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 1wxx_1_B DATA FIRST_RESID 2 DATA SEQUENCE RIQVNAKGAA RLLSRHLWVF RRDVVSGPET PGLYPVYWGR RFLALALYNP DATA SEQUENCE HTDLAVRAYR FAPAEDPVAA LLENLAQALA RREAVLRQDP EGGYRLVHAE DATA SEQUENCE GDLLPGLVVD YYAGHAVVQA TAHAWEGLLP QVAEALRPHV QSVLAKNDAR DATA SEQUENCE TRELEGLPLY VRPLLGEVPE RVQVQEGRVR YLVDLRAGQK TGAYLDQREN DATA SEQUENCE RLYXERFRGE RALDVFSYAG GFALHLALGF REVVAVDSSA EALRRAEENA DATA SEQUENCE RLNGLGNVRV LEANAFDLLR RLEKEGERFD LVVLDPPAFA KGKKDVERAY DATA SEQUENCE RAYKEVNLRA IKLLKEGGIL ATASCSHHXT EPLFYAXVAE AAQDAHRLLR DATA SEQUENCE VVEKRGQPFD HPVLLNHPET HYLKFAVFQV L 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.173 176.300 -0.212 0.000 0.893 2 R CA 0.000 56.049 56.100 -0.085 0.000 0.921 2 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 3 I N 2.420 122.901 120.570 -0.149 0.000 2.354 3 I HA 0.282 4.451 4.170 -0.001 0.000 0.292 3 I C -0.350 175.727 176.117 -0.066 0.000 0.989 3 I CA -0.548 60.594 61.300 -0.263 0.000 1.188 3 I CB 1.531 39.342 38.000 -0.315 0.000 1.342 3 I HN 0.392 nan 8.210 nan 0.000 0.457 4 Q N 5.811 125.574 119.800 -0.062 0.000 2.322 4 Q HA 0.538 4.878 4.340 -0.001 0.000 0.265 4 Q C -0.358 175.675 176.000 0.055 0.000 0.985 4 Q CA -0.610 55.217 55.803 0.041 0.000 0.849 4 Q CB 3.033 31.788 28.738 0.028 0.000 1.274 4 Q HN 0.568 nan 8.270 nan 0.000 0.449 5 V N 0.048 120.026 119.914 0.108 0.000 2.881 5 V HA 0.624 4.743 4.120 -0.001 0.000 0.316 5 V C 0.074 176.245 176.094 0.129 0.000 1.070 5 V CA -1.096 61.252 62.300 0.080 0.000 0.976 5 V CB 1.634 33.470 31.823 0.022 0.000 1.038 5 V HN 0.807 nan 8.190 nan 0.000 0.446 6 N N 2.193 120.931 118.700 0.064 0.000 2.366 6 N HA 0.470 5.210 4.740 -0.001 0.000 0.277 6 N C 1.072 176.513 175.510 -0.115 0.000 1.275 6 N CA 0.019 53.122 53.050 0.088 0.000 0.964 6 N CB 0.452 38.979 38.487 0.067 0.000 1.167 6 N HN 0.942 nan 8.380 nan 0.000 0.568 7 A N -0.189 122.603 122.820 -0.046 0.000 1.908 7 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 7 A C 1.961 179.303 177.584 -0.403 0.000 1.181 7 A CA 1.538 53.370 52.037 -0.342 0.000 0.627 7 A CB -0.782 18.243 19.000 0.042 0.000 0.818 7 A HN 0.739 nan 8.150 nan 0.000 0.445 8 K N -0.999 119.291 120.400 -0.183 0.000 2.026 8 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 8 K C 2.189 178.698 176.600 -0.151 0.000 1.048 8 K CA 1.113 57.317 56.287 -0.137 0.000 0.929 8 K CB -0.501 31.967 32.500 -0.053 0.000 0.713 8 K HN 0.468 nan 8.250 nan 0.000 0.439 9 G N 1.150 109.874 108.800 -0.127 0.000 2.442 9 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.219 9 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.219 9 G C 1.615 176.416 174.900 -0.165 0.000 1.141 9 G CA 1.032 46.082 45.100 -0.082 0.000 0.763 9 G HN 0.361 nan 8.290 nan 0.000 0.554 10 A N 1.185 123.777 122.820 -0.380 0.000 1.902 10 A HA 0.274 4.593 4.320 -0.001 0.000 0.217 10 A C 2.809 180.165 177.584 -0.380 0.000 1.181 10 A CA 2.224 53.958 52.037 -0.505 0.000 0.623 10 A CB -0.773 17.442 19.000 -1.308 0.000 0.818 10 A HN 0.800 nan 8.150 nan 0.000 0.443 11 A N -0.361 122.224 122.820 -0.392 0.000 1.972 11 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 11 A C 2.224 179.736 177.584 -0.121 0.000 1.169 11 A CA 1.442 53.337 52.037 -0.236 0.000 0.635 11 A CB -0.412 18.468 19.000 -0.200 0.000 0.810 11 A HN 0.565 nan 8.150 nan 0.000 0.446 12 R N -0.612 119.837 120.500 -0.085 0.000 2.066 12 R HA 0.002 4.342 4.340 -0.001 0.000 0.232 12 R C 1.998 178.330 176.300 0.052 0.000 1.131 12 R CA 1.452 57.551 56.100 -0.002 0.000 0.955 12 R CB -0.478 29.843 30.300 0.034 0.000 0.851 12 R HN 0.488 nan 8.270 nan 0.000 0.432 13 L N 0.611 121.863 121.223 0.049 0.000 2.093 13 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 13 L C 2.271 179.139 176.870 -0.003 0.000 1.085 13 L CA 1.003 55.923 54.840 0.133 0.000 0.755 13 L CB -0.315 41.829 42.059 0.142 0.000 0.904 13 L HN 0.206 nan 8.230 nan 0.000 0.435 14 L N -0.505 120.681 121.223 -0.063 0.000 2.201 14 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 14 L C 2.581 179.368 176.870 -0.139 0.000 1.105 14 L CA 1.246 56.024 54.840 -0.104 0.000 0.775 14 L CB -0.433 41.583 42.059 -0.071 0.000 0.913 14 L HN 0.368 nan 8.230 nan 0.000 0.440 15 S N -1.243 114.397 115.700 -0.099 0.000 2.603 15 S HA -0.010 4.459 4.470 -0.001 0.000 0.220 15 S C 0.908 175.439 174.600 -0.115 0.000 0.967 15 S CA -0.339 57.812 58.200 -0.082 0.000 0.920 15 S CB 0.103 63.284 63.200 -0.032 0.000 0.773 15 S HN 0.369 nan 8.310 nan 0.000 0.529 16 R N 0.057 120.433 120.500 -0.207 0.000 3.774 16 R HA -0.158 4.181 4.340 -0.001 0.000 0.320 16 R C -0.364 175.935 176.300 -0.002 0.000 1.175 16 R CA 0.933 56.836 56.100 -0.329 0.000 0.849 16 R CB -3.136 26.911 30.300 -0.421 0.000 1.365 16 R HN 0.832 nan 8.270 nan 0.000 0.502 17 H N 0.060 119.151 119.070 0.035 0.000 2.551 17 H HA 0.361 4.917 4.556 -0.001 0.000 0.358 17 H C 1.616 177.094 175.328 0.251 0.000 1.151 17 H CA 0.029 56.130 56.048 0.089 0.000 1.374 17 H CB 0.635 30.394 29.762 -0.006 0.000 1.473 17 H HN 0.090 nan 8.280 nan 0.000 0.574 18 L N 2.287 123.590 121.223 0.133 0.000 2.607 18 L HA 0.152 4.492 4.340 -0.001 0.000 0.228 18 L C -0.316 176.814 176.870 0.433 0.000 1.123 18 L CA -0.270 54.702 54.840 0.219 0.000 0.890 18 L CB 0.096 42.121 42.059 -0.055 0.000 1.103 18 L HN 0.428 nan 8.230 nan 0.000 0.468 19 W N 0.527 122.107 121.300 0.467 0.000 2.606 19 W HA 0.592 5.251 4.660 -0.001 0.000 0.332 19 W C -0.636 175.905 176.519 0.038 0.000 1.052 19 W CA -1.262 56.189 57.345 0.178 0.000 1.223 19 W CB 1.369 30.888 29.460 0.098 0.000 1.383 19 W HN -0.475 nan 8.180 nan 0.000 0.524 20 V N 4.193 124.156 119.914 0.081 0.000 2.525 20 V HA 0.361 4.481 4.120 -0.001 0.000 0.299 20 V C -0.469 175.549 176.094 -0.126 0.000 