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 2z92_1_B DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPAI MSASPGEKVT MTcSASSXSV SSVHWYQQKS GTSPKRWIYD DATA SEQUENCE TSKLPSGVPG RFSGSGSGTS YSLTISSMEA EDAATYYcQQ WSSNPPTFGA DATA SEQUENCE GTKLEVKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.607 176.600 0.012 0.000 1.382 1 E CA 0.000 56.409 56.400 0.016 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 L N 2.341 123.566 121.223 0.002 0.000 2.514 2 L HA 0.183 4.522 4.340 -0.002 0.000 0.280 2 L C -0.416 176.458 176.870 0.007 0.000 1.223 2 L CA -0.038 54.801 54.840 -0.002 0.000 0.864 2 L CB 0.666 42.714 42.059 -0.019 0.000 1.118 2 L HN -0.241 nan 8.230 nan 0.000 0.494 3 V N 6.245 126.167 119.914 0.013 0.000 2.370 3 V HA 0.316 4.435 4.120 -0.002 0.000 0.283 3 V C 0.293 176.403 176.094 0.027 0.000 1.023 3 V CA -0.584 61.731 62.300 0.025 0.000 0.857 3 V CB 1.315 33.156 31.823 0.030 0.000 0.985 3 V HN 0.670 nan 8.190 nan 0.000 0.443 4 M N 3.790 123.410 119.600 0.033 0.000 2.080 4 M HA 0.361 4.840 4.480 -0.002 0.000 0.350 4 M C 0.064 176.400 176.300 0.060 0.000 1.173 4 M CA -0.122 55.198 55.300 0.033 0.000 1.052 4 M CB 0.870 33.473 32.600 0.005 0.000 1.577 4 M HN 0.511 nan 8.290 nan 0.000 0.455 5 T N 4.200 118.792 114.554 0.065 0.000 2.744 5 T HA 0.407 4.755 4.350 -0.002 0.000 0.291 5 T C 0.223 174.979 174.700 0.094 0.000 0.957 5 T CA -0.511 61.634 62.100 0.075 0.000 1.002 5 T CB 0.862 69.769 68.868 0.064 0.000 0.919 5 T HN 0.476 nan 8.240 nan 0.000 0.468 6 Q N 2.165 122.029 119.800 0.107 0.000 2.256 6 Q HA 0.567 4.905 4.340 -0.002 0.000 0.257 6 Q C -0.398 175.677 176.000 0.125 0.000 0.936 6 Q CA -0.805 55.082 55.803 0.139 0.000 0.903 6 Q CB 1.594 30.428 28.738 0.159 0.000 1.263 6 Q HN 0.687 nan 8.270 nan 0.000 0.440 7 T N -0.113 114.523 114.554 0.138 0.000 2.893 7 T HA 0.547 4.896 4.350 -0.002 0.000 0.293 7 T C -2.608 172.149 174.700 0.094 0.000 1.027 7 T CA -1.895 60.266 62.100 0.101 0.000 0.988 7 T CB 1.683 70.600 68.868 0.081 0.000 1.043 7 T HN 0.323 nan 8.240 nan 0.000 0.461 8 P HA 0.319 nan 4.420 nan 0.000 0.274 8 P C 0.693 178.029 177.300 0.061 0.000 1.246 8 P CA -0.508 62.624 63.100 0.054 0.000 0.795 8 P CB 0.703 32.426 31.700 0.038 0.000 1.006 9 A N 1.752 124.601 122.820 0.049 0.000 1.969 9 A HA 0.039 4.358 4.320 -0.002 0.000 0.218 9 A C 1.226 178.834 177.584 0.040 0.000 1.169 9 A CA 1.237 53.302 52.037 0.046 0.000 0.635 9 A CB -0.646 18.375 19.000 0.035 0.000 0.810 9 A HN 0.561 nan 8.150 nan 0.000 0.445 10 I N -0.876 119.714 120.570 0.034 0.000 2.752 10 I HA 0.509 4.678 4.170 -0.002 0.000 0.295 10 I C -0.637 175.501 176.117 0.035 0.000 1.219 10 I CA -0.611 60.709 61.300 0.033 0.000 1.030 10 I CB 2.201 40.209 38.000 0.014 0.000 1.259 10 I HN 0.442 nan 8.210 nan 0.000 0.423 11 M N 2.835 122.463 119.600 0.048 0.000 2.603 11 M HA 0.709 5.187 4.480 -0.002 0.000 0.275 11 M C -1.523 174.815 176.300 0.064 0.000 1.226 11 M CA -0.477 54.850 55.300 0.045 0.000 0.870 11 M CB 2.460 35.081 32.600 0.036 0.000 1.716 11 M HN 0.514 nan 8.290 nan 0.000 0.482 12 S N 0.973 116.712 115.700 0.064 0.000 2.599 12 S HA 1.050 5.519 4.470 -0.002 0.000 0.294 12 S C -0.883 173.757 174.600 0.066 0.000 1.094 12 S CA -0.266 57.989 58.200 0.091 0.000 0.931 12 S CB 2.255 65.533 63.200 0.130 0.000 1.093 12 S HN 1.576 nan 8.310 nan 0.000 0.488 13 A N 1.083 123.942 122.820 0.066 0.000 2.589 13 A HA 0.772 5.091 4.320 -0.002 0.000 0.296 13 A C -0.450 177.153 177.584 0.032 0.000 1.062 13 A CA -0.805 51.254 52.037 0.036 0.000 0.686 13 A CB 1.260 20.266 19.000 0.009 0.000 1.282 13 A HN 0.866 nan 8.150 nan 0.000 0.404 14 S N 2.815 118.526 115.700 0.017 0.000 2.601 14 S HA 0.614 5.082 4.470 -0.002 0.000 0.271 14 S C -2.450 172.146 174.600 -0.006 0.000 1.305 14 S CA -0.940 57.262 58.200 0.004 0.000 1.022 14 S CB 0.582 63.783 63.200 0.001 0.000 0.940 14 S HN 0.640 nan 8.310 nan 0.000 0.525 15 P HA 0.181 nan 4.420 nan 0.000 0.265 15 P C 0.857 178.146 177.300 -0.018 0.000 1.193 15 P CA 0.645 63.737 63.100 -0.013 0.000 0.765 15 P CB 0.390 32.083 31.700 -0.011 0.000 0.823 16 G N 1.892 110.676 108.800 -0.026 0.000 2.259 16 G HA2 -0.179 3.779 3.960 -0.002 0.000 0.217 16 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.217 16 G C 0.065 174.943 174.900 -0.037 0.000 1.001 16 G CA -0.324 44.758 45.100 -0.029 0.000 0.627 16 G HN 0.561 nan 8.290 nan 0.000 0.501 17 E N 0.941 121.119 120.200 -0.037 0.000 2.390 17 E HA 0.389 4.737 4.350 -0.002 0.000 0.261 17 E C 0.301 176.862 176.600 -0.064 0.000 1.076 17 E CA -0.275 56.101 56.400 -0.041 0.000 0.905 17 E CB 0.878 30.561 29.700 -0.029 0.000 0.984 17 E HN 0.328 nan 8.360 nan 0.000 0.427 18 K N 1.596 121.957 120.400 -0.065 0.000 2.249 18 K HA 0.248 4.566 4.320 -0.002 0.000 0.280 18 K C -1.205 175.339 176.600 -0.094 0.000 1.033 18 K CA -0.354 55.881 56.287 -0.088 0.000 0.946 18 K CB 0.769 33.226 32.500 -0.073 0.000 1.005 18 K HN 0.173 nan 8.250 nan 0.000 0.469 19 V N 3.406 123.240 119.914 -0.133 0.000 2.540 19 V HA 0.361 4.480 4.120 -0.002 0.000 0.302 19 V C -0.674 175.329 176.094 -0.152 0.000 1.035 19 V CA -0.696 61.524 62.300 -0.134 0.000 0.873 19 V CB 2.011 33.737 31.823 -0.162 0.000 0.992 19 V HN 0.903 nan 8.190 nan 0.000 0.428 20 T N 6.533 121.021 114.554 -0.110 0.000 2.881 20 T HA 0.725 5.073 4.350 -0.002 0.000 0.290 20 T C -0.530 174.130 174.700 -0.067 0.000 1.000 20 T CA -0.512 61.527 62.100 -0.102 0.000 0.978 20 T CB 1.406 70.236 68.868 -0.064 0.000 0.997 20 T HN 0.731 nan 8.240 nan 0.000 0.443 21 M N 0.981 120.539 119.600 -0.069 0.000 2.501 21 M HA 0.778 5.257 4.480 -0.002 0.000 0.293 21 M C -0.592 175.788 176.300 0.133 0.000 1.192 21 M CA -0.925 54.392 55.300 0.028 0.000 0.886 21 M CB 2.273 34.890 32.600 0.029 0.000 1.710 21 M HN 0.558 nan 8.290 nan 0.000 0.457 22 T N -1.158 113.524 114.554 0.214 0.000 2.932 22 T HA 0.681 5.030 4.350 -0.002 0.000 0.289 22 T C -0.946 173.968 174.700 0.357 0.000 1.039 22 T CA -0.768 61.502 62.100 0.283 0.000 1.024 22 T CB 1.848 70.816 68.868 0.165 0.000 1.090 22 T HN 0.930 nan 8.240 nan 0.000 0.496 23 c N 2.548 121.366 118.600 0.363 0.000 2.407 23 c HA 0.767 5.335 4.570 -0.002 0.000 0.328 23 c C -0.033 174.190 174.090 0.221 0.000 1.137 23 c CA -0.428 56.040 56.329 0.232 0.000 1.390 23 c CB -0.202 42.351 42.510 0.072 0.000 1.989 23 c HN 1.023 nan 8.230 nan 0.000 0.432 24 S N 4.739 120.528 115.700 0.149 0.000 2.474 24 S HA 0.760 5.228 4.470 -0.002 0.000 0.321 24 S C 0.075 174.732 174.600 0.096 0.000 1.080 24 S CA -0.106 58.169 58.200 0.125 0.000 1.106 24 S CB 0.827 64.080 63.200 0.089 0.000 0.984 24 S HN 1.260 nan 8.310 nan 0.000 0.464 25 A N 3.416 126.300 122.820 0.106 0.000 2.340 25 A HA 0.528 4.847 4.320 -0.002 0.000 0.268 25 A C 1.237 178.848 177.584 0.045 0.000 1.100 25 A CA -0.086 51.989 52.037 0.064 0.000 0.803 25 A CB 0.408 19.449 19.000 0.068 0.000 1.043 25 A HN 1.321 nan 8.150 nan 0.000 0.488 26 S N 0.619 116.336 115.700 0.028 0.000 2.562 26 S HA 0.219 4.688 4.470 -0.002 0.000 0.221 26 S C 0.694 175.302 174.600 0.014 0.000 0.975 26 S CA 0.772 58.985 58.200 0.021 0.000 0.918 26 S CB -0.219 62.992 63.200 0.018 0.000 0.772 26 S HN 0.632 nan 8.310 nan 0.000 0.531 30 V N 0.401 120.312 119.914 -0.004 0.000 2.789 30 V HA 0.818 4.937 4.120 -0.002 0.000 0.311 30 V C 0.810 176.856 176.094 -0.079 0.000 1.073 30 V CA -0.348 61.890 62.300 -0.103 0.000 0.921 30 V CB 1.783 33.501 31.823 -0.176 0.000 1.009 30 V HN 1.005 nan 8.190 nan 0.000 0.426 31 S N 1.670 117.239 115.700 -0.218 0.000 2.527 31 S HA 0.273 4.742 4.470 -0.002 0.000 0.222 31 S C 0.765 175.250 174.600 -0.191 0.000 0.985 31 S CA 0.633 58.728 58.200 -0.175 0.000 0.921 31 S CB -0.123 62.939 63.200 -0.229 0.000 0.772 31 S HN 1.542 nan 8.310 nan 0.000 0.529 32 S N -0.785 114.657 115.700 -0.430 0.000 2.656 32 S HA 0.598 5.067 4.470 -0.002 0.000 0.265 32 S C -1.698 172.475 174.600 -0.711 0.000 1.132 32 S CA -0.145 57.782 58.200 -0.454 0.000 0.819 32 S CB 0.914 63.850 63.200 -0.441 0.000 1.119 32 S HN 1.069 nan 8.310 nan 0.000 0.476 33 V N 0.281 119.948 119.914 -0.412 0.000 3.206 33 V HA 0.785 4.903 4.120 -0.002 0.000 0.305 33 V C -1.733 174.332 176.094 -0.048 0.000 1.257 33 V CA -0.769 61.337 62.300 -0.323 0.000 1.057 33 V CB 1.771 33.165 31.823 -0.716 0.000 1.075 33 V HN 0.974 nan 8.190 nan 0.000 0.443 34 H N -0.310 118.770 119.070 0.018 0.000 2.797 34 H HA 0.642 5.198 4.556 -0.002 0.000 0.372 34 H C -1.867 173.359 175.328 -0.170 0.000 1.168 34 H CA -0.810 55.214 56.048 -0.039 0.000 1.163 34 H CB 2.026 31.709 29.762 -0.132 0.000 1.778 34 H HN 0.850 nan 8.280 nan 0.000 0.551 35 W N 1.520 122.856 121.300 0.061 0.000 2.739 35 W HA 0.418 5.076 4.660 -0.003 0.000 0.331 35 W C -1.070 175.440 176.519 -0.015 0.000 1.049 35 W CA -0.513 56.930 57.345 0.164 0.000 1.234 35 W CB 1.122 30.731 29.460 0.249 0.000 1.404 35 W HN 0.378 nan 8.180 nan 0.000 0.477 36 Y N 1.547 122.195 120.300 0.580 0.000 2.446 36 Y HA 0.374 4.922 4.550 -0.003 0.000 0.345 36 Y C 0.089 176.139 175.900 0.251 0.000 0.984 36 Y CA -1.284 57.065 58.100 0.416 0.000 1.058 36 Y CB 2.016 40.697 38.460 0.368 0.000 1.220 36 Y HN 0.287 nan 8.280 nan 0.000 0.455 37 Q N 3.259 123.102 119.800 0.071 0.000 2.293 37 Q HA 0.394 4.733 4.340 -0.002 0.000 0.261 37 Q C -1.481 174.330 176.000 -0.314 0.000 0.960 37 Q CA -0.821 54.652 55.803 -0.550 0.000 0.882 37 Q CB 1.771 29.732 28.738 -1.295 0.000 1.275 37 Q HN 0.838 nan 8.270 nan 0.000 0.445 38 Q N 3.749 123.369 119.800 -0.299 0.000 2.275 38 Q HA 0.365 4.704 4.340 -0.002 0.000 0.266 38 Q C -1.575 174.327 176.000 -0.165 0.000 1.002 38 Q CA -0.546 55.185 55.803 -0.121 0.000 0.761 38 Q CB 1.590 30.389 28.738 0.103 0.000 1.255 38 Q HN 0.523 nan 8.270 nan 0.000 0.446 39 K N 1.476 121.788 120.400 -0.148 0.000 2.098 39 K HA 0.314 4.633 4.320 -0.002 0.000 0.258 39 K C -0.242 176.325 176.600 -0.055 0.000 0.973 39 K CA -0.618 55.602 56.287 -0.113 0.000 0.898 39 K CB 1.714 34.146 32.500 -0.114 0.000 1.057 39 K HN 0.552 nan 8.250 nan 0.000 0.447 40 S N 0.513 116.192 115.700 -0.035 0.000 2.593 40 S HA 0.106 4.575 4.470 -0.002 0.000 0.300 40 S C 1.180 175.770 174.600 -0.016 0.000 1.267 40 S CA 1.395 59.588 58.200 -0.012 0.000 1.065 40 S CB -0.489 62.709 63.200 -0.002 0.000 0.807 40 S HN 0.853 nan 8.310 nan 0.000 0.499 41 G N 3.045 111.840 108.800 -0.009 0.000 2.179 41 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.260 41 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.260 41 G C 0.278 175.167 174.900 -0.018 0.000 0.977 41 G CA 0.798 45.891 45.100 -0.012 0.000 0.641 41 G HN 1.506 nan 8.290 nan 0.000 0.533 42 T N -1.633 112.907 114.554 -0.023 0.000 2.910 42 T HA 0.779 5.127 4.350 -0.002 0.000 0.287 42 T C 0.453 175.136 174.700 -0.029 0.000 1.050 42 T CA 0.553 62.639 62.100 -0.024 0.000 1.011 42 T CB 1.779 70.631 68.868 -0.025 0.000 1.195 42 T HN 1.475 nan 8.240 nan 0.000 0.540 43 S N 0.597 116.281 115.700 -0.026 0.000 2.603 43 S HA 0.558 5.026 4.470 -0.002 0.000 0.268 43 S C -2.628 171.960 174.600 -0.020 0.000 1.317 43 S CA -0.992 57.188 58.200 -0.034 0.000 1.012 43 S CB -0.371 62.812 63.200 -0.028 0.000 0.926 43 S HN 0.658 nan 8.310 nan 0.000 0.539 44 P HA 0.417 nan 4.420 nan 0.000 0.269 44 P C -0.907 176.469 177.300 0.127 0.000 1.215 44 P CA -0.221 62.893 63.100 0.023 0.000 0.780 44 P CB 0.328 31.963 31.700 -0.108 0.000 0.898 45 K N 1.297 121.847 120.400 0.250 0.000 2.553 45 K HA 0.293 4.612 4.320 -0.002 0.000 0.250 45 K C -0.859 176.020 176.600 0.465 0.000 0.953 45 K CA -0.724 55.758 56.287 0.324 0.000 0.800 45 K CB 1.338 33.995 32.500 0.262 0.000 1.243 45 K HN 0.204 nan 8.250 nan 0.000 0.435 46 R N 3.855 124.571 120.500 0.360 0.000 2.458 46 R HA 0.002 4.341 4.340 -0.002 0.000 0.303 46 R C -0.059 176.393 176.300 0.252 0.000 1.013 46 R CA 0.433 56.544 56.100 0.019 0.000 1.026 46 R CB 0.280 30.486 30.300 -0.157 0.000 0.948 46 R HN 0.813 nan 8.270 nan 0.000 0.417 47 W N 5.264 126.517 121.300 -0.078 0.000 2.842 47 W HA 0.229 4.887 4.660 -0.003 0.000 0.267 47 W C -0.252 176.262 176.519 -0.008 0.000 1.219 47 W CA 0.036 57.344 57.345 -0.062 0.000 1.458 47 W CB 0.711 30.131 29.460 -0.068 0.000 1.006 47 W HN 0.409 nan 8.180 nan 0.000 0.603 48 I N 0.794 121.502 120.570 0.230 0.000 2.680 48 I HA 0.149 4.318 4.170 -0.002 0.000 0.291 48 I C -1.203 175.083 176.117 0.281 0.000 1.244 48 I CA -1.106 60.317 61.300 0.205 0.000 1.042 48 I CB 1.930 40.089 38.000 0.265 0.000 1.277 48 I HN -0.235 nan 8.210 nan 0.000 0.423 49 Y N 2.618 122.998 120.300 0.133 0.000 2.509 49 Y HA 0.624 5.173 4.550 -0.002 0.000 0.341 49 Y C 0.204 176.295 175.900 0.318 0.000 1.038 49 Y CA -1.450 56.789 58.100 0.231 0.000 1.089 49 Y CB 0.992 39.410 38.460 -0.071 0.000 1.241 49 Y HN 0.676 nan 8.280 nan 0.000 0.468 50 D N 2.182 122.897 120.400 0.525 0.000 2.697 50 D HA -0.311 4.328 4.640 -0.002 0.000 0.235 50 D C 1.058 177.489 176.300 0.218 0.000 1.167 50 D CA 2.340 56.583 54.000 0.406 0.000 0.656 50 D CB -1.161 39.889 40.800 0.417 0.000 1.025 50 D HN 1.369 nan 8.370 nan 0.000 0.419 51 T N -2.207 112.499 114.554 0.254 0.000 10.334 51 T HA -0.432 3.917 4.350 -0.002 0.000 0.417 51 T C 1.187 176.020 174.700 0.223 0.000 1.453 51 T CA 3.297 65.571 62.100 0.291 0.000 2.443 51 T CB -1.580 67.494 68.868 0.344 0.000 2.935 51 T HN 0.737 nan 8.240 nan 0.000 1.124 52 S N -0.405 115.341 115.700 0.078 0.000 2.632 52 S HA 0.399 4.867 4.470 -0.002 0.000 0.237 52 S C 0.302 174.846 174.600 -0.093 0.000 1.037 52 S CA -0.512 57.699 58.200 0.019 0.000 1.009 52 S CB 0.649 63.861 63.200 0.020 0.000 0.974 52 S HN 0.661 nan 8.310 nan 0.000 0.544 53 K N 2.072 122.313 120.400 -0.265 0.000 2.258 53 K HA 0.427 4.746 4.320 -0.002 0.000 0.284 53 K C -0.939 175.371 176.600 -0.483 0.000 1.051 53 K CA -0.099 55.855 56.287 -0.556 0.000 0.923 53 K CB 0.739 32.467 32.500 -1.287 0.000 1.046 53 K HN 0.200 nan 8.250 nan 0.000 0.474 54 L N 6.405 127.499 121.223 -0.215 0.000 2.264 54 L HA 0.366 4.705 4.340 -0.002 0.000 0.289 54 L C -1.799 175.126 176.870 0.091 0.000 1.044 54 L CA -2.150 52.648 54.840 -0.071 0.000 0.807 54 L CB 0.811 42.823 42.059 -0.078 0.000 1.192 54 L HN 0.471 nan 8.230 nan 0.000 0.425 55 P HA 0.095 nan 4.420 nan 0.000 0.272 55 P C -0.419 176.836 177.300 -0.076 0.000 1.240 55 P CA -0.456 62.685 63.100 0.067 0.000 0.791 55 P CB 0.727 32.399 31.700 -0.047 0.000 0.978 56 S N -0.097 115.562 115.700 -0.068 0.000 2.549 56 S HA 0.353 4.822 4.470 -0.002 0.000 0.286 56 S C 1.486 176.007 174.600 -0.133 0.000 1.314 56 S CA 0.998 59.150 58.200 -0.081 0.000 1.062 56 S CB -0.247 