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 1u4g_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEAGGPGGNQ KIGKYTYGSD YGPLIVNDRc EMDDGNVITV DMNSSTDDSK DATA SEQUENCE TTPFRFAcPT NTYKQVNGAY SPLNDAHFFG GVVFKLYRDW FGTSPLTHKL DATA SEQUENCE YMKVHYGRSV ENAYWDGTAM LFGDGATMFY PLVSLDVAAH EVSHGFTEQN DATA SEQUENCE SGLIYRGQSG GMNEAFSDMA GEAAEFYMRG KNDFLIGYDI KKGSGALRYM DATA SEQUENCE DQPSRDGRSI DNASQYYNGI DVHHSSGVYN RAFYLLANSP GWDTRKAFEV DATA SEQUENCE FVDANRYYWT ATSNYNSGAC GVIRSAQNRN YSAADVTRAF STVGVTCP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 E N -0.005 120.233 120.200 0.065 0.000 2.179 2 E HA 0.653 4.999 4.350 -0.007 0.000 0.275 2 E C -0.032 176.642 176.600 0.124 0.000 0.945 2 E CA -0.385 56.075 56.400 0.101 0.000 0.792 2 E CB 2.089 31.846 29.700 0.095 0.000 1.125 2 E HN 1.046 nan 8.360 nan 0.000 0.397 3 A N 1.933 124.861 122.820 0.179 0.000 2.483 3 A HA 0.951 5.267 4.320 -0.007 0.000 0.286 3 A C -0.400 177.317 177.584 0.222 0.000 1.207 3 A CA -0.236 51.945 52.037 0.241 0.000 0.764 3 A CB 2.008 21.259 19.000 0.418 0.000 1.341 3 A HN 0.633 nan 8.150 nan 0.000 0.428 4 G N -2.256 106.672 108.800 0.214 0.000 2.788 4 G HA2 0.874 4.830 3.960 -0.007 0.000 0.293 4 G HA3 0.874 4.830 3.960 -0.007 0.000 0.293 4 G C -0.315 174.667 174.900 0.136 0.000 1.392 4 G CA -0.112 45.099 45.100 0.184 0.000 0.810 4 G HN 2.246 nan 8.290 nan 0.000 0.508 5 G N -0.979 107.908 108.800 0.146 0.000 2.352 5 G HA2 0.536 4.492 3.960 -0.007 0.000 0.302 5 G HA3 0.536 4.492 3.960 -0.007 0.000 0.302 5 G C -3.407 171.553 174.900 0.100 0.000 1.370 5 G CA -0.211 44.939 45.100 0.083 0.000 0.918 5 G HN 0.650 nan 8.290 nan 0.000 0.610 6 P HA 0.538 nan 4.420 nan 0.000 0.274 6 P C 0.337 177.607 177.300 -0.050 0.000 1.246 6 P CA 0.464 63.519 63.100 -0.075 0.000 0.795 6 P CB 1.790 33.426 31.700 -0.106 0.000 1.006 7 G N -1.927 106.681 108.800 -0.321 0.000 2.649 7 G HA2 0.637 4.593 3.960 -0.007 0.000 0.290 7 G HA3 0.637 4.593 3.960 -0.007 0.000 0.290 7 G C -0.502 173.856 174.900 -0.903 0.000 1.426 7 G CA -0.179 44.677 45.100 -0.407 0.000 0.794 7 G HN 0.807 nan 8.290 nan 0.000 0.483 8 G N -0.179 108.277 108.800 -0.573 0.000 2.627 8 G HA2 0.420 4.376 3.960 -0.007 0.000 0.214 8 G HA3 0.420 4.376 3.960 -0.007 0.000 0.214 8 G C -0.545 174.269 174.900 -0.143 0.000 1.331 8 G CA 0.638 45.548 45.100 -0.315 0.000 0.891 8 G HN 2.479 nan 8.290 nan 0.000 0.539 9 N N -2.572 116.027 118.700 -0.168 0.000 3.106 9 N HA 0.410 5.146 4.740 -0.007 0.000 0.253 9 N C 0.748 176.039 175.510 -0.364 0.000 1.506 9 N CA 0.028 52.752 53.050 -0.543 0.000 0.876 9 N CB 0.299 38.408 38.487 -0.630 0.000 1.452 9 N HN 0.631 nan 8.380 nan 0.000 0.542 10 Q N -0.407 119.081 119.800 -0.521 0.000 2.181 10 Q HA -0.161 4.175 4.340 -0.007 0.000 0.205 10 Q C 1.253 177.153 176.000 -0.166 0.000 0.980 10 Q CA 1.586 57.257 55.803 -0.219 0.000 0.862 10 Q CB -0.070 28.590 28.738 -0.130 0.000 0.905 10 Q HN 0.649 nan 8.270 nan 0.000 0.429 11 K N 1.044 121.230 120.400 -0.356 0.000 2.021 11 K HA -0.096 4.220 4.320 -0.007 0.000 0.205 11 K C 1.960 178.547 176.600 -0.022 0.000 1.047 11 K CA 1.158 57.358 56.287 -0.144 0.000 0.943 11 K CB 0.022 32.426 32.500 -0.161 0.000 0.725 11 K HN 0.324 nan 8.250 nan 0.000 0.439 12 I N -2.534 118.029 120.570 -0.012 0.000 3.603 12 I HA 0.310 4.476 4.170 -0.007 0.000 0.297 12 I C 0.538 176.745 176.117 0.150 0.000 1.269 12 I CA 0.169 61.542 61.300 0.122 0.000 1.361 12 I CB 0.172 38.281 38.000 0.182 0.000 1.063 12 I HN 0.241 nan 8.210 nan 0.000 0.448 13 G N 2.164 111.032 108.800 0.114 0.000 2.662 13 G HA2 -0.164 3.792 3.960 -0.007 0.000 0.686 13 G HA3 -0.164 3.792 3.960 -0.007 0.000 0.686 13 G C -0.902 174.075 174.900 0.128 0.000 1.271 13 G CA -0.427 44.751 45.100 0.131 0.000 0.816 13 G HN 0.508 nan 8.290 nan 0.000 0.608 14 K N 0.179 120.561 120.400 -0.029 0.000 2.130 14 K HA 0.754 5.070 4.320 -0.007 0.000 0.268 14 K C -0.171 176.296 176.600 -0.222 0.000 0.983 14 K CA -0.818 55.258 56.287 -0.350 0.000 0.893 14 K CB 0.771 32.755 32.500 -0.861 0.000 1.066 14 K HN 0.898 nan 8.250 nan 0.000 0.450 15 Y N -1.585 118.624 120.300 -0.152 0.000 2.677 15 Y HA 0.523 5.069 4.550 -0.007 0.000 0.334 15 Y C -1.095 174.655 175.900 -0.249 0.000 1.154 15 Y CA -1.200 56.791 58.100 -0.181 0.000 1.070 15 Y CB 1.405 39.808 38.460 -0.096 0.000 1.294 15 Y HN 0.317 nan 8.280 nan 0.000 0.475 16 T N 1.194 115.738 114.554 -0.018 0.000 2.841 16 T HA 0.376 4.722 4.350 -0.007 0.000 0.285 16 T C -1.397 173.241 174.700 -0.104 0.000 0.991 16 T CA -0.663 61.385 62.100 -0.086 0.000 0.966 16 T CB 0.312 69.141 68.868 -0.064 0.000 0.962 16 T HN 0.520 nan 8.240 nan 0.000 0.438 17 Y N 1.506 121.847 120.300 0.067 0.000 2.465 17 Y HA 0.399 4.945 4.550 -0.007 0.000 0.331 17 Y C 1.625 177.540 175.900 0.025 0.000 1.102 17 Y CA 1.057 59.158 58.100 0.002 0.000 1.358 17 Y CB 0.756 39.181 38.460 -0.058 0.000 1.213 17 Y HN 1.040 nan 8.280 nan 0.000 0.525 18 G N 0.884 109.786 108.800 0.171 0.000 2.195 18 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.224 18 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.224 18 G C 0.730 175.662 174.900 0.053 0.000 0.990 18 G CA 0.505 45.676 45.100 0.119 0.000 0.639 18 G HN 0.705 nan 8.290 nan 0.000 0.514 19 S N -0.978 114.728 115.700 0.009 0.000 3.829 19 S HA 0.199 4.665 4.470 -0.007 0.000 0.201 19 S C 1.360 175.890 174.600 -0.116 0.000 1.005 19 S CA 1.178 59.352 58.200 -0.043 0.000 0.935 19 S CB 0.055 63.225 63.200 -0.050 0.000 1.181 19 S HN 0.117 nan 8.310 nan 0.000 0.622 20 D N -0.300 119.978 120.400 -0.203 0.000 2.234 20 D HA 0.146 4.782 4.640 -0.007 0.000 0.205 20 D C -0.284 175.607 176.300 -0.681 0.000 0.962 20 D CA 1.047 54.785 54.000 -0.437 0.000 0.855 20 D CB 0.219 40.721 40.800 -0.496 0.000 0.951 20 D HN 0.344 nan 8.370 nan 0.000 0.500 21 Y N -0.292 119.897 120.300 -0.185 0.000 2.665 21 Y HA 0.480 5.026 4.550 -0.006 0.000 0.336 21 Y C 1.093 176.989 175.900 -0.006 0.000 1.085 21 Y CA -1.339 56.664 58.100 -0.162 0.000 1.096 21 Y CB 0.717 38.916 38.460 -0.435 0.000 1.301 21 Y HN -0.233 nan 8.280 nan 0.000 0.493 22 G N 1.430 110.430 108.800 0.332 0.000 2.732 22 G HA2 0.324 4.280 3.960 -0.007 0.000 0.244 22 G HA3 0.324 4.280 3.960 -0.007 0.000 0.244 22 G C -2.558 172.555 174.900 0.355 0.000 1.226 22 G CA -0.866 44.441 45.100 0.345 0.000 0.860 22 G HN 0.342 nan 8.290 nan 0.000 0.583 23 P HA 0.226 nan 4.420 nan 0.000 0.276 23 P C -0.316 177.148 177.300 0.273 0.000 1.252 23 P CA -0.409 62.841 63.100 0.250 0.000 0.802 23 P CB 1.131 32.940 31.700 0.182 0.000 1.035 24 L N 1.537 122.889 121.223 0.214 0.000 2.326 24 L HA 0.294 4.630 4.340 -0.007 0.000 0.278 24 L C 0.578 177.584 176.870 0.227 0.000 1.092 24 L CA -0.758 54.211 54.840 0.214 0.000 0.810 24 L CB 0.270 42.446 42.059 0.195 0.000 1.153 24 L HN 0.194 nan 8.230 nan 0.000 0.439 25 I N 4.678 125.377 120.570 0.216 0.000 2.304 25 I HA 0.308 4.474 4.170 -0.007 0.000 0.291 25 I C 0.304 176.563 176.117 0.237 0.000 1.018 25 I CA -0.230 61.170 61.300 0.167 0.000 1.260 25 I CB 1.158 39.203 38.000 0.074 0.000 1.390 25 I HN 0.299 nan 8.210 nan 0.000 0.475 26 V N 4.621 124.619 119.914 0.140 0.000 3.158 26 V HA 0.660 4.776 4.120 -0.007 0.000 0.315 26 V C -0.125 175.973 176.094 0.008 0.000 1.148 26 V CA -1.023 61.317 62.300 0.068 0.000 1.042 26 V CB 1.883 33.702 31.823 -0.007 0.000 1.101 26 V HN 0.838 nan 8.190 nan 0.000 0.448 27 N N -1.043 117.635 118.700 -0.038 0.000 2.566 27 N HA 0.397 5.133 4.740 -0.007 0.000 0.299 27 N C 0.758 176.225 175.510 -0.071 0.000 1.277 27 N CA 0.005 53.029 53.050 -0.042 0.000 0.965 27 N CB 0.929 39.393 38.487 -0.038 0.000 1.142 27 N HN 0.794 nan 8.380 nan 0.000 0.596 28 D N -0.719 119.646 120.400 -0.058 0.000 2.378 28 D HA -0.049 4.587 4.640 -0.007 0.000 0.222 28 D C 1.567 177.813 176.300 -0.090 0.000 0.980 28 D CA 0.712 54.674 54.000 -0.064 0.000 0.907 28 D CB -0.576 40.199 40.800 -0.043 0.000 0.899 28 D HN 0.537 nan 8.370 nan 0.000 0.527 29 R N -1.851 118.584 120.500 -0.109 0.000 2.362 29 R HA 0.339 4.675 4.340 -0.007 0.000 0.227 29 R C 0.978 177.148 176.300 -0.218 0.000 0.905 29 R CA 0.193 56.213 56.100 -0.133 0.000 1.067 29 R CB -0.299 29.937 30.300 -0.106 0.000 1.078 29 R HN 0.380 nan 8.270 nan 0.000 0.516 30 c N 2.275 120.716 118.600 -0.264 0.000 4.300 30 c HA -0.163 4.403 4.570 -0.007 0.000 0.304 30 c C -0.174 173.589 174.090 -0.545 0.000 1.367 30 c CA 0.370 56.410 56.329 -0.482 0.000 2.032 30 c CB -1.981 40.149 42.510 -0.634 0.000 1.285 30 c HN 0.503 nan 8.230 nan 0.000 0.737 31 E N -0.202 119.827 120.200 -0.285 0.000 2.202 31 E HA 0.452 4.798 4.350 -0.007 0.000 0.272 31 E C 0.140 176.678 176.600 -0.104 0.000 0.951 31 E CA -0.759 55.537 56.400 -0.174 0.000 0.813 31 E CB 0.865 30.504 29.700 -0.103 0.000 1.151 31 E HN 0.525 nan 8.360 nan 0.000 0.398 32 M N 2.866 122.427 119.600 -0.064 0.000 3.254 32 M HA 0.091 4.567 4.480 -0.007 0.000 0.257 32 M C -0.620 175.593 176.300 -0.146 0.000 1.490 32 M CA 0.333 55.430 55.300 -0.338 0.000 1.620 32 M CB -0.369 31.959 32.600 -0.454 0.000 1.157 32 M HN 0.240 nan 8.290 nan 0.000 0.541 33 D N 1.989 122.394 120.400 0.009 0.000 2.478 33 D HA 0.107 4.743 4.640 -0.007 0.000 0.240 33 D C -0.359 175.990 176.300 0.081 0.000 1.364 33 D CA -0.475 53.566 54.000 0.068 0.000 0.987 33 D CB 1.032 41.834 40.800 0.002 0.000 1.328 33 D HN 0.442 nan 8.370 nan 0.000 0.584 34 D N 2.478 122.934 120.400 0.093 0.000 2.342 34 D HA 0.251 4.887 4.640 -0.007 0.000 0.221 34 D C 1.456 177.701 176.300 -0.092 0.000 1.101 34 D CA 0.347 54.349 54.000 0.003 0.000 0.837 34 D CB 0.177 40.946 40.800 -0.051 0.000 0.938 34 D HN 0.621 nan 8.370 nan 0.000 0.508 35 G N 0.555 109.297 108.800 -0.098 0.000 2.258 35 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.233 35 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.233 35 G C 1.074 175.847 174.900 -0.211 0.000 1.006 35 G CA 0.261 45.287 45.100 -0.124 0.000 0.620 35 G HN 0.388 nan 8.290 nan 0.000 0.511 36 N N -0.715 117.776 118.700 -0.347 0.000 2.419 36 N HA 0.246 4.982 4.740 -0.007 0.000 0.216 36 N C 0.188 175.480 175.510 -0.363 0.000 1.118 36 N CA 0.983 53.710 53.050 -0.537 0.000 0.850 36 N CB 1.350 38.992 38.487 -1.409 0.000 1.292 36 N HN 0.366 nan 8.380 nan 0.000 0.467 37 V N 2.905 122.649 119.914 -0.285 0.000 2.555 37 V HA 0.473 4.590 4.120 -0.007 0.000 0.302 37 V C -0.605 175.470 176.094 -0.032 0.000 1.038 37 V CA -0.641 61.564 62.300 -0.158 0.000 0.887 37 V CB 2.658 34.364 31.823 -0.196 0.000 0.991 37 V HN 0.005 nan 8.190 nan 0.000 0.434 38 I N 3.090 123.612 120.570 -0.080 0.000 2.418 38 I HA 