 68.805 68.868 -0.033 0.000 1.077 143 T HN 1.541 nan 8.240 nan 0.000 0.483 144 G N -0.389 108.344 108.800 -0.112 0.000 2.336 144 G HA2 0.361 4.321 3.960 -0.001 0.000 0.300 144 G HA3 0.361 4.321 3.960 -0.001 0.000 0.300 144 G C -2.082 172.737 174.900 -0.134 0.000 1.375 144 G CA -1.263 43.769 45.100 -0.114 0.000 0.885 144 G HN 0.278 nan 8.290 nan 0.000 0.599 145 W N 0.439 121.815 121.300 0.126 0.000 2.272 145 W HA 0.509 5.169 4.660 -0.000 0.000 0.318 145 W C 0.358 176.950 176.519 0.121 0.000 1.255 145 W CA 0.139 57.567 57.345 0.137 0.000 1.200 145 W CB 1.001 30.542 29.460 0.136 0.000 1.170 145 W HN 0.540 nan 8.180 nan 0.000 0.549 146 D N 3.179 123.811 120.400 0.387 0.000 2.372 146 D HA 0.172 4.812 4.640 -0.001 0.000 0.243 146 D C -2.056 174.393 176.300 0.248 0.000 1.121 146 D CA -1.339 52.819 54.000 0.263 0.000 0.898 146 D CB 0.629 41.576 40.800 0.245 0.000 1.202 146 D HN -0.078 nan 8.370 nan 0.000 0.428 147 P HA 0.059 nan 4.420 nan 0.000 0.262 147 P C -0.930 176.449 177.300 0.132 0.000 1.182 147 P CA -0.019 63.160 63.100 0.131 0.000 0.761 147 P CB 0.459 32.218 31.700 0.098 0.000 0.795 148 S N 1.859 117.589 115.700 0.051 0.000 2.671 148 S HA 0.757 5.226 4.470 -0.001 0.000 0.299 148 S C -1.133 173.400 174.600 -0.111 0.000 1.116 148 S CA -0.712 57.540 58.200 0.087 0.000 0.912 148 S CB 1.093 64.305 63.200 0.020 0.000 1.130 148 S HN 0.115 nan 8.310 nan 0.000 0.501 149 F N 0.949 120.984 119.950 0.142 0.000 2.513 149 F HA 0.447 4.973 4.527 -0.001 0.000 0.358 149 F C 0.230 176.102 175.800 0.121 0.000 1.118 149 F CA -0.446 57.639 58.000 0.141 0.000 1.037 149 F CB 1.873 40.935 39.000 0.104 0.000 1.276 149 F HN 0.701 nan 8.300 nan 0.000 0.446 150 Q N 3.765 123.724 119.800 0.265 0.000 2.322 150 Q HA 0.235 4.575 4.340 -0.001 0.000 0.256 150 Q C -0.385 175.700 176.000 0.142 0.000 0.960 150 Q CA -0.886 55.044 55.803 0.212 0.000 0.934 150 Q CB 0.865 29.805 28.738 0.337 0.000 1.200 150 Q HN 0.372 nan 8.270 nan 0.000 0.435 151 K N 4.839 125.303 120.400 0.107 0.000 2.349 151 K HA 0.172 4.492 4.320 -0.001 0.000 0.288 151 K C -0.812 175.782 176.600 -0.009 0.000 1.058 151 K CA 0.091 56.406 56.287 0.047 0.000 0.953 151 K CB 0.505 33.040 32.500 0.057 0.000 0.997 151 K HN 0.567 nan 8.250 nan 0.000 0.477 152 M N 4.352 123.863 119.600 -0.148 0.000 2.129 152 M HA 0.274 4.753 4.480 -0.001 0.000 0.348 152 M C -0.276 175.915 176.300 -0.181 0.000 1.116 152 M CA -0.495 54.667 55.300 -0.231 0.000 1.022 152 M CB 0.817 33.060 32.600 -0.594 0.000 1.599 152 M HN 0.835 nan 8.290 nan 0.000 0.449 153 T N -0.002 114.499 114.554 -0.087 0.000 2.896 153 T HA 0.776 5.125 4.350 -0.001 0.000 0.297 153 T C -0.589 174.071 174.700 -0.066 0.000 1.108 153 T CA -0.810 61.260 62.100 -0.051 0.000 1.004 153 T CB 1.856 70.716 68.868 -0.013 0.000 1.159 153 T HN 0.330 nan 8.240 nan 0.000 0.499 154 V N 0.842 120.724 119.914 -0.054 0.000 2.439 154 V HA 0.619 4.738 4.120 -0.001 0.000 0.282 154 V C 0.006 176.075 176.094 -0.040 0.000 1.039 154 V CA -0.710 61.546 62.300 -0.073 0.000 0.913 154 V CB 1.056 32.835 31.823 -0.073 0.000 0.983 154 V HN 1.203 nan 8.190 nan 0.000 0.460 155 C N 4.103 123.377 119.300 -0.042 0.000 2.522 155 C HA 0.613 5.072 4.460 -0.001 0.000 0.344 155 C C 0.601 175.579 174.990 -0.020 0.000 1.104 155 C CA 0.062 59.068 59.018 -0.019 0.000 1.317 155 C CB -0.174 27.566 27.740 0.001 0.000 1.896 155 C HN 1.279 nan 8.230 nan 0.000 0.443 156 D N 3.085 123.476 120.400 -0.016 0.000 2.803 156 D HA 0.166 4.806 4.640 -0.001 0.000 0.233 156 D C 1.700 177.993 176.300 -0.013 0.000 1.182 156 D CA 1.844 55.836 54.000 -0.013 0.000 0.726 156 D CB -1.645 39.149 40.800 -0.011 0.000 0.987 156 D HN 2.742 nan 8.370 nan 0.000 0.412 157 G N -1.328 107.465 108.800 -0.013 0.000 2.245 157 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.264 157 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.264 157 G C 0.692 175.595 174.900 0.005 0.000 0.985 157 G CA 1.058 46.157 45.100 -0.001 0.000 0.625 157 G HN 2.436 nan 8.290 nan 0.000 0.536 158 I N -1.376 119.179 120.570 -0.025 0.000 2.693 158 I HA 0.854 5.024 4.170 -0.001 0.000 0.303 158 I C -0.059 175.965 176.117 -0.155 0.000 1.025 158 I CA -1.709 59.566 61.300 -0.042 0.000 1.086 158 I CB 1.690 39.679 38.000 -0.019 0.000 1.268 158 I HN 0.031 nan 8.210 nan 0.000 0.440 159 L N 5.714 126.739 121.223 -0.330 0.000 2.319 159 L HA 0.463 4.802 4.340 -0.001 0.000 0.280 159 L C -0.496 176.341 176.870 -0.056 0.000 1.099 159 L CA 0.357 54.957 54.840 -0.401 0.000 0.828 159 L CB 0.065 41.501 42.059 -1.040 0.000 1.150 159 L HN 0.567 nan 8.230 nan 0.000 0.442 160 K N 3.625 124.003 120.400 -0.037 0.000 2.156 160 K HA 0.793 5.113 4.320 -0.001 0.000 0.250 160 K C -0.291 176.355 176.600 0.078 0.000 0.955 160 K CA -0.593 55.683 56.287 -0.020 0.000 0.855 160 K CB 1.885 34.377 32.500 -0.012 0.000 1.101 160 K HN 0.735 nan 8.250 nan 0.000 0.434 161 G N 1.342 110.179 108.800 0.061 0.000 2.643 161 G HA2 0.492 4.452 3.960 -0.001 0.000 0.305 161 G HA3 0.492 4.452 3.960 -0.001 0.000 0.305 161 G C -1.253 173.678 174.900 0.051 0.000 1.387 161 G CA -0.454 44.743 45.100 0.162 0.000 0.982 161 G HN 0.424 nan 8.290 nan 0.000 0.501 162 D N 0.367 120.821 120.400 0.091 0.000 2.780 162 D HA 0.541 5.180 4.640 -0.001 0.000 0.242 162 D C -1.252 175.087 176.300 0.064 0.000 1.135 162 D CA -0.388 53.672 54.000 0.100 0.000 0.859 162 D CB 3.137 44.010 40.800 0.122 0.000 1.530 162 D HN 0.366 nan 8.370 nan 0.000 0.493 163 V N 1.034 120.956 119.914 0.012 0.000 2.924 163 V HA 0.301 4.420 4.120 -0.001 0.000 0.300 163 V C -1.125 174.842 176.094 -0.212 0.000 1.227 163 V CA -0.296 61.949 62.300 -0.092 0.000 0.954 163 V CB 2.321 34.038 31.823 -0.177 0.000 1.055 163 V HN 0.557 nan 8.190 nan 0.000 0.429 