62.919 63.200 -0.057 0.000 0.865 56 S HN 0.936 nan 8.310 nan 0.000 0.498 57 G N 1.594 110.318 108.800 -0.128 0.000 2.234 57 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.235 57 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.235 57 G C 0.089 174.841 174.900 -0.248 0.000 0.997 57 G CA -0.088 44.926 45.100 -0.144 0.000 0.623 57 G HN 0.727 nan 8.290 nan 0.000 0.514 58 V N 3.035 122.715 119.914 -0.391 0.000 2.488 58 V HA 0.428 4.546 4.120 -0.002 0.000 0.277 58 V C -1.224 174.717 176.094 -0.255 0.000 1.046 58 V CA -1.178 60.740 62.300 -0.637 0.000 0.986 58 V CB 1.124 32.379 31.823 -0.947 0.000 0.989 58 V HN 0.182 nan 8.190 nan 0.000 0.475 59 P HA 0.078 nan 4.420 nan 0.000 0.265 59 P C 1.031 178.438 177.300 0.178 0.000 1.187 59 P CA 0.206 63.391 63.100 0.141 0.000 0.766 59 P CB 0.606 32.502 31.700 0.326 0.000 0.820 60 G N 2.687 111.544 108.800 0.094 0.000 2.776 60 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.209 60 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.209 60 G C 1.106 176.037 174.900 0.052 0.000 1.145 60 G CA -0.045 45.092 45.100 0.063 0.000 0.791 60 G HN 0.598 nan 8.290 nan 0.000 0.530 61 R N -1.100 119.429 120.500 0.049 0.000 2.316 61 R HA 0.185 4.524 4.340 -0.002 0.000 0.202 61 R C -0.105 176.068 176.300 -0.212 0.000 1.029 61 R CA -0.047 55.998 56.100 -0.093 0.000 1.018 61 R CB -0.253 29.959 30.300 -0.146 0.000 0.888 61 R HN 0.235 nan 8.270 nan 0.000 0.471 62 F N 1.793 121.735 119.950 -0.013 0.000 2.394 62 F HA 0.341 4.867 4.527 -0.002 0.000 0.340 62 F C 0.463 176.224 175.800 -0.065 0.000 1.105 62 F CA -0.188 57.796 58.000 -0.026 0.000 1.124 62 F CB 1.747 40.768 39.000 0.035 0.000 1.145 62 F HN 0.073 nan 8.300 nan 0.000 0.505 63 S N 1.224 116.960 115.700 0.060 0.000 2.547 63 S HA 0.890 5.358 4.470 -0.002 0.000 0.270 63 S C -0.871 173.699 174.600 -0.050 0.000 1.150 63 S CA -0.814 57.386 58.200 0.001 0.000 0.850 63 S CB 1.625 64.808 63.200 -0.028 0.000 1.118 63 S HN 0.990 nan 8.310 nan 0.000 0.461 64 G N 0.287 109.074 108.800 -0.023 0.000 2.620 64 G HA2 0.786 4.744 3.960 -0.002 0.000 0.301 64 G HA3 0.786 4.744 3.960 -0.002 0.000 0.301 64 G C -0.864 174.083 174.900 0.078 0.000 1.347 64 G CA -0.374 44.724 45.100 -0.003 0.000 0.971 64 G HN 1.748 nan 8.290 nan 0.000 0.488 65 S N -0.673 115.105 115.700 0.131 0.000 2.565 65 S HA 0.960 5.429 4.470 -0.002 0.000 0.269 65 S C -0.258 174.430 174.600 0.148 0.000 1.153 65 S CA -0.003 58.267 58.200 0.116 0.000 0.835 65 S CB 1.834 65.059 63.200 0.042 0.000 1.122 65 S HN 2.534 nan 8.310 nan 0.000 0.462 66 G N 0.194 109.028 108.800 0.057 0.000 2.352 66 G HA2 0.574 4.533 3.960 -0.002 0.000 0.302 66 G HA3 0.574 4.533 3.960 -0.002 0.000 0.302 66 G C -0.870 173.836 174.900 -0.323 0.000 1.370 66 G CA 0.087 45.077 45.100 -0.184 0.000 0.918 66 G HN 2.216 nan 8.290 nan 0.000 0.610 67 S N -1.783 113.501 115.700 -0.694 0.000 2.636 67 S HA 0.874 5.343 4.470 -0.002 0.000 0.268 67 S C 1.188 175.525 174.600 -0.438 0.000 1.159 67 S CA 0.619 58.574 58.200 -0.409 0.000 0.815 67 S CB 1.135 64.238 63.200 -0.162 0.000 1.130 67 S HN 2.858 nan 8.310 nan 0.000 0.471 68 G N 1.586 110.311 108.800 -0.125 0.000 2.952 68 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.346 68 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.346 68 G C 0.909 175.832 174.900 0.038 0.000 1.191 68 G CA 2.324 47.397 45.100 -0.046 0.000 0.961 68 G HN 2.337 nan 8.290 nan 0.000 0.588 69 T N -3.127 111.413 114.554 -0.023 0.000 3.111 69 T HA 0.591 4.940 4.350 -0.002 0.000 0.284 69 T C 0.243 174.983 174.700 0.067 0.000 0.983 69 T CA 1.034 63.190 62.100 0.093 0.000 0.900 69 T CB 0.450 69.347 68.868 0.049 0.000 1.132 69 T HN 1.158 nan 8.240 nan 0.000 0.531 70 S N 1.370 116.959 115.700 -0.184 0.000 2.733 70 S HA 0.691 5.159 4.470 -0.002 0.000 0.307 70 S C -1.522 172.872 174.600 -0.344 0.000 1.127 70 S CA -0.722 57.399 58.200 -0.132 0.000 1.097 70 S CB 0.441 63.584 63.200 -0.095 0.000 1.003 70 S HN 0.379 nan 8.310 nan 0.000 0.477 71 Y N 1.135 121.509 120.300 0.123 0.000 2.587 71 Y HA 0.791 5.340 4.550 -0.002 0.000 0.337 71 Y C 0.671 176.777 175.900 0.344 0.000 1.065 71 Y CA -0.736 57.496 58.100 0.219 0.000 1.126 71 Y CB 1.983 40.577 38.460 0.223 0.000 1.279 71 Y HN 0.722 nan 8.280 nan 0.000 0.489 72 S N 1.022 117.055 115.700 0.555 0.000 2.565 72 S HA 0.724 5.192 4.470 -0.002 0.000 0.269 72 S C -1.989 172.615 174.600 0.007 0.000 1.153 72 S CA -0.934 57.482 58.200 0.359 0.000 0.835 72 S CB 1.666 64.947 63.200 0.136 0.000 1.122 72 S HN 0.811 nan 8.310 nan 0.000 0.462 73 L N 1.225 122.161 121.223 -0.479 0.000 2.365 73 L HA 0.847 5.185 4.340 -0.002 0.000 0.273 73 L C -1.290 175.330 176.870 -0.416 0.000 1.000 73 L CA -0.038 54.324 54.840 -0.797 0.000 0.819 73 L CB 2.110 43.179 42.059 -1.650 0.000 1.284 73 L HN 0.936 nan 8.230 nan 0.000 0.418 74 T N 5.498 119.877 114.554 -0.291 0.000 2.876 74 T HA 0.584 4.933 4.350 -0.002 0.000 0.289 74 T C -0.575 173.949 174.700 -0.294 0.000 1.014 74 T CA -0.300 61.656 62.100 -0.239 0.000 0.986 74 T CB 1.635 70.409 68.868 -0.157 0.000 1.021 74 T HN 0.409 nan 8.240 nan 0.000 0.458 75 I N 2.657 123.017 120.570 -0.349 0.000 2.382 75 I HA 0.199 4.367 4.170 -0.002 0.000 0.285 75 I C 1.600 177.542 176.117 -0.293 0.000 1.007 75 I CA -0.611 60.397 61.300 -0.487 0.000 1.142 75 I CB 1.893 39.534 38.000 -0.598 0.000 1.289 75 I HN 0.806 nan 8.210 nan 0.000 0.453 76 S N 3.307 118.862 115.700 -0.241 0.000 2.359 76 S HA -0.123 4.346 4.470 -0.002 0.000 0.224 76 S C 0.955 175.476 174.600 -0.131 0.000 1.035 76 S CA 0.831 58.941 58.200 -0.151 0.000 1.018 76 S CB -0.016 63.116 63.200 -0.114 0.000 0.876 76 S HN 0.590 nan 8.310 nan 0.000 0.448 77 S N 0.495 116.107 115.700 -0.146 0.000 2.775 77 S HA 0.558 5.027 4.470 -0.002 0.000 0.277 77 S C -0.637 173.893 174.600 -0.117 0.000 1.156 77 S CA -0.790 57.347 58.200 -0.105 0.000 1.081 77 S CB 0.785 63.943 63.200 -0.069 0.000 1.054 77 S HN 0.520 nan 8.310 nan 0.000 0.482 78 M N 4.119 123.656 119.600 -0.105 0.000 2.249 78 M HA 0.377 4.855 4.480 -0.002 0.000 0.340 78 M C -0.310 175.969 176.300 -0.034 0.000 1.166 78 M CA 1.049 56.299 55.300 -0.083 0.000 1.115 78 M CB 0.264 32.829 32.600 -0.059 0.000 1.606 78 M HN 0.639 nan 8.290 nan 0.000 0.448 79 E N 2.307 122.507 120.200 0.000 0.000 2.312 79 E HA 0.612 4.961 4.350 -0.002 0.000 0.267 79 E C 0.238 176.865 176.600 0.046 0.000 0.894 79 E CA 0.084 56.501 56.400 0.029 0.000 0.773 79 E CB 1.789 31.522 29.700 0.056 0.000 1.241 79 E HN 0.775 nan 8.360 nan 0.000 0.432 80 A N 2.447 125.286 122.820 0.032 0.000 1.948 80 A HA -0.249 4.070 4.320 -0.002 0.000 0.220 80 A C 1.523 179.134 177.584 0.046 0.000 1.177 80 A CA 2.127 54.179 52.037 0.026 0.000 0.636 80 A CB -0.673 18.329 19.000 0.004 0.000 0.815 80 A HN 0.728 nan 8.150 nan 0.000 0.449 81 E N -0.710 119.530 120.200 0.068 0.000 2.526 81 E HA -0.093 4.256 4.350 -0.002 0.000 0.198 81 E C -0.010 176.670 176.600 0.134 0.000 1.091 81 E CA 0.770 57.222 56.400 0.086 0.000 0.880 81 E CB -0.132 29.629 29.700 0.101 0.000 0.873 81 E HN 0.495 nan 8.360 nan 0.000 0.527 82 D N 1.098 121.597 120.400 0.165 0.000 2.360 82 D HA 0.112 4.751 4.640 -0.002 0.000 0.210 82 D C 0.309 176.749 176.300 0.234 0.000 1.047 82 D CA 0.246 54.415 54.000 0.280 0.000 0.854 82 