1.034 20 V CA -0.983 61.349 62.300 0.054 0.000 0.863 20 V CB 1.029 32.904 31.823 0.086 0.000 0.999 20 V HN 0.226 nan 8.190 nan 0.000 0.423 21 F N 2.554 122.558 119.950 0.089 0.000 2.370 21 F HA 0.462 4.989 4.527 -0.001 0.000 0.324 21 F C 1.696 177.522 175.800 0.043 0.000 1.116 21 F CA -0.402 57.626 58.000 0.045 0.000 1.123 21 F CB 0.619 39.636 39.000 0.028 0.000 1.238 21 F HN 0.464 nan 8.300 nan 0.000 0.536 22 R N 1.277 121.893 120.500 0.194 0.000 2.133 22 R HA -0.235 4.105 4.340 -0.001 0.000 0.247 22 R C 2.212 178.584 176.300 0.120 0.000 1.151 22 R CA 2.225 58.399 56.100 0.124 0.000 0.971 22 R CB -0.206 30.144 30.300 0.083 0.000 0.866 22 R HN 0.776 nan 8.270 nan 0.000 0.447 23 R N -0.559 120.022 120.500 0.135 0.000 2.159 23 R HA -0.094 4.246 4.340 -0.001 0.000 0.237 23 R C 0.432 176.783 176.300 0.085 0.000 1.131 23 R CA 1.805 57.960 56.100 0.092 0.000 0.982 23 R CB -0.137 30.206 30.300 0.071 0.000 0.868 23 R HN 0.194 nan 8.270 nan 0.000 0.453 24 D N 0.770 121.234 120.400 0.107 0.000 2.368 24 D HA 0.132 4.771 4.640 -0.001 0.000 0.218 24 D C -0.505 175.838 176.300 0.073 0.000 1.112 24 D CA 0.067 54.114 54.000 0.079 0.000 0.834 24 D CB 0.846 41.691 40.800 0.076 0.000 0.953 24 D HN -0.013 nan 8.370 nan 0.000 0.505 25 V N 1.476 121.442 119.914 0.085 0.000 2.383 25 V HA 0.066 4.186 4.120 -0.001 0.000 0.275 25 V C 1.525 177.656 176.094 0.062 0.000 1.036 25 V CA -0.318 62.029 62.300 0.079 0.000 0.889 25 V CB 2.055 33.953 31.823 0.125 0.000 0.985 25 V HN -0.126 nan 8.190 nan 0.000 0.459 26 V N 3.724 123.667 119.914 0.049 0.000 2.407 26 V HA 0.038 4.157 4.120 -0.001 0.000 0.245 26 V C 0.887 176.993 176.094 0.020 0.000 1.041 26 V CA 1.592 63.917 62.300 0.042 0.000 1.040 26 V CB 0.275 32.131 31.823 0.055 0.000 0.671 26 V HN 0.972 nan 8.190 nan 0.000 0.455 27 S N -1.834 113.862 115.700 -0.006 0.000 2.567 27 S HA 0.769 5.239 4.470 -0.001 0.000 0.270 27 S C -0.622 173.907 174.600 -0.118 0.000 1.152 27 S CA -0.038 58.138 58.200 -0.039 0.000 0.835 27 S CB 1.958 65.132 63.200 -0.045 0.000 1.115 27 S HN 0.720 nan 8.310 nan 0.000 0.459 28 G N 0.326 109.037 108.800 -0.148 0.000 2.559 28 G HA2 0.697 4.657 3.960 -0.001 0.000 0.291 28 G HA3 0.697 4.657 3.960 -0.001 0.000 0.291 28 G C -3.532 171.212 174.900 -0.259 0.000 1.424 28 G CA -1.007 43.881 45.100 -0.353 0.000 0.786 28 G HN 0.685 nan 8.290 nan 0.000 0.485 29 P HA 0.175 nan 4.420 nan 0.000 0.269 29 P C 0.468 177.729 177.300 -0.065 0.000 1.217 29 P CA -0.172 62.739 63.100 -0.315 0.000 0.783 29 P CB 0.813 32.066 31.700 -0.745 0.000 0.898 30 E N -0.592 119.583 120.200 -0.042 0.000 2.285 30 E HA -0.015 4.334 4.350 -0.001 0.000 0.194 30 E C 0.761 177.367 176.600 0.009 0.000 0.997 30 E CA 1.011 57.408 56.400 -0.005 0.000 0.845 30 E CB -0.231 29.479 29.700 0.016 0.000 0.782 30 E HN 0.629 nan 8.360 nan 0.000 0.491 31 T N -1.462 113.120 114.554 0.046 0.000 2.916 31 T HA 0.538 4.887 4.350 -0.001 0.000 0.292 31 T C -2.948 171.815 174.700 0.106 0.000 1.055 31 T CA -2.524 59.609 62.100 0.055 0.000 1.009 31 T CB 2.346 71.264 68.868 0.084 0.000 1.118 31 T HN -0.340 nan 8.240 nan 0.000 0.497 32 P HA 0.566 nan 4.420 nan 0.000 0.269 32 P C 0.338 177.734 177.300 0.161 0.000 1.215 32 P CA 0.525 63.608 63.100 -0.029 0.000 0.780 32 P CB 0.512 31.965 31.700 -0.411 0.000 0.898 33 G N 0.233 109.152 108.800 0.198 0.000 2.336 33 G HA2 0.334 4.293 3.960 -0.001 0.000 0.286 33 G HA3 0.334 4.293 3.960 -0.001 0.000 0.286 33 G C -2.097 172.618 174.900 -0.308 0.000 1.269 33 G CA -0.792 44.231 45.100 -0.128 0.000 0.873 33 G HN 0.402 nan 8.290 nan 0.000 0.494 34 L N 0.765 121.615 121.223 -0.621 0.000 2.287 34 L HA 0.716 5.055 4.340 -0.001 0.000 0.287 34 L C -1.115 175.414 176.870 -0.567 0.000 1.022 34 L CA -0.666 53.963 54.840 -0.351 0.000 0.814 34 L CB 1.169 43.113 42.059 -0.191 0.000 1.217 34 L HN 0.559 nan 8.230 nan 0.000 0.420 35 Y N 2.897 123.249 120.300 0.087 0.000 2.588 35 Y HA 0.519 5.068 4.550 -0.001 0.000 0.343 35 Y C -2.428 173.489 175.900 0.028 0.000 1.065 35 Y CA -2.460 55.667 58.100 0.045 0.000 1.038 35 Y CB 1.717 40.166 38.460 -0.020 0.000 1.297 35 Y HN 0.371 nan 8.280 nan 0.000 0.467 36 P HA 0.269 nan 4.420 nan 0.000 0.277 36 P C -1.010 176.365 177.300 0.124 0.000 1.240 36 P CA -0.253 62.975 63.100 0.213 0.000 0.798 36 P CB 1.893 33.884 31.700 0.484 0.000 0.979 37 V N 3.218 123.045 119.914 -0.146 0.000 2.459 37 V HA 0.368 4.488 4.120 -0.001 0.000 0.295 37 V C -0.524 175.438 176.094 -0.220 0.000 1.029 37 V CA -0.324 61.905 62.300 -0.118 0.000 0.874 37 V CB 0.811 32.529 31.823 -0.174 0.000 0.985 37 V HN 0.451 nan 8.190 nan 0.000 0.438 38 Y N 2.064 122.321 120.300 -0.071 0.000 2.536 38 Y HA 0.546 5.096 4.550 -0.001 0.000 0.347 38 Y C -0.780 175.200 175.900 0.134 0.000 1.000 38 Y CA -0.849 57.261 58.100 0.015 0.000 1.051 38 Y CB 2.123 40.610 38.460 0.044 0.000 1.259 38 Y HN 0.727 nan 8.280 nan 0.000 0.468 39 W N 3.807 125.173 121.300 0.109 0.000 2.338 39 W HA 0.551 5.210 4.660 -0.001 0.000 0.315 39 W C 0.300 176.879 176.519 0.100 0.000 1.005 39 W CA -0.462 56.924 57.345 0.069 0.000 1.380 39 W CB 0.460 29.938 29.460 0.030 0.000 1.235 39 W HN 0.863 nan 8.180 nan 0.000 0.409 40 G N 4.845 113.695 108.800 0.083 0.000 2.561 40 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.289 40 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.289 40 G C 0.957 175.885 174.900 0.048 0.000 1.169 40 G CA 0.463 45.522 45.100 -0.069 0.000 0.980 40 G HN 0.578 nan 8.290 nan 0.000 0.550 41 R N 0.729 121.245 120.500 0.026 0.000 2.359 41 R HA 0.171 4.511 4.340 -0.001 0.000 0.231 41 R C 1.290 177.780 176.300 0.318 0.000 0.913 41 R CA -0.001 56.169 56.100 0.117 0.000 1.075 41 R CB 0.408 30.726 30.300 0.029 0.000 1.087 41 R HN 0.427 nan 8.270 nan 0.000 0.515 42 R N 1.426 