0.423 4.589 4.170 -0.007 0.000 0.287 38 I C 0.025 176.217 176.117 0.125 0.000 1.008 38 I CA -0.107 61.171 61.300 -0.037 0.000 1.104 38 I CB 1.952 39.752 38.000 -0.334 0.000 1.264 38 I HN 0.546 nan 8.210 nan 0.000 0.438 39 T N 5.741 120.412 114.554 0.195 0.000 2.771 39 T HA 0.610 4.956 4.350 -0.007 0.000 0.281 39 T C 0.002 174.837 174.700 0.225 0.000 0.982 39 T CA -0.422 61.809 62.100 0.218 0.000 0.978 39 T CB 2.032 71.019 68.868 0.199 0.000 0.930 39 T HN 0.234 nan 8.240 nan 0.000 0.447 40 V N 2.883 122.945 119.914 0.246 0.000 2.555 40 V HA 0.399 4.515 4.120 -0.007 0.000 0.302 40 V C -0.259 175.970 176.094 0.225 0.000 1.038 40 V CA -0.974 61.482 62.300 0.260 0.000 0.887 40 V CB 1.999 33.984 31.823 0.270 0.000 0.991 40 V HN 0.823 nan 8.190 nan 0.000 0.434 41 D N 4.347 124.903 120.400 0.260 0.000 2.380 41 D HA 0.261 4.897 4.640 -0.007 0.000 0.230 41 D C 0.804 177.259 176.300 0.258 0.000 1.154 41 D CA -0.363 53.792 54.000 0.258 0.000 0.859 41 D CB 1.199 42.177 40.800 0.296 0.000 1.045 41 D HN 0.308 nan 8.370 nan 0.000 0.495 42 M N 2.411 122.169 119.600 0.262 0.000 2.492 42 M HA -0.032 4.444 4.480 -0.007 0.000 0.262 42 M C 0.801 177.205 176.300 0.173 0.000 1.090 42 M CA 0.357 55.787 55.300 0.216 0.000 1.110 42 M CB -1.444 31.303 32.600 0.246 0.000 1.407 42 M HN 0.540 nan 8.290 nan 0.000 0.470 43 N N 1.444 120.271 118.700 0.211 0.000 2.725 43 N HA -0.217 4.519 4.740 -0.007 0.000 0.251 43 N C -0.204 175.352 175.510 0.077 0.000 1.031 43 N CA 0.937 54.068 53.050 0.136 0.000 0.720 43 N CB -0.964 37.595 38.487 0.120 0.000 0.930 43 N HN 0.345 nan 8.380 nan 0.000 0.543 44 S N -2.917 112.833 115.700 0.083 0.000 3.084 44 S HA -0.256 4.210 4.470 -0.007 0.000 0.277 44 S C 0.235 174.793 174.600 -0.070 0.000 1.295 44 S CA 1.197 59.402 58.200 0.008 0.000 1.170 44 S CB -1.612 61.588 63.200 -0.000 0.000 1.412 44 S HN 0.972 nan 8.310 nan 0.000 0.669 45 S N 1.029 116.700 115.700 -0.048 0.000 2.632 45 S HA 0.554 5.020 4.470 -0.007 0.000 0.267 45 S C 1.129 175.594 174.600 -0.224 0.000 1.276 45 S CA 0.441 58.589 58.200 -0.087 0.000 0.998 45 S CB 1.170 64.364 63.200 -0.011 0.000 0.953 45 S HN 0.675 nan 8.310 nan 0.000 0.547 46 T N -0.584 113.840 114.554 -0.216 0.000 3.200 46 T HA 0.238 4.585 4.350 -0.007 0.000 0.284 46 T C -0.034 174.672 174.700 0.011 0.000 1.009 46 T CA -0.481 61.460 62.100 -0.265 0.000 0.907 46 T CB -0.192 68.495 68.868 -0.301 0.000 1.120 46 T HN 0.561 nan 8.240 nan 0.000 0.534 47 D N 2.444 122.850 120.400 0.010 0.000 2.451 47 D HA -0.022 4.614 4.640 -0.007 0.000 0.254 47 D C 0.693 177.019 176.300 0.043 0.000 1.204 47 D CA 0.286 54.298 54.000 0.020 0.000 0.896 47 D CB 1.053 41.862 40.800 0.015 0.000 1.136 47 D HN 0.291 nan 8.370 nan 0.000 0.499 48 D N 1.833 122.241 120.400 0.012 0.000 2.263 48 D HA -0.165 4.471 4.640 -0.007 0.000 0.208 48 D C 1.603 177.871 176.300 -0.054 0.000 0.971 48 D CA 1.440 55.426 54.000 -0.023 0.000 0.867 48 D CB 0.345 41.112 40.800 -0.055 0.000 0.929 48 D HN 0.323 nan 8.370 nan 0.000 0.492 49 S N -1.452 114.223 115.700 -0.041 0.000 2.556 49 S HA 0.082 4.548 4.470 -0.007 0.000 0.216 49 S C 0.843 175.416 174.600 -0.045 0.000 0.970 49 S CA -0.543 57.621 58.200 -0.060 0.000 0.912 49 S CB 0.027 63.198 63.200 -0.048 0.000 0.790 49 S HN -0.034 nan 8.310 nan 0.000 0.504 50 K N 3.686 124.082 120.400 -0.007 0.000 2.419 50 K HA 0.156 4.472 4.320 -0.007 0.000 0.282 50 K C 0.638 177.252 176.600 0.023 0.000 1.056 50 K CA 0.911 57.215 56.287 0.028 0.000 1.035 50 K CB 0.017 32.559 32.500 0.071 0.000 0.921 50 K HN 0.348 nan 8.250 nan 0.000 0.472 51 T N -0.579 113.995 114.554 0.032 0.000 3.262 51 T HA 0.120 4.466 4.350 -0.007 0.000 0.300 51 T C -0.120 174.688 174.700 0.180 0.000 0.959 51 T CA -0.578 61.562 62.100 0.067 0.000 0.936 51 T CB -0.129 68.688 68.868 -0.084 0.000 1.169 51 T HN 0.379 nan 8.240 nan 0.000 0.532 52 T N 5.295 119.934 114.554 0.141 0.000 2.817 52 T HA 0.297 4.643 4.350 -0.007 0.000 0.295 52 T C -2.573 172.231 174.700 0.174 0.000 0.958 52 T CA -0.484 61.697 62.100 0.135 0.000 1.157 52 T CB 0.570 69.498 68.868 0.101 0.000 0.898 52 T HN 0.179 nan 8.240 nan 0.000 0.536 53 P HA 0.148 nan 4.420 nan 0.000 0.271 53 P C -0.264 177.131 177.300 0.158 0.000 1.216 53 P CA -0.623 62.567 63.100 0.150 0.000 0.771 53 P CB 0.263 32.012 31.700 0.081 0.000 0.864 54 F N 4.425 124.419 119.950 0.073 0.000 2.578 54 F HA 0.131 4.654 4.527 -0.006 0.000 0.376 54 F C 0.774 176.639 175.800 0.110 0.000 1.085 54 F CA 0.258 58.315 58.000 0.095 0.000 1.260 54 F CB 0.226 39.295 39.000 0.116 0.000 1.095 54 F HN 0.186 nan 8.300 nan 0.000 0.573 55 R N 6.881 126.990 120.500 -0.652 0.000 2.599 55 R HA 0.599 4.935 4.340 -0.007 0.000 0.295 55 R C -1.491 174.431 176.300 -0.630 0.000 0.963 55 R CA -0.614 55.182 56.100 -0.506 0.000 0.883 55 R CB 1.164 31.283 30.300 -0.302 0.000 1.171 55 R HN 0.690 nan 8.270 nan 0.000 0.450 56 F N 0.565 120.216 119.950 -0.498 0.000 2.726 56 F HA 0.766 5.289 4.527 -0.006 0.000 0.324 56 F C -1.209 174.498 175.800 -0.156 0.000 1.140 56 F CA -1.504 56.295 58.000 -0.335 0.000 0.964 56 F CB 1.132 40.008 39.000 -0.207 0.000 1.399 56 F HN 0.455 nan 8.300 nan 0.000 0.491 57 A N 1.461 124.340 122.820 0.098 0.000 2.343 57 A HA 0.516 4.832 4.320 -0.007 0.000 0.305 57 A C -0.122 177.519 177.584 0.095 0.000 1.308 57 A CA -0.480 51.564 52.037 0.012 0.000 0.949 57 A CB -0.789 18.241 19.000 0.050 0.000 1.148 57 A HN 0.892 nan 8.150 nan 0.000 0.545 58 c N 3.643 122.182 118.600 -0.102 0.000 2.745 58 c HA 0.257 4.823 4.570 -0.007 0.000 0.387 58 c C 0.019 174.163 174.090 0.090 0.000 1.312 58 c CA 0.028 56.354 56.329 -0.005 0.000 2.204 58 c CB 0.125 42.561 42.510 -0.123 0.000 2.686 58 c HN 0.835 nan 8.230 nan 0.000 0.705 59 P HA 0.127 nan 4.420 nan 0.000 0.267 59 P C -0.276 177.212 177.300 0.314 0.000 1.289 59 P CA 0.468 63.681 63.100 0.188 0.000 0.866 59 P CB 0.239 32.010 31.700 0.119 0.000 1.309 60 T N 0.945 115.683 114.554 0.307 0.000 2.841 60 T HA 0.298 4.644 4.350 -0.007 0.000 0.283 60 T C -0.641 174.115 174.700 0.093 0.000 1.000 60 T CA -0.544 61.678 62.100 0.204 0.000 0.977 60 T CB 1.753 70.690 68.868 0.115 0.000 0.979 60 T HN -0.007 nan 8.240 nan 0.000 0.446 61 N N 1.267 119.848 118.700 -0.199 0.000 2.354 61 N HA 0.272 5.008 4.740 -0.007 0.000 0.287 61 N C 0.244 175.686 175.510 -0.113 0.000 1.016 61 N CA -0.537 52.285 53.050 -0.380 0.000 0.871 61 N CB 1.687 39.565 38.487 -1.015 0.000 1.299 61 N HN 0.709 nan 8.380 nan 0.000 0.482 62 T N -0.173 114.385 114.554 0.007 0.000 3.091 62 T HA 0.102 4.448 4.350 -0.007 0.000 0.277 62 T C 0.009 174.748 174.700 0.066 0.000 0.996 62 T CA -0.179 61.941 62.100 0.032 0.000 0.897 62 T CB -0.527 68.366 68.868 0.042 0.000 1.109 62 T HN 0.442 nan 8.240 nan 0.000 0.534 63 Y N 3.976 124.266 120.300 -0.017 0.000 2.436 63 Y HA 0.467 5.013 4.550 -0.006 0.000 0.343 63 Y C 0.231 176.081 175.900 -0.082 0.000 1.008 63 Y CA -0.572 57.518 58.100 -0.017 0.000 1.241 63 Y CB 0.400 38.907 38.460 0.080 0.000 1.153 63 Y HN 0.331 nan 8.280 nan 0.000 0.521 64 K N 3.982 124.184 120.400 -0.330 0.000 2.556 64 K HA 0.384 4.700 4.320 -0.007 0.000 0.274 64 K C -1.674 174.765 176.600 -0.268 0.000 0.966 64 K CA -1.182 54.775 56.287 -0.549 0.000 0.865 64 K CB 1.607 33.306 32.500 -1.334 0.000 1.444 64 K HN 0.563 nan 8.250 nan 0.000 0.433 65 Q N 1.540 121.225 119.800 -0.192 0.000 2.286 65 Q HA 0.434 4.770 4.340 -0.007 0.000 0.257 65 Q C -1.513 174.403 176.000 -0.139 0.000 0.941 65 Q CA -0.616 55.121 55.803 -0.110 0.000 0.912 65 Q CB 1.527 30.247 28.738 -0.029 0.000 1.192 65 Q HN 0.470 nan 8.270 nan 0.000 0.410 66 V N 4.748 124.595 119.914 -0.111 0.000 2.924 66 V HA 0.236 4.352 4.120 -0.007 0.000 0.300 66 V C -0.884 175.192 176.094 -0.031 0.000 1.227 66 V CA -0.473 61.781 62.300 -0.076 0.000 0.954 66 V CB 1.970 33.746 31.823 -0.078 0.000 1.055 66 V HN 1.053 nan 8.190 nan 0.000 0.429 67 N N 4.281 122.976 118.700 -0.008 0.000 2.707 67 N HA -0.154 4.582 4.740 -0.007 0.000 0.253 67 N C 0.984 176.555 175.510 0.102 0.000 0.998 67 N CA 2.128 55.199 53.050 0.036 0.000 0.751 67 N CB -1.041 37.479 38.487 0.055 0.000 0.920 67 N HN 2.322 nan 8.380 nan 0.000 0.539 68 G N -2.779 106.026 108.800 0.009 0.000 2.199 68 G HA2 -0.062 3.894 3.960 -0.007 0.000 0.254 68 G HA3 -0.062 3.894 3.960 -0.007 0.000 0.254 68 G C 0.271 174.925 174.900 -0.410 0.000 0.982 68 G CA 0.713 45.778 45.100 -0.058 0.000 0.632 68 G HN 1.347 nan 8.290 nan 0.000 0.529 69 A N -0.918 121.699 122.820 -0.339 0.000 2.306 69 A HA 0.832 5.148 4.320 -0.007 0.000 0.330 69 A C 0.553 177.816 177.584 -0.535 0.000 1.146 69 A CA -0.145 51.612 52.037 -0.468 0.000 0.827 69 A CB 0.737 19.635 19.000 -0.170 0.000 1.178 69 A HN 0.451 nan 8.150 nan 0.000 0.490 70 Y N 0.484 120.707 120.300 -0.129 0.000 2.436 70 Y HA 0.285 4.832 4.550 -0.006 0.000 0.288 70 Y C 1.325 177.155 175.900 -0.117 0.000 1.112 70 Y CA 0.991 59.008 58.100 -0.137 0.000 1.220 70 Y CB 0.493 38.836 38.460 -0.195 0.000 1.073 70 Y HN 0.560 nan 8.280 nan 0.000 0.552 71 S N -0.677 115.026 115.700 0.004 0.000 2.465 71 S HA 0.267 4.733 4.470 -0.007 0.000 0.186 71 S C -2.643 171.934 174.600 -0.038 0.000 0.839 71 S CA -0.866 57.323 58.200 -0.017 0.000 1.037 71 S CB 0.291 63.485 63.200 -0.010 0.000 1.407 71 S HN -0.177 nan 8.310 nan 0.000 0.396 72 P HA -0.065 nan 4.420 nan 0.000 0.217 72 P C 1.503 178.690 177.300 -0.188 0.000 1.148 72 P CA 0.849 63.872 63.100 -0.129 0.000 0.828 72 P CB 0.152 31.734 31.700 -0.197 0.000 0.783 73 L N -1.009 120.100 121.223 -0.189 0.000 2.017 73 L HA -0.222 4.114 4.340 -0.007 0.000 0.208 73 L C 2.115 178.910 176.870 -0.126 0.000 1.073 73 L CA 1.800 56.520 54.840 -0.199 0.000 0.745 73 L CB -0.963 40.898 42.059 -0.332 0.000 0.894 73 L HN 0.042 nan 8.230 nan 0.000 0.432 74 N N -0.519 118.117 118.700 -0.107 0.000 2.084 74 N HA -0.202 4.534 4.740 -0.007 0.000 0.190 74 N C 1.367 176.751 175.510 -0.211 0.000 1.030 74 N CA 1.250 54.238 53.050 -0.104 0.000 0.849 74 N CB -0.063 38.435 38.487 0.018 0.000 1.012 74 N HN 0.306 nan 8.380 nan 0.000 0.423 75 D N 0.903 121.214 120.400 -0.148 0.000 2.097 75 D HA -0.087 4.549 4.640 -0.007 0.000 0.195 75 D C 1.976 178.020 176.300 -0.427 0.000 0.989 75 D CA 0.890 54.667 54.000 -0.370 0.000 0.827 75 D CB -0.354 40.363 40.800 -0.138 0.000 0.966 75 D HN 0.247 nan 8.370 nan 0.000 0.456 76 A N 0.295 122.983 122.820 -0.221 0.000 1.902 76 A HA -0.242 4.074 4.320 -0.007 0.000 0.217 76 A C 2.068 179.610 177.584 -0.070 0.000 1.181 76 A CA 1.957 53.876 52.037 -0.197 0.000 0.623 76 A CB -0.862 17.972 19.000 -0.275 0.000 0.818 76 A