D CB 0.470 41.464 40.800 0.322 0.000 0.936 82 D HN 0.298 nan 8.370 nan 0.000 0.514 83 A N 0.978 123.874 122.820 0.127 0.000 2.545 83 A HA 0.466 4.785 4.320 -0.002 0.000 0.253 83 A C 0.497 178.096 177.584 0.026 0.000 1.074 83 A CA 0.655 52.751 52.037 0.098 0.000 0.760 83 A CB 0.029 19.061 19.000 0.053 0.000 1.005 83 A HN 0.242 nan 8.150 nan 0.000 0.506 84 A N 2.099 124.930 122.820 0.019 0.000 2.343 84 A HA 0.653 4.971 4.320 -0.002 0.000 0.296 84 A C -0.322 177.159 177.584 -0.172 0.000 1.020 84 A CA -0.226 51.715 52.037 -0.161 0.000 0.579 84 A CB -0.023 18.732 19.000 -0.408 0.000 1.441 84 A HN 1.014 nan 8.150 nan 0.000 0.552 85 T N 1.048 115.426 114.554 -0.293 0.000 2.794 85 T HA 0.634 4.982 4.350 -0.002 0.000 0.280 85 T C -1.468 172.932 174.700 -0.499 0.000 0.987 85 T CA 0.314 62.242 62.100 -0.286 0.000 0.993 85 T CB 0.225 68.925 68.868 -0.280 0.000 0.939 85 T HN 0.356 nan 8.240 nan 0.000 0.449 86 Y N 2.175 122.354 120.300 -0.201 0.000 2.341 86 Y HA 0.534 5.083 4.550 -0.002 0.000 0.337 86 Y C -0.461 175.432 175.900 -0.011 0.000 1.014 86 Y CA -0.980 57.133 58.100 0.022 0.000 1.111 86 Y CB 0.981 39.565 38.460 0.206 0.000 1.194 86 Y HN 0.571 nan 8.280 nan 0.000 0.462 87 Y N 1.690 122.287 120.300 0.495 0.000 2.429 87 Y HA 0.562 5.110 4.550 -0.003 0.000 0.342 87 Y C 0.058 176.147 175.900 0.316 0.000 1.004 87 Y CA -1.418 56.915 58.100 0.388 0.000 1.075 87 Y CB 1.370 40.046 38.460 0.359 0.000 1.214 87 Y HN 0.716 nan 8.280 nan 0.000 0.455 88 c N 1.611 120.275 118.600 0.107 0.000 2.397 88 c HA 0.842 5.411 4.570 -0.002 0.000 0.343 88 c C -0.590 173.441 174.090 -0.098 0.000 1.188 88 c CA -0.709 55.373 56.329 -0.413 0.000 1.992 88 c CB 1.192 43.069 42.510 -1.054 0.000 2.358 88 c HN 0.912 nan 8.230 nan 0.000 0.518 89 Q N 1.297 120.999 119.800 -0.163 0.000 2.345 89 Q HA 0.570 4.908 4.340 -0.002 0.000 0.275 89 Q C -1.609 174.308 176.000 -0.138 0.000 1.063 89 Q CA -0.162 55.508 55.803 -0.223 0.000 0.819 89 Q CB 2.332 30.838 28.738 -0.386 0.000 1.356 89 Q HN 0.947 nan 8.270 nan 0.000 0.418 90 Q N 1.433 121.144 119.800 -0.148 0.000 2.345 90 Q HA 0.558 4.896 4.340 -0.002 0.000 0.268 90 Q C -0.963 175.061 176.000 0.040 0.000 1.054 90 Q CA -0.622 55.107 55.803 -0.123 0.000 0.835 90 Q CB 0.878 29.472 28.738 -0.240 0.000 1.339 90 Q HN 0.748 nan 8.270 nan 0.000 0.447 91 W N 0.841 122.022 121.300 -0.198 0.000 2.190 91 W HA 0.543 5.202 4.660 -0.001 0.000 0.337 91 W C -0.429 176.041 176.519 -0.083 0.000 0.911 91 W CA -0.418 56.857 57.345 -0.115 0.000 1.925 91 W CB 0.137 29.564 29.460 -0.054 0.000 1.134 91 W HN 0.505 nan 8.180 nan 0.000 0.536 92 S N 0.605 116.035 115.700 -0.449 0.000 2.406 92 S HA 0.019 4.487 4.470 -0.002 0.000 0.228 92 S C 0.783 175.283 174.600 -0.167 0.000 1.020 92 S CA 0.826 58.799 58.200 -0.379 0.000 0.965 92 S CB -0.070 62.923 63.200 -0.345 0.000 0.798 92 S HN 0.210 nan 8.310 nan 0.000 0.488 93 S N 1.692 117.328 115.700 -0.108 0.000 2.542 93 S HA 0.398 4.867 4.470 -0.002 0.000 0.293 93 S C -0.717 173.877 174.600 -0.011 0.000 1.089 93 S CA -0.886 57.284 58.200 -0.049 0.000 0.961 93 S CB 1.402 64.573 63.200 -0.048 0.000 1.062 93 S HN 0.267 nan 8.310 nan 0.000 0.483 94 N N 3.516 122.220 118.700 0.006 0.000 2.434 94 N HA 0.359 5.097 4.740 -0.002 0.000 0.272 94 N C -2.474 173.044 175.510 0.015 0.000 1.040 94 N CA -1.328 51.736 53.050 0.023 0.000 0.956 94 N CB 0.721 39.225 38.487 0.028 0.000 1.108 94 N HN 0.381 nan 8.380 nan 0.000 0.481 95 P HA 0.330 nan 4.420 nan 0.000 0.280 95 P C -2.747 174.565 177.300 0.021 0.000 1.244 95 P CA -1.339 61.779 63.100 0.031 0.000 0.784 95 P CB 0.399 32.122 31.700 0.037 0.000 0.913 96 P HA 0.040 nan 4.420 nan 0.000 0.235 96 P C 0.266 177.492 177.300 -0.124 0.000 1.765 96 P CA -0.005 63.086 63.100 -0.015 0.000 1.034 96 P CB -0.884 30.836 31.700 0.032 0.000 1.984 97 T N -0.975 113.542 114.554 -0.061 0.000 2.946 97 T HA 0.119 4.468 4.350 -0.002 0.000 0.312 97 T C 0.058 174.681 174.700 -0.129 0.000 1.066 97 T CA -0.004 62.087 62.100 -0.015 0.000 1.138 97 T CB -0.019 68.861 68.868 0.020 0.000 1.014 97 T HN -0.035 nan 8.240 nan 0.000 0.544 98 F N 0.787 120.737 119.950 -0.001 0.000 2.440 98 F HA 0.633 5.158 4.527 -0.003 0.000 0.328 98 F C 1.264 177.088 175.800 0.040 0.000 1.070 98 F CA -0.495 57.509 58.000 0.008 0.000 1.011 98 F CB 1.227 40.185 39.000 -0.070 0.000 1.226 98 F HN 0.940 nan 8.300 nan 0.000 0.491 99 G N -0.170 108.804 108.800 0.290 0.000 2.528 99 G HA2 0.456 4.415 3.960 -0.002 0.000 0.289 99 G HA3 0.456 4.415 3.960 -0.002 0.000 0.289 99 G C 0.390 175.483 174.900 0.321 0.000 1.192 99 G CA -0.268 44.966 45.100 0.225 0.000 0.921 99 G HN 0.869 nan 8.290 nan 0.000 0.512 100 A N -0.773 122.187 122.820 0.234 0.000 2.168 100 A HA 0.513 4.831 4.320 -0.002 0.000 0.215 100 A C 1.509 179.261 177.584 0.280 0.000 1.152 100 A CA 1.455 53.637 52.037 0.242 0.000 0.716 100 A CB -0.930 18.156 19.000 0.145 0.000 0.794 100 A HN 2.559 nan 8.150 nan 0.000 0.465 101 G N -2.469 106.456 108.800 0.209 0.000 2.690 101 G HA2 0.072 4.031 3.960 -0.002 0.000 0.686 101 G HA3 0.072 4.031 3.960 -0.002 0.000 0.686 101 G C -0.465 174.423 174.900 -0.019 0.000 1.277 101 G CA -0.358 44.690 45.100 -0.086 0.000 0.799 101 G HN 0.641 nan 8.290 nan 0.000 0.613 102 T N 1.461 116.006 114.554 -0.014 0.000 2.815 102 T HA 0.501 4.850 4.350 -0.002 0.000 0.289 102 T C 0.286 175.024 174.700 0.064 0.000 1.000 102 T CA -0.511 61.635 62.100 0.077 0.000 0.958 102 T CB 1.399 70.368 68.868 0.168 0.000 0.944 102 T HN 0.679 nan 8.240 nan 0.000 0.442 103 K N 4.123 124.549 120.400 0.045 0.000 2.250 103 K HA 0.355 4.673 4.320 -0.002 0.000 0.280 103 K C -0.535 176.125 176.600 0.100 0.000 1.098 103 K CA -0.758 55.560 56.287 0.052 0.000 0.916 103 K CB 0.214 32.734 32.500 0.033 0.000 1.209 103 K HN 0.330 nan 8.250 nan 0.000 0.461 104 L N 4.698 126.016 121.223 0.159 0.000 2.278 104 L HA 0.230 4.569 4.340 -0.002 0.000 0.287 104 L C -0.720 176.232 176.870 0.137 0.000 1.072 104 L CA 0.477 55.411 54.840 0.157 0.000 0.819 104 L CB 0.651 42.842 42.059 0.220 0.000 1.176 104 L HN 0.608 nan 8.230 nan 0.000 0.435 105 E N 3.237 123.514 120.200 0.128 0.000 2.222 105 E HA 0.480 4.828 4.350 -0.002 0.000 0.267 105 E C -1.360 175.323 176.600 0.139 0.000 0.963 105 E CA -0.956 55.535 56.400 0.152 0.000 0.837 105 E CB 2.712 32.542 29.700 0.216 0.000 1.183 105 E HN 0.435 nan 8.360 nan 0.000 0.403 106 V N 2.616 122.608 119.914 0.130 0.000 2.417 106 V HA 0.260 4.378 4.120 -0.002 0.000 0.291 106 V C -0.603 175.554 176.094 0.106 0.000 1.024 106 V CA -0.530 61.822 62.300 0.088 0.000 0.861 106 V CB 1.006 32.851 31.823 0.036 0.000 0.985 106 V HN 0.620 nan 8.190 nan 0.000 0.436 107 K N 6.947 127.399 120.400 0.088 0.000 2.098 107 K HA 0.738 5.057 4.320 -0.002 0.000 0.257 107 K C -0.314 176.178 176.600 -0.181 0.000 0.999 107 K CA -0.803 55.519 56.287 0.059 0.000 0.924 107 K CB 1.241 33.839 32.500 0.162 0.000 1.028 107 K HN 0.846 nan 8.250 nan 0.000 0.466 108 R N -0.349 119.841 120.500 -0.517 0.000 2.870 108 R HA 0.615 4.954 4.340 -0.002 0.000 0.262 108 R C -1.223 174.838 176.300 -0.399 0.000 1.112 108 R CA -1.116 54.713 56.100 -0.452 0.000 0.976 108 R CB 0.610 30.600 30.300 -0.515 0.000 1.261 108 R HN 0.631 nan 8.270 nan 0.000 0.453 109 A N 0.904 123.593 122.820 -0.219 