122.085 120.500 0.264 0.000 2.202 42 R HA 0.081 4.421 4.340 -0.001 0.000 0.334 42 R C -0.801 175.578 176.300 0.132 0.000 1.036 42 R CA -0.394 55.840 56.100 0.225 0.000 0.878 42 R CB 0.335 30.715 30.300 0.133 0.000 1.067 42 R HN -0.128 nan 8.270 nan 0.000 0.457 43 F N 5.430 125.245 119.950 -0.226 0.000 2.572 43 F HA 0.049 4.576 4.527 -0.001 0.000 0.370 43 F C 0.090 175.715 175.800 -0.293 0.000 1.103 43 F CA 0.337 57.891 58.000 -0.744 0.000 1.286 43 F CB 0.629 39.306 39.000 -0.539 0.000 1.105 43 F HN 0.564 nan 8.300 nan 0.000 0.583 44 L N 4.371 124.903 121.223 -1.153 0.000 2.600 44 L HA 0.549 4.889 4.340 -0.001 0.000 0.213 44 L C 0.442 176.831 176.870 -0.801 0.000 1.045 44 L CA 0.380 54.845 54.840 -0.625 0.000 0.863 44 L CB -0.100 41.792 42.059 -0.278 0.000 1.189 44 L HN 0.763 nan 8.230 nan 0.000 0.484 45 A N -0.414 121.617 122.820 -1.315 0.000 2.515 45 A HA 0.603 4.923 4.320 -0.001 0.000 0.292 45 A C -1.938 175.276 177.584 -0.617 0.000 1.065 45 A CA -0.560 50.977 52.037 -0.833 0.000 0.641 45 A CB 0.716 19.339 19.000 -0.629 0.000 1.306 45 A HN -0.030 nan 8.150 nan 0.000 0.441 46 L N 0.154 121.089 121.223 -0.479 0.000 2.322 46 L HA 0.808 5.148 4.340 -0.001 0.000 0.279 46 L C 0.378 176.836 176.870 -0.687 0.000 1.036 46 L CA -0.361 54.178 54.840 -0.501 0.000 0.807 46 L CB 1.680 43.306 42.059 -0.721 0.000 1.226 46 L HN 1.136 nan 8.230 nan 0.000 0.433 47 A N 2.799 125.469 122.820 -0.251 0.000 2.609 47 A HA 0.773 5.093 4.320 -0.001 0.000 0.291 47 A C -1.477 176.268 177.584 0.269 0.000 1.096 47 A CA -0.603 51.455 52.037 0.036 0.000 0.684 47 A CB 1.412 20.423 19.000 0.018 0.000 1.282 47 A HN 0.464 nan 8.150 nan 0.000 0.412 48 L N 1.276 122.656 121.223 0.261 0.000 2.305 48 L HA 0.527 4.866 4.340 -0.001 0.000 0.281 48 L C -0.502 176.500 176.870 0.220 0.000 1.085 48 L CA 0.173 55.099 54.840 0.144 0.000 0.813 48 L CB 0.738 42.817 42.059 0.034 0.000 1.157 48 L HN 0.676 nan 8.230 nan 0.000 0.436 49 Y N 3.564 123.920 120.300 0.093 0.000 2.499 49 Y HA 0.589 5.138 4.550 -0.001 0.000 0.347 49 Y C -0.773 175.164 175.900 0.060 0.000 0.987 49 Y CA -1.019 57.143 58.100 0.103 0.000 1.044 49 Y CB 1.717 40.311 38.460 0.224 0.000 1.245 49 Y HN 0.604 nan 8.280 nan 0.000 0.461 50 N N 6.494 124.703 118.700 -0.817 0.000 2.533 50 N HA 0.305 5.045 4.740 -0.001 0.000 0.289 50 N C -2.701 172.184 175.510 -1.042 0.000 1.103 50 N CA -1.958 50.685 53.050 -0.680 0.000 0.877 50 N CB 2.832 41.143 38.487 -0.293 0.000 1.419 50 N HN 0.421 nan 8.380 nan 0.000 0.517 51 P HA 0.032 nan 4.420 nan 0.000 0.242 51 P C 0.015 176.946 177.300 -0.616 0.000 1.197 51 P CA 0.778 63.421 63.100 -0.762 0.000 0.765 51 P CB 0.236 31.615 31.700 -0.535 0.000 0.936 52 H N -0.856 118.094 119.070 -0.199 0.000 2.672 52 H HA 0.200 4.756 4.556 -0.001 0.000 0.277 52 H C 0.832 176.105 175.328 -0.091 0.000 1.074 52 H CA 0.338 56.320 56.048 -0.110 0.000 1.173 52 H CB 0.381 30.091 29.762 -0.087 0.000 1.558 52 H HN 0.192 nan 8.280 nan 0.000 0.539 53 T N -2.435 112.083 114.554 -0.061 0.000 2.932 53 T HA 0.176 4.526 4.350 -0.001 0.000 0.289 53 T C 0.827 175.506 174.700 -0.036 0.000 1.039 53 T CA -0.728 61.346 62.100 -0.043 0.000 1.024 53 T CB 2.854 71.677 68.868 -0.075 0.000 1.090 53 T HN -0.125 nan 8.240 nan 0.000 0.496 54 D N -0.180 120.227 120.400 0.012 0.000 2.117 54 D HA -0.073 4.566 4.640 -0.001 0.000 0.198 54 D C 0.825 177.188 176.300 0.104 0.000 0.982 54 D CA 0.610 54.664 54.000 0.091 0.000 0.828 54 D CB -0.105 40.772 40.800 0.128 0.000 0.967 54 D HN 0.387 nan 8.370 nan 0.000 0.464 55 L N 0.878 122.066 121.223 -0.058 0.000 2.389 55 L HA 0.488 4.828 4.340 -0.001 0.000 0.265 55 L C 0.928 177.624 176.870 -0.291 0.000 1.167 55 L CA -0.234 54.382 54.840 -0.373 0.000 1.045 55 L CB -0.049 41.687 42.059 -0.538 0.000 1.351 55 L HN 0.039 nan 8.230 nan 0.000 0.419 56 A N 3.621 126.319 122.820 -0.203 0.000 1.897 56 A HA 0.143 4.463 4.320 -0.001 0.000 0.215 56 A C 0.741 178.310 177.584 -0.024 0.000 1.181 56 A CA 0.968 52.912 52.037 -0.154 0.000 0.620 56 A CB -0.015 18.974 19.000 -0.017 0.000 0.821 56 A HN 0.397 nan 8.150 nan 0.000 0.443 57 V N 0.538 120.456 119.914 0.007 0.000 2.448 57 V HA 0.431 4.551 4.120 -0.001 0.000 0.295 57 V C -0.448 175.698 176.094 0.086 0.000 1.025 57 V CA -0.632 61.736 62.300 0.113 0.000 0.859 57 V CB 1.364 33.265 31.823 0.130 0.000 0.988 57 V HN 0.410 nan 8.190 nan 0.000 0.431 58 R N 3.324 123.909 120.500 0.141 0.000 2.412 58 R HA 0.672 5.011 4.340 -0.001 0.000 0.304 58 R C -0.188 176.225 176.300 0.189 0.000 1.066 58 R CA -0.378 55.864 56.100 0.238 0.000 0.923 58 R CB 1.921 32.341 30.300 0.201 0.000 1.156 58 R HN 0.819 nan 8.270 nan 0.000 0.513 59 A N 2.168 125.055 122.820 0.113 0.000 2.407 59 A HA 0.204 4.523 4.320 -0.001 0.000 0.248 59 A C 0.058 177.593 177.584 -0.082 0.000 1.082 59 A CA -0.109 51.855 52.037 -0.121 0.000 0.785 59 A CB -0.001 18.795 19.000 -0.340 0.000 1.020 59 A HN 0.922 nan 8.150 nan 0.000 0.489 60 Y N -0.307 119.845 120.300 -0.246 0.000 2.540 60 Y HA 0.570 5.119 4.550 -0.001 0.000 0.257 60 Y C 0.275 176.052 175.900 -0.205 0.000 1.090 60 Y CA -0.374 57.627 58.100 -0.166 0.000 1.242 60 Y CB 0.323 38.745 38.460 -0.062 0.000 1.325 60 Y HN 0.617 nan 8.280 nan 0.000 0.544 61 R N -0.033 120.094 120.500 -0.622 0.000 2.594 61 R HA 0.384 4.724 4.340 -0.001 0.000 0.265 61 R C -2.002 173.957 176.300 -0.568 0.000 1.070 61 R CA -0.651 55.200 56.100 -0.415 0.000 0.909 61 R CB 0.882 31.037 30.300 -0.241 0.000 1.243 61 R HN 0.089 nan 8.270 nan 0.000 0.455 62 F N 2.112 122.065 119.950 0.005 0.000 2.850 62 F HA 0.538 5.065 4.527 -0.001 0.000 0.306 62 F C 0.165 176.079 175.800 0.191 0.000 1.162 62 F CA -0.140 57.885 58.000 0.041 0.000 1.327 62 F CB 1.554 40.559 39.000 0.009 0.000 0.953 62 F HN 0.495 nan 8.300 nan 