HN 0.284 nan 8.150 nan 0.000 0.443 77 H N -1.750 117.235 119.070 -0.142 0.000 2.321 77 H HA -0.107 4.445 4.556 -0.007 0.000 0.300 77 H C 1.678 176.940 175.328 -0.109 0.000 1.087 77 H CA 2.021 58.017 56.048 -0.086 0.000 1.319 77 H CB -0.432 29.299 29.762 -0.050 0.000 1.379 77 H HN 0.449 nan 8.280 nan 0.000 0.501 78 F N -0.096 119.605 119.950 -0.415 0.000 2.102 78 F HA -0.151 4.372 4.527 -0.007 0.000 0.298 78 F C 1.930 177.603 175.800 -0.213 0.000 1.105 78 F CA 1.534 59.247 58.000 -0.478 0.000 1.239 78 F CB -0.639 37.842 39.000 -0.865 0.000 0.991 78 F HN 0.184 nan 8.300 nan 0.000 0.474 79 F N -0.169 119.776 119.950 -0.008 0.000 2.234 79 F HA -0.090 4.433 4.527 -0.006 0.000 0.299 79 F C 2.609 178.333 175.800 -0.126 0.000 1.087 79 F CA 0.424 58.387 58.000 -0.062 0.000 1.340 79 F CB -1.052 37.946 39.000 -0.003 0.000 1.031 79 F HN 0.092 nan 8.300 nan 0.000 0.500 80 G N 0.213 109.039 108.800 0.042 0.000 2.418 80 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.217 80 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.217 80 G C 1.903 176.772 174.900 -0.052 0.000 1.158 80 G CA 0.840 45.950 45.100 0.017 0.000 0.771 80 G HN 0.459 nan 8.290 nan 0.000 0.545 81 G N 0.350 109.023 108.800 -0.212 0.000 2.408 81 G HA2 -0.115 3.841 3.960 -0.007 0.000 0.217 81 G HA3 -0.115 3.841 3.960 -0.007 0.000 0.217 81 G C 1.770 176.576 174.900 -0.156 0.000 1.150 81 G CA 1.141 46.099 45.100 -0.237 0.000 0.776 81 G HN 0.316 nan 8.290 nan 0.000 0.542 82 V N 0.606 120.388 119.914 -0.221 0.000 2.295 82 V HA -0.177 3.939 4.120 -0.007 0.000 0.246 82 V C 3.037 179.029 176.094 -0.170 0.000 1.049 82 V CA 1.551 63.763 62.300 -0.147 0.000 1.024 82 V CB -0.442 31.344 31.823 -0.061 0.000 0.648 82 V HN 0.248 nan 8.190 nan 0.000 0.447 83 V N -0.610 119.251 119.914 -0.089 0.000 2.343 83 V HA -0.277 3.839 4.120 -0.007 0.000 0.247 83 V C 2.152 178.247 176.094 0.001 0.000 1.051 83 V CA 2.431 64.692 62.300 -0.064 0.000 1.036 83 V CB -0.774 31.075 31.823 0.042 0.000 0.654 83 V HN 0.572 nan 8.190 nan 0.000 0.451 84 F N 1.131 121.024 119.950 -0.095 0.000 2.134 84 F HA -0.168 4.355 4.527 -0.007 0.000 0.299 84 F C 2.388 178.131 175.800 -0.096 0.000 1.097 84 F CA 1.832 59.790 58.000 -0.070 0.000 1.264 84 F CB -0.185 38.764 39.000 -0.086 0.000 1.001 84 F HN 0.002 nan 8.300 nan 0.000 0.479 85 K N 0.278 120.672 120.400 -0.012 0.000 2.148 85 K HA -0.160 4.156 4.320 -0.007 0.000 0.204 85 K C 2.153 178.456 176.600 -0.494 0.000 1.050 85 K CA 1.472 57.687 56.287 -0.122 0.000 0.942 85 K CB -0.461 32.054 32.500 0.025 0.000 0.724 85 K HN 0.399 nan 8.250 nan 0.000 0.446 86 L N 0.052 120.733 121.223 -0.903 0.000 1.994 86 L HA -0.229 4.108 4.340 -0.007 0.000 0.208 86 L C 2.059 178.478 176.870 -0.751 0.000 1.071 86 L CA 1.532 55.503 54.840 -1.450 0.000 0.745 86 L CB -0.272 40.917 42.059 -1.450 0.000 0.892 86 L HN 0.131 nan 8.230 nan 0.000 0.431 87 Y N -0.079 119.972 120.300 -0.416 0.000 2.274 87 Y HA -0.249 4.297 4.550 -0.007 0.000 0.290 87 Y C 2.872 178.694 175.900 -0.129 0.000 1.145 87 Y CA 1.837 59.871 58.100 -0.110 0.000 1.203 87 Y CB -0.295 38.035 38.460 -0.216 0.000 0.984 87 Y HN 0.214 nan 8.280 nan 0.000 0.533 88 R N 0.470 120.861 120.500 -0.181 0.000 2.062 88 R HA -0.165 4.171 4.340 -0.007 0.000 0.231 88 R C 1.504 177.780 176.300 -0.040 0.000 1.136 88 R CA 2.130 58.138 56.100 -0.153 0.000 0.948 88 R CB -0.299 29.869 30.300 -0.221 0.000 0.845 88 R HN 0.221 nan 8.270 nan 0.000 0.430 89 D N -0.541 119.821 120.400 -0.064 0.000 2.117 89 D HA -0.173 4.463 4.640 -0.007 0.000 0.197 89 D C 1.656 178.050 176.300 0.156 0.000 0.987 89 D CA 1.053 55.093 54.000 0.067 0.000 0.829 89 D CB -0.261 40.635 40.800 0.159 0.000 0.961 89 D HN 0.376 nan 8.370 nan 0.000 0.460 90 W N -0.640 120.477 121.300 -0.305 0.000 2.640 90 W HA 0.197 4.853 4.660 -0.007 0.000 0.268 90 W C 1.312 177.255 176.519 -0.960 0.000 1.263 90 W CA -0.023 56.910 57.345 -0.687 0.000 1.344 90 W CB -0.694 28.136 29.460 -1.051 0.000 1.093 90 W HN -0.031 nan 8.180 nan 0.000 0.603 91 F N -0.853 119.210 119.950 0.188 0.000 2.798 91 F HA 0.405 4.928 4.527 -0.006 0.000 0.328 91 F C 1.763 177.621 175.800 0.097 0.000 1.098 91 F CA 0.251 58.327 58.000 0.127 0.000 1.172 91 F CB -0.071 38.990 39.000 0.102 0.000 1.072 91 F HN -0.108 nan 8.300 nan 0.000 0.555 92 G N 2.075 110.978 108.800 0.170 0.000 2.305 92 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.287 92 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.287 92 G C 0.042 175.009 174.900 0.112 0.000 1.036 92 G CA 0.928 46.096 45.100 0.114 0.000 0.887 92 G HN 0.489 nan 8.290 nan 0.000 0.505 93 T N -1.758 112.862 114.554 0.109 0.000 2.853 93 T HA 0.631 4.977 4.350 -0.007 0.000 0.311 93 T C 0.054 174.727 174.700 -0.045 0.000 1.307 93 T CA 0.641 62.783 62.100 0.071 0.000 1.019 93 T CB 1.643 70.598 68.868 0.145 0.000 1.264 93 T HN 1.026 nan 8.240 nan 0.000 0.497 94 S N 1.919 117.566 115.700 -0.089 0.000 2.601 94 S HA 0.457 4.923 4.470 -0.007 0.000 0.271 94 S C -1.278 173.195 174.600 -0.212 0.000 1.305 94 S CA -1.448 56.618 58.200 -0.223 0.000 1.022 94 S CB 0.969 64.167 63.200 -0.005 0.000 0.940 94 S HN 0.638 nan 8.310 nan 0.000 0.525 95 P HA 0.084 nan 4.420 nan 0.000 0.223 95 P C -0.169 176.988 177.300 -0.238 0.000 1.151 95 P CA 0.800 63.501 63.100 -0.666 0.000 0.787 95 P CB 0.091 31.229 31.700 -0.937 0.000 0.788 96 L N -1.114 119.997 121.223 -0.187 0.000 2.309 96 L HA 0.350 4.686 4.340 -0.007 0.000 0.261 96 L C 1.289 178.044 176.870 -0.192 0.000 1.021 96 L CA -0.626 54.064 54.840 -0.249 0.000 0.823 96 L CB 1.850 43.662 42.059 -0.412 0.000 1.366 96 L HN -0.331 nan 8.230 nan 0.000 0.423 97 T N -3.564 110.875 114.554 -0.190 0.000 3.219 97 T HA 0.161 4.507 4.350 -0.007 0.000 0.249 97 T C 0.204 174.965 174.700 0.101 0.000 1.099 97 T CA 0.058 62.154 62.100 -0.006 0.000 0.988 97 T CB -0.823 68.091 68.868 0.077 0.000 0.999 97 T HN 0.726 nan 8.240 nan 0.000 0.550 98 H N -1.776 117.381 119.070 0.145 0.000 2.905 98 H HA 0.514 5.066 4.556 -0.007 0.000 0.280 98 H C -1.259 174.174 175.328 0.176 0.000 1.445 98 H CA -1.228 54.918 56.048 0.163 0.000 1.165 98 H CB 0.625 30.502 29.762 0.191 0.000 1.857 98 H HN -0.059 nan 8.280 nan 0.000 0.567 99 K N 0.533 121.140 120.400 0.344 0.000 2.319 99 K HA 0.203 4.519 4.320 -0.007 0.000 0.265 99 K C -0.485 176.252 176.600 0.229 0.000 1.000 99 K CA -0.553 55.829 56.287 0.159 0.000 0.943 99 K CB 0.494 32.984 32.500 -0.018 0.000 0.950 99 K HN 0.143 nan 8.250 nan 0.000 0.485 100 L N 3.236 124.498 121.223 0.066 0.000 2.278 100 L HA 0.193 4.529 4.340 -0.007 0.000 0.287 100 L C -0.857 176.052 176.870 0.066 0.000 1.072 100 L CA 0.238 55.172 54.840 0.158 0.000 0.819 100 L CB -0.044 42.091 42.059 0.126 0.000 1.176 100 L HN 0.389 nan 8.230 nan 0.000 0.435 101 Y N 4.221 124.677 120.300 0.260 0.000 2.369 101 Y HA 0.456 5.002 4.550 -0.007 0.000 0.337 101 Y C 0.042 176.100 175.900 0.263 0.000 0.961 101 Y CA -0.752 57.481 58.100 0.223 0.000 1.186 101 Y CB 1.209 39.775 38.460 0.177 0.000 1.139 101 Y HN 0.367 nan 8.280 nan 0.000 0.494 102 M N 4.921 124.749 119.600 0.381 0.000 2.055 102 M HA 0.288 4.764 4.480 -0.007 0.000 0.347 102 M C -0.791 175.746 176.300 0.395 0.000 1.123 102 M CA -0.494 55.074 55.300 0.446 0.000 1.035 102 M CB 0.638 33.425 32.600 0.312 0.000 1.484 102 M HN 0.501 nan 8.290 nan 0.000 0.428 103 K N 3.222 123.870 120.400 0.414 0.000 2.292 103 K HA 0.524 4.840 4.320 -0.007 0.000 0.270 103 K C -0.014 176.809 176.600 0.370 0.000 1.062 103 K CA -0.510 55.970 56.287 0.322 0.000 0.916 103 K CB 1.428 34.072 32.500 0.240 0.000 1.166 103 K HN 0.577 nan 8.250 nan 0.000 0.458 104 V N -0.661 119.396 119.914 0.238 0.000 3.096 104 V HA 0.367 4.483 4.120 -0.007 0.000 0.319 104 V C 0.344 176.480 176.094 0.070 0.000 1.082 104 V CA -0.531 61.822 62.300 0.087 0.000 1.022 104 V CB 0.998 32.665 31.823 -0.260 0.000 1.103 104 V HN 0.940 nan 8.190 nan 0.000 0.455 105 H N -1.237 117.958 119.070 0.207 0.000 2.791 105 H HA -0.213 4.339 4.556 -0.007 0.000 0.302 105 H C -0.470 174.965 175.328 0.177 0.000 1.198 105 H CA 1.194 57.332 56.048 0.150 0.000 1.145 105 H CB -2.061 27.760 29.762 0.097 0.000 1.385 105 H HN 0.954 nan 8.280 nan 0.000 0.409 106 Y N 1.632 122.046 120.300 0.190 0.000 2.436 106 Y HA 0.384 4.930 4.550 -0.007 0.000 0.336 106 Y C 1.293 177.272 175.900 0.132 0.000 1.049 106 Y CA 1.318 59.508 58.100 0.150 0.000 1.294 106 Y CB 0.425 38.973 38.460 0.146 0.000 1.179 106 Y HN 0.672 nan 8.280 nan 0.000 0.520 107 G N 3.224 111.686 108.800 -0.563 0.000 2.752 107 G HA2 0.001 3.957 3.960 -0.007 0.000 0.234 107 G HA3 0.001 3.957 3.960 -0.007 0.000 0.234 107 G C -0.756 174.076 174.900 -0.113 0.000 1.367 107 G CA -0.313 44.539 45.100 -0.413 0.000 0.879 107 G HN 1.165 nan 8.290 nan 0.000 0.563 108 R N -0.927 119.530 120.500 -0.071 0.000 2.215 108 R HA 0.779 5.115 4.340 -0.007 0.000 0.337 108 R C 1.030 177.342 176.300 0.021 0.000 1.010 108 R CA 0.914 57.004 56.100 -0.016 0.000 0.871 108 R CB -0.198 30.087 30.300 -0.024 0.000 1.134 108 R HN 2.345 nan 8.270 nan 0.000 0.477 109 S N 0.158 115.884 115.700 0.043 0.000 3.559 109 S HA -0.129 4.337 4.470 -0.007 0.000 0.369 109 S C 0.350 175.001 174.600 0.085 0.000 0.987 109 S CA 0.708 58.944 58.200 0.059 0.000 1.187 109 S CB -1.841 61.380 63.200 0.035 0.000 0.914 109 S HN 0.800 nan 8.310 nan 0.000 0.480 110 V N 2.042 122.027 119.914 0.119 0.000 2.470 110 V HA 0.087 4.204 4.120 -0.007 0.000 0.276 110 V C 1.149 177.335 176.094 0.153 0.000 1.040 110 V CA 0.025 62.423 62.300 0.163 0.000 1.008 110 V CB 1.044 33.028 31.823 0.269 0.000 0.990 110 V HN 0.401 nan 8.190 nan 0.000 0.477 111 E N 4.832 125.124 120.200 0.152 0.000 2.392 111 E HA 0.244 4.590 4.350 -0.007 0.000 0.307 111 E C -0.248 176.385 176.600 0.055 0.000 1.505 111 E CA -0.027 56.504 56.400 0.219 0.000 1.716 111 E CB 0.006 29.869 29.700 0.270 0.000 1.450 111 E HN 0.602 nan 8.360 nan 0.000 0.484 112 N N -0.033 118.588 118.700 -0.132 0.000 3.355 112 N HA 0.458 5.194 4.740 -0.007 0.000 0.238 112 N C -1.892 173.295 175.510 -0.538 0.000 1.466 112 N CA -0.408 52.368 53.050 -0.456 0.000 0.882 112 N CB 1.686 39.819 38.487 -0.590 0.000 1.406 112 N HN 0.103 nan 8.380 nan 0.000 0.500 113 A N 0.391 122.745 122.820 -0.776 0.000 2.498 113 A HA 0.859 5.175 4.320 -0.007 0.000 0.298 113 A C -1.916 175.181 177.584 -0.811 0.000 1.075 113 A CA -0.293 51.364 52.037 -0.633 0.000 0.714 113 A CB 1.155 19.952 19.000 -0.337 0.000 1.299 113 A HN 0.510 nan 8.150 nan 0.000 0.407 114 Y N -1.004 119.100 120.300 -0.327 0.000 2.625 114 Y HA 0.611 5.157 4.550 -0.007 0.000 