164 T N 6.718 121.181 114.554 -0.151 0.000 3.005 164 T HA 0.668 5.018 4.350 -0.001 0.000 0.323 164 T C 0.264 174.783 174.700 -0.301 0.000 1.131 164 T CA 0.538 62.511 62.100 -0.213 0.000 0.977 164 T CB 0.568 69.390 68.868 -0.076 0.000 1.055 164 T HN 1.154 nan 8.240 nan 0.000 0.562 165 A N 3.047 125.533 122.820 -0.557 0.000 2.287 165 A HA 0.828 5.147 4.320 -0.001 0.000 0.273 165 A C -0.641 176.743 177.584 -0.333 0.000 1.091 165 A CA -0.450 51.315 52.037 -0.455 0.000 0.817 165 A CB 0.396 18.727 19.000 -1.114 0.000 1.069 165 A HN 0.676 nan 8.150 nan 0.000 0.492 166 F N 0.180 120.270 119.950 0.233 0.000 2.539 166 F HA 0.376 4.902 4.527 -0.001 0.000 0.328 166 F C -0.179 175.796 175.800 0.292 0.000 1.148 166 F CA -0.234 57.911 58.000 0.241 0.000 0.940 166 F CB 1.809 40.897 39.000 0.147 0.000 1.194 166 F HN 0.383 nan 8.300 nan 0.000 0.438 167 L N 5.285 126.643 121.223 0.226 0.000 2.265 167 L HA 0.388 4.728 4.340 -0.001 0.000 0.288 167 L C -0.450 176.464 176.870 0.074 0.000 1.058 167 L CA -0.679 54.073 54.840 -0.146 0.000 0.809 167 L CB 0.753 42.638 42.059 -0.290 0.000 1.179 167 L HN 0.505 nan 8.230 nan 0.000 0.429 168 M N 5.352 124.967 119.600 0.025 0.000 2.242 168 M HA 0.330 4.809 4.480 -0.001 0.000 0.344 168 M C -0.236 176.073 176.300 0.015 0.000 1.140 168 M CA 0.004 55.339 55.300 0.058 0.000 1.160 168 M CB 0.784 33.417 32.600 0.055 0.000 1.491 168 M HN 0.385 nan 8.290 nan 0.000 0.459 169 L N 1.254 122.495 121.223 0.031 0.000 2.330 169 L HA 0.410 4.749 4.340 -0.001 0.000 0.271 169 L C 0.462 177.324 176.870 -0.014 0.000 1.013 169 L CA -0.889 53.949 54.840 -0.003 0.000 0.816 169 L CB 1.328 43.390 42.059 0.005 0.000 1.287 169 L HN 0.580 nan 8.230 nan 0.000 0.435 170 Q N 0.634 120.414 119.800 -0.033 0.000 2.274 170 Q HA 0.221 4.561 4.340 -0.001 0.000 0.280 170 Q C 0.829 176.815 176.000 -0.022 0.000 1.047 170 Q CA 1.315 57.099 55.803 -0.031 0.000 0.907 170 Q CB 0.617 29.329 28.738 -0.044 0.000 1.171 170 Q HN 0.921 nan 8.270 nan 0.000 0.381 171 G N 1.573 110.364 108.800 -0.014 0.000 2.376 171 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.208 171 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.208 171 G C 0.598 175.498 174.900 -0.000 0.000 1.032 171 G CA -0.042 45.053 45.100 -0.009 0.000 0.641 171 G HN 1.242 nan 8.290 nan 0.000 0.503 172 G N -0.587 108.217 108.800 0.006 0.000 3.134 172 G HA2 0.363 4.322 3.960 -0.001 0.000 0.195 172 G HA3 0.363 4.322 3.960 -0.001 0.000 0.195 172 G C 1.544 176.461 174.900 0.027 0.000 1.054 172 G CA 1.077 46.185 45.100 0.014 0.000 0.828 172 G HN 1.986 nan 8.290 nan 0.000 0.462 173 G N 0.653 109.473 108.800 0.034 0.000 2.527 173 G HA2 0.473 4.433 3.960 -0.001 0.000 0.279 173 G HA3 0.473 4.433 3.960 -0.001 0.000 0.279 173 G C 0.022 174.980 174.900 0.096 0.000 1.374 173 G CA 0.723 45.859 45.100 0.060 0.000 1.053 173 G HN 1.420 nan 8.290 