0.000 0.507 63 A N 0.675 123.690 122.820 0.325 0.000 2.515 63 A HA 0.758 5.078 4.320 -0.001 0.000 0.298 63 A C -2.795 174.775 177.584 -0.022 0.000 1.059 63 A CA -1.660 50.498 52.037 0.201 0.000 0.698 63 A CB 1.557 20.606 19.000 0.081 0.000 1.289 63 A HN -0.094 nan 8.150 nan 0.000 0.404 64 P HA 0.505 nan 4.420 nan 0.000 0.274 64 P C -0.505 176.629 177.300 -0.276 0.000 1.246 64 P CA 0.036 62.662 63.100 -0.790 0.000 0.795 64 P CB 1.398 32.456 31.700 -1.069 0.000 1.006 65 A N 0.523 123.240 122.820 -0.171 0.000 2.513 65 A HA 0.235 4.554 4.320 -0.001 0.000 0.296 65 A C 1.008 178.571 177.584 -0.034 0.000 1.052 65 A CA -0.523 51.473 52.037 -0.067 0.000 0.714 65 A CB 0.903 19.897 19.000 -0.010 0.000 1.279 65 A HN 0.615 nan 8.150 nan 0.000 0.397 66 E N 1.173 121.358 120.200 -0.025 0.000 2.070 66 E HA -0.217 4.132 4.350 -0.001 0.000 0.197 66 E C -0.250 176.355 176.600 0.009 0.000 1.004 66 E CA 1.550 57.945 56.400 -0.008 0.000 0.805 66 E CB 0.135 29.830 29.700 -0.008 0.000 0.744 66 E HN 0.602 nan 8.360 nan 0.000 0.451 67 D N -0.499 119.908 120.400 0.012 0.000 2.460 67 D HA 0.164 4.803 4.640 -0.001 0.000 0.232 67 D C -2.053 174.268 176.300 0.034 0.000 1.079 67 D CA -2.454 51.556 54.000 0.017 0.000 0.864 67 D CB 1.633 42.439 40.800 0.010 0.000 1.048 67 D HN -0.080 nan 8.370 nan 0.000 0.523 68 P HA -0.126 nan 4.420 nan 0.000 0.216 68 P C 1.569 178.910 177.300 0.068 0.000 1.150 68 P CA 0.481 63.641 63.100 0.100 0.000 0.837 68 P CB 0.545 32.288 31.700 0.072 0.000 0.786 69 V N 0.125 120.027 119.914 -0.021 0.000 2.358 69 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 69 V C 2.448 178.513 176.094 -0.049 0.000 1.047 69 V CA 2.167 64.418 62.300 -0.082 0.000 1.035 69 V CB -1.708 30.067 31.823 -0.080 0.000 0.658 69 V HN 0.097 nan 8.190 nan 0.000 0.452 70 A N 0.031 122.847 122.820 -0.007 0.000 1.933 70 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 70 A C 2.412 180.015 177.584 0.031 0.000 1.175 70 A CA 2.026 54.069 52.037 0.010 0.000 0.628 70 A CB -0.701 18.308 19.000 0.015 0.000 0.814 70 A HN 0.561 nan 8.150 nan 0.000 0.444 71 A N -0.581 122.279 122.820 0.068 0.000 1.898 71 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 71 A C 2.123 179.786 177.584 0.131 0.000 1.181 71 A CA 1.674 53.790 52.037 0.132 0.000 0.620 71 A CB -0.572 18.555 19.000 0.212 0.000 0.819 71 A HN 0.635 nan 8.150 nan 0.000 0.442 72 L N -0.215 121.008 121.223 -0.000 0.000 2.027 72 L HA -0.049 4.291 4.340 -0.001 0.000 0.206 72 L C 2.193 179.024 176.870 -0.064 0.000 1.074 72 L CA 1.635 56.308 54.840 -0.279 0.000 0.745 72 L CB -0.440 41.203 42.059 -0.694 0.000 0.898 72 L HN 0.389 nan 8.230 nan 0.000 0.433 73 L N -0.707 120.502 121.223 -0.022 0.000 2.275 73 L HA -0.159 4.181 4.340 -0.001 0.000 0.215 73 L C 2.457 179.361 176.870 0.056 0.000 1.119 73 L CA 1.133 56.003 54.840 0.051 0.000 0.790 73 L CB -0.506 41.575 42.059 0.038 0.000 0.919 73 L HN 0.456 nan 8.230 nan 0.000 0.443 74 E N 0.493 120.722 120.200 0.049 0.000 2.072 74 E HA -0.199 4.151 4.350 -0.001 0.000 0.190 74 E C 1.807 178.444 176.600 0.062 0.000 0.982 74 E CA 0.968 57.400 56.400 0.054 0.000 0.803 74 E CB 0.197 29.931 29.700 0.057 0.000 0.755 74 E HN 0.404 nan 8.360 nan 0.000 0.453 75 N N 0.694 119.439 118.700 0.076 0.000 2.166 75 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 75 N C 1.679 177.228 175.510 0.065 0.000 1.019 75 N CA 0.672 53.771 53.050 0.082 0.000 0.856 75 N CB -0.285 38.267 38.487 0.108 0.000 0.993 75 N HN 0.175 nan 8.380 nan 0.000 0.426 76 L N 0.746 122.016 121.223 0.077 0.000 2.017 76 L HA 0.019 4.359 4.340 -0.001 0.000 0.208 76 L C 1.973 178.860 176.870 0.029 0.000 1.073 76 L CA 1.625 56.498 54.840 0.055 0.000 0.745 76 L CB -1.075 41.038 42.059 0.091 0.000 0.894 76 L HN 0.135 nan 8.230 nan 0.000 0.432 77 A N -1.050 121.796 122.820 0.044 0.000 1.940 77 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 77 A C 2.174 179.773 177.584 0.024 0.000 1.176 77 A CA 1.952 54.014 52.037 0.041 0.000 0.631 77 A CB -0.584 18.444 19.000 0.047 0.000 0.814 77 A HN 0.697 nan 8.150 nan 0.000 0.446 78 Q N -0.801 119.014 119.800 0.025 0.000 2.123 78 Q HA 0.001 4.341 4.340 -0.001 0.000 0.199 78 Q C 2.402 178.401 176.000 -0.002 0.000 0.966 78 Q CA 1.099 56.912 55.803 0.017 0.000 0.845 78 Q CB -0.341 28.415 28.738 0.030 0.000 0.907 78 Q HN 0.684 nan 8.270 nan 0.000 0.439 79 A N 1.086 123.900 122.820 -0.010 0.000 1.898 79 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 79 A C 2.070 179.606 177.584 -0.080 0.000 1.181 79 A CA 1.006 53.021 52.037 -0.037 0.000 0.620 79 A CB -0.613 18.360 19.000 -0.044 0.000 0.819 79 A HN 0.265 nan 8.150 nan 0.000 0.442 80 L N -0.769 120.394 121.223 -0.099 0.000 2.093 80 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 80 L C 3.046 179.801 176.870 -0.192 0.000 1.085 80 L CA 0.965 55.684 54.840 -0.201 0.000 0.755 80 L CB -0.629 41.305 42.059 -0.208 0.000 0.904 80 L HN 0.431 nan 8.230 nan 0.000 0.435 81 A N 0.214 122.985 122.820 -0.082 0.000 1.978 81 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 81 A C 2.346 179.898 177.584 -0.052 0.000 1.170 81 A CA 1.336 53.345 52.037 -0.046 0.000 0.636 81 A CB -0.476 18.520 19.000 -0.006 0.000 0.810 81 A HN 0.346 nan 8.150 nan 0.000 0.448 82 R N -1.373 119.103 120.500 -0.040 0.000 2.237 82 R HA -0.007 4.332 4.340 -0.001 0.000 0.219 82 R C 1.386 177.703 176.300 0.028 0.000 1.080 82 R CA 1.013 57.116 56.100 0.004 0.000 0.995 82 R CB -0.048 30.276 30.300 0.039 0.000 0.875 82 R HN 0.299 nan 8.270 nan 0.000 0.462 83 R N -0.224 120.234 120.500 -0.071 0.000 2.397 83 R HA 0.103 4.443 4.340 -0.001 0.000 0.241 83 R C 1.247 177.417 176.300 -0.217 0.000 0.914 83 R CA 0.156 56.182 56.100 -0.124 0.000 1.071 83 R CB 0.307 30.465 30.300 -0.236 0.000 1.116 83 R HN 0.203 