0.338 114 Y C -0.749 175.099 175.900 -0.087 0.000 1.123 114 Y CA -0.965 57.026 58.100 -0.180 0.000 1.046 114 Y CB 1.415 39.723 38.460 -0.253 0.000 1.299 114 Y HN 0.849 nan 8.280 nan 0.000 0.464 115 W N 4.525 125.860 121.300 0.058 0.000 2.411 115 W HA 0.308 4.963 4.660 -0.007 0.000 0.317 115 W C -0.867 175.642 176.519 -0.016 0.000 1.030 115 W CA -0.788 56.584 57.345 0.045 0.000 1.239 115 W CB 1.716 31.262 29.460 0.143 0.000 1.304 115 W HN 0.862 nan 8.180 nan 0.000 0.437 116 D N 2.943 122.934 120.400 -0.682 0.000 2.342 116 D HA 0.195 4.831 4.640 -0.007 0.000 0.221 116 D C 1.497 177.303 176.300 -0.824 0.000 1.101 116 D CA 0.331 53.947 54.000 -0.641 0.000 0.837 116 D CB 0.190 40.702 40.800 -0.480 0.000 0.938 116 D HN 0.736 nan 8.370 nan 0.000 0.508 117 G N -1.092 106.745 108.800 -1.606 0.000 2.194 117 G HA2 -0.290 3.666 3.960 -0.007 0.000 0.236 117 G HA3 -0.290 3.666 3.960 -0.007 0.000 0.236 117 G C 1.009 175.408 174.900 -0.836 0.000 0.987 117 G CA 0.536 45.045 45.100 -0.984 0.000 0.635 117 G HN 0.417 nan 8.290 nan 0.000 0.520 118 T N -1.167 112.768 114.554 -1.030 0.000 3.168 118 T HA 0.666 5.013 4.350 -0.007 0.000 0.261 118 T C 0.714 175.256 174.700 -0.265 0.000 0.931 118 T CA 1.500 63.296 62.100 -0.508 0.000 0.949 118 T CB 0.578 69.223 68.868 -0.373 0.000 1.229 118 T HN 1.624 nan 8.240 nan 0.000 0.504 119 A N 0.854 123.452 122.820 -0.370 0.000 2.564 119 A HA 0.867 5.183 4.320 -0.007 0.000 0.288 119 A C -1.843 175.798 177.584 0.095 0.000 1.164 119 A CA -0.747 51.327 52.037 0.062 0.000 0.712 119 A CB 1.045 20.081 19.000 0.059 0.000 1.303 119 A HN 0.147 nan 8.150 nan 0.000 0.418 120 M N 0.872 120.624 119.600 0.253 0.000 2.205 120 M HA 0.559 5.035 4.480 -0.007 0.000 0.344 120 M C -0.918 175.281 176.300 -0.168 0.000 1.085 120 M CA 0.265 55.630 55.300 0.108 0.000 1.001 120 M CB 0.981 33.763 32.600 0.303 0.000 1.626 120 M HN 0.471 nan 8.290 nan 0.000 0.442 121 L N 3.637 124.576 121.223 -0.472 0.000 2.329 121 L HA 0.698 5.034 4.340 -0.007 0.000 0.279 121 L C -1.296 175.164 176.870 -0.684 0.000 1.014 121 L CA -0.529 54.050 54.840 -0.436 0.000 0.814 121 L CB 1.269 42.974 42.059 -0.590 0.000 1.257 121 L HN 0.523 nan 8.230 nan 0.000 0.424 122 F N 0.383 120.389 119.950 0.094 0.000 2.539 122 F HA 0.570 5.093 4.527 -0.007 0.000 0.328 122 F C 0.799 176.685 175.800 0.145 0.000 1.148 122 F CA -0.698 57.347 58.000 0.076 0.000 0.940 122 F CB 1.756 40.779 39.000 0.039 0.000 1.194 122 F HN 0.451 nan 8.300 nan 0.000 0.438 123 G N 1.041 110.001 108.800 0.268 0.000 2.599 123 G HA2 0.174 4.130 3.960 -0.007 0.000 0.264 123 G HA3 0.174 4.130 3.960 -0.007 0.000 0.264 123 G C 0.190 175.214 174.900 0.207 0.000 1.200 123 G CA -0.460 44.802 45.100 0.269 0.000 0.896 123 G HN 0.614 nan 8.290 nan 0.000 0.536 124 D N -0.175 120.341 120.400 0.194 0.000 2.349 124 D HA 0.210 4.846 4.640 -0.007 0.000 0.215 124 D C 1.711 178.096 176.300 0.143 0.000 1.016 124 D CA 1.211 55.314 54.000 0.173 0.000 0.870 124 D CB 0.199 41.100 40.800 0.168 0.000 0.917 124 D HN 0.864 nan 8.370 nan 0.000 0.524 125 G N 0.361 109.248 108.800 0.145 0.000 2.750 125 G HA2 0.025 3.981 3.960 -0.007 0.000 0.228 125 G HA3 0.025 3.981 3.960 -0.007 0.000 0.228 125 G C 0.242 175.198 174.900 0.093 0.000 1.367 125 G CA 0.051 45.245 45.100 0.156 0.000 0.871 125 G HN 0.560 nan 8.290 nan 0.000 0.560 126 A N -3.382 119.468 122.820 0.051 0.000 1.599 126 A HA 0.777 5.093 4.320 -0.007 0.000 0.160 126 A C 1.931 179.471 177.584 -0.074 0.000 1.520 126 A CA 1.410 53.445 52.037 -0.004 0.000 2.369 126 A CB -0.562 18.442 19.000 0.006 0.000 2.516 126 A HN 2.383 nan 8.150 nan 0.000 1.219 127 T N -2.072 112.421 114.554 -0.101 0.000 3.023 127 T HA 0.262 4.609 4.350 -0.007 0.000 0.249 127 T C 1.795 176.346 174.700 -0.248 0.000 1.050 127 T CA 1.121 63.126 62.100 -0.157 0.000 1.088 127 T CB -0.059 68.739 68.868 -0.118 0.000 0.946 127 T HN 0.222 nan 8.240 nan 0.000 0.480 128 M N -0.050 119.375 119.600 -0.292 0.000 2.357 128 M HA 0.360 4.836 4.480 -0.007 0.000 0.266 128 M C -0.402 175.454 176.300 -0.739 0.000 1.095 128 M CA 0.879 55.847 55.300 -0.554 0.000 1.156 128 M CB 0.190 32.366 32.600 -0.706 0.000 1.365 128 M HN 0.148 nan 8.290 nan 0.000 0.447 129 F N -1.833 118.021 119.950 -0.160 0.000 2.577 129 F HA 0.461 4.984 4.527 -0.007 0.000 0.318 129 F C -0.292 175.400 175.800 -0.180 0.000 1.065 129 F CA -1.563 56.348 58.000 -0.149 0.000 0.929 129 F CB 0.801 39.770 39.000 -0.052 0.000 1.237 129 F HN -0.176 nan 8.300 nan 0.000 0.468 130 Y N 0.716 121.124 120.300 0.180 0.000 2.340 130 Y HA 0.357 4.903 4.550 -0.006 0.000 0.327 130 Y C -1.995 173.961 175.900 0.093 0.000 1.321 130 Y CA -2.000 56.144 58.100 0.073 0.000 1.433 130 Y CB 0.179 38.649 38.460 0.017 0.000 1.373 130 Y HN 0.283 nan 8.280 nan 0.000 0.538 131 P HA -0.063 nan 4.420 nan 0.000 0.261 131 P C -0.875 176.510 177.300 0.141 0.000 1.173 131 P CA 0.453 63.646 63.100 0.155 0.000 0.760 131 P CB 0.258 32.022 31.700 0.106 0.000 0.783 132 L N 4.477 125.772 121.223 0.120 0.000 2.650 132 L HA 0.033 4.369 4.340 -0.007 0.000 0.239 132 L C 0.555 177.523 176.870 0.163 0.000 1.412 132 L CA 0.706 55.601 54.840 0.091 0.000 1.219 132 L CB -0.472 41.566 42.059 -0.037 0.000 1.534 132 L HN 0.165 nan 8.230 nan 0.000 0.430 133 V N -0.707 119.247 119.914 0.068 0.000 2.802 133 V HA 0.194 4.310 4.120 -0.007 0.000 0.350 133 V C 0.757 176.943 176.094 0.154 0.000 1.233 133 V CA -0.249 62.021 62.300 -0.051 0.000 1.337 133 V CB -0.057 31.670 31.823 -0.160 0.000 1.497 133 V HN 0.627 nan 8.190 nan 0.000 0.616 134 S N 0.098 115.862 115.700 0.106 0.000 2.652 134 S HA 0.440 4.906 4.470 -0.007 0.000 0.270 134 S C 0.940 175.382 174.600 -0.264 0.000 1.243 134 S CA -0.510 57.711 58.200 0.035 0.000 0.999 134 S CB 1.913 65.117 63.200 0.006 0.000 0.973 134 S HN 0.206 nan 8.310 nan 0.000 0.544 135 L N 1.193 121.891 121.223 -0.874 0.000 2.046 135 L HA -0.067 4.269 4.340 -0.007 0.000 0.208 135 L C 1.988 178.636 176.870 -0.371 0.000 1.077 135 L CA 2.508 56.742 54.840 -1.009 0.000 0.747 135 L CB -1.304 40.069 42.059 -1.142 0.000 0.896 135 L HN 0.939 nan 8.230 nan 0.000 0.432 136 D N -1.440 118.813 120.400 -0.245 0.000 2.219 136 D HA -0.146 4.490 4.640 -0.007 0.000 0.205 136 D C 1.960 178.243 176.300 -0.027 0.000 0.970 136 D CA 1.378 55.301 54.000 -0.128 0.000 0.851 136 D CB -0.838 39.904 40.800 -0.096 0.000 0.943 136 D HN 0.287 nan 8.370 nan 0.000 0.488 137 V N 1.014 120.927 119.914 -0.003 0.000 2.379 137 V HA -0.088 4.028 4.120 -0.007 0.000 0.245 137 V C 2.784 179.034 176.094 0.260 0.000 1.044 137 V CA 1.491 63.847 62.300 0.093 0.000 1.036 137 V CB -0.794 31.084 31.823 0.092 0.000 0.664 137 V HN 0.372 nan 8.190 nan 0.000 0.453 138 A N 0.265 123.217 122.820 0.220 0.000 1.883 138 A HA -0.153 4.163 4.320 -0.007 0.000 0.217 138 A C 2.418 180.137 177.584 0.225 0.000 1.186 138 A CA 2.200 54.424 52.037 0.311 0.000 0.624 138 A CB -0.818 18.271 19.000 0.149 0.000 0.822 138 A HN 0.560 nan 8.150 nan 0.000 0.444 139 A N -1.196 121.673 122.820 0.081 0.000 1.933 139 A HA -0.153 4.163 4.320 -0.007 0.000 0.218 139 A C 1.975 179.579 177.584 0.033 0.000 1.175 139 A CA 2.001 54.050 52.037 0.019 0.000 0.628 139 A CB -0.873 18.058 19.000 -0.116 0.000 0.814 139 A HN 0.809 nan 8.150 nan 0.000 0.444 140 H N -0.323 118.726 119.070 -0.035 0.000 2.293 140 H HA -0.117 4.435 4.556 -0.007 0.000 0.300 140 H C 2.016 177.334 175.328 -0.016 0.000 1.082 140 H CA 1.952 57.961 56.048 -0.065 0.000 1.308 140 H CB 0.138 29.882 29.762 -0.029 0.000 1.375 140 H HN 0.379 nan 8.280 nan 0.000 0.495 141 E N 0.096 120.490 120.200 0.323 0.000 2.072 141 E HA -0.107 4.239 4.350 -0.007 0.000 0.191 141 E C 2.628 179.357 176.600 0.216 0.000 0.985 141 E CA 0.979 57.587 56.400 0.347 0.000 0.801 141 E CB -0.525 29.329 29.700 0.256 0.000 0.750 141 E HN 0.370 nan 8.360 nan 0.000 0.452 142 V N 1.567 121.580 119.914 0.164 0.000 2.343 142 V HA -0.218 3.898 4.120 -0.007 0.000 0.247 142 V C 2.297 178.321 176.094 -0.117 0.000 1.051 142 V CA 1.877 64.202 62.300 0.041 0.000 1.036 142 V CB -0.552 31.313 31.823 0.069 0.000 0.654 142 V HN 0.181 nan 8.190 nan 0.000 0.451 143 S N -1.556 114.120 115.700 -0.039 0.000 2.442 143 S HA -0.175 4.291 4.470 -0.007 0.000 0.236 143 S C 1.854 176.462 174.600 0.013 0.000 1.007 143 S CA 0.824 59.062 58.200 0.062 0.000 0.965 143 S CB -0.410 62.837 63.200 0.079 0.000 0.773 143 S HN 0.639 nan 8.310 nan 0.000 0.504 144 H N 0.885 119.875 119.070 -0.134 0.000 2.389 144 H HA 0.012 4.564 4.556 -0.007 0.000 0.299 144 H C 2.488 177.434 175.328 -0.637 0.000 1.081 144 H CA 1.252 57.176 56.048 -0.207 0.000 1.345 144 H CB -0.733 28.987 29.762 -0.069 0.000 1.393 144 H HN 0.471 nan 8.280 nan 0.000 0.520 145 G N -0.052 108.063 108.800 -1.142 0.000 2.408 145 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.217 145 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.217 145 G C 1.699 176.295 174.900 -0.507 0.000 1.150 145 G CA 0.422 44.639 45.100 -1.471 0.000 0.776 145 G HN 0.357 nan 8.290 nan 0.000 0.542 146 F N 2.133 121.813 119.950 -0.450 0.000 2.102 146 F HA -0.090 4.433 4.527 -0.007 0.000 0.298 146 F C 2.847 178.499 175.800 -0.246 0.000 1.105 146 F CA 2.161 59.976 58.000 -0.309 0.000 1.239 146 F CB -0.525 38.336 39.000 -0.233 0.000 0.991 146 F HN 0.102 nan 8.300 nan 0.000 0.474 147 T N 0.018 114.496 114.554 -0.126 0.000 2.708 147 T HA -0.206 4.140 4.350 -0.007 0.000 0.266 147 T C 1.773 176.340 174.700 -0.221 0.000 1.037 147 T CA 1.785 63.751 62.100 -0.224 0.000 1.146 147 T CB -0.375 68.463 68.868 -0.050 0.000 0.865 147 T HN 0.365 nan 8.240 nan 0.000 0.435 148 E N 0.854 120.977 120.200 -0.128 0.000 2.160 148 E HA -0.153 4.194 4.350 -0.007 0.000 0.195 148 E C 2.167 178.714 176.600 -0.088 0.000 0.991 148 E CA 0.969 57.344 56.400 -0.043 0.000 0.810 148 E CB -0.068 29.716 29.700 0.140 0.000 0.742 148 E HN 0.560 nan 8.360 nan 0.000 0.466 149 Q N -0.417 119.275 119.800 -0.180 0.000 2.403 149 Q HA 0.073 4.409 4.340 -0.007 0.000 0.203 149 Q C 0.997 176.809 176.000 -0.314 0.000 0.932 149 Q CA 0.081 55.769 55.803 -0.192 0.000 0.945 149 Q CB 0.437 29.069 28.738 -0.176 0.000 1.045 149 Q HN 0.193 nan 8.270 nan 0.000 0.511 150 N N -0.943 117.505 118.700 -0.421 0.000 2.833 150 N HA -0.001 4.735 4.740 -0.007 0.000 0.168 150 N C 1.571 176.912 175.510 -0.282 0.000 1.383 150 N CA 0.917 53.690 53.050 -0.462 0.000 1.103 150 N CB -0.298 37.694 38.487 -0.826 0.000 1.235 150 N HN 0.042 nan 8.380 nan 0.000 0.437 151 S N 0.101 115.652 115.700 -0.248 0.000 2.382 151 S HA 0.019 4.485 4.470 -0.007 0.000 0.228 151 S C 1.480 