nan 0.000 0.539 174 N N -3.228 115.567 118.700 0.158 0.000 2.416 174 N HA 0.471 5.211 4.740 -0.001 0.000 0.276 174 N C -1.851 173.871 175.510 0.352 0.000 1.261 174 N CA -0.947 52.257 53.050 0.257 0.000 0.790 174 N CB 1.844 40.524 38.487 0.322 0.000 1.554 174 N HN 0.505 nan 8.380 nan 0.000 0.481 175 Y N 0.342 120.757 120.300 0.192 0.000 2.338 175 Y HA 0.497 5.046 4.550 -0.000 0.000 0.333 175 Y C -0.517 175.471 175.900 0.146 0.000 0.968 175 Y CA -1.202 56.996 58.100 0.163 0.000 1.123 175 Y CB 1.223 39.756 38.460 0.123 0.000 1.165 175 Y HN 0.574 nan 8.280 nan 0.000 0.452 176 R N 4.491 124.960 120.500 -0.051 0.000 2.390 176 R HA 0.502 4.842 4.340 -0.001 0.000 0.291 176 R C -1.355 174.693 176.300 -0.419 0.000 1.070 176 R CA -0.031 55.836 56.100 -0.388 0.000 1.014 176 R CB 0.591 30.669 30.300 -0.370 0.000 1.007 176 R HN 0.817 nan 8.270 nan 0.000 0.466 177 C N 4.012 123.060 119.300 -0.420 0.000 2.516 177 C HA 0.247 4.707 4.460 -0.001 0.000 0.338 177 C C -0.744 174.084 174.990 -0.270 0.000 1.132 177 C CA -0.682 58.106 59.018 -0.384 0.000 1.310 177 C CB 1.530 29.032 27.740 -0.397 0.000 1.898 177 C HN 0.830 nan 8.230 nan 0.000 0.452 178 Q N 4.039 123.737 119.800 -0.170 0.000 2.274 178 Q HA 0.618 4.958 4.340 -0.001 0.000 0.256 178 Q C -1.334 174.723 176.000 0.094 0.000 0.927 178 Q CA 0.087 55.833 55.803 -0.094 0.000 0.939 178 Q CB 0.440 29.132 28.738 -0.077 0.000 1.201 178 Q HN 0.601 nan 8.270 nan 0.000 0.426 179 F N 2.865 122.692 119.950 -0.204 0.000 2.420 179 F HA 0.341 4.868 4.527 -0.001 0.000 0.342 179 F C -0.245 175.460 175.800 -0.158 0.000 1.113 179 F CA -0.897 56.933 58.000 -0.284 0.000 1.059 179 F CB 1.204 40.001 39.000 -0.337 0.000 1.128 179 F HN 0.637 nan 8.300 nan 0.000 0.475 180 H N 0.985 119.990 119.070 -0.109 0.000 2.823 180 H HA 0.583 5.138 4.556 -0.001 0.000 0.332 180 H C -1.310 173.899 175.328 -0.199 0.000 0.980 180 H CA -0.177 55.803 56.048 -0.114 0.000 1.286 180 H CB 1.182 30.886 29.762 -0.098 0.000 1.541 180 H HN 0.536 nan 8.280 nan 0.000 0.521 181 T N 3.538 117.658 114.554 -0.723 0.000 2.876 181 T HA 0.445 4.795 4.350 -0.001 0.000 0.289 181 T C -0.620 173.567 174.700 -0.854 0.000 1.014 181 T CA -0.887 60.778 62.100 -0.726 0.000 0.986 181 T CB 1.512 70.007 68.868 -0.622 0.000 1.021 181 T HN 0.525 nan 8.240 nan 0.000 0.458 182 S N 1.618 116.866 115.700 -0.754 0.000 2.454 182 S HA 0.541 5.011 4.470 -0.001 0.000 0.306 182 S C -1.318 172.864 174.600 -0.696 0.000 1.100 182 S CA -0.678 57.195 58.200 -0.545 0.000 1.087 182 S CB 0.329 63.341 63.200 -0.314 0.000 1.019 182 S HN 0.575 nan 8.310 nan 0.000 0.480 183 Y N 2.143 122.298 120.300 -0.241 0.000 2.356 183 Y HA 0.434 4.983 4.550 -0.001 0.000 0.334 183 Y C 0.148 175.999 175.900 -0.081 0.000 0.958 183 Y CA -0.887 57.059 58.100 -0.256 0.000 1.196 183 Y CB 0.794 39.217 38.460 -0.061 0.000 1.137 183 Y HN 0.390 nan 