nan 8.270 nan 0.000 0.524 84 E N 0.634 120.731 120.200 -0.171 0.000 2.085 84 E HA -0.224 4.126 4.350 -0.001 0.000 0.194 84 E C 1.826 178.354 176.600 -0.121 0.000 0.994 84 E CA 1.530 57.855 56.400 -0.125 0.000 0.801 84 E CB -0.077 29.600 29.700 -0.038 0.000 0.743 84 E HN 0.378 nan 8.360 nan 0.000 0.453 85 A N 1.051 123.795 122.820 -0.126 0.000 1.877 85 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 85 A C 2.563 180.045 177.584 -0.170 0.000 1.186 85 A CA 1.884 53.843 52.037 -0.130 0.000 0.620 85 A CB -0.945 17.972 19.000 -0.138 0.000 0.822 85 A HN 0.251 nan 8.150 nan 0.000 0.443 86 V N -1.953 117.808 119.914 -0.255 0.000 2.427 86 V HA -0.136 3.984 4.120 -0.001 0.000 0.248 86 V C 2.242 178.134 176.094 -0.337 0.000 1.051 86 V CA 1.783 63.878 62.300 -0.343 0.000 1.048 86 V CB -0.972 30.486 31.823 -0.609 0.000 0.666 86 V HN 0.446 nan 8.190 nan 0.000 0.456 87 L N -0.143 120.865 121.223 -0.358 0.000 2.141 87 L HA -0.070 4.270 4.340 -0.001 0.000 0.209 87 L C 2.991 179.794 176.870 -0.112 0.000 1.094 87 L CA 2.069 56.733 54.840 -0.293 0.000 0.763 87 L CB -0.600 41.240 42.059 -0.365 0.000 0.908 87 L HN 0.333 nan 8.230 nan 0.000 0.437 88 R N 0.689 121.135 120.500 -0.090 0.000 2.075 88 R HA -0.197 4.143 4.340 -0.001 0.000 0.232 88 R C 2.353 178.641 176.300 -0.020 0.000 1.126 88 R CA 1.709 57.787 56.100 -0.037 0.000 0.963 88 R CB -0.002 30.276 30.300 -0.037 0.000 0.858 88 R HN 0.561 nan 8.270 nan 0.000 0.435 89 Q N -1.105 118.675 119.800 -0.033 0.000 2.302 89 Q HA -0.025 4.314 4.340 -0.001 0.000 0.202 89 Q C -0.196 175.823 176.000 0.032 0.000 0.936 89 Q CA 0.997 56.797 55.803 -0.006 0.000 0.886 89 Q CB 0.365 29.091 28.738 -0.019 0.000 0.986 89 Q HN 0.040 nan 8.270 nan 0.000 0.487 90 D N 0.533 120.965 120.400 0.053 0.000 2.613 90 D HA 0.256 4.895 4.640 -0.001 0.000 0.312 90 D C -2.157 174.257 176.300 0.189 0.000 1.202 90 D CA -2.277 51.807 54.000 0.140 0.000 0.825 90 D CB 1.241 42.183 40.800 0.237 0.000 1.113 90 D HN -0.080 nan 8.370 nan 0.000 0.502 91 P HA -0.111 nan 4.420 nan 0.000 0.218 91 P C 0.838 178.315 177.300 0.295 0.000 1.148 91 P CA 0.792 64.018 63.100 0.210 0.000 0.822 91 P CB 0.296 32.078 31.700 0.137 0.000 0.784 92 E N -0.283 120.036 120.200 0.199 0.000 2.437 92 E HA 0.142 4.491 4.350 -0.001 0.000 0.189 92 E C 0.924 177.615 176.600 0.151 0.000 1.054 92 E CA -0.357 56.131 56.400 0.147 0.000 0.874 92 E CB -0.259 29.485 29.700 0.073 0.000 1.011 92 E HN 0.106 nan 8.360 nan 0.000 0.474 93 G N -0.593 108.358 108.800 0.251 0.000 2.543 93 G HA2 0.466 4.426 3.960 -0.001 0.000 0.290 93 G HA3 0.466 4.426 3.960 -0.001 0.000 0.290 93 G C -0.169 174.798 174.900 0.112 0.000 1.310 93 G CA -0.223 44.952 45.100 0.125 0.000 1.025 93 G HN 0.158 nan 8.290 nan 0.000 0.502 94 G N -1.094 107.591 108.800 -0.192 0.000 2.574 94 G HA2 0.595 4.555 3.960 -0.001 0.000 0.306 94 G HA3 0.595 4.555 3.960 -0.001 0.000 0.306 94 G C -1.599 173.061 174.900 -0.400 0.000 1.334 94 G CA -0.323 44.753 45.100 -0.039 0.000 0.954 94 G HN 0.402 nan 8.290 nan 0.000 0.500 95 Y N 0.270 120.640 120.300 0.117 0.000 2.553 95 Y HA 0.548 5.098 4.550 -0.001 0.000 0.347 95 Y C 0.302 176.125 175.900 -0.128 0.000 1.019 95 Y CA -1.166 56.920 58.100 -0.023 0.000 1.032 95 Y CB 2.450 40.850 38.460 -0.100 0.000 1.284 95 Y HN 0.577 nan 8.280 nan 0.000 0.466 96 R N 2.295 122.756 120.500 -0.064 0.000 2.254 96 R HA 0.419 4.758 4.340 -0.001 0.000 0.318 96 R C -0.389 175.764 176.300 -0.246 0.000 1.031 96 R CA -0.094 55.858 56.100 -0.247 0.000 0.905 96 R CB 0.408 30.347 30.300 -0.602 0.000 1.050 96 R HN 0.943 nan 8.270 nan 0.000 0.456 97 L N 3.511 124.619 121.223 -0.191 0.000 2.354 97 L HA 0.211 4.550 4.340 -0.001 0.000 0.212 97 L C -0.120 176.641 176.870 -0.182 0.000 1.091 97 L CA 0.200 54.926 54.840 -0.190 0.000 0.828 97 L CB 0.489 42.456 42.059 -0.154 0.000 0.973 97 L HN 0.355 nan 8.230 nan 0.000 0.461 98 V N -1.127 118.683 119.914 -0.172 0.000 2.612 98 V HA 0.200 4.320 4.120 -0.001 0.000 0.301 98 V C -1.134 174.903 176.094 -0.095 0.000 1.059 98 V CA -0.594 61.621 62.300 -0.142 0.000 0.886 98 V CB 1.774 33.488 31.823 -0.182 0.000 1.007 98 V HN 0.093 nan 8.190 nan 0.000 0.426 99 H N 4.124 123.080 119.070 -0.189 0.000 2.474 99 H HA 0.722 5.278 4.556 -0.000 0.000 0.250 99 H C 0.679 175.954 175.328 -0.089 0.000 1.307 99 H CA 0.430 56.383 56.048 -0.159 0.000 1.058 99 H CB 0.223 29.879 29.762 -0.177 0.000 1.693 99 H HN 1.056 nan 8.280 nan 0.000 0.552 100 A N 0.564 123.281 122.820 -0.172 0.000 5.395 100 A HA -0.447 3.872 4.320 -0.001 0.000 0.332 100 A C 1.988 179.501 177.584 -0.117 0.000 1.754 100 A CA 1.909 53.856 52.037 -0.150 0.000 0.716 100 A CB -1.274 17.624 19.000 -0.172 0.000 1.411 100 A HN 0.583 nan 8.150 nan 0.000 0.398 101 E N -0.483 119.630 120.200 -0.145 0.000 2.114 101 E HA -0.044 4.305 4.350 -0.001 0.000 0.199 101 E C 2.127 178.611 176.600 -0.194 0.000 1.008 101 E CA 2.093 58.366 56.400 -0.213 0.000 0.810 101 E CB -0.720 28.691 29.700 -0.482 0.000 0.739 101 E HN 0.962 nan 8.360 nan 0.000 0.456 102 G N 0.307 109.006 108.800 -0.168 0.000 2.462 102 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 102 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 102 G C 0.932 175.832 174.900 0.000 0.000 1.121 102 G CA 1.053 46.131 45.100 -0.037 0.000 0.758 102 G HN 0.170 nan 8.290 nan 0.000 0.559 103 D N 0.038 120.432 120.400 -0.009 0.000 2.424 103 D HA 0.216 4.855 4.640 -0.001 0.000 0.220 103 D C 1.035 177.351 176.300 0.026 0.000 1.150 103 D CA -0.302 53.703 54.000 0.008 0.000 0.831 103 D CB 0.287 41.082 40.800 -0.007 0.000 0.981 103 D HN 0.193 nan 8.370 nan 0.000 0.500 104 L N 0.483 121.718 121.223 0.020 0.000 3.717 104 L HA -0.237 4.103 4.340 -0.001 0.000 0.414 104 L C -0.278 176.660 176.870 0.113 0.000 1.228 104 L CA 