0.000 2.425 109 A HA 0.229 4.548 4.320 -0.002 0.000 0.242 109 A C -0.544 177.040 177.584 -0.000 0.000 1.077 109 A CA -0.241 51.755 52.037 -0.068 0.000 0.781 109 A CB -0.117 18.866 19.000 -0.029 0.000 1.020 109 A HN 0.626 nan 8.150 nan 0.000 0.494 110 D N 0.084 120.576 120.400 0.154 0.000 2.378 110 D HA 0.452 5.091 4.640 -0.002 0.000 0.238 110 D C 0.083 176.525 176.300 0.237 0.000 1.180 110 D CA 1.477 55.662 54.000 0.308 0.000 0.895 110 D CB 0.890 41.847 40.800 0.262 0.000 1.192 110 D HN 0.786 nan 8.370 nan 0.000 0.438 111 A N 0.534 123.543 122.820 0.315 0.000 2.465 111 A HA 0.637 4.956 4.320 -0.002 0.000 0.292 111 A C -0.466 177.230 177.584 0.185 0.000 1.041 111 A CA -0.616 51.546 52.037 0.209 0.000 0.718 111 A CB 1.245 20.347 19.000 0.170 0.000 1.266 111 A HN 0.543 nan 8.150 nan 0.000 0.403 112 A N 3.735 126.626 122.820 0.118 0.000 2.386 112 A HA 0.750 5.069 4.320 -0.002 0.000 0.248 112 A C -2.182 175.408 177.584 0.010 0.000 1.082 112 A CA -1.163 50.890 52.037 0.028 0.000 0.789 112 A CB -0.262 18.774 19.000 0.059 0.000 1.025 112 A HN 0.611 nan 8.150 nan 0.000 0.490 113 P HA 0.240 nan 4.420 nan 0.000 0.282 113 P C -0.651 176.679 177.300 0.051 0.000 1.249 113 P CA -0.059 63.066 63.100 0.042 0.000 0.806 113 P CB 0.917 32.553 31.700 -0.106 0.000 0.984 114 T N 2.049 116.663 114.554 0.099 0.000 2.728 114 T HA 0.283 4.631 4.350 -0.002 0.000 0.296 114 T C 0.165 174.927 174.700 0.104 0.000 0.940 114 T CA -0.254 61.896 62.100 0.084 0.000 1.013 114 T CB 0.231 69.153 68.868 0.089 0.000 0.912 114 T HN 0.102 nan 8.240 nan 0.000 0.484 115 V N 3.773 123.728 119.914 0.068 0.000 2.427 115 V HA 0.538 4.657 4.120 -0.002 0.000 0.286 115 V C 0.098 176.234 176.094 0.071 0.000 1.034 115 V CA -0.612 61.729 62.300 0.068 0.000 0.893 115 V CB 1.687 33.508 31.823 -0.004 0.000 0.982 115 V HN 0.913 nan 8.190 nan 0.000 0.452 116 S N 5.172 120.956 115.700 0.139 0.000 2.557 116 S HA 0.675 5.143 4.470 -0.002 0.000 0.291 116 S C -0.588 173.977 174.600 -0.059 0.000 1.116 116 S CA -0.387 57.842 58.200 0.049 0.000 0.992 116 S CB 1.822 65.195 63.200 0.290 0.000 1.028 116 S HN 0.678 nan 8.310 nan 0.000 0.484 117 I N 2.658 123.036 120.570 -0.321 0.000 2.648 117 I HA 0.706 4.875 4.170 -0.002 0.000 0.304 117 I C -1.864 173.911 176.117 -0.571 0.000 1.009 117 I CA -1.114 60.092 61.300 -0.156 0.000 1.114 117 I CB 1.094 39.159 38.000 0.108 0.000 1.293 117 I HN 0.564 nan 8.210 nan 0.000 0.449 118 F N 5.704 125.713 119.950 0.098 0.000 2.573 118 F HA 0.518 5.044 4.527 -0.002 0.000 0.316 118 F C -2.401 173.307 175.800 -0.153 0.000 1.148 118 F CA -2.005 55.961 58.000 -0.057 0.000 0.940 118 F CB 1.380 40.344 39.000 -0.061 0.000 1.214 118 F HN 0.232 nan 8.300 nan 0.000 0.448 119 P HA 0.258 nan 4.420 nan 0.000 0.274 119 P C -2.592 174.562 177.300 -0.244 0.000 1.256 119 P CA -1.196 61.577 63.100 -0.546 0.000 0.795 119 P CB 0.161 31.296 31.700 -0.942 0.000 1.038 120 P HA 0.065 nan 4.420 nan 0.000 0.272 120 P C -0.121 177.054 177.300 -0.209 0.000 1.223 120 P CA 0.025 62.940 63.100 -0.309 0.000 0.784 120 P CB 0.232 31.603 31.700 -0.548 0.000 0.923 121 S N 0.385 115.995 115.700 -0.150 0.000 2.645 121 S HA 0.182 4.650 4.470 -0.002 0.000 0.266 121 S C 1.208 175.752 174.600 -0.094 0.000 1.258 121 S CA -0.175 57.965 58.200 -0.101 0.000 0.990 121 S CB 0.435 63.589 63.200 -0.077 0.000 0.967 121 S HN 0.300 nan 8.310 nan 0.000 0.556 122 S N 0.863 116.526 115.700 -0.062 0.000 2.371 122 S HA -0.070 4.399 4.470 -0.002 0.000 0.224 122 S C 1.762 176.335 174.600 -0.046 0.000 1.029 122 S CA 1.391 59.564 58.200 -0.046 0.000 0.978 122 S CB -0.645 62.538 63.200 -0.028 0.000 0.833 122 S HN 0.823 nan 8.310 nan 0.000 0.466 123 E N 1.393 121.566 120.200 -0.045 0.000 2.118 123 E HA -0.209 4.139 4.350 -0.002 0.000 0.195 123 E C 2.138 178.708 176.600 -0.050 0.000 0.992 123 E CA 1.171 57.546 56.400 -0.041 0.000 0.804 123 E CB -0.161 29.515 29.700 -0.038 0.000 0.741 123 E HN 0.555 nan 8.360 nan 0.000 0.458 124 Q N 0.350 120.109 119.800 -0.069 0.000 2.083 124 Q HA -0.112 4.227 4.340 -0.002 0.000 0.198 124 Q C 2.130 178.081 176.000 -0.082 0.000 0.969 124 Q CA 0.890 56.644 55.803 -0.081 0.000 0.838 124 Q CB -0.040 28.633 28.738 -0.108 0.000 0.900 124 Q HN 0.302 nan 8.270 nan 0.000 0.436 125 L N 0.277 121.445 121.223 -0.091 0.000 2.079 125 L HA -0.201 4.137 4.340 -0.002 0.000 0.210 125 L C 2.330 179.177 176.870 -0.038 0.000 1.081 125 L CA 1.525 56.321 54.840 -0.074 0.000 0.752 125 L CB -0.518 41.505 42.059 -0.060 0.000 0.896 125 L HN 0.305 nan 8.230 nan 0.000 0.433 126 T N -1.360 113.173 114.554 -0.034 0.000 2.929 126 T HA -0.112 4.237 4.350 -0.002 0.000 0.271 126 T C 1.778 176.465 174.700 -0.022 0.000 1.085 126 T CA 1.321 63.408 62.100 -0.022 0.000 1.125 126 T CB -0.032 68.824 68.868 -0.021 0.000 0.874 126 T HN 0.268 nan 8.240 nan 0.000 0.494 127 S N -0.120 115.561 115.700 -0.031 0.000 2.605 127 S HA 0.388 4.857 4.470 -0.002 0.000 0.217 127 S C 1.732 176.317 174.600 -0.026 0.000 0.958 127 S CA 0.325 58.508 58.200 -0.028 0.000 0.919 127 S CB 0.218 63.398 63.200 -0.034 0.000 0.780 127 S HN 0.690 nan 8.310 nan 0.000 0.507 128 G N 1.034 109.819 108.800 -0.024 0.000 2.159 128 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.256 128 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.256 128 G C 0.218 175.102 174.900 -0.027 0.000 0.977 128 G CA -0.205 44.885 45.100 -0.017 0.000 0.652 128 G HN 0.838 nan 8.290 nan 0.000 0.531 129 G N -0.991 107.780 108.800 -0.049 0.000 2.454 129 G HA2 0.907 4.866 3.960 -0.002 0.000 0.329 129 G HA3 0.907 4.866 3.960 -0.002 0.000 0.329 129 G C -0.429 174.397 174.900 -0.124 0.000 1.177 129 G CA -0.102 44.956 45.100 -0.071 0.000 0.951 129 G HN 1.697 nan 8.290 nan 0.000 0.485 130 A N 0.599 123.323 122.820 -0.161 0.000 2.497 130 A HA 0.711 5.029 4.320 -0.002 0.000 0.280 130 A C -0.438 176.974 177.584 -0.286 0.000 1.065 130 A CA -0.453 51.404 52.037 -0.301 0.000 0.781 130 A CB 1.181 19.930 19.000 -0.419 0.000 1.289 130 A HN 0.798 nan 8.150 nan 0.000 0.415 131 S N 0.673 116.204 115.700 -0.282 0.000 2.503 131 S HA 0.700 5.169 4.470 -0.002 0.000 0.301 131 S C -0.343 174.110 174.600 -0.245 0.000 1.087 131 S CA -0.572 57.484 58.200 -0.241 0.000 1.042 131 S CB 1.751 64.846 63.200 -0.175 0.000 1.043 131 S HN 0.737 nan 8.310 nan 0.000 0.489 132 V N 3.173 122.936 119.914 -0.251 0.000 2.417 132 V HA 0.535 4.653 4.120 -0.002 0.000 0.291 132 V C -0.393 175.677 176.094 -0.039 0.000 1.024 132 V CA -0.655 61.578 62.300 -0.111 0.000 0.861 132 V CB 1.507 33.257 31.823 -0.121 0.000 0.985 132 V HN 0.682 nan 8.190 nan 0.000 0.436 133 V N 3.477 123.473 119.914 0.137 0.000 2.581 133 V HA 0.548 4.666 4.120 -0.002 0.000 0.303 133 V C -0.269 175.951 176.094 0.210 0.000 1.041 133 V CA -0.493 61.858 62.300 0.085 0.000 0.907 133 V CB 1.868 33.572 31.823 -0.198 0.000 0.994 133 V HN 1.010 nan 8.190 nan 0.000 0.442 134 c N 5.479 124.129 118.600 0.084 0.000 2.482 134 c HA 0.794 5.363 4.570 -0.002 0.000 0.317 134 c C -1.134 172.870 174.090 -0.144 0.000 1.197 134 c CA -0.591 55.736 56.329 -0.003 0.000 1.432 134 c CB 0.423 42.871 42.510 -0.103 0.000 2.062 134 c HN 0.688 nan 8.230 nan 0.000 0.471 135 F N 5.411 125.492 119.950 0.218 0.000 2.469 135 F HA 0.729 5.255 4.527 -0.002 0.000 0.332 135 F