8.280 nan 0.000 0.485 184 K N 1.834 122.207 120.400 -0.044 0.000 2.244 184 K HA 0.519 4.839 4.320 -0.001 0.000 0.260 184 K C -0.349 176.223 176.600 -0.047 0.000 0.951 184 K CA -0.882 55.403 56.287 -0.004 0.000 0.826 184 K CB 1.494 33.961 32.500 -0.055 0.000 1.108 184 K HN 0.582 nan 8.250 nan 0.000 0.433 185 T N -0.445 114.064 114.554 -0.075 0.000 2.875 185 T HA 0.236 4.585 4.350 -0.001 0.000 0.284 185 T C 0.820 175.462 174.700 -0.098 0.000 0.995 185 T CA -1.044 60.954 62.100 -0.170 0.000 1.060 185 T CB 1.108 69.764 68.868 -0.353 0.000 0.967 185 T HN 0.319 nan 8.240 nan 0.000 0.476 186 K N 1.052 121.405 120.400 -0.078 0.000 2.209 186 K HA 0.094 4.414 4.320 -0.001 0.000 0.204 186 K C 1.127 177.695 176.600 -0.053 0.000 1.048 186 K CA 1.315 57.573 56.287 -0.049 0.000 0.940 186 K CB -0.991 31.492 32.500 -0.028 0.000 0.729 186 K HN 0.912 nan 8.250 nan 0.000 0.451 187 K N 0.935 121.288 120.400 -0.077 0.000 2.495 187 K HA 0.509 4.828 4.320 -0.001 0.000 0.268 187 K C -3.013 173.530 176.600 -0.094 0.000 1.008 187 K CA -1.766 54.479 56.287 -0.070 0.000 0.882 187 K CB 0.401 32.865 32.500 -0.059 0.000 1.443 187 K HN -0.240 nan 8.250 nan 0.000 0.447 188 P HA 0.373 nan 4.420 nan 0.000 0.276 188 P C -0.572 176.674 177.300 -0.090 0.000 1.235 188 P CA -0.309 62.751 63.100 -0.067 0.000 0.772 188 P CB 0.829 32.506 31.700 -0.039 0.000 0.871 189 V N 0.056 119.908 119.914 -0.105 0.000 3.130 189 V HA 0.660 4.779 4.120 -0.001 0.000 0.310 189 V C -0.310 175.750 176.094 -0.056 0.000 1.158 189 V CA -1.026 61.201 62.300 -0.122 0.000 1.029 189 V CB 1.560 33.229 31.823 -0.257 0.000 1.057 189 V HN 0.496 nan 8.190 nan 0.000 0.436 190 T N 2.475 116.997 114.554 -0.054 0.000 2.817 190 T HA 0.363 4.713 4.350 -0.001 0.000 0.295 190 T C 0.212 174.914 174.700 0.005 0.000 0.958 190 T CA -0.466 61.619 62.100 -0.026 0.000 1.157 190 T CB 0.009 68.855 68.868 -0.037 0.000 0.898 190 T HN 0.624 nan 8.240 nan 0.000 0.536 191 M N 4.817 124.433 119.600 0.025 0.000 2.245 191 M HA 0.286 4.766 4.480 -0.001 0.000 0.344 191 M C -1.945 174.353 176.300 -0.004 0.000 1.170 191 M CA -2.933 52.385 55.300 0.030 0.000 1.135 191 M CB -0.425 32.178 32.600 0.005 0.000 1.574 191 M HN 0.462 nan 8.290 nan 0.000 0.452 192 P HA 0.521 nan 4.420 nan 0.000 0.280 192 P C -2.652 174.680 177.300 0.053 0.000 1.272 192 P CA -1.236 61.862 63.100 -0.003 0.000 0.819 192 P CB -0.443 31.262 31.700 0.009 0.000 1.122 193 P HA 0.229 nan 4.420 nan 0.000 0.278 193 P C -0.378 177.048 177.300 0.210 0.000 1.266 193 P CA -0.381 62.781 63.100 0.104 0.000 0.807 193 P CB 0.230 31.981 31.700 0.086 0.000 1.094 194 N N 1.543 120.326 118.700 0.138 0.000 2.454 194 N HA 0.057 4.796 4.740 -0.001 0.000 0.254 194 N C 0.476 176.119 175.510 0.222 0.000 1.228 194 N CA 0.587 53.710 53.050 0.121 0.000 0.900 194 N CB -0.098 38.424 38.487 0.057 0.000 1.089 194 N HN 0.595 nan 8.380 