0.371 55.251 54.840 0.065 0.000 0.918 104 L CB -1.300 40.816 42.059 0.095 0.000 1.865 104 L HN 0.190 nan 8.230 nan 0.000 0.922 105 L N -0.272 121.006 121.223 0.093 0.000 2.678 105 L HA 0.367 4.706 4.340 -0.001 0.000 0.250 105 L C -2.101 174.887 176.870 0.197 0.000 1.455 105 L CA -1.481 53.466 54.840 0.178 0.000 0.823 105 L CB 0.931 43.041 42.059 0.085 0.000 1.107 105 L HN -0.116 nan 8.230 nan 0.000 0.514 106 P HA 0.024 nan 4.420 nan 0.000 0.263 106 P C 1.040 178.546 177.300 0.343 0.000 1.175 106 P CA 1.043 64.279 63.100 0.227 0.000 0.761 106 P CB 0.696 32.543 31.700 0.245 0.000 0.794 107 G N 1.187 110.107 108.800 0.201 0.000 2.162 107 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.260 107 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.260 107 G C -0.407 174.458 174.900 -0.059 0.000 0.976 107 G CA 0.040 45.250 45.100 0.183 0.000 0.655 107 G HN 0.598 nan 8.290 nan 0.000 0.533 108 L N 0.325 121.398 121.223 -0.250 0.000 2.410 108 L HA 0.852 5.192 4.340 -0.001 0.000 0.270 108 L C -0.637 176.024 176.870 -0.349 0.000 0.983 108 L CA -1.106 53.380 54.840 -0.591 0.000 0.822 108 L CB 2.421 43.697 42.059 -1.304 0.000 1.285 108 L HN 0.138 nan 8.230 nan 0.000 0.409 109 V N 5.118 124.858 119.914 -0.290 0.000 2.709 109 V HA 0.732 4.852 4.120 -0.001 0.000 0.308 109 V C -1.069 174.913 176.094 -0.186 0.000 1.062 109 V CA -0.599 61.590 62.300 -0.185 0.000 0.901 109 V CB 2.404 34.163 31.823 -0.106 0.000 1.003 109 V HN 0.508 nan 8.190 nan 0.000 0.425 110 V N 3.654 123.469 119.914 -0.165 0.000 2.569 110 V HA 0.531 4.651 4.120 -0.001 0.000 0.301 110 V C -1.066 174.937 176.094 -0.151 0.000 1.044 110 V CA -0.696 61.513 62.300 -0.150 0.000 0.874 110 V CB 2.079 33.810 31.823 -0.153 0.000 1.002 110 V HN 0.849 nan 8.190 nan 0.000 0.424 111 D N 2.342 122.636 120.400 -0.175 0.000 2.269 111 D HA 0.411 5.051 4.640 -0.001 0.000 0.244 111 D C -1.391 174.673 176.300 -0.394 0.000 0.992 111 D CA -0.248 53.565 54.000 -0.311 0.000 0.894 111 D CB 2.993 43.546 40.800 -0.411 0.000 1.248 111 D HN 0.544 nan 8.370 nan 0.000 0.468 112 Y N 1.693 121.665 120.300 -0.547 0.000 2.328 112 Y HA 0.334 4.884 4.550 -0.001 0.000 0.336 112 Y C -1.586 174.054 175.900 -0.433 0.000 0.960 112 Y CA -0.765 57.114 58.100 -0.368 0.000 1.134 112 Y CB 0.676 39.065 38.460 -0.117 0.000 1.166 112 Y HN 0.205 nan 8.280 nan 0.000 0.464 113 Y N 4.811 124.975 120.300 -0.226 0.000 2.555 113 Y HA 0.529 5.079 4.550 -0.001 0.000 0.326 113 Y C 0.501 176.218 175.900 -0.305 0.000 0.984 113 Y CA -1.167 56.845 58.100 -0.147 0.000 1.298 113 Y CB 1.239 39.664 38.460 -0.059 0.000 1.094 113 Y HN 0.881 nan 8.280 nan 0.000 0.500 114 A N 2.196 124.928 122.820 -0.147 0.000 2.511 114 A HA 0.023 4.343 4.320 -0.001 0.000 0.297 114 A C 1.680 179.031 177.584 -0.389 0.000 1.476 114 A CA 1.606 53.573 52.037 -0.117 0.000 0.757 114 A CB -1.771 17.229 19.000 -0.000 0.000 1.072 114 A HN 2.032 nan 8.150 nan 0.000 0.413 115 G N -1.493 106.694 108.800 -1.022 0.000 2.195 115 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.246 115 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.246 115 G C -0.084 174.308 174.900 -0.847 0.000 0.984 115 G CA 0.495 45.120 45.100 -0.791 0.000 0.633 115 G HN 1.627 nan 8.290 nan 0.000 0.525 116 H N 0.712 119.514 119.070 -0.446 0.000 2.587 116 H HA 0.674 5.230 4.556 -0.001 0.000 0.325 116 H C 0.401 175.619 175.328 -0.184 0.000 1.012 116 H CA 0.157 56.088 56.048 -0.195 0.000 1.213 116 H CB 1.431 31.149 29.762 -0.072 0.000 1.431 116 H HN 0.549 nan 8.280 nan 0.000 0.492 117 A N 3.281 126.088 122.820 -0.022 0.000 2.304 117 A HA 0.539 4.858 4.320 -0.001 0.000 0.301 117 A C -0.154 177.445 177.584 0.025 0.000 1.132 117 A CA -0.561 51.463 52.037 -0.022 0.000 0.819 117 A CB 0.788 19.799 19.000 0.018 0.000 1.094 117 A HN 0.439 nan 8.150 nan 0.000 0.492 118 V N 3.126 123.038 119.914 -0.005 0.000 2.443 118 V HA 0.340 4.459 4.120 -0.001 0.000 0.293 118 V C -0.410 175.668 176.094 -0.027 0.000 1.021 118 V CA -0.500 61.820 62.300 0.034 0.000 0.848 118 V CB 1.422 33.332 31.823 0.146 0.000 0.998 118 V HN 0.655 nan 8.190 nan 0.000 0.424 119 V N 5.372 125.263 119.914 -0.039 0.000 2.439 119 V HA 0.483 4.603 4.120 -0.001 0.000 0.282 119 V C -0.175 175.860 176.094 -0.098 0.000 1.039 119 V CA -0.427 61.820 62.300 -0.088 0.000 0.913 119 V CB 1.569 33.340 31.823 -0.086 0.000 0.983 119 V HN 0.927 nan 8.190 nan 0.000 0.460 120 Q N 3.158 122.878 119.800 -0.133 0.000 2.303 120 Q HA 0.715 5.055 4.340 -0.001 0.000 0.267 120 Q C -0.686 175.215 176.000 -0.166 0.000 1.011 120 Q CA -0.405 55.319 55.803 -0.131 0.000 0.740 120 Q CB 2.409 31.088 28.738 -0.098 0.000 1.250 120 Q HN 0.876 nan 8.270 nan 0.000 0.458 121 A N 1.060 123.793 122.820 -0.145 0.000 2.324 121 A HA 0.672 4.992 4.320 -0.001 0.000 0.330 121 A C 0.539 178.099 177.584 -0.040 0.000 1.165 121 A CA -0.433 51.533 52.037 -0.119 0.000 0.813 121 A CB 0.871 19.848 19.000 -0.038 0.000 1.197 121 A HN 0.759 nan 8.150 nan 0.000 0.484 122 T N -1.911 112.653 114.554 0.017 0.000 3.144 122 T HA 0.576 4.926 4.350 -0.001 0.000 0.290 122 T C 0.198 174.949 174.700 0.084 0.000 0.966 122 T CA 0.623 62.741 62.100 0.030 0.000 0.907 122 T CB -0.069 68.800 68.868 0.003 0.000 1.152 122 T HN 1.504 nan 8.240 nan 0.000 0.532 123 A N 0.388 123.317 122.820 0.182 0.000 2.355 123 A HA 0.674 4.994 4.320 -0.001 0.000 0.317 123 A C 0.583 178.279 177.584 0.187 0.000 1.094 123 A CA -0.595 51.553 52.037 0.185 0.000 0.764 123 A CB 0.942 20.077 19.000 0.224 0.000 1.230 123 A HN 0.410 nan 8.150 nan 0.000 0.448 124 H N 2.674 121.778 119.070 0.056 0.000 2.321 124 H HA -0.229 4.327 4.556 -0.001 0.000 0.295 124 H C 2.090 177.429 175.328 0.018 0.000 1.102 124 H CA 3.337 59.413 56.048 0.047 0.000 1.266 124 H CB 0.213 29.992 29.762 0.030 