C -0.232 175.638 175.800 0.117 0.000 1.103 135 F CA -1.019 57.080 58.000 0.165 0.000 0.979 135 F CB 1.541 40.664 39.000 0.206 0.000 1.137 135 F HN 0.235 nan 8.300 nan 0.000 0.463 136 L N 4.728 126.147 121.223 0.327 0.000 2.366 136 L HA 0.432 4.770 4.340 -0.002 0.000 0.266 136 L C -0.644 176.476 176.870 0.417 0.000 1.010 136 L CA -0.382 54.597 54.840 0.231 0.000 0.879 136 L CB 0.580 42.664 42.059 0.041 0.000 1.228 136 L HN 0.441 nan 8.230 nan 0.000 0.439 137 N N 1.744 120.643 118.700 0.332 0.000 2.384 137 N HA 0.362 5.101 4.740 -0.002 0.000 0.301 137 N C -0.231 175.421 175.510 0.236 0.000 1.133 137 N CA -0.860 52.349 53.050 0.266 0.000 0.853 137 N CB 1.183 39.742 38.487 0.120 0.000 1.241 137 N HN 0.356 nan 8.380 nan 0.000 0.502 138 N N -0.287 118.462 118.700 0.082 0.000 2.688 138 N HA -0.216 4.523 4.740 -0.002 0.000 0.258 138 N C -1.154 174.415 175.510 0.099 0.000 1.016 138 N CA 0.717 53.774 53.050 0.013 0.000 0.747 138 N CB -1.516 36.985 38.487 0.023 0.000 0.895 138 N HN 0.459 nan 8.380 nan 0.000 0.543 139 F N -2.034 117.975 119.950 0.099 0.000 2.572 139 F HA 0.871 5.397 4.527 -0.002 0.000 0.342 139 F C -0.155 175.814 175.800 0.282 0.000 1.064 139 F CA -1.466 56.567 58.000 0.054 0.000 1.008 139 F CB 1.250 40.141 39.000 -0.183 0.000 1.303 139 F HN 0.027 nan 8.300 nan 0.000 0.492 140 Y N 0.388 120.935 120.300 0.411 0.000 2.457 140 Y HA 0.416 4.964 4.550 -0.002 0.000 0.322 140 Y C -3.078 173.120 175.900 0.496 0.000 1.218 140 Y CA -2.313 56.043 58.100 0.427 0.000 1.116 140 Y CB 1.736 40.341 38.460 0.242 0.000 1.335 140 Y HN 0.412 nan 8.280 nan 0.000 0.452 141 P HA 0.089 nan 4.420 nan 0.000 0.273 141 P C -0.173 177.053 177.300 -0.123 0.000 1.258 141 P CA 0.222 62.951 63.100 -0.618 0.000 0.802 141 P CB 0.575 32.063 31.700 -0.353 0.000 1.040 142 K N -0.584 119.558 120.400 -0.430 0.000 2.486 142 K HA 0.045 4.364 4.320 -0.002 0.000 0.194 142 K C -0.410 176.183 176.600 -0.013 0.000 1.033 142 K CA 0.713 56.749 56.287 -0.418 0.000 1.004 142 K CB -0.307 31.417 32.500 -1.293 0.000 0.798 142 K HN 0.293 nan 8.250 nan 0.000 0.495 143 D N 2.028 122.406 120.400 -0.037 0.000 2.312 143 D HA 0.269 4.907 4.640 -0.002 0.000 0.252 143 D C -0.329 175.991 176.300 0.033 0.000 1.150 143 D CA 0.096 54.068 54.000 -0.047 0.000 0.870 143 D CB 1.456 42.183 40.800 -0.122 0.000 1.153 143 D HN 0.228 nan 8.370 nan 0.000 0.457 144 I N 1.286 121.870 120.570 0.023 0.000 2.882 144 I HA 0.232 4.400 4.170 -0.002 0.000 0.298 144 I C -1.848 174.276 176.117 0.011 0.000 1.462 144 I CA -0.643 60.652 61.300 -0.007 0.000 1.000 144 I CB 2.433 40.294 38.000 -0.232 0.000 1.340 144 I HN 0.121 nan 8.210 nan 0.000 0.462 145 N N 2.911 121.601 118.700 -0.016 0.000 2.312 145 N HA 0.813 5.552 4.740 -0.002 0.000 0.296 145 N C -1.721 173.768 175.510 -0.035 0.000 1.193 145 N CA -0.361 52.695 53.050 0.009 0.000 0.773 145 N CB 2.678 41.163 38.487 -0.003 0.000 1.435 145 N HN 0.285 nan 8.380 nan 0.000 0.484 146 V N 0.500 120.399 119.914 -0.025 0.000 2.876 146 V HA 0.580 4.699 4.120 -0.002 0.000 0.312 146 V C -0.719 175.309 176.094 -0.109 0.000 1.085 146 V CA -0.758 61.470 62.300 -0.120 0.000 0.945 146 V CB 2.166 33.897 31.823 -0.152 0.000 1.017 146 V HN 0.576 nan 8.190 nan 0.000 0.428 147 K N 2.152 122.427 120.400 -0.209 0.000 2.501 147 K HA 0.475 4.793 4.320 -0.002 0.000 0.252 147 K C -2.179 174.289 176.600 -0.220 0.000 0.934 147 K CA -0.565 55.650 56.287 -0.119 0.000 0.797 147 K CB 1.884 34.347 32.500 -0.062 0.000 1.270 147 K HN 0.621 nan 8.250 nan 0.000 0.431 148 W N 3.332 124.626 121.300 -0.009 0.000 2.469 148 W HA 0.445 5.103 4.660 -0.003 0.000 0.320 148 W C -0.260 176.231 176.519 -0.047 0.000 1.086 148 W CA -0.517 56.820 57.345 -0.014 0.000 1.211 148 W CB 1.544 31.009 29.460 0.009 0.000 1.298 148 W HN 0.226 nan 8.180 nan 0.000 0.525 149 K N 4.194 124.693 120.400 0.166 0.000 2.471 149 K HA 0.555 4.873 4.320 -0.002 0.000 0.252 149 K C -1.055 175.502 176.600 -0.071 0.000 0.938 149 K CA -0.771 55.526 56.287 0.017 0.000 0.796 149 K CB 2.072 34.549 32.500 -0.037 0.000 1.161 149 K HN 0.359 nan 8.250 nan 0.000 0.425 150 I N 2.814 123.267 120.570 -0.195 0.000 2.382 150 I HA 0.122 4.291 4.170 -0.002 0.000 0.286 150 I C -0.501 175.389 176.117 -0.379 0.000 1.002 150 I CA -0.513 60.521 61.300 -0.444 0.000 1.135 150 I CB 1.594 39.246 38.000 -0.581 0.000 1.288 150 I HN 0.676 nan 8.210 nan 0.000 0.448 151 D N 5.573 125.771 120.400 -0.337 0.000 2.708 151 D HA -0.204 4.435 4.640 -0.002 0.000 0.236 151 D C 1.125 177.340 176.300 -0.142 0.000 1.146 151 D CA 1.654 55.533 54.000 -0.201 0.000 0.662 151 D CB -0.753 39.959 40.800 -0.147 0.000 1.059 151 D HN 1.150 nan 8.370 nan 0.000 0.428 152 G N -1.192 107.529 108.800 -0.131 0.000 2.383 152 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.229 152 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.229 152 G C 0.354 175.206 174.900 -0.081 0.000 1.089 152 G CA 0.714 45.760 45.100 -0.090 0.000 0.640 152 G HN 1.264 nan 8.290 nan 0.000 0.510 153 S N 0.760 116.401 115.700 -0.098 0.000 2.525 153 S HA 0.602 5.071 4.470 -0.002 0.000 0.278 153 S C 0.023 174.583 174.600 -0.066 0.000 1.234 153 S CA 0.367 58.522 58.200 -0.075 0.000 1.058 153 S CB 2.267 65.421 63.200 -0.077 0.000 0.983 153 S HN 0.803 nan 8.310 nan 0.000 0.495 154 E N 1.183 121.365 120.200 -0.031 0.000 2.442 154 E HA 0.073 4.422 4.350 -0.002 0.000 0.262 154 E C -0.207 176.399 176.600 0.011 0.000 1.004 154 E CA -0.305 56.098 56.400 0.004 0.000 0.928 154 E CB 0.473 30.180 29.700 0.013 0.000 0.937 154 E HN 0.596 nan 8.360 nan 0.000 0.446 155 R N 2.978 123.514 120.500 0.060 0.000 2.437 155 R HA 0.166 4.505 4.340 -0.002 0.000 0.310 155 R C -0.091 176.265 176.300 0.094 0.000 0.955 155 R CA -0.056 56.074 56.100 0.050 0.000 0.851 155 R CB 1.178 31.500 30.300 0.035 0.000 1.161 155 R HN 0.697 nan 8.270 nan 0.000 0.446 156 Q N 1.672 121.506 119.800 0.057 0.000 2.391 156 Q HA 0.279 4.618 4.340 -0.002 0.000 0.243 156 Q C -0.283 175.743 176.000 0.044 0.000 0.874 156 Q CA -0.082 55.763 55.803 0.070 0.000 0.950 156 Q CB 0.615 29.387 28.738 0.057 0.000 1.103 156 Q HN 0.568 nan 8.270 nan 0.000 0.544 157 N N 0.422 119.132 118.700 0.017 0.000 2.529 157 N HA 0.194 4.933 4.740 -0.002 0.000 0.278 157 N C 0.489 175.983 175.510 -0.027 0.000 1.146 157 N CA 0.972 54.024 53.050 0.003 0.000 0.980 157 N CB 1.423 39.912 38.487 0.003 0.000 1.124 157 N HN 0.375 nan 8.380 nan 0.000 0.458 158 G N 0.119 108.902 108.800 -0.029 0.000 2.132 158 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.234 158 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.234 158 G C -0.342 174.499 174.900 -0.097 0.000 0.989 158 G CA -0.246 44.817 45.100 -0.062 0.000 0.676 158 G HN 0.438 nan 8.290 nan 0.000 0.522 159 V N 1.597 121.479 119.914 -0.053 0.000 2.370 159 V HA 0.649 4.768 4.120 -0.002 0.000 0.283 159 V C 0.528 176.629 176.094 0.011 0.000 1.023 159 V CA -0.607 61.673 62.300 -0.033 0.000 0.857 159 V CB 1.641 33.507 31.823 0.070 0.000 0.985 159 V HN 0.299 nan 8.190 nan 0.000 0.443 160 L N 5.449 126.667 121.223 -0.009 0.000 2.333 160 L HA 0.613 4.952 4.340 -0.002 0.000 0.280 160 L C -0.457 176.377 176.870 -0.059 0.000 1.004 160 L CA -0.519 54.310 54.840 -0.017 0.000 0.820 160 L CB 1.770 43.811 42.059 -0.030 0.000 1.247 