nan 0.000 0.449 195 H N -2.108 117.007 119.070 0.074 0.000 2.950 195 H HA 0.613 5.168 4.556 -0.001 0.000 0.272 195 H C -1.452 173.940 175.328 0.107 0.000 1.495 195 H CA -0.799 55.307 56.048 0.097 0.000 1.183 195 H CB 0.422 30.255 29.762 0.118 0.000 1.867 195 H HN 0.134 nan 8.280 nan 0.000 0.597 196 V N 0.815 120.837 119.914 0.179 0.000 2.789 196 V HA 0.384 4.504 4.120 -0.001 0.000 0.311 196 V C -0.417 175.735 176.094 0.096 0.000 1.073 196 V CA -0.883 61.497 62.300 0.133 0.000 0.921 196 V CB 2.129 34.113 31.823 0.267 0.000 1.009 196 V HN 0.558 nan 8.190 nan 0.000 0.426 197 V N 3.039 122.948 119.914 -0.010 0.000 2.384 197 V HA 0.391 4.511 4.120 -0.001 0.000 0.287 197 V C 0.016 175.885 176.094 -0.374 0.000 1.020 197 V CA -0.499 61.649 62.300 -0.254 0.000 0.850 197 V CB 1.572 33.202 31.823 -0.321 0.000 0.987 197 V HN 0.933 nan 8.190 nan 0.000 0.436 198 E N 5.147 125.062 120.200 -0.475 0.000 2.167 198 E HA 0.350 4.700 4.350 -0.001 0.000 0.284 198 E C -0.944 175.358 176.600 -0.496 0.000 1.016 198 E CA -0.449 55.613 56.400 -0.564 0.000 0.817 198 E CB 0.569 30.063 29.700 -0.344 0.000 1.080 198 E HN 0.745 nan 8.360 nan 0.000 0.397 199 H N 3.644 122.540 119.070 -0.290 0.000 2.731 199 H HA 0.537 5.093 4.556 -0.001 0.000 0.368 199 H C -0.374 174.920 175.328 -0.057 0.000 1.168 199 H CA -1.105 54.874 56.048 -0.116 0.000 1.181 199 H CB 1.517 31.242 29.762 -0.061 0.000 1.743 199 H HN 0.333 nan 8.280 nan 0.000 0.547 200 R N 1.852 122.463 120.500 0.185 0.000 2.510 200 R HA 0.388 4.728 4.340 -0.001 0.000 0.294 200 R C -1.004 175.425 176.300 0.216 0.000 1.056 200 R CA -0.527 55.683 56.100 0.184 0.000 0.918 200 R CB 1.959 32.362 30.300 0.170 0.000 1.187 200 R HN 0.611 nan 8.270 nan 0.000 0.437 201 I N 1.366 122.062 120.570 0.209 0.000 2.465 201 I HA 0.668 4.838 4.170 -0.001 0.000 0.291 201 I C -1.013 175.229 176.117 0.207 0.000 1.014 201 I CA -0.576 60.845 61.300 0.202 0.000 1.093 201 I CB 1.760 39.886 38.000 0.210 0.000 1.267 201 I HN 0.750 nan 8.210 nan 0.000 0.431 202 A N 7.692 130.612 122.820 0.166 0.000 2.356 202 A HA 0.681 5.001 4.320 -0.001 0.000 0.310 202 A C -0.931 176.718 177.584 0.108 0.000 1.075 202 A CA -0.724 51.395 52.037 0.136 0.000 0.746 202 A CB 1.299 20.371 19.000 0.119 0.000 1.221 202 A HN 0.795 nan 8.150 nan 0.000 0.443 203 R N 1.499 122.052 120.500 0.090 0.000 2.460 203 R HA 0.659 4.999 4.340 -0.001 0.000 0.303 203 R C -1.362 174.938 176.300 -0.000 0.000 0.968 203 R CA -0.070 56.063 56.100 0.055 0.000 0.889 203 R CB 1.345 31.690 30.300 0.075 0.000 1.123 203 R HN 0.582 nan 8.270 nan 0.000 0.455 204 T N 3.677 118.207 114.554 -0.039 0.000 2.906 204 T HA 0.160 4.510 4.350 -0.001 0.000 0.302 204 T C -1.361 173.271 174.700 -0.113 0.000 1.002 204 T CA -0.728 61.336 62.100 -0.060 0.000 0.988 204 T CB 1.121 69.964 68.868 -0.041 0.000 0.972 204 T HN 0.521 nan 8.240 nan 