0.000 1.363 124 H HN 0.779 nan 8.280 nan 0.000 0.492 125 A N -0.067 122.803 122.820 0.082 0.000 1.986 125 A HA -0.217 4.102 4.320 -0.001 0.000 0.220 125 A C 2.127 179.597 177.584 -0.191 0.000 1.171 125 A CA 1.624 53.598 52.037 -0.104 0.000 0.640 125 A CB -1.283 17.540 19.000 -0.295 0.000 0.811 125 A HN 0.742 nan 8.150 nan 0.000 0.451 126 W N -0.549 120.727 121.300 -0.040 0.000 2.425 126 W HA -0.015 4.645 4.660 -0.000 0.000 0.277 126 W C 2.200 178.687 176.519 -0.054 0.000 1.231 126 W CA 0.800 58.112 57.345 -0.054 0.000 1.248 126 W CB 0.037 29.466 29.460 -0.052 0.000 1.117 126 W HN 0.451 nan 8.180 nan 0.000 0.568 127 E N 0.322 120.590 120.200 0.114 0.000 2.058 127 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 127 E C 2.408 179.031 176.600 0.038 0.000 0.997 127 E CA 2.065 58.492 56.400 0.046 0.000 0.801 127 E CB -0.931 28.707 29.700 -0.104 0.000 0.746 127 E HN 0.114 nan 8.360 nan 0.000 0.450 128 G N -0.356 108.442 108.800 -0.003 0.000 2.534 128 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.217 128 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.217 128 G C 1.218 176.136 174.900 0.030 0.000 1.128 128 G CA 0.524 45.628 45.100 0.007 0.000 0.784 128 G HN 0.296 nan 8.290 nan 0.000 0.542 129 L N 0.162 121.426 121.223 0.067 0.000 2.607 129 L HA 0.323 4.662 4.340 -0.001 0.000 0.228 129 L C 2.241 179.204 176.870 0.156 0.000 1.123 129 L CA -0.288 54.613 54.840 0.103 0.000 0.890 129 L CB 0.041 42.164 42.059 0.107 0.000 1.103 129 L HN 0.126 nan 8.230 nan 0.000 0.468 130 L N 0.662 121.969 121.223 0.140 0.000 2.043 130 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 130 L C -0.185 176.732 176.870 0.079 0.000 1.075 130 L CA 1.770 56.679 54.840 0.114 0.000 0.752 130 L CB -1.538 40.584 42.059 0.105 0.000 0.891 130 L HN 0.272 nan 8.230 nan 0.000 0.432 131 P HA -0.169 nan 4.420 nan 0.000 0.217 131 P C 1.396 178.725 177.300 0.048 0.000 1.150 131 P CA 1.139 64.266 63.100 0.045 0.000 0.832 131 P CB 0.078 31.797 31.700 0.031 0.000 0.787 132 Q N -0.993 118.843 119.800 0.060 0.000 2.167 132 Q HA -0.077 4.263 4.340 -0.001 0.000 0.202 132 Q C 2.068 178.112 176.000 0.075 0.000 0.970 132 Q CA 1.052 56.892 55.803 0.062 0.000 0.855 132 Q CB -1.019 27.758 28.738 0.065 0.000 0.911 132 Q HN 0.077 nan 8.270 nan 0.000 0.438 133 V N 0.548 120.517 119.914 0.091 0.000 2.307 133 V HA -0.276 3.843 4.120 -0.001 0.000 0.245 133 V C 2.157 178.274 176.094 0.039 0.000 1.045 133 V CA 1.769 64.107 62.300 0.064 0.000 1.024 133 V CB -1.016 30.825 31.823 0.030 0.000 0.651 133 V HN 0.442 nan 8.190 nan 0.000 0.449 134 A N -0.434 122.410 122.820 0.039 0.000 1.908 134 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 134 A C 2.181 179.787 177.584 0.037 0.000 1.181 134 A CA 1.737 53.795 52.037 0.035 0.000 0.627 134 A CB -0.445 18.576 19.000 0.035 0.000 0.818 134 A HN 0.509 nan 8.150 nan 0.000 0.445 135 E N -0.089 120.133 120.200 0.035 0.000 2.110 135 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 135 E C 2.270 178.890 176.600 0.033 0.000 0.988 135 E CA 1.190 57.607 56.400 0.028 0.000 0.804 135 E CB -0.606 29.108 29.700 0.025 0.000 0.745 135 E HN 0.588 nan 8.360 nan 0.000 0.458 136 A N 0.692 123.541 122.820 0.049 0.000 1.969 136 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 136 A C 2.272 179.922 177.584 0.110 0.000 1.169 136 A CA 0.850 52.928 52.037 0.067 0.000 0.635 136 A CB -0.439 18.602 19.000 0.069 0.000 0.810 136 A HN 0.184 nan 8.150 nan 0.000 0.445 137 L N -1.527 119.756 121.223 0.099 0.000 2.341 137 L HA 0.009 4.349 4.340 -0.001 0.000 0.214 137 L C 2.517 179.453 176.870 0.111 0.000 1.115 137 L CA 0.646 55.577 54.840 0.152 0.000 0.820 137 L CB -0.385 41.729 42.059 0.092 0.000 0.944 137 L HN 0.430 nan 8.230 nan 0.000 0.452 138 R N 1.069 121.593 120.500 0.041 0.000 2.134 138 R HA -0.222 4.117 4.340 -0.001 0.000 0.248 138 R C -0.501 175.766 176.300 -0.055 0.000 1.143 138 R CA 2.207 58.307 56.100 0.000 0.000 0.957 138 R CB -1.199 29.095 30.300 -0.009 0.000 0.867 138 R HN 0.245 nan 8.270 nan 0.000 0.441 139 P HA -0.104 nan 4.420 nan 0.000 0.222 139 P C 0.233 177.317 177.300 -0.361 0.000 1.147 139 P CA 1.209 64.124 63.100 -0.309 0.000 0.790 139 P CB 0.022 31.439 31.700 -0.472 0.000 0.780 140 H N -2.102 116.983 119.070 0.025 0.000 2.648 140 H HA 0.225 4.781 4.556 -0.001 0.000 0.265 140 H C 0.982 176.391 175.328 0.135 0.000 0.961 140 H CA 0.340 56.419 56.048 0.051 0.000 1.185 140 H CB 0.414 30.191 29.762 0.026 0.000 1.449 140 H HN 0.062 nan 8.280 nan 0.000 0.523 141 V N -1.900 118.114 119.914 0.166 0.000 3.167 141 V HA 0.281 4.401 4.120 -0.001 0.000 0.310 141 V C 0.880 176.967 176.094 -0.013 0.000 1.207 141 V CA -0.905 61.448 62.300 0.090 0.000 1.059 141 V CB 3.012 34.877 31.823 0.070 0.000 1.079 141 V HN -0.012 nan 8.190 nan 0.000 0.446 142 Q N 0.706 120.437 119.800 -0.115 0.000 2.259 142 Q HA 0.249 4.589 4.340 -0.001 0.000 0.201 142 Q C 0.809 176.795 176.000 -0.023 0.000 0.938 142 Q CA 1.130 56.871 55.803 -0.102 0.000 0.872 142 Q CB 0.575 29.178 28.738 -0.225 0.000 0.971 142 Q HN 1.109 nan 8.270 nan 0.000 0.494 143 S N -1.426 114.273 115.700 -0.002 0.000 2.607 143 S HA 0.668 5.138 4.470 -0.001 0.000 0.273 143 S C -1.088 173.556 174.600 0.074 0.000 1.148 143 S CA -0.860 57.392 58.200 0.087 0.000 0.833 143 S CB 2.241 65.563 63.200 0.203 0.000 1.130 143 S HN -0.036 nan 8.310 nan 0.000 0.470 144 V N 1.752 121.706 119.914 0.067 0.000 2.623 144 V HA 0.631 4.751 4.120 -0.001 0.000 0.304 144 V C -1.183 174.943 176.094 0.053 0.000 1.054 144 V CA -0.580 61.752 62.300 0.053 0.000 0.882 144 V CB 1.394 33.241 31.823 0.039 0.000 1.002 144 V HN 0.951 nan 8.190 nan 0.000 0.424 145 L N 4.349 125.602 121.223 0.051 0.000 2.329 145 L HA 0.940 5.279 4.340 -0.001 0.000 0.279 145 L C 0.265 