176.030 174.600 -0.082 0.000 1.027 151 S CA 1.578 59.728 58.200 -0.083 0.000 0.991 151 S CB -0.555 62.705 63.200 0.099 0.000 0.823 151 S HN 0.752 nan 8.310 nan 0.000 0.469 152 G N 1.099 109.827 108.800 -0.120 0.000 2.147 152 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.244 152 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.244 152 G C -0.048 174.766 174.900 -0.143 0.000 1.005 152 G CA 0.139 45.174 45.100 -0.110 0.000 0.713 152 G HN 0.604 nan 8.290 nan 0.000 0.515 153 L N 0.900 122.023 121.223 -0.167 0.000 2.640 153 L HA 0.131 4.467 4.340 -0.007 0.000 0.280 153 L C 1.764 178.413 176.870 -0.368 0.000 1.229 153 L CA 0.323 55.020 54.840 -0.240 0.000 0.919 153 L CB 0.129 42.035 42.059 -0.254 0.000 1.168 153 L HN 0.435 nan 8.230 nan 0.000 0.496 154 I N 0.189 120.578 120.570 -0.301 0.000 2.662 154 I HA 0.083 4.249 4.170 -0.007 0.000 0.291 154 I C -0.265 175.638 176.117 -0.357 0.000 1.046 154 I CA -0.557 60.559 61.300 -0.308 0.000 1.361 154 I CB 0.434 38.355 38.000 -0.133 0.000 1.429 154 I HN 0.326 nan 8.210 nan 0.000 0.558 155 Y N 4.289 124.569 120.300 -0.033 0.000 3.028 155 Y HA 0.262 4.808 4.550 -0.007 0.000 0.381 155 Y C 0.312 176.185 175.900 -0.044 0.000 1.139 155 Y CA -0.239 57.836 58.100 -0.041 0.000 2.013 155 Y CB -0.922 37.518 38.460 -0.033 0.000 2.146 155 Y HN 0.585 nan 8.280 nan 0.000 0.412 156 R N -2.217 118.293 120.500 0.017 0.000 2.692 156 R HA 0.734 5.070 4.340 -0.007 0.000 0.269 156 R C 0.299 176.578 176.300 -0.036 0.000 1.030 156 R CA -0.583 55.521 56.100 0.007 0.000 0.882 156 R CB 0.553 30.860 30.300 0.010 0.000 1.250 156 R HN 0.290 nan 8.270 nan 0.000 0.465 157 G N 1.460 110.258 108.800 -0.003 0.000 2.574 157 G HA2 -0.373 3.583 3.960 -0.007 0.000 0.282 157 G HA3 -0.373 3.583 3.960 -0.007 0.000 0.282 157 G C 0.390 175.247 174.900 -0.071 0.000 1.257 157 G CA 0.648 45.765 45.100 0.029 0.000 0.956 157 G HN 0.768 nan 8.290 nan 0.000 0.560 158 Q N 0.100 119.708 119.800 -0.320 0.000 2.119 158 Q HA -0.049 4.287 4.340 -0.007 0.000 0.201 158 Q C 3.155 178.880 176.000 -0.459 0.000 0.972 158 Q CA 2.249 57.651 55.803 -0.668 0.000 0.847 158 Q CB -0.241 27.740 28.738 -1.261 0.000 0.903 158 Q HN 0.819 nan 8.270 nan 0.000 0.433 159 S N 0.210 115.691 115.700 -0.365 0.000 2.382 159 S HA -0.136 4.331 4.470 -0.007 0.000 0.228 159 S C 2.061 176.494 174.600 -0.278 0.000 1.027 159 S CA 1.147 59.141 58.200 -0.343 0.000 0.991 159 S CB -0.824 62.208 63.200 -0.281 0.000 0.823 159 S HN 0.457 nan 8.310 nan 0.000 0.469 160 G N 1.403 110.087 108.800 -0.193 0.000 2.418 160 G HA2 0.107 4.063 3.960 -0.007 0.000 0.217 160 G HA3 0.107 4.063 3.960 -0.007 0.000 0.217 160 G C 1.458 176.325 174.900 -0.055 0.000 1.158 160 G CA 0.606 45.641 45.100 -0.109 0.000 0.771 160 G HN 0.666 nan 8.290 nan 0.000 0.545 161 G N 0.639 109.406 108.800 -0.055 0.000 2.422 161 G HA2 -0.149 3.808 3.960 -0.007 0.000 0.218 161 G HA3 -0.149 3.808 3.960 -0.007 0.000 0.218 161 G C 1.874 176.770 174.900 -0.006 0.000 1.146 161 G CA 0.923 46.041 45.100 0.030 0.000 0.769 161 G HN 0.429 nan 8.290 nan 0.000 0.547 162 M N 0.415 119.908 119.600 -0.179 0.000 2.175 162 M HA -0.016 4.460 4.480 -0.007 0.000 0.264 162 M C 2.423 178.681 176.300 -0.070 0.000 1.063 162 M CA 0.907 56.014 55.300 -0.321 0.000 1.119 162 M CB -0.273 31.885 32.600 -0.736 0.000 1.377 162 M HN 0.200 nan 8.290 nan 0.000 0.415 163 N N 0.592 119.251 118.700 -0.068 0.000 2.058 163 N HA -0.185 4.551 4.740 -0.007 0.000 0.191 163 N C 1.540 177.166 175.510 0.193 0.000 1.037 163 N CA 1.518 54.606 53.050 0.064 0.000 0.848 163 N CB -0.043 38.408 38.487 -0.059 0.000 1.021 163 N HN 0.250 nan 8.380 nan 0.000 0.422 164 E N 0.832 121.143 120.200 0.185 0.000 2.077 164 E HA -0.091 4.255 4.350 -0.007 0.000 0.193 164 E C 1.925 178.590 176.600 0.109 0.000 0.989 164 E CA 1.027 57.539 56.400 0.188 0.000 0.800 164 E CB -0.585 29.186 29.700 0.120 0.000 0.746 164 E HN 0.468 nan 8.360 nan 0.000 0.452 165 A N 0.819 123.716 122.820 0.129 0.000 1.908 165 A HA -0.191 4.125 4.320 -0.007 0.000 0.218 165 A C 2.122 179.736 177.584 0.050 0.000 1.181 165 A CA 1.377 53.484 52.037 0.117 0.000 0.627 165 A CB -0.883 18.241 19.000 0.207 0.000 0.818 165 A HN 0.288 nan 8.150 nan 0.000 0.445 166 F N 1.204 121.178 119.950 0.040 0.000 2.126 166 F HA -0.174 4.349 4.527 -0.007 0.000 0.299 166 F C 2.566 178.327 175.800 -0.065 0.000 1.096 166 F CA 1.913 59.960 58.000 0.078 0.000 1.255 166 F CB -0.354 38.797 39.000 0.252 0.000 0.997 166 F HN 0.193 nan 8.300 nan 0.000 0.479 167 S N -0.029 115.541 115.700 -0.216 0.000 2.383 167 S HA -0.181 4.285 4.470 -0.007 0.000 0.227 167 S C 1.573 175.910 174.600 -0.439 0.000 1.026 167 S CA 1.351 59.195 58.200 -0.593 0.000 0.981 167 S CB -0.396 61.949 63.200 -1.425 0.000 0.818 167 S HN 0.442 nan 8.310 nan 0.000 0.472 168 D N 1.260 121.534 120.400 -0.211 0.000 2.144 168 D HA -0.000 4.636 4.640 -0.007 0.000 0.200 168 D C 1.865 177.985 176.300 -0.300 0.000 0.978 168 D CA 0.915 54.884 54.000 -0.053 0.000 0.833 168 D CB -0.253 40.572 40.800 0.043 0.000 0.961 168 D HN 0.377 nan 8.370 nan 0.000 0.470 169 M N 0.479 119.758 119.600 -0.534 0.000 2.117 169 M HA -0.130 4.346 4.480 -0.007 0.000 0.262 169 M C 2.296 178.036 176.300 -0.933 0.000 1.065 169 M CA 1.393 56.100 55.300 -0.988 0.000 1.114 169 M CB -0.191 31.714 32.600 -1.159 0.000 1.361 169 M HN -0.035 nan 8.290 nan 0.000 0.408 170 A N 0.533 122.830 122.820 -0.872 0.000 1.933 170 A HA -0.064 4.253 4.320 -0.007 0.000 0.218 170 A C 2.340 179.536 177.584 -0.645 0.000 1.175 170 A CA 1.900 53.326 52.037 -1.018 0.000 0.628 170 A CB -1.480 17.185 19.000 -0.559 0.000 0.814 170 A HN 0.565 nan 8.150 nan 0.000 0.444 171 G N -0.534 108.027 108.800 -0.400 0.000 2.418 171 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.217 171 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.217 171 G C 1.389 176.133 174.900 -0.260 0.000 1.158 171 G CA 0.970 45.920 45.100 -0.249 0.000 0.771 171 G HN 0.468 nan 8.290 nan 0.000 0.545 172 E N 0.976 121.005 120.200 -0.284 0.000 2.072 172 E HA -0.011 4.335 4.350 -0.007 0.000 0.191 172 E C 2.914 179.419 176.600 -0.159 0.000 0.985 172 E CA 0.973 57.244 56.400 -0.215 0.000 0.801 172 E CB -0.652 28.961 29.700 -0.146 0.000 0.750 172 E HN 0.347 nan 8.360 nan 0.000 0.452 173 A N 1.607 124.245 122.820 -0.303 0.000 1.902 173 A HA -0.101 4.215 4.320 -0.007 0.000 0.217 173 A C 2.430 179.935 177.584 -0.131 0.000 1.181 173 A CA 2.141 54.068 52.037 -0.184 0.000 0.623 173 A CB -0.611 17.890 19.000 -0.831 0.000 0.818 173 A HN 0.264 nan 8.150 nan 0.000 0.443 174 A N -0.208 122.427 122.820 -0.308 0.000 1.902 174 A HA -0.180 4.136 4.320 -0.007 0.000 0.217 174 A C 1.926 179.463 177.584 -0.079 0.000 1.181 174 A CA 1.670 53.564 52.037 -0.239 0.000 0.623 174 A CB -0.538 18.304 19.000 -0.264 0.000 0.818 174 A HN 0.645 nan 8.150 nan 0.000 0.443 175 E N -1.477 118.672 120.200 -0.085 0.000 2.077 175 E HA -0.174 4.172 4.350 -0.007 0.000 0.193 175 E C 1.782 178.409 176.600 0.046 0.000 0.989 175 E CA 1.268 57.638 56.400 -0.050 0.000 0.800 175 E CB -0.278 29.374 29.700 -0.080 0.000 0.746 175 E HN 0.679 nan 8.360 nan 0.000 0.452 176 F N 0.612 120.548 119.950 -0.023 0.000 2.134 176 F HA -0.258 4.265 4.527 -0.006 0.000 0.299 176 F C 2.241 178.128 175.800 0.144 0.000 1.097 176 F CA 1.503 59.540 58.000 0.062 0.000 1.264 176 F CB -0.373 38.705 39.000 0.130 0.000 1.001 176 F HN 0.030 nan 8.300 nan 0.000 0.479 177 Y N 0.060 120.426 120.300 0.109 0.000 2.181 177 Y HA -0.286 4.260 4.550 -0.007 0.000 0.288 177 Y C 2.531 178.367 175.900 -0.105 0.000 1.146 177 Y CA 2.321 60.407 58.100 -0.022 0.000 1.164 177 Y CB -0.372 37.871 38.460 -0.362 0.000 0.982 177 Y HN 0.220 nan 8.280 nan 0.000 0.515 178 M N -0.640 118.957 119.600 -0.006 0.000 2.160 178 M HA -0.067 4.409 4.480 -0.007 0.000 0.264 178 M C 1.425 177.675 176.300 -0.083 0.000 1.073 178 M CA 1.705 56.976 55.300 -0.048 0.000 1.142 178 M CB 0.113 32.751 32.600 0.063 0.000 1.358 178 M HN 0.074 nan 8.290 nan 0.000 0.422 179 R N -0.567 119.880 120.500 -0.089 0.000 2.365 179 R HA 0.299 4.635 4.340 -0.007 0.000 0.223 179 R C 0.935 177.130 176.300 -0.175 0.000 0.899 179 R CA 0.748 56.797 56.100 -0.085 0.000 1.059 179 R CB 0.494 30.778 30.300 -0.027 0.000 1.086 179 R HN 0.619 nan 8.270 nan 0.000 0.522 180 G N -0.843 107.743 108.800 -0.356 0.000 2.162 180 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.260 180 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.260 180 G C 0.016 174.672 174.900 -0.407 0.000 0.976 180 G CA 0.754 45.508 45.100 -0.577 0.000 0.655 180 G HN 0.663 nan 8.290 nan 0.000 0.533 181 K N -0.895 119.419 120.400 -0.144 0.000 2.597 181 K HA 0.824 5.140 4.320 -0.007 0.000 0.282 181 K C -0.668 175.991 176.600 0.098 0.000 0.975 181 K CA 0.030 56.380 56.287 0.104 0.000 0.867 181 K CB 0.935 33.463 32.500 0.046 0.000 1.465 181 K HN 1.741 nan 8.250 nan 0.000 0.417 182 N N -1.131 117.601 118.700 0.053 0.000 2.484 182 N HA 0.453 5.189 4.740 -0.007 0.000 0.269 182 N C -0.281 175.120 175.510 -0.182 0.000 1.237 182 N CA -0.277 52.703 53.050 -0.116 0.000 0.838 182 N CB 2.253 40.604 38.487 -0.228 0.000 1.593 182 N HN 0.520 nan 8.380 nan 0.000 0.485 183 D N 0.243 120.565 120.400 -0.130 0.000 2.354 183 D HA 0.056 4.693 4.640 -0.007 0.000 0.209 183 D C -0.104 176.330 176.300 0.222 0.000 1.015 183 D CA -0.192 53.822 54.000 0.024 0.000 0.867 183 D CB -0.531 40.237 40.800 -0.052 0.000 0.933 183 D HN 0.610 nan 8.370 nan 0.000 0.520 184 F N -0.611 119.419 119.950 0.133 0.000 3.034 184 F HA -0.223 4.300 4.527 -0.006 0.000 0.286 184 F C -0.322 175.552 175.800 0.123 0.000 0.804 184 F CA 0.229 58.342 58.000 0.187 0.000 1.161 184 F CB -1.823 37.382 39.000 0.343 0.000 1.317 184 F HN 0.061 nan 8.300 nan 0.000 0.453 185 L N 1.795 123.120 121.223 0.170 0.000 2.301 185 L HA 0.431 4.767 4.340 -0.007 0.000 0.278 185 L C 0.415 177.314 176.870 0.048 0.000 1.022 185 L CA -0.550 54.348 54.840 0.096 0.000 0.854 185 L CB 0.807 42.928 42.059 0.104 0.000 1.226 185 L HN 0.042 nan 8.230 nan 0.000 0.429 186 I N 3.797 124.355 120.570 -0.020 0.000 2.578 186 I HA 0.090 4.256 4.170 -0.007 0.000 0.286 186 I C 1.368 177.478 176.117 -0.012 0.000 1.126 186 I CA 0.593 61.884 61.300 -0.014 0.000 1.380 186 I CB 0.328 38.322 38.000 -0.009 0.000 1.408 186 I HN 0.935 nan 8.210 nan 0.000 0.532 187 G N 4.852 113.667 108.800 0.025 0.000 2.143 187 G HA2 -0.375 3.581 3.960 -0.007 0.000 0.249 187 G HA3 -0.375 3.581 3.960 -0.007 0.000 0.249 187 G C 0.623 175.594 174.900 0.118 0.000 0.981 187 G CA 0.470 45.599 45.100 0.048 0.000 