160 L HN 0.568 nan 8.230 nan 0.000 0.416 161 N N 1.513 120.130 118.700 -0.139 0.000 2.370 161 N HA 0.506 5.244 4.740 -0.002 0.000 0.303 161 N C -1.001 174.071 175.510 -0.729 0.000 1.103 161 N CA -0.355 52.430 53.050 -0.442 0.000 0.848 161 N CB 2.383 40.549 38.487 -0.536 0.000 1.235 161 N HN 0.455 nan 8.380 nan 0.000 0.496 162 S N 0.953 116.141 115.700 -0.853 0.000 2.540 162 S HA 0.674 5.142 4.470 -0.002 0.000 0.275 162 S C -1.845 172.405 174.600 -0.583 0.000 1.123 162 S CA -0.733 57.138 58.200 -0.549 0.000 0.907 162 S CB 0.786 63.889 63.200 -0.161 0.000 1.081 162 S HN 0.425 nan 8.310 nan 0.000 0.476 163 W N 3.177 124.557 121.300 0.133 0.000 2.739 163 W HA 0.347 5.005 4.660 -0.003 0.000 0.331 163 W C 0.246 176.844 176.519 0.130 0.000 1.049 163 W CA -0.798 56.641 57.345 0.156 0.000 1.234 163 W CB 1.540 31.090 29.460 0.150 0.000 1.404 163 W HN 0.789 nan 8.180 nan 0.000 0.477 164 T N -1.197 113.547 114.554 0.316 0.000 2.874 164 T HA 0.259 4.608 4.350 -0.002 0.000 0.281 164 T C 0.061 174.902 174.700 0.235 0.000 0.994 164 T CA -0.547 61.674 62.100 0.202 0.000 1.015 164 T CB 1.702 70.632 68.868 0.104 0.000 1.028 164 T HN 0.175 nan 8.240 nan 0.000 0.523 165 D N 0.529 121.017 120.400 0.148 0.000 2.383 165 D HA 0.133 4.772 4.640 -0.002 0.000 0.248 165 D C 0.366 176.661 176.300 -0.008 0.000 1.170 165 D CA -0.352 53.734 54.000 0.144 0.000 0.977 165 D CB 0.510 41.359 40.800 0.081 0.000 1.120 165 D HN 0.728 nan 8.370 nan 0.000 0.481 166 Q N 0.841 120.560 119.800 -0.134 0.000 2.283 166 Q HA -0.083 4.256 4.340 -0.002 0.000 0.301 166 Q C -0.573 175.251 176.000 -0.293 0.000 1.063 166 Q CA 0.122 55.591 55.803 -0.556 0.000 0.952 166 Q CB 0.382 28.867 28.738 -0.422 0.000 1.166 166 Q HN 0.275 nan 8.270 nan 0.000 0.381 167 D N 1.406 121.617 120.400 -0.314 0.000 2.455 167 D HA -0.059 4.580 4.640 -0.002 0.000 0.241 167 D C 0.783 177.002 176.300 -0.134 0.000 1.138 167 D CA 0.739 54.632 54.000 -0.178 0.000 0.877 167 D CB 0.863 41.565 40.800 -0.163 0.000 1.187 167 D HN 0.593 nan 8.370 nan 0.000 0.451 168 S N 2.453 118.099 115.700 -0.089 0.000 2.489 168 S HA -0.080 4.389 4.470 -0.002 0.000 0.228 168 S C 1.286 175.853 174.600 -0.055 0.000 0.995 168 S CA 0.557 58.718 58.200 -0.064 0.000 0.934 168 S CB 0.053 63.226 63.200 -0.046 0.000 0.771 168 S HN 0.442 nan 8.310 nan 0.000 0.522 169 K N 1.633 121.998 120.400 -0.060 0.000 2.190 169 K HA 0.127 4.446 4.320 -0.002 0.000 0.202 169 K C 1.391 177.956 176.600 -0.058 0.000 1.045 169 K CA 1.069 57.327 56.287 -0.049 0.000 0.976 169 K CB 0.008 32.483 32.500 -0.041 0.000 0.849 169 K HN 0.505 nan 8.250 nan 0.000 0.468 170 D N -0.748 119.608 120.400 -0.074 0.000 2.431 170 D HA 0.082 4.720 4.640 -0.002 0.000 0.213 170 D C -0.456 175.777 176.300 -0.112 0.000 1.130 170 D CA -0.010 53.942 54.000 -0.080 0.000 0.834 170 D CB 0.379 41.141 40.800 -0.063 0.000 0.985 170 D HN -0.075 nan 8.370 nan 0.000 0.504 171 S N -0.318 115.301 115.700 -0.135 0.000 3.473 171 S HA -0.179 4.289 4.470 -0.002 0.000 0.339 171 S C 0.600 175.074 174.600 -0.209 0.000 1.148 171 S CA 1.165 59.258 58.200 -0.177 0.000 0.969 171 S CB -2.515 60.597 63.200 -0.146 0.000 0.936 171 S HN 0.830 nan 8.310 nan 0.000 0.530 172 T N -1.559 112.862 114.554 -0.222 0.000 2.923 172 T HA 0.757 5.105 4.350 -0.002 0.000 0.281 172 T C -0.300 174.100 174.700 -0.501 0.000 0.995 172 T CA -0.659 61.323 62.100 -0.196 0.000 0.985 172 T CB 0.970 69.779 68.868 -0.099 0.000 1.114 172 T HN 0.161 nan 8.240 nan 0.000 0.548 173 Y N -0.803 119.250 120.300 -0.413 0.000 2.562 173 Y HA 0.672 5.221 4.550 -0.002 0.000 0.343 173 Y C 0.457 175.814 175.900 -0.905 0.000 1.025 173 Y CA -0.787 56.957 58.100 -0.592 0.000 1.082 173 Y CB 2.648 40.713 38.460 -0.658 0.000 1.264 173 Y HN 0.785 nan 8.280 nan 0.000 0.478 174 S N 2.254 117.839 115.700 -0.192 0.000 2.627 174 S HA 0.735 5.204 4.470 -0.002 0.000 0.283 174 S C -1.392 173.456 174.600 0.414 0.000 1.127 174 S CA -0.918 57.361 58.200 0.132 0.000 0.863 174 S CB 2.130 65.380 63.200 0.083 0.000 1.121 174 S HN 0.651 nan 8.310 nan 0.000 0.479 175 M N 1.754 121.644 119.600 0.483 0.000 2.470 175 M HA 0.622 5.100 4.480 -0.002 0.000 0.285 175 M C -1.723 174.691 176.300 0.191 0.000 1.213 175 M CA -0.284 55.172 55.300 0.261 0.000 0.901 175 M CB 2.111 34.893 32.600 0.303 0.000 1.718 175 M HN 0.621 nan 8.290 nan 0.000 0.469 176 S N 1.987 117.704 115.700 0.028 0.000 2.532 176 S HA 0.688 5.156 4.470 -0.002 0.000 0.299 176 S C -1.545 173.024 174.600 -0.052 0.000 1.105 176 S CA -0.439 57.828 58.200 0.112 0.000 1.018 176 S CB 1.791 65.118 63.200 0.212 0.000 1.021 176 S HN 0.722 nan 8.310 nan 0.000 0.483 177 S N 3.189 118.903 115.700 0.022 0.000 2.552 177 S HA 0.671 5.140 4.470 -0.002 0.000 0.314 177 S C -1.038 173.704 174.600 0.237 0.000 1.099 177 S CA -0.378 57.903 58.200 0.136 0.000 1.070 177 S CB 1.091 64.433 63.200 0.237 0.000 0.998 177 S HN 0.741 nan 8.310 nan 0.000 0.474 178 T N 5.308 119.922 114.554 0.099 0.000 2.791 178 T HA 0.419 4.768 4.350 -0.002 0.000 0.288 178 T C -0.912 173.670 174.700 -0.197 0.000 0.999 178 T CA -0.398 61.681 62.100 -0.035 0.000 0.952 178 T CB 0.932 69.758 68.868 -0.070 0.000 0.938 178 T HN 0.514 nan 8.240 nan 0.000 0.444 179 L N 4.268 125.197 121.223 -0.490 0.000 2.265 179 L HA 0.586 4.925 4.340 -0.002 0.000 0.289 179 L C -0.301 176.342 176.870 -0.379 0.000 1.033 179 L CA 0.211 54.661 54.840 -0.650 0.000 0.814 179 L CB 0.852 42.097 42.059 -1.356 0.000 1.203 179 L HN 0.532 nan 8.230 nan 0.000 0.423 180 T N 6.578 120.989 114.554 -0.239 0.000 2.779 180 T HA 0.696 5.044 4.350 -0.002 0.000 0.280 180 T C -0.310 174.327 174.700 -0.106 0.000 0.987 180 T CA -0.281 61.722 62.100 -0.162 0.000 0.966 180 T CB 0.904 69.701 68.868 -0.119 0.000 0.933 180 T HN 0.474 nan 8.240 nan 0.000 0.442 181 L N 1.786 122.964 121.223 -0.074 0.000 2.303 181 L HA 0.640 4.978 4.340 -0.002 0.000 0.256 181 L C 0.894 177.765 176.870 0.002 0.000 1.034 181 L CA -1.336 53.502 54.840 -0.002 0.000 0.832 181 L CB 2.072 44.182 42.059 0.084 0.000 1.403 181 L HN 0.647 nan 8.230 nan 0.000 0.419 182 T N -3.151 111.424 114.554 0.034 0.000 2.766 182 T HA 0.104 4.452 4.350 -0.002 0.000 0.295 182 T C 0.833 175.569 174.700 0.061 0.000 1.024 182 T CA -0.417 61.700 62.100 0.028 0.000 1.018 182 T CB 1.118 70.006 68.868 0.034 0.000 1.002 182 T HN 0.725 nan 8.240 nan 0.000 0.532 183 K N 0.247 120.673 120.400 0.043 0.000 2.097 183 K HA -0.166 4.153 4.320 -0.002 0.000 0.206 183 K C 1.400 178.083 176.600 0.138 0.000 1.049 183 K CA 1.711 58.045 56.287 0.078 0.000 0.933 183 K CB -0.252 32.271 32.500 0.039 0.000 0.717 183 K HN 0.617 nan 8.250 nan 0.000 0.442 184 D N 0.800 121.253 120.400 0.089 0.000 2.149 184 D HA -0.124 4.515 4.640 -0.002 0.000 0.201 184 D C 1.654 178.004 176.300 0.084 0.000 0.972 184 D CA 1.057 55.101 54.000 0.073 0.000 0.835 184 D CB 0.012 40.835 40.800 0.040 0.000 0.966 184 D HN 0.419 nan 8.370 nan 0.000 0.476 185 E N -0.160 120.110 120.200 0.116 0.000 2.106 185 E HA -0.185 4.164 4.350 -0.002 0.000 0.192 185 E C 1.945 178.695 176.600 0.250 0.000 0.984 185 E CA 0.497 56.987 56.400 0.150 0.000 0.806 185 E CB -0.162 29.633 29.700 0.159 0.000 0.750 185 E HN 0.313 nan 8.360 nan 0.000 0.458 186 Y N 2.156 122.545 120.300 0.149 0.000 2.181 186 Y HA -0.182 