0.000 0.447 205 D N 2.603 122.929 120.400 -0.123 0.000 2.425 205 D HA 0.160 4.799 4.640 -0.001 0.000 0.247 205 D C 1.136 177.355 176.300 -0.134 0.000 1.147 205 D CA -0.149 53.755 54.000 -0.160 0.000 0.879 205 D CB 1.163 41.873 40.800 -0.149 0.000 1.179 205 D HN 0.423 nan 8.370 nan 0.000 0.456 206 L N 1.479 122.612 121.223 -0.150 0.000 2.585 206 L HA 0.126 4.466 4.340 -0.001 0.000 0.226 206 L C 0.290 177.094 176.870 -0.110 0.000 1.113 206 L CA 0.129 54.898 54.840 -0.120 0.000 0.876 206 L CB -0.150 41.836 42.059 -0.121 0.000 1.072 206 L HN 0.354 nan 8.230 nan 0.000 0.468 207 D N -2.541 117.785 120.400 -0.124 0.000 2.602 207 D HA 0.282 4.921 4.640 -0.001 0.000 0.236 207 D C 0.666 176.897 176.300 -0.114 0.000 1.209 207 D CA -0.049 53.886 54.000 -0.109 0.000 0.831 207 D CB 1.415 42.150 40.800 -0.109 0.000 1.478 207 D HN -0.223 nan 8.370 nan 0.000 0.438 208 K N 0.705 121.047 120.400 -0.097 0.000 2.020 208 K HA -0.061 4.259 4.320 -0.001 0.000 0.212 208 K C 2.013 178.544 176.600 -0.115 0.000 1.050 208 K CA 2.191 58.420 56.287 -0.095 0.000 0.929 208 K CB -1.851 30.602 32.500 -0.078 0.000 0.714 208 K HN 0.677 nan 8.250 nan 0.000 0.443 209 G N -0.860 107.866 108.800 -0.122 0.000 2.470 209 G HA2 0.228 4.188 3.960 -0.001 0.000 0.220 209 G HA3 0.228 4.188 3.960 -0.001 0.000 0.220 209 G C 1.597 176.384 174.900 -0.190 0.000 1.121 209 G CA 1.076 46.088 45.100 -0.146 0.000 0.766 209 G HN 1.721 nan 8.290 nan 0.000 0.553 210 G N -0.256 108.427 108.800 -0.195 0.000 2.143 210 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.249 210 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.249 210 G C 0.927 175.647 174.900 -0.301 0.000 0.981 210 G CA 0.744 45.696 45.100 -0.247 0.000 0.665 210 G HN 0.538 nan 8.290 nan 0.000 0.528 211 N N 0.119 118.672 118.700 -0.245 0.000 2.216 211 N HA 0.151 4.890 4.740 -0.001 0.000 0.183 211 N C 1.308 176.680 175.510 -0.231 0.000 1.017 211 N CA 1.304 54.218 53.050 -0.227 0.000 0.861 211 N CB 0.100 38.489 38.487 -0.163 0.000 0.986 211 N HN 0.522 nan 8.380 nan 0.000 0.428 212 S N 0.430 115.998 115.700 -0.219 0.000 2.433 212 S HA 0.567 5.036 4.470 -0.001 0.000 0.310 212 S C -0.815 173.623 174.600 -0.271 0.000 1.097 212 S CA -0.621 57.454 58.200 -0.209 0.000 1.103 212 S CB 0.737 63.846 63.200 -0.151 0.000 0.992 212 S HN -0.027 nan 8.310 nan 0.000 0.469 213 V N 4.438 124.157 119.914 -0.325 0.000 3.087 213 V HA 0.623 4.743 4.120 -0.001 0.000 0.306 213 V C -1.400 174.559 176.094 -0.225 0.000 1.187 213 V CA -0.618 61.461 62.300 -0.368 0.000 0.999 213 V CB 2.248 33.631 31.823 -0.733 0.000 1.049 213 V HN 1.013 nan 8.190 nan 0.000 0.431 214 Q N 3.436 123.142 119.800 -0.157 0.000 2.309 214 Q HA 0.728 5.067 4.340 -0.001 0.000 0.264 214 Q C -2.146 173.857 176.000 0.005 0.000 1.008 214 Q CA -0.675 55.089 55.803 -0.064 0.000 0.853 214 Q CB 2.032 30.724 28.738 -0.077 0.000 