0.665 187 G HN 0.748 nan 8.290 nan 0.000 0.528 188 Y N 1.459 121.772 120.300 0.022 0.000 2.114 188 Y HA -0.182 4.364 4.550 -0.007 0.000 0.282 188 Y C 2.358 178.319 175.900 0.102 0.000 1.165 188 Y CA 2.573 60.708 58.100 0.059 0.000 1.148 188 Y CB -0.035 38.457 38.460 0.053 0.000 0.972 188 Y HN 0.309 nan 8.280 nan 0.000 0.504 189 D N 0.312 120.821 120.400 0.182 0.000 2.221 189 D HA -0.141 4.495 4.640 -0.007 0.000 0.204 189 D C 1.487 177.833 176.300 0.077 0.000 0.982 189 D CA 1.954 56.019 54.000 0.108 0.000 0.857 189 D CB -0.300 40.587 40.800 0.146 0.000 0.934 189 D HN 0.663 nan 8.370 nan 0.000 0.475 190 I N -2.510 118.146 120.570 0.145 0.000 4.081 190 I HA 0.260 4.427 4.170 -0.007 0.000 0.333 190 I C 0.175 176.532 176.117 0.399 0.000 1.413 190 I CA -0.800 60.676 61.300 0.292 0.000 1.110 190 I CB 0.013 38.134 38.000 0.202 0.000 1.082 190 I HN -0.347 nan 8.210 nan 0.000 0.402 191 K N 2.877 123.422 120.400 0.242 0.000 2.262 191 K HA 0.349 4.665 4.320 -0.007 0.000 0.282 191 K C -0.222 176.369 176.600 -0.015 0.000 1.066 191 K CA -0.147 56.217 56.287 0.128 0.000 0.901 191 K CB 0.544 33.077 32.500 0.055 0.000 1.089 191 K HN 0.147 nan 8.250 nan 0.000 0.476 192 K N 2.905 123.173 120.400 -0.219 0.000 2.401 192 K HA 0.316 4.632 4.320 -0.007 0.000 0.278 192 K C 0.475 176.981 176.600 -0.158 0.000 1.018 192 K CA 0.742 56.836 56.287 -0.322 0.000 0.981 192 K CB 0.454 32.630 32.500 -0.540 0.000 0.933 192 K HN 0.942 nan 8.250 nan 0.000 0.477 193 G N 1.560 110.319 108.800 -0.067 0.000 2.527 193 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.227 193 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.227 193 G C -0.357 174.532 174.900 -0.019 0.000 1.291 193 G CA -0.232 44.847 45.100 -0.036 0.000 0.904 193 G HN 0.739 nan 8.290 nan 0.000 0.577 194 S N 0.178 115.886 115.700 0.013 0.000 2.632 194 S HA 0.800 5.267 4.470 -0.007 0.000 0.271 194 S C 1.275 175.938 174.600 0.104 0.000 1.260 194 S CA 0.914 59.153 58.200 0.064 0.000 1.010 194 S CB 1.193 64.444 63.200 0.086 0.000 0.965 194 S HN 2.915 nan 8.310 nan 0.000 0.534 195 G N 0.787 109.721 108.800 0.224 0.000 2.598 195 G HA2 0.359 4.315 3.960 -0.007 0.000 0.244 195 G HA3 0.359 4.315 3.960 -0.007 0.000 0.244 195 G C -0.108 174.954 174.900 0.272 0.000 1.302 195 G CA 0.041 45.358 45.100 0.362 0.000 0.903 195 G HN 1.948 nan 8.290 nan 0.000 0.575 196 A N -2.665 120.275 122.820 0.199 0.000 2.507 196 A HA 0.882 5.198 4.320 -0.007 0.000 0.284 196 A C 1.010 178.522 177.584 -0.121 0.000 1.281 196 A CA 0.563 52.592 52.037 -0.013 0.000 0.744 196 A CB 1.146 20.086 19.000 -0.100 0.000 1.332 196 A HN 2.052 nan 8.150 nan 0.000 0.454 197 L N -0.708 120.465 121.223 -0.084 0.000 2.127 197 L HA 0.337 4.673 4.340 -0.007 0.000 0.203 197 L C 0.892 177.701 176.870 -0.101 0.000 1.080 197 L CA 1.613 56.454 54.840 0.001 0.000 0.768 197 L CB -0.299 41.838 42.059 0.129 0.000 0.924 197 L HN 0.646 nan 8.230 nan 0.000 0.444 198 R N -2.143 118.207 120.500 -0.250 0.000 2.837 198 R HA 0.477 4.813 4.340 -0.007 0.000 0.271 198 R C -1.695 174.321 176.300 -0.472 0.000 0.993 198 R CA -0.708 55.275 56.100 -0.194 0.000 0.931 198 R CB 1.744 32.063 30.300 0.031 0.000 1.206 198 R HN -0.105 nan 8.270 nan 0.000 0.474 199 Y N 0.514 120.877 120.300 0.105 0.000 2.499 199 Y HA 0.358 4.904 4.550 -0.007 0.000 0.347 199 Y C 0.973 176.903 175.900 0.051 0.000 0.987 199 Y CA -0.779 57.367 58.100 0.076 0.000 1.044 199 Y CB 2.111 40.591 38.460 0.034 0.000 1.245 199 Y HN 0.389 nan 8.280 nan 0.000 0.461 200 M N 0.292 119.991 119.600 0.164 0.000 2.615 200 M HA -0.014 4.462 4.480 -0.007 0.000 0.262 200 M C 1.226 177.372 176.300 -0.257 0.000 1.198 200 M CA 0.469 55.816 55.300 0.078 0.000 1.165 200 M CB 0.090 32.867 32.600 0.296 0.000 1.310 200 M HN 0.774 nan 8.290 nan 0.000 0.494 201 D N 0.655 120.678 120.400 -0.628 0.000 2.144 201 D HA -0.199 4.437 4.640 -0.007 0.000 0.200 201 D C 0.989 177.037 176.300 -0.420 0.000 0.978 201 D CA 1.241 54.580 54.000 -1.102 0.000 0.833 201 D CB -0.081 40.070 40.800 -1.082 0.000 0.961 201 D HN 0.362 nan 8.370 nan 0.000 0.470 202 Q N -0.197 119.481 119.800 -0.203 0.000 3.147 202 Q HA 0.206 4.542 4.340 -0.007 0.000 0.224 202 Q C -2.448 173.553 176.000 0.001 0.000 0.901 202 Q CA -1.565 54.181 55.803 -0.096 0.000 0.729 202 Q CB 2.034 30.704 28.738 -0.113 0.000 1.363 202 Q HN -0.167 nan 8.270 nan 0.000 0.467 203 P HA -0.224 nan 4.420 nan 0.000 0.217 203 P C 1.187 178.563 177.300 0.126 0.000 1.151 203 P CA 1.893 65.076 63.100 0.137 0.000 0.849 203 P CB 0.195 31.969 31.700 0.124 0.000 0.787 204 S N -1.002 114.733 115.700 0.059 0.000 2.537 204 S HA -0.117 4.349 4.470 -0.007 0.000 0.240 204 S C 1.745 176.346 174.600 0.002 0.000 0.981 204 S CA 0.609 58.828 58.200 0.032 0.000 0.948 204 S CB -0.930 62.279 63.200 0.015 0.000 0.759 204 S HN 0.152 nan 8.310 nan 0.000 0.531 205 R N 1.651 122.129 120.500 -0.037 0.000 2.241 205 R HA -0.070 4.266 4.340 -0.007 0.000 0.224 205 R C 1.350 177.610 176.300 -0.066 0.000 1.101 205 R CA 1.372 57.362 56.100 -0.183 0.000 0.995 205 R CB -0.358 29.598 30.300 -0.574 0.000 0.870 205 R HN 0.710 nan 8.270 nan 0.000 0.463 206 D N -1.198 119.287 120.400 0.141 0.000 2.340 206 D HA 0.034 4.670 4.640 -0.007 0.000 0.220 206 D C 1.164 177.510 176.300 0.077 0.000 1.039 206 D CA 0.750 54.873 54.000 0.206 0.000 0.866 206 D CB 0.181 41.149 40.800 0.280 0.000 0.913 206 D HN 0.198 nan 8.370 nan 0.000 0.523 207 G N 0.540 109.355 108.800 0.025 0.000 2.184 207 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.264 207 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.264 207 G C 1.311 176.181 174.900 -0.050 0.000 0.975 207 G CA 0.436 45.531 45.100 -0.009 0.000 0.642 207 G HN 0.392 nan 8.290 nan 0.000 0.536 208 R N -0.487 119.948 120.500 -0.108 0.000 2.561 208 R HA 0.233 4.569 4.340 -0.007 0.000 0.213 208 R C 0.989 177.102 176.300 -0.312 0.000 0.885 208 R CA 0.643 56.559 56.100 -0.307 0.000 1.002 208 R CB -0.192 29.718 30.300 -0.650 0.000 1.432 208 R HN 0.318 nan 8.270 nan 0.000 0.651 209 S N 2.391 118.013 115.700 -0.130 0.000 2.593 209 S HA 0.344 4.810 4.470 -0.007 0.000 0.269 209 S C 0.743 175.393 174.600 0.084 0.000 1.334 209 S CA -0.458 57.775 58.200 0.054 0.000 1.015 209 S CB 0.684 63.981 63.200 0.160 0.000 0.912 209 S HN 0.230 nan 8.310 nan 0.000 0.541 210 I N -0.931 119.717 120.570 0.130 0.000 2.577 210 I HA 0.527 4.693 4.170 -0.007 0.000 0.305 210 I C -0.370 175.813 176.117 0.110 0.000 0.986 210 I CA -0.711 60.664 61.300 0.125 0.000 1.189 210 I CB 1.162 39.257 38.000 0.158 0.000 1.355 210 I HN 0.365 nan 8.210 nan 0.000 0.476 211 D N 2.109 122.560 120.400 0.085 0.000 2.398 211 D HA 0.127 4.763 4.640 -0.007 0.000 0.210 211 D C -0.184 176.149 176.300 0.054 0.000 1.094 211 D CA 0.597 54.633 54.000 0.059 0.000 0.839 211 D CB 0.322 41.142 40.800 0.033 0.000 0.963 211 D HN 0.587 nan 8.370 nan 0.000 0.506 212 N N -0.216 118.529 118.700 0.075 0.000 2.405 212 N HA 0.228 4.964 4.740 -0.007 0.000 0.274 212 N C 0.042 175.620 175.510 0.112 0.000 1.170 212 N CA -0.324 52.768 53.050 0.070 0.000 0.848 212 N CB 2.121 40.649 38.487 0.068 0.000 1.629 212 N HN -0.173 nan 8.380 nan 0.000 0.481 213 A N 1.270 124.146 122.820 0.093 0.000 2.125 213 A HA -0.119 4.197 4.320 -0.007 0.000 0.219 213 A C 1.860 179.589 177.584 0.241 0.000 1.156 213 A CA 2.047 54.206 52.037 0.204 0.000 0.671 213 A CB -0.576 18.526 19.000 0.171 0.000 0.794 213 A HN 0.757 nan 8.150 nan 0.000 0.459 214 S N -0.547 115.254 115.700 0.167 0.000 2.447 214 S HA -0.177 4.289 4.470 -0.007 0.000 0.233 214 S C 1.504 176.215 174.600 0.185 0.000 1.006 214 S CA 1.242 59.535 58.200 0.155 0.000 0.957 214 S CB -0.364 62.901 63.200 0.108 0.000 0.773 214 S HN 0.725 nan 8.310 nan 0.000 0.507 215 Q N -0.420 119.504 119.800 0.206 0.000 2.319 215 Q HA 0.263 4.599 4.340 -0.007 0.000 0.202 215 Q C -0.417 175.756 176.000 0.288 0.000 0.896 215 Q CA -0.338 55.599 55.803 0.223 0.000 0.942 215 Q CB 0.073 28.921 28.738 0.183 0.000 1.083 215 Q HN 0.739 nan 8.270 nan 0.000 0.510 216 Y N 1.522 121.923 120.300 0.168 0.000 2.480 216 Y HA 0.076 4.623 4.550 -0.005 0.000 0.338 216 Y C -0.626 175.352 175.900 0.131 0.000 1.220 216 Y CA -0.513 57.638 58.100 0.085 0.000 1.430 216 Y CB 0.329 38.866 38.460 0.128 0.000 1.311 216 Y HN 0.051 nan 8.280 nan 0.000 0.575 217 Y N 1.293 121.201 120.300 -0.653 0.000 2.544 217 Y HA 0.435 4.987 4.550 0.003 0.000 0.342 217 Y C -1.164 174.393 175.900 -0.572 0.000 1.062 217 Y CA -1.952 55.923 58.100 -0.375 0.000 1.023 217 Y CB 0.440 38.802 38.460 -0.163 0.000 1.308 217 Y HN 0.615 nan 8.280 nan 0.000 0.457 218 N N 1.112 119.788 118.700 -0.041 0.000 2.412 218 N HA 0.340 5.076 4.740 -0.007 0.000 0.258 218 N C 0.826 176.360 175.510 0.040 0.000 1.236 218 N CA 1.187 54.228 53.050 -0.015 0.000 0.882 218 N CB 0.451 38.983 38.487 0.075 0.000 1.066 218 N HN 1.177 nan 8.380 nan 0.000 0.465 219 G N 2.087 110.870 108.800 -0.029 0.000 2.176 219 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.232 219 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.232 219 G C 0.250 175.157 174.900 0.012 0.000 0.986 219 G CA -0.444 44.678 45.100 0.035 0.000 0.643 219 G HN 0.621 nan 8.290 nan 0.000 0.522 220 I N 1.790 122.201 120.570 -0.265 0.000 2.710 220 I HA 0.200 4.366 4.170 -0.007 0.000 0.286 220 I C 0.506 176.544 176.117 -0.131 0.000 1.181 220 I CA -0.296 60.770 61.300 -0.390 0.000 1.430 220 I CB 0.483 37.839 38.000 -1.073 0.000 1.367 220 I HN 0.211 nan 8.210 nan 0.000 0.577 221 D N 5.607 125.991 120.400 -0.027 0.000 2.443 221 D HA -0.041 4.595 4.640 -0.007 0.000 0.239 221 D C 1.284 177.537 176.300 -0.078 0.000 1.136 221 D CA 0.010 53.958 54.000 -0.087 0.000 0.879 221 D CB 1.541 42.145 40.800 -0.327 0.000 1.195 221 D HN 0.473 nan 8.370 nan 0.000 0.443 222 V N 2.606 122.479 119.914 -0.068 0.000 2.594 222 V HA -0.217 3.899 4.120 -0.007 0.000 0.253 222 V C 1.440 177.461 176.094 -0.121 0.000 1.069 222 V CA 1.477 63.725 62.300 -0.087 0.000 1.082 222 V CB -1.096 30.666 31.823 -0.102 0.000 0.680 222 V HN 0.534 nan 8.190 nan 0.000 0.469 223 H N -0.955 118.107 119.070 -0.014 0.000 2.547 223 H HA 0.229 4.781 4.556 -0.007 0.000 0.266 223 H C 1.857 177.291 175.328 0.176 0.000 0.988 223 H CA 1.308 57.388 56.048 0.054 0.000 1.147 223 H CB -0.179 29.582 29.762 -0.002 0.000 1.365 223 H HN 0.674 nan 8.280 nan 0.000 0.589 224 H N -1.793 117.388 119.070 0.184 0.000 2.594 224 H HA 0.048 4.601 4.556 -0.006 0.000 0.274 224 H C 2.008 177.412 175.328 0.127 0.000 0.982 224 H CA 0.592 56.729 56.048 0.147 0.000 1.228 224 H CB 0.673 30.506 29.762 0.119 