4.366 4.550 -0.002 0.000 0.288 186 Y C 1.563 177.599 175.900 0.227 0.000 1.146 186 Y CA 1.634 59.867 58.100 0.222 0.000 1.164 186 Y CB 0.082 38.581 38.460 0.064 0.000 0.982 186 Y HN -0.048 nan 8.280 nan 0.000 0.515 187 E N -0.383 119.851 120.200 0.057 0.000 2.511 187 E HA -0.077 4.272 4.350 -0.002 0.000 0.196 187 E C 1.687 178.217 176.600 -0.117 0.000 1.066 187 E CA 0.088 56.453 56.400 -0.058 0.000 0.871 187 E CB 0.019 29.744 29.700 0.042 0.000 0.863 187 E HN 0.356 nan 8.360 nan 0.000 0.520 188 R N 0.049 120.435 120.500 -0.190 0.000 2.317 188 R HA 0.083 4.421 4.340 -0.002 0.000 0.208 188 R C 0.211 176.081 176.300 -0.717 0.000 0.914 188 R CA 0.416 56.266 56.100 -0.417 0.000 1.060 188 R CB 0.332 30.339 30.300 -0.488 0.000 1.015 188 R HN 0.115 nan 8.270 nan 0.000 0.498 189 H N -2.605 116.415 119.070 -0.084 0.000 2.907 189 H HA 0.207 4.762 4.556 -0.002 0.000 0.361 189 H C -0.159 175.083 175.328 -0.143 0.000 1.194 189 H CA -0.729 55.230 56.048 -0.149 0.000 1.152 189 H CB 1.837 31.444 29.762 -0.259 0.000 1.867 189 H HN -0.142 nan 8.280 nan 0.000 0.561 190 N N -0.523 118.153 118.700 -0.040 0.000 2.612 190 N HA -0.044 4.694 4.740 -0.002 0.000 0.224 190 N C -0.145 175.324 175.510 -0.068 0.000 1.051 190 N CA 0.231 53.266 53.050 -0.026 0.000 0.889 190 N CB 0.752 39.227 38.487 -0.019 0.000 1.449 190 N HN 0.287 nan 8.380 nan 0.000 0.442 191 S N -0.175 115.399 115.700 -0.209 0.000 2.438 191 S HA 0.369 4.837 4.470 -0.002 0.000 0.293 191 S C -1.611 172.675 174.600 -0.522 0.000 1.141 191 S CA -0.398 57.646 58.200 -0.260 0.000 1.080 191 S CB -0.105 62.989 63.200 -0.175 0.000 0.978 191 S HN 0.249 nan 8.310 nan 0.000 0.479 192 Y N 2.573 122.606 120.300 -0.446 0.000 2.328 192 Y HA 0.400 4.949 4.550 -0.002 0.000 0.336 192 Y C 0.653 176.392 175.900 -0.268 0.000 0.960 192 Y CA -0.579 57.289 58.100 -0.386 0.000 1.134 192 Y CB 2.032 40.098 38.460 -0.656 0.000 1.166 192 Y HN 0.437 nan 8.280 nan 0.000 0.464 193 T N 2.807 117.379 114.554 0.031 0.000 2.863 193 T HA 0.348 4.697 4.350 -0.002 0.000 0.285 193 T C -1.259 173.389 174.700 -0.086 0.000 1.009 193 T CA -0.542 61.547 62.100 -0.018 0.000 0.989 193 T CB 1.204 70.030 68.868 -0.069 0.000 1.004 193 T HN 0.716 nan 8.240 nan 0.000 0.455 194 c N 3.514 121.961 118.600 -0.254 0.000 2.298 194 c HA 0.631 5.200 4.570 -0.002 0.000 0.323 194 c C -0.158 173.725 174.090 -0.346 0.000 1.284 194 c CA -0.464 55.515 56.329 -0.583 0.000 1.577 194 c CB -0.462 41.690 42.510 -0.597 0.000 2.249 194 c HN 0.997 nan 8.230 nan 0.000 0.497 195 E N 3.447 123.440 120.200 -0.345 0.000 2.165 195 E HA 0.656 5.005 4.350 -0.002 0.000 0.266 195 E C -0.764 175.720 176.600 -0.192 0.000 0.889 195 E CA -0.183 56.093 56.400 -0.206 0.000 0.756 195 E CB 1.579 31.189 29.700 -0.150 0.000 1.131 195 E HN 0.880 nan 8.360 nan 0.000 0.411 196 A N 3.419 126.152 122.820 -0.146 0.000 2.304 196 A HA 0.503 4.822 4.320 -0.002 0.000 0.314 196 A C -0.502 177.037 177.584 -0.076 0.000 1.187 196 A CA -0.588 51.373 52.037 -0.128 0.000 0.810 196 A CB 1.341 20.253 19.000 -0.146 0.000 1.183 196 A HN 0.522 nan 8.150 nan 0.000 0.487 197 T N 3.357 117.877 114.554 -0.057 0.000 2.758 197 T HA 0.501 4.850 4.350 -0.002 0.000 0.285 197 T C -0.502 174.211 174.700 0.021 0.000 0.981 197 T CA -0.034 62.053 62.100 -0.021 0.000 0.965 197 T CB 0.256 69.105 68.868 -0.031 0.000 0.927 197 T HN 0.713 nan 8.240 nan 0.000 0.448 198 H N 1.733 120.755 119.070 -0.079 0.000 2.928 198 H HA 0.332 4.886 4.556 -0.002 0.000 0.371 198 H C 0.830 176.141 175.328 -0.028 0.000 1.186 198 H CA -0.741 55.264 56.048 -0.072 0.000 1.134 198 H CB 2.018 31.727 29.762 -0.088 0.000 1.824 198 H HN 0.582 nan 8.280 nan 0.000 0.554 199 K N 0.751 120.789 120.400 -0.603 0.000 2.113 199 K HA -0.131 4.188 4.320 -0.002 0.000 0.208 199 K C 1.182 177.731 176.600 -0.085 0.000 1.047 199 K CA 2.140 58.232 56.287 -0.326 0.000 0.928 199 K CB -0.206 32.051 32.500 -0.406 0.000 0.716 199 K HN 0.636 nan 8.250 nan 0.000 0.446 200 T N -1.786 112.827 114.554 0.098 0.000 3.308 200 T HA 0.037 4.385 4.350 -0.002 0.000 0.255 200 T C 0.367 175.140 174.700 0.121 0.000 1.162 200 T CA 0.134 62.346 62.100 0.187 0.000 1.031 200 T CB -0.036 69.024 68.868 0.320 0.000 0.973 200 T HN 0.099 nan 8.240 nan 0.000 0.544 201 S N 0.007 115.755 115.700 0.079 0.000 2.582 201 S HA 0.382 4.850 4.470 -0.002 0.000 0.287 201 S C 0.951 175.563 174.600 0.021 0.000 1.146 201 S CA -0.021 58.208 58.200 0.049 0.000 0.941 201 S CB 1.175 64.408 63.200 0.055 0.000 1.115 201 S HN 0.413 nan 8.310 nan 0.000 0.458 202 T N 1.406 115.965 114.554 0.010 0.000 2.737 202 T HA 0.047 4.396 4.350 -0.002 0.000 0.265 202 T C 0.963 175.660 174.700 -0.005 0.000 1.038 202 T CA 1.361 63.460 62.100 -0.002 0.000 1.144 202 T CB -0.723 68.144 68.868 -0.002 0.000 0.866 202 T HN 1.027 nan 8.240 nan 0.000 0.434 203 S N 3.518 119.216 115.700 -0.002 0.000 2.525 203 S HA 0.541 5.009 4.470 -0.002 0.000 0.278 203 S C -2.556 172.039 174.600 -0.009 0.000 1.234 203 S CA -1.684 56.512 58.200 -0.008 0.000 1.058 203 S CB 0.994 64.189 63.200 -0.008 0.000 0.983 203 S HN 0.392 nan 8.310 nan 0.000 0.495 204 P HA 0.185 nan 4.420 nan 0.000 0.269 204 P C -0.453 176.828 177.300 -0.032 0.000 1.209 204 P CA -0.315 62.768 63.100 -0.028 0.000 0.776 204 P CB 0.430 32.104 31.700 -0.044 0.000 0.876 205 I N 1.493 122.040 120.570 -0.038 0.000 2.519 205 I HA 0.249 4.418 4.170 -0.002 0.000 0.287 205 I C 0.370 176.449 176.117 -0.062 0.000 1.047 205 I CA -0.697 60.579 61.300 -0.040 0.000 1.381 205 I CB 1.083 39.061 38.000 -0.037 0.000 1.417 205 I HN 0.055 nan 8.210 nan 0.000 0.540 206 V N 5.867 125.748 119.914 -0.054 0.000 2.735 206 V HA 0.551 4.669 4.120 -0.002 0.000 0.310 206 V C -0.225 175.837 176.094 -0.053 0.000 1.061 206 V CA -0.848 61.412 62.300 -0.068 0.000 0.913 206 V CB 2.167 33.955 31.823 -0.058 0.000 1.005 206 V HN 0.603 nan 8.190 nan 0.000 0.428 207 K N 1.758 122.121 120.400 -0.062 0.000 2.469 207 K HA 0.868 5.187 4.320 -0.002 0.000 0.254 207 K C -0.759 175.832 176.600 -0.015 0.000 0.939 207 K CA -0.481 55.787 56.287 -0.032 0.000 0.812 207 K CB 2.271 34.747 32.500 -0.039 0.000 1.301 207 K HN 0.788 nan 8.250 nan 0.000 0.433 208 S N 1.035 116.754 115.700 0.032 0.000 2.636 208 S HA 0.816 5.284 4.470 -0.002 0.000 0.268 208 S C -1.986 172.708 174.600 0.156 0.000 1.159 208 S CA -0.769 57.454 58.200 0.038 0.000 0.815 208 S CB 0.729 63.910 63.200 -0.032 0.000 1.130 208 S HN 0.461 nan 8.310 nan 0.000 0.471 209 F N 0.502 120.513 119.950 0.101 0.000 2.654 209 F HA 0.776 5.302 4.527 -0.002 0.000 0.308 209 F C -1.368 174.516 175.800 0.141 0.000 1.108 209 F CA -0.985 57.072 58.000 0.096 0.000 0.957 209 F CB 0.671 39.722 39.000 0.085 0.000 1.309 209 F HN 0.430 nan 8.300 nan 0.000 0.446 210 N N 2.062 120.956 118.700 0.323 0.000 2.399 210 N HA 0.403 5.142 4.740 -0.002 0.000 0.295 210 N C -0.409 175.310 175.510 0.349 0.000 1.048 210 N CA -0.833 52.343 53.050 0.210 0.000 0.886 210 N CB 1.551 40.108 38.487 0.117 0.000 1.185 210 N HN 0.619 nan 8.380 nan 0.000 0.487 211 R N 0.000 120.669 120.500 0.281 0.000 2.786 211 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 211 R CA 0.000 56.256 56.100 0.260 0.000 0.921 211 R CB 0.000 30.346 30.300 0.076 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535