1.314 214 Q HN 0.699 nan 8.270 nan 0.000 0.448 215 L N 2.141 123.423 121.223 0.099 0.000 2.381 215 L HA 0.635 4.975 4.340 -0.001 0.000 0.268 215 L C -1.088 175.819 176.870 0.063 0.000 0.997 215 L CA -0.060 54.855 54.840 0.124 0.000 0.818 215 L CB 2.684 44.887 42.059 0.240 0.000 1.310 215 L HN 0.766 nan 8.230 nan 0.000 0.416 216 T N 2.962 117.541 114.554 0.043 0.000 2.921 216 T HA 0.481 4.831 4.350 -0.001 0.000 0.297 216 T C -1.207 173.469 174.700 -0.039 0.000 1.013 216 T CA -0.580 61.502 62.100 -0.030 0.000 0.990 216 T CB 1.897 70.756 68.868 -0.015 0.000 1.023 216 T HN 0.530 nan 8.240 nan 0.000 0.447 217 E N 1.978 122.084 120.200 -0.156 0.000 2.266 217 E HA 0.448 4.798 4.350 -0.001 0.000 0.268 217 E C -1.482 174.941 176.600 -0.295 0.000 0.879 217 E CA -0.744 55.599 56.400 -0.094 0.000 0.762 217 E CB 1.248 30.963 29.700 0.025 0.000 1.199 217 E HN 0.711 nan 8.360 nan 0.000 0.422 218 H N 0.636 119.750 119.070 0.073 0.000 2.658 218 H HA 0.627 5.183 4.556 -0.001 0.000 0.337 218 H C -0.991 174.343 175.328 0.010 0.000 1.009 218 H CA -0.471 55.606 56.048 0.048 0.000 1.231 218 H CB 1.993 31.779 29.762 0.040 0.000 1.508 218 H HN 0.508 nan 8.280 nan 0.000 0.517 219 A N 2.828 125.684 122.820 0.061 0.000 2.422 219 A HA 0.738 5.058 4.320 -0.001 0.000 0.302 219 A C -1.362 176.122 177.584 -0.166 0.000 1.041 219 A CA -0.674 51.290 52.037 -0.121 0.000 0.708 219 A CB 1.251 20.152 19.000 -0.164 0.000 1.257 219 A HN 0.446 nan 8.150 nan 0.000 0.414 220 V N 1.066 120.792 119.914 -0.314 0.000 2.668 220 V HA 0.698 4.817 4.120 -0.001 0.000 0.304 220 V C 0.361 176.028 176.094 -0.711 0.000 1.071 220 V CA -0.449 61.611 62.300 -0.399 0.000 0.894 220 V CB 1.479 33.148 31.823 -0.257 0.000 1.008 220 V HN 1.430 nan 8.190 nan 0.000 0.425 221 A N 3.702 126.084 122.820 -0.731 0.000 2.327 221 A HA 0.769 5.089 4.320 -0.001 0.000 0.283 221 A C -0.461 176.785 177.584 -0.563 0.000 1.127 221 A CA -0.263 51.341 52.037 -0.721 0.000 0.810 221 A CB 0.243 18.494 19.000 -1.250 0.000 1.066 221 A HN 0.875 nan 8.150 nan 0.000 0.492 222 H N 1.450 120.515 119.070 -0.009 0.000 2.529 222 H HA 0.385 4.941 4.556 -0.001 0.000 0.348 222 H C -0.743 174.641 175.328 0.094 0.000 1.079 222 H CA -0.670 55.408 56.048 0.049 0.000 1.198 222 H CB 1.348 31.168 29.762 0.096 0.000 1.521 222 H HN 0.551 nan 8.280 nan 0.000 0.514 223 I N 2.813 123.502 120.570 0.199 0.000 2.471 223 I HA 0.042 4.212 4.170 -0.001 0.000 0.286 223 I C 1.205 177.407 176.117 0.142 0.000 1.079 223 I CA 0.167 61.554 61.300 0.146 0.000 1.398 223 I CB 0.736 38.794 38.000 0.098 0.000 1.403 223 I HN 0.609 nan 8.210 nan 0.000 0.530 224 T N 0.000 114.638 114.554 0.140 0.000 3.816 224 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 224 T CA 0.000 62.162 62.100 0.104 0.000 1.349 224 T CB 0.000 68.937 68.868 0.116 0.000 0.612 224 T HN 0.000 nan 8.240 nan 0.000 0.658