0.000 1.447 224 H HN 0.284 nan 8.280 nan 0.000 0.485 225 S N 0.882 116.718 115.700 0.227 0.000 2.481 225 S HA -0.126 4.340 4.470 -0.007 0.000 0.231 225 S C 2.055 176.834 174.600 0.298 0.000 0.996 225 S CA 0.790 59.149 58.200 0.265 0.000 0.942 225 S CB -0.279 63.069 63.200 0.247 0.000 0.768 225 S HN 0.399 nan 8.310 nan 0.000 0.520 226 S N 1.494 117.329 115.700 0.225 0.000 2.447 226 S HA 0.074 4.540 4.470 -0.007 0.000 0.233 226 S C 2.001 176.730 174.600 0.215 0.000 1.006 226 S CA 0.703 59.027 58.200 0.207 0.000 0.957 226 S CB -1.287 62.020 63.200 0.179 0.000 0.773 226 S HN 0.621 nan 8.310 nan 0.000 0.507 227 G N 1.723 110.648 108.800 0.209 0.000 2.475 227 G HA2 -0.160 3.796 3.960 -0.007 0.000 0.220 227 G HA3 -0.160 3.796 3.960 -0.007 0.000 0.220 227 G C 1.363 176.350 174.900 0.144 0.000 1.125 227 G CA 1.070 46.274 45.100 0.173 0.000 0.755 227 G HN 0.493 nan 8.290 nan 0.000 0.565 228 V N -0.395 119.594 119.914 0.124 0.000 2.261 228 V HA -0.191 3.925 4.120 -0.007 0.000 0.246 228 V C 2.369 178.562 176.094 0.164 0.000 1.047 228 V CA 1.569 63.886 62.300 0.029 0.000 1.015 228 V CB -0.642 30.973 31.823 -0.347 0.000 0.642 228 V HN 0.388 nan 8.190 nan 0.000 0.446 229 Y N 0.629 120.939 120.300 0.017 0.000 2.337 229 Y HA -0.029 4.517 4.550 -0.007 0.000 0.293 229 Y C 2.493 178.440 175.900 0.079 0.000 1.123 229 Y CA 0.717 58.895 58.100 0.131 0.000 1.201 229 Y CB -0.538 38.041 38.460 0.199 0.000 1.011 229 Y HN 0.291 nan 8.280 nan 0.000 0.545 230 N N -0.044 118.786 118.700 0.216 0.000 2.120 230 N HA -0.160 4.576 4.740 -0.007 0.000 0.188 230 N C 2.040 177.671 175.510 0.201 0.000 1.024 230 N CA 1.121 54.273 53.050 0.170 0.000 0.852 230 N CB -0.340 38.243 38.487 0.160 0.000 1.003 230 N HN 0.291 nan 8.380 nan 0.000 0.424 231 R N 0.576 121.158 120.500 0.136 0.000 2.090 231 R HA 0.056 4.392 4.340 -0.007 0.000 0.228 231 R C 1.913 178.254 176.300 0.067 0.000 1.110 231 R CA 1.108 57.263 56.100 0.092 0.000 0.973 231 R CB -0.127 30.195 30.300 0.036 0.000 0.869 231 R HN 0.155 nan 8.270 nan 0.000 0.440 232 A N 0.520 123.343 122.820 0.005 0.000 1.902 232 A HA -0.203 4.113 4.320 -0.007 0.000 0.217 232 A C 1.936 179.452 177.584 -0.114 0.000 1.181 232 A CA 1.267 53.205 52.037 -0.165 0.000 0.623 232 A CB -0.756 18.018 19.000 -0.376 0.000 0.818 232 A HN 0.523 nan 8.150 nan 0.000 0.443 233 F N -0.921 118.942 119.950 -0.144 0.000 2.134 233 F HA -0.185 4.338 4.527 -0.007 0.000 0.299 233 F C 2.126 177.902 175.800 -0.040 0.000 1.097 233 F CA 1.911 59.851 58.000 -0.101 0.000 1.264 233 F CB -0.540 38.352 39.000 -0.180 0.000 1.001 233 F HN 0.383 nan 8.300 nan 0.000 0.479 234 Y N 0.660 120.924 120.300 -0.060 0.000 2.145 234 Y HA -0.224 4.323 4.550 -0.005 0.000 0.286 234 Y C 2.046 177.689 175.900 -0.428 0.000 1.145 234 Y CA 2.055 59.944 58.100 -0.352 0.000 1.148 234 Y CB -0.569 37.715 38.460 -0.292 0.000 0.981 234 Y HN 0.105 nan 8.280 nan 0.000 0.507 235 L N -0.760 120.366 121.223 -0.162 0.000 2.046 235 L HA -0.216 4.120 4.340 -0.007 0.000 0.208 235 L C 2.390 179.005 176.870 -0.424 0.000 1.077 235 L CA 1.137 55.826 54.840 -0.251 0.000 0.747 235 L CB -0.697 41.269 42.059 -0.155 0.000 0.896 235 L HN 0.332 nan 8.230 nan 0.000 0.432 236 L N 0.125 121.056 121.223 -0.487 0.000 2.027 236 L HA -0.093 4.243 4.340 -0.007 0.000 0.206 236 L C 2.631 179.126 176.870 -0.625 0.000 1.074 236 L CA 1.999 56.432 54.840 -0.678 0.000 0.745 236 L CB -0.753 40.896 42.059 -0.683 0.000 0.898 236 L HN 0.130 nan 8.230 nan 0.000 0.433 237 A N -0.703 121.763 122.820 -0.591 0.000 1.978 237 A HA -0.180 4.137 4.320 -0.007 0.000 0.220 237 A C 1.826 179.209 177.584 -0.334 0.000 1.170 237 A CA 1.793 53.567 52.037 -0.438 0.000 0.636 237 A CB -0.679 18.019 19.000 -0.503 0.000 0.810 237 A HN 0.656 nan 8.150 nan 0.000 0.448 238 N N 0.310 118.711 118.700 -0.497 0.000 2.268 238 N HA 0.082 4.818 4.740 -0.007 0.000 0.204 238 N C -0.436 174.916 175.510 -0.263 0.000 1.124 238 N CA 0.109 52.909 53.050 -0.416 0.000 0.838 238 N CB 0.324 38.399 38.487 -0.686 0.000 0.994 238 N HN 0.233 nan 8.380 nan 0.000 0.489 239 S N 1.890 117.447 115.700 -0.237 0.000 2.565 239 S HA 0.318 4.784 4.470 -0.007 0.000 0.274 239 S C -2.314 172.307 174.600 0.035 0.000 1.309 239 S CA -0.901 57.212 58.200 -0.146 0.000 1.043 239 S CB 1.392 64.412 63.200 -0.302 0.000 0.939 239 S HN 0.041 nan 8.310 nan 0.000 0.504 240 P HA 0.178 nan 4.420 nan 0.000 0.264 240 P C 0.918 178.285 177.300 0.112 0.000 1.193 240 P CA 0.966 64.094 63.100 0.048 0.000 0.763 240 P CB 0.262 31.973 31.700 0.018 0.000 0.810 241 G N 0.424 109.232 108.800 0.013 0.000 2.217 241 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.246 241 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.246 241 G C -0.406 174.308 174.900 -0.309 0.000 0.990 241 G CA -0.588 44.434 45.100 -0.129 0.000 0.627 241 G HN 0.389 nan 8.290 nan 0.000 0.522 242 W N 1.424 122.594 121.300 -0.217 0.000 2.671 242 W HA 0.660 5.317 4.660 -0.005 0.000 0.360 242 W C 0.158 176.521 176.519 -0.261 0.000 1.128 242 W CA 0.321 57.500 57.345 -0.277 0.000 1.184 242 W CB 1.238 30.532 29.460 -0.277 0.000 1.415 242 W HN 0.360 nan 8.180 nan 0.000 0.604 243 D N -2.624 117.741 120.400 -0.058 0.000 2.677 243 D HA 0.245 4.881 4.640 -0.007 0.000 0.298 243 D C 0.314 176.387 176.300 -0.377 0.000 1.250 243 D CA -0.686 53.169 54.000 -0.242 0.000 0.888 243 D CB 0.481 41.123 40.800 -0.264 0.000 1.397 243 D HN 0.176 nan 8.370 nan 0.000 0.461 244 T N -0.619 113.507 114.554 -0.714 0.000 2.759 244 T HA -0.166 4.180 4.350 -0.007 0.000 0.269 244 T C 1.639 176.187 174.700 -0.253 0.000 1.042 244 T CA 1.876 63.658 62.100 -0.529 0.000 1.140 244 T CB -0.231 68.254 68.868 -0.637 0.000 0.864 244 T HN 0.462 nan 8.240 nan 0.000 0.455 245 R N 1.184 121.387 120.500 -0.496 0.000 2.070 245 R HA -0.062 4.275 4.340 -0.007 0.000 0.233 245 R C 2.338 178.554 176.300 -0.141 0.000 1.137 245 R CA 1.459 57.347 56.100 -0.354 0.000 0.945 245 R CB -0.092 29.821 30.300 -0.646 0.000 0.845 245 R HN 0.285 nan 8.270 nan 0.000 0.430 246 K N -0.007 120.298 120.400 -0.158 0.000 2.063 246 K HA -0.131 4.185 4.320 -0.007 0.000 0.208 246 K C 2.127 178.954 176.600 0.379 0.000 1.048 246 K CA 1.497 57.765 56.287 -0.032 0.000 0.928 246 K CB -0.186 32.025 32.500 -0.482 0.000 0.713 246 K HN 0.276 nan 8.250 nan 0.000 0.442 247 A N 1.007 124.049 122.820 0.370 0.000 1.902 247 A HA -0.179 4.137 4.320 -0.007 0.000 0.217 247 A C 1.990 180.042 177.584 0.781 0.000 1.181 247 A CA 1.206 53.488 52.037 0.408 0.000 0.623 247 A CB -0.646 18.228 19.000 -0.210 0.000 0.818 247 A HN 0.322 nan 8.150 nan 0.000 0.443 248 F N 1.065 121.389 119.950 0.623 0.000 2.186 248 F HA -0.088 4.435 4.527 -0.007 0.000 0.299 248 F C 2.146 178.303 175.800 0.595 0.000 1.090 248 F CA 1.745 60.144 58.000 0.666 0.000 1.307 248 F CB -0.425 38.900 39.000 0.543 0.000 1.019 248 F HN 0.392 nan 8.300 nan 0.000 0.489 249 E N -0.144 120.370 120.200 0.523 0.000 2.085 249 E HA -0.224 4.122 4.350 -0.007 0.000 0.194 249 E C 2.295 179.083 176.600 0.313 0.000 0.994 249 E CA 2.092 58.780 56.400 0.479 0.000 0.801 249 E CB -0.488 29.435 29.700 0.372 0.000 0.743 249 E HN 0.454 nan 8.360 nan 0.000 0.453 250 V N -1.508 118.611 119.914 0.341 0.000 2.667 250 V HA -0.158 3.958 4.120 -0.007 0.000 0.252 250 V C 1.901 177.998 176.094 0.004 0.000 1.065 250 V CA 1.328 63.736 62.300 0.180 0.000 1.083 250 V CB -0.693 31.255 31.823 0.208 0.000 0.692 250 V HN 0.063 nan 8.190 nan 0.000 0.468 251 F N 0.370 120.409 119.950 0.148 0.000 2.234 251 F HA 0.092 4.615 4.527 -0.007 0.000 0.296 251 F C 2.422 178.122 175.800 -0.167 0.000 1.089 251 F CA 1.567 59.630 58.000 0.105 0.000 1.343 251 F CB -0.370 38.868 39.000 0.398 0.000 1.040 251 F HN -0.037 nan 8.300 nan 0.000 0.498 252 V N -0.019 119.834 119.914 -0.103 0.000 2.295 252 V HA -0.280 3.836 4.120 -0.007 0.000 0.246 252 V C 1.897 177.747 176.094 -0.407 0.000 1.049 252 V CA 2.037 64.104 62.300 -0.389 0.000 1.024 252 V CB -0.505 30.640 31.823 -1.130 0.000 0.648 252 V HN 0.205 nan 8.190 nan 0.000 0.447 253 D N 0.487 120.742 120.400 -0.242 0.000 2.123 253 D HA -0.146 4.490 4.640 -0.007 0.000 0.196 253 D C 2.216 178.364 176.300 -0.253 0.000 0.992 253 D CA 1.703 55.622 54.000 -0.135 0.000 0.833 253 D CB -0.407 40.495 40.800 0.171 0.000 0.954 253 D HN 0.436 nan 8.370 nan 0.000 0.455 254 A N 0.563 123.173 122.820 -0.350 0.000 1.902 254 A HA -0.236 4.080 4.320 -0.007 0.000 0.217 254 A C 2.018 178.942 177.584 -1.100 0.000 1.181 254 A CA 1.836 53.493 52.037 -0.633 0.000 0.623 254 A CB -0.970 17.467 19.000 -0.939 0.000 0.818 254 A HN 0.316 nan 8.150 nan 0.000 0.443 255 N N -1.023 116.962 118.700 -1.193 0.000 2.120 255 N HA -0.169 4.567 4.740 -0.007 0.000 0.188 255 N C 2.013 177.190 175.510 -0.554 0.000 1.024 255 N CA 1.225 53.785 53.050 -0.816 0.000 0.852 255 N CB -0.061 37.950 38.487 -0.792 0.000 1.003 255 N HN 0.491 nan 8.380 nan 0.000 0.424 256 R N -1.221 118.891 120.500 -0.647 0.000 2.093 256 R HA -0.056 4.280 4.340 -0.007 0.000 0.224 256 R C 0.969 176.822 176.300 -0.745 0.000 1.101 256 R CA 1.113 56.744 56.100 -0.783 0.000 0.979 256 R CB 0.008 29.644 30.300 -1.107 0.000 0.877 256 R HN 0.409 nan 8.270 nan 0.000 0.441 257 Y N -2.840 117.207 120.300 -0.422 0.000 2.535 257 Y HA 0.192 4.738 4.550 -0.006 0.000 0.264 257 Y C 1.012 176.481 175.900 -0.718 0.000 1.087 257 Y CA -0.191 57.535 58.100 -0.623 0.000 1.285 257 Y CB 0.262 38.173 38.460 -0.916 0.000 1.200 257 Y HN -0.061 nan 8.280 nan 0.000 0.514 258 Y N -2.967 117.330 120.300 -0.006 0.000 2.638 258 Y HA 0.162 4.708 4.550 -0.007 0.000 0.275 258 Y C 0.492 176.487 175.900 0.159 0.000 1.122 258 Y CA -1.291 56.838 58.100 0.047 0.000 1.266 258 Y CB -0.266 38.213 38.460 0.032 0.000 1.317 258 Y HN -0.175 nan 8.280 nan 0.000 0.501 259 W N 2.517 123.879 121.300 0.103 0.000 2.148 259 W HA 0.354 5.011 4.660 -0.005 0.000 0.347 259 W C 0.850 177.351 176.519 -0.030 0.000 1.288 259 W CA -0.442 56.919 57.345 0.027 0.000 1.252 259 W CB -0.099 29.354 29.460 -0.012 0.000 1.156 259 W HN -0.055 nan 8.180 nan 0.000 0.580 260 T N -1.729 112.930 114.554 0.175 0.000 2.927 260 T HA 0.652 4.999 4.350 -0.007 0.000 0.286 260 T C 0.891 175.583 174.700 -0.014 0.000 1.040 260 T CA -0.212 61.920 62.100 0.053 0.000 1.010 260 T CB 1.611 70.494 68.868 0.025 0.000 1.177 260 T HN 0.407 nan 8.240 nan 0.000 0.546 261 A N 0.515 123.309 122.820 -0.043 0.000 2.070 261 A HA 0.091 4.407 4.320 -0.007 0.000 0.220 261 A C 1.951 179.466 177.584 -0.114 0.000 1.159 261 A CA 1.726 53.714 52.037 -0.082 0.000 0.656 261 A CB -1.226 17.733 19.000 -0.068 0.000 0.800 261 A HN 1.185 nan 8.150 nan 0.000 0.453 262 T N -3.223 111.270 114.554 -0.101 0.000 3.252 262 T HA 0.373 4.719 4.350 -0.007 0.000 0.286 262 T C 0.224 174.832 174.700 -0.153 0.000 1.013 262 T CA 0.114 62.139 62.100 -0.125 0.000 0.914 262 T CB -0.157 68.656 68.868 -0.091 0.000 1.131 262 T HN 0.073 nan 8.240 nan 0.000 0.529 263 S N 3.454 119.048 115.700 -0.176 0.000 2.563 263 S HA 0.220 4.686 4.470 -0.007 0.000 0.284 263 S C 0.667 175.089 174.600 -0.297 0.000 1.331 263 S CA -0.551 57.521 58.200 -0.214 0.000 1.047 263 S CB 0.183 63.211 63.200 -0.287 0.000 0.859 263 S HN 0.868 nan 8.310 nan 0.000 0.514 264 N N 0.757 119.298 118.700 -0.265 0.000 2.741 264 N HA 0.327 5.064 4.740 -0.007 0.000 0.310 264 N C 0.304 175.667 175.510 -0.245 0.000 1.295 264 N CA -1.006 51.843 53.050 -0.336 0.000 0.893 264 N CB 0.461 38.761 38.487 -0.311 0.000 1.247 264 N HN 0.539 nan 8.380 nan 0.000 0.596 265 Y N -0.119 120.018 120.300 -0.271 0.000 2.040 265 Y HA -0.294 4.252 4.550 -0.008 0.000 0.275 265 Y C 2.193 178.057 175.900 -0.060 0.000 1.171 265 Y CA 1.574 59.605 58.100 -0.115 0.000 1.123 265 Y CB -0.458 37.985 38.460 -0.028 0.000 0.963 265 Y HN 0.604 nan 8.280 nan 0.000 0.493 266 N N -0.222 118.521 118.700 0.073 0.000 2.058 266 N HA -0.189 4.547 4.740 -0.007 0.000 0.191 266 N C 1.996 177.469 175.510 -0.062 0.000 1.037 266 N CA 1.509 54.544 53.050 -0.024 0.000 0.848 266 N CB -0.277 38.197 38.487 -0.022 0.000 1.021 266 N HN 0.289 nan 8.380 nan 0.000 0.422 267 S N 0.175 115.841 115.700 -0.056 0.000 2.402 267 S HA -0.036 4.430 4.470 -0.007 0.000 0.229 267 S C 2.102 176.704 174.600 0.003 0.000 1.021 267 S CA 1.060 59.238 58.200 -0.037 0.000 0.974 267 S CB -0.687 62.486 63.200 -0.044 0.000 0.800 267 S HN 0.376 nan 8.310 nan 0.000 0.484 268 G N 1.301 110.082 108.800 -0.031 0.000 2.422 268 G HA2 0.140 4.097 3.960 -0.007 0.000 0.218 268 G HA3 0.140 4.097 3.960 -0.007 0.000 0.218 268 G C 1.638 176.699 174.900 0.268 0.000 1.140 268 G CA 0.607 45.738 45.100 0.051 0.000 0.775 268 G HN 0.767 nan 8.290 nan 0.000 0.545 269 A N 0.153 122.903 122.820 -0.117 0.000 1.972 269 A HA -0.070 4.246 4.320 -0.007 0.000 0.219 269 A C 2.551 180.017 177.584 -0.197 0.000 1.169 269 A CA 1.694 53.376 52.037 -0.591 0.000 0.635 269 A CB -0.944 17.397 19.000 -1.098 0.000 0.810 269 A HN 0.420 nan 8.150 nan 0.000 0.446 270 C N -1.021 118.226 119.300 -0.088 0.000 2.398 270 C HA -0.070 4.386 4.460 -0.007 0.000 0.276 270 C C 2.971 177.900 174.990 -0.102 0.000 1.222 270 C CA 0.753 59.726 59.018 -0.074 0.000 1.746 270 C CB -1.677 26.031 27.740 -0.054 0.000 2.039 270 C HN 0.697 nan 8.230 nan 0.000 0.470 271 G N 0.053 108.850 108.800 -0.004 0.000 2.422 271 G HA2 -0.091 3.865 3.960 -0.007 0.000 0.218 271 G HA3 -0.091 3.865 3.960 -0.007 0.000 0.218 271 G C 1.605 176.462 174.900 -0.072 0.000 1.140 271 G CA 1.236 46.269 45.100 -0.112 0.000 0.775 271 G HN 0.433 nan 8.290 nan 0.000 0.545 272 V N 1.040 120.974 119.914 0.033 0.000 2.379 272 V HA -0.065 4.051 4.120 -0.007 0.000 0.245 272 V C 2.731 178.821 176.094 -0.006 0.000 1.044 272 V CA 1.178 63.453 62.300 -0.042 0.000 1.036 272 V CB -0.340 31.438 31.823 -0.075 0.000 0.664 272 V HN 0.366 nan 8.190 nan 0.000 0.453 273 I N -0.124 120.462 120.570 0.026 0.000 2.226 273 I HA -0.242 3.924 4.170 -0.007 0.000 0.245 273 I C 2.760 178.866 176.117 -0.019 0.000 1.100 273 I CA 1.675 62.995 61.300 0.034 0.000 1.374 273 I CB -0.409 37.609 38.000 0.029 0.000 1.057 273 I HN 0.213 nan 8.210 nan 0.000 0.413 274 R N 0.700 121.128 120.500 -0.120 0.000 2.096 274 R HA -0.145 4.191 4.340 -0.007 0.000 0.235 274 R C 2.405 178.652 176.300 -0.089 0.000 1.127 274 R CA 1.769 57.756 56.100 -0.188 0.000 0.968 274 R CB -0.052 29.954 30.300 -0.490 0.000 0.861 274 R HN 0.218 nan 8.270 nan 0.000 0.440 275 S N 0.365 116.050 115.700 -0.025 0.000 2.382 275 S HA -0.111 4.355 4.470 -0.007 0.000 0.228 275 S C 1.932 176.556 174.600 0.040 0.000 1.027 275 S CA 1.068 59.322 58.200 0.089 0.000 0.991 275 S CB -0.118 63.162 63.200 0.132 0.000 0.823 275 S HN 0.553 nan 8.310 nan 0.000 0.469 276 A N 1.461 124.333 122.820 0.086 0.000 1.902 276 A HA -0.191 4.125 4.320 -0.007 0.000 0.217 276 A C 2.104 179.709 177.584 0.036 0.000 1.181 276 A CA 1.470 53.607 52.037 0.167 0.000 0.623 276 A CB -0.653 18.548 19.000 0.335 0.000 0.818 276 A HN 0.532 nan 8.150 nan 0.000 0.443 277 Q N -0.314 119.500 119.800 0.024 0.000 2.084 277 Q HA -0.191 4.145 4.340 -0.007 0.000 0.202 277 Q C 1.912 177.878 176.000 -0.056 0.000 0.978 277 Q CA 1.695 57.493 55.803 -0.008 0.000 0.844 277 Q CB -0.319 28.412 28.738 -0.013 0.000 0.898 277 Q HN 0.809 nan 8.270 nan 0.000 0.426 278 N N 0.265 118.930 118.700 -0.060 0.000 2.149 278 N HA -0.144 4.592 4.740 -0.007 0.000 0.188 278 N C 1.273 176.688 175.510 -0.157 0.000 1.019 278 N CA 0.699 53.704 53.050 -0.075 0.000 0.857 278 N CB 0.001 38.472 38.487 -0.026 0.000 0.997 278 N HN 0.109 nan 8.380 nan 0.000 0.426 279 R N 0.717 121.045 120.500 -0.288 0.000 2.317 279 R HA 0.173 4.509 4.340 -0.007 0.000 0.208 279 R C -0.271 175.703 176.300 -0.544 0.000 0.914 279 R CA 0.034 55.802 56.100 -0.553 0.000 1.060 279 R CB -0.059 29.594 30.300 -1.078 0.000 1.015 279 R HN 0.310 nan 8.270 nan 0.000 0.498 280 N N -0.525 118.019 118.700 -0.260 0.000 2.776 280 N HA -0.198 4.538 4.740 -0.007 0.000 0.249 280 N C -1.069 174.465 175.510 0.041 0.000 1.111 280 N CA 0.182 53.175 53.050 -0.096 0.000 0.711 280 N CB -0.693 37.751 38.487 -0.073 0.000 1.065 280 N HN 0.122 nan 8.380 nan 0.000 0.556 281 Y N 0.540 120.793 120.300 -0.079 0.000 2.480 281 Y HA 0.403 4.949 4.550 -0.007 0.000 0.323 281 Y C 1.078 177.005 175.900 0.046 0.000 1.267 281 Y CA -1.811 56.200 58.100 -0.148 0.000 1.336 281 Y CB 0.727 39.017 38.460 -0.282 0.000 1.361 281 Y HN -0.075 nan 8.280 nan 0.000 0.518 282 S N 0.778 116.678 115.700 0.334 0.000 2.443 282 S HA 0.313 4.780 4.470 -0.007 0.000 0.284 282 S C 0.931 175.741 174.600 0.349 0.000 1.206 282 S CA -0.033 58.367 58.200 0.334 0.000 1.074 282 S CB -0.061 63.353 63.200 0.356 0.000 0.963 282 S HN 0.762 nan 8.310 nan 0.000 0.501 283 A N 5.564 128.503 122.820 0.198 0.000 1.969 283 A HA 0.159 4.475 4.320 -0.007 0.000 0.218 283 A C 2.355 179.995 177.584 0.092 0.000 1.169 283 A CA 1.479 53.598 52.037 0.136 0.000 0.635 283 A CB -1.084 17.965 19.000 0.082 0.000 0.810 283 A HN 1.124 nan 8.150 nan 0.000 0.445 284 A N 0.340 123.210 122.820 0.085 0.000 1.877 284 A HA -0.196 4.120 4.320 -0.007 0.000 0.216 284 A C 1.770 179.359 177.584 0.008 0.000 1.186 284 A CA 1.852 53.916 52.037 0.046 0.000 0.620 284 A CB -0.570 18.457 19.000 0.045 0.000 0.822 284 A HN 0.452 nan 8.150 nan 0.000 0.443 285 D N -0.228 120.182 120.400 0.016 0.000 2.117 285 D HA -0.106 4.530 4.640 -0.007 0.000 0.197 285 D C 2.092 178.222 176.300 -0.283 0.000 0.987 285 D CA 1.507 55.426 54.000 -0.135 0.000 0.829 285 D CB -0.416 40.295 40.800 -0.147 0.000 0.961 285 D HN 0.244 nan 8.370 nan 0.000 0.460 286 V N 1.003 120.778 119.914 -0.231 0.000 2.307 286 V HA -0.206 3.910 4.120 -0.007 0.000 0.245 286 V C 2.516 178.562 176.094 -0.081 0.000 1.045 286 V CA 1.838 63.981 62.300 -0.261 0.000 1.024 286 V CB -0.873 30.891 31.823 -0.099 0.000 0.651 286 V HN 0.201 nan 8.190 nan 0.000 0.449 287 T N -0.195 114.374 114.554 0.026 0.000 2.720 287 T HA -0.259 4.087 4.350 -0.007 0.000 0.268 287 T C 2.041 176.769 174.700 0.048 0.000 1.037 287 T CA 1.917 64.071 62.100 0.091 0.000 1.144 287 T CB -0.286 68.615 68.868 0.056 0.000 0.864 287 T HN 0.406 nan 8.240 nan 0.000 0.444 288 R N 0.903 121.385 120.500 -0.029 0.000 2.075 288 R HA -0.013 4.323 4.340 -0.007 0.000 0.232 288 R C 2.627 178.876 176.300 -0.085 0.000 1.126 288 R CA 1.340 57.411 56.100 -0.048 0.000 0.963 288 R CB -0.455 29.804 30.300 -0.069 0.000 0.858 288 R HN 0.373 nan 8.270 nan 0.000 0.435 289 A N 0.463 123.169 122.820 -0.191 0.000 1.908 289 A HA -0.163 4.153 4.320 -0.007 0.000 0.218 289 A C 1.904 179.354 177.584 -0.223 0.000 1.181 289 A CA 1.288 53.159 52.037 -0.277 0.000 0.627 289 A CB -0.671 18.045 19.000 -0.473 0.000 0.818 289 A HN 0.362 nan 8.150 nan 0.000 0.445 290 F N 1.166 121.063 119.950 -0.089 0.000 2.146 290 F HA -0.137 4.386 4.527 -0.007 0.000 0.298 290 F C 3.015 178.786 175.800 -0.048 0.000 1.096 290 F CA 1.496 59.450 58.000 -0.076 0.000 1.275 290 F CB -0.691 38.264 39.000 -0.074 0.000 1.008 290 F HN 0.352 nan 8.300 nan 0.000 0.480 291 S N -1.409 114.381 115.700 0.150 0.000 2.399 291 S HA -0.180 4.286 4.470 -0.007 0.000 0.231 291 S C 1.928 176.558 174.600 0.051 0.000 1.022 291 S CA 1.687 59.938 58.200 0.084 0.000 0.983 291 S CB -1.237 61.995 63.200 0.054 0.000 0.803 291 S HN 0.346 nan 8.310 nan 0.000 0.480 292 T N 2.220 116.788 114.554 0.024 0.000 2.881 292 T HA -0.005 4.341 4.350 -0.007 0.000 0.270 292 T C 1.524 176.235 174.700 0.018 0.000 1.068 292 T CA 1.399 63.503 62.100 0.007 0.000 1.131 292 T CB -0.412 68.442 68.868 -0.023 0.000 0.871 292 T HN 0.623 nan 8.240 nan 0.000 0.479 293 V N -1.505 118.429 119.914 0.033 0.000 3.342 293 V HA 0.681 4.797 4.120 -0.007 0.000 0.322 293 V C 1.317 177.439 176.094 0.046 0.000 1.370 293 V CA -0.021 62.299 62.300 0.035 0.000 1.170 293 V CB -0.722 31.117 31.823 0.026 0.000 1.101 293 V HN 0.448 nan 8.190 nan 0.000 0.442 294 G N 0.079 108.915 108.800 0.060 0.000 2.147 294 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.244 294 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.244 294 G C -0.037 174.909 174.900 0.077 0.000 1.005 294 G CA 0.186 45.327 45.100 0.067 0.000 0.713 294 G HN 0.914 nan 8.290 nan 0.000 0.515 295 V N 1.153 121.124 119.914 0.095 0.000 2.459 295 V HA 0.869 4.985 4.120 -0.007 0.000 0.295 295 V C 0.446 176.569 176.094 0.048 0.000 1.029 295 V CA 0.239 62.588 62.300 0.081 0.000 0.874 295 V CB 1.857 33.745 31.823 0.107 0.000 0.985 295 V HN 0.956 nan 8.190 nan 0.000 0.438 296 T N 0.582 115.135 114.554 -0.001 0.000 2.933 296 T HA 0.398 4.744 4.350 -0.007 0.000 0.305 296 T C -0.543 174.126 174.700 -0.051 0.000 1.092 296 T CA -0.627 61.464 62.100 -0.015 0.000 1.008 296 T CB 1.036 69.910 68.868 0.011 0.000 1.102 296 T HN 0.567 nan 8.240 nan 0.000 0.469 297 C N 4.347 123.610 119.300 -0.063 0.000 2.629 297 C HA 0.451 4.907 4.460 -0.007 0.000 0.410 297 C C -1.023 173.946 174.990 -0.035 0.000 1.339 297 C CA -0.540 58.440 59.018 -0.064 0.000 1.810 297 C CB -0.852 26.851 27.740 -0.063 0.000 2.549 297 C HN 0.792 nan 8.230 nan 0.000 0.589 298 P HA 0.000 nan 4.420 nan 0.000 0.216 298 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 298 P CB 0.000 31.687 31.700 -0.022 0.000 0.726