177.156 176.870 0.036 0.000 1.014 145 L CA -0.205 54.663 54.840 0.047 0.000 0.814 145 L CB 1.694 43.781 42.059 0.046 0.000 1.257 145 L HN 0.767 nan 8.230 nan 0.000 0.424 146 A N 4.872 127.724 122.820 0.053 0.000 2.366 146 A HA 0.355 4.674 4.320 -0.001 0.000 0.322 146 A C -0.097 177.475 177.584 -0.019 0.000 1.397 146 A CA -0.503 51.558 52.037 0.040 0.000 0.984 146 A CB -0.188 18.903 19.000 0.151 0.000 1.149 146 A HN 0.687 nan 8.150 nan 0.000 0.540 147 K N 3.260 123.621 120.400 -0.065 0.000 2.229 147 K HA 0.163 4.482 4.320 -0.001 0.000 0.247 147 K C -0.667 175.821 176.600 -0.187 0.000 1.117 147 K CA -0.283 55.946 56.287 -0.097 0.000 1.036 147 K CB -0.021 32.451 32.500 -0.047 0.000 1.654 147 K HN 0.614 nan 8.250 nan 0.000 0.405 148 N N 3.196 121.675 118.700 -0.368 0.000 2.761 148 N HA 0.009 4.749 4.740 -0.001 0.000 0.317 148 N C -0.751 174.512 175.510 -0.413 0.000 1.546 148 N CA -0.060 52.705 53.050 -0.476 0.000 1.015 148 N CB 0.982 38.972 38.487 -0.828 0.000 1.343 148 N HN 0.599 nan 8.380 nan 0.000 0.504 149 D N -1.483 118.782 120.400 -0.225 0.000 2.398 149 D HA 0.095 4.734 4.640 -0.001 0.000 0.210 149 D C 0.501 176.752 176.300 -0.081 0.000 1.094 149 D CA -0.343 53.576 54.000 -0.134 0.000 0.839 149 D CB -0.086 40.663 40.800 -0.083 0.000 0.963 149 D HN 0.067 nan 8.370 nan 0.000 0.506 150 A N 1.221 123.991 122.820 -0.084 0.000 2.520 150 A HA 0.129 4.449 4.320 -0.001 0.000 0.245 150 A C 1.402 178.964 177.584 -0.037 0.000 1.072 150 A CA -0.347 51.659 52.037 -0.051 0.000 0.761 150 A CB 0.449 19.419 19.000 -0.051 0.000 1.004 150 A HN -0.026 nan 8.150 nan 0.000 0.499 151 R N 1.697 122.186 120.500 -0.019 0.000 2.241 151 R HA -0.112 4.228 4.340 -0.001 0.000 0.224 151 R C 2.055 178.351 176.300 -0.006 0.000 1.101 151 R CA 1.728 57.823 56.100 -0.009 0.000 0.995 151 R CB -1.141 29.159 30.300 -0.000 0.000 0.870 151 R HN 0.980 nan 8.270 nan 0.000 0.463 152 T N -1.828 112.720 114.554 -0.010 0.000 2.929 152 T HA -0.102 4.247 4.350 -0.001 0.000 0.271 152 T C 1.819 176.516 174.700 -0.005 0.000 1.085 152 T CA 0.764 62.860 62.100 -0.007 0.000 1.125 152 T CB -0.144 68.717 68.868 -0.012 0.000 0.874 152 T HN 0.228 nan 8.240 nan 0.000 0.494 153 R N 1.171 121.666 120.500 -0.009 0.000 2.152 153 R HA -0.014 4.326 4.340 -0.001 0.000 0.232 153 R C 2.575 178.886 176.300 0.019 0.000 1.117 153 R CA 1.412 57.513 56.100 0.002 0.000 0.981 153 R CB -0.244 30.044 30.300 -0.019 0.000 0.870 153 R HN 0.641 nan 8.270 nan 0.000 0.451 154 E N 0.671 120.879 120.200 0.013 0.000 2.153 154 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 154 E C 1.894 178.507 176.600 0.022 0.000 0.988 154 E CA 0.874 57.286 56.400 0.019 0.000 0.811 154 E CB -0.097 29.611 29.700 0.013 0.000 0.746 154 E HN 0.358 nan 8.360 nan 0.000 0.466 155 L N 1.051 122.284 121.223 0.017 0.000 2.131 155 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 155 L C 2.092 178.978 176.870 0.027 0.000 1.092 155 L CA 0.917 55.766 54.840 0.015 0.000 0.759 155 L CB -0.239 41.822 42.059 0.002 0.000 0.903 155 L HN 0.058 nan 8.230 nan 0.000 0.435 156 E N 0.106 120.332 120.200 0.043 0.000 2.489 156 E HA 0.042 4.391 4.350 -0.001 0.000 0.193 156 E C 1.280 177.958 176.600 0.130 0.000 1.057 156 E CA 0.703 57.153 56.400 0.083 0.000 0.866 156 E CB 0.341 30.103 29.700 0.103 0.000 0.916 156 E HN 0.490 nan 8.360 nan 0.000 0.500 157 G N 1.731 110.582 108.800 0.085 0.000 2.198 157 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.257 157 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.257 157 G C 0.087 175.057 174.900 0.116 0.000 1.042 157 G CA 0.250 45.400 45.100 0.082 0.000 0.791 157 G HN 0.180 nan 8.290 nan 0.000 0.502 158 L N 0.964 122.246 121.223 0.098 0.000 2.344 158 L HA 0.588 4.927 4.340 -0.001 0.000 0.272 158 L C -1.293 175.626 176.870 0.082 0.000 1.035 158 L CA -2.380 52.511 54.840 0.083 0.000 0.807 158 L CB 1.582 43.675 42.059 0.057 0.000 1.237 158 L HN -0.003 nan 8.230 nan 0.000 0.442 159 P HA 0.203 nan 4.420 nan 0.000 0.274 159 P C -1.262 176.146 177.300 0.179 0.000 1.231 159 P CA -0.308 62.887 63.100 0.159 0.000 0.790 159 P CB 0.961 32.772 31.700 0.184 0.000 0.951 160 L N 3.572 124.875 121.223 0.134 0.000 2.282 160 L HA 0.526 4.866 4.340 -0.001 0.000 0.288 160 L C -0.139 176.802 176.870 0.118 0.000 1.033 160 L CA -0.717 54.140 54.840 0.028 0.000 0.807 160 L CB 0.422 42.486 42.059 0.008 0.000 1.209 160 L HN 0.556 nan 8.230 nan 0.000 0.423 161 Y N 1.323 121.623 120.300 -0.001 0.000 2.741 161 Y HA 0.710 5.259 4.550 -0.001 0.000 0.339 161 Y C -1.657 174.242 175.900 -0.002 0.000 1.226 161 Y CA -1.356 56.743 58.100 -0.001 0.000 1.072 161 Y CB 1.240 39.699 38.460 -0.002 0.000 1.331 161 Y HN 0.063 nan 8.280 nan 0.000 0.453 162 V N 2.900 122.917 119.914 0.171 0.000 2.525 162 V HA 0.777 4.897 4.120 -0.001 0.000 0.299 162 V C -0.763 175.451 176.094 0.199 0.000 1.034 162 V CA -0.652 61.707 62.300 0.098 0.000 0.863 162 V CB 1.560 33.401 31.823 0.029 0.000 0.999 162 V HN 0.959 nan 8.190 nan 0.000 0.423 163 R N 4.831 125.462 120.500 0.218 0.000 2.680 163 R HA 0.659 4.999 4.340 -0.001 0.000 0.269 163 R C -3.335 173.028 176.300 0.105 0.000 1.026 163 R CA -1.698 54.492 56.100 0.150 0.000 0.889 163 R CB 2.681 33.065 30.300 0.140 0.000 1.241 163 R HN 0.409 nan 8.270 nan 0.000 0.463 164 P HA 0.162 nan 4.420 nan 0.000 0.279 164 P C -0.095 177.235 177.300 0.049 0.000 1.239 164 P CA -0.508 62.622 63.100 0.050 0.000 0.789 164 P CB 1.366 33.087 31.700 0.034 0.000 0.933 165 L N 1.726 122.978 121.223 0.048 0.000 2.642 165 L HA 0.397 4.737 4.340 -0.001 0.000 0.233 165 L C 0.914 177.804 176.870 0.034 0.000 1.077 165 L CA 0.255 55.120 54.840 0.043 0.000 0.879 165 L CB 0.359 42.447 42.059 0.048 0.000 1.151 165 L HN 0.317 nan 8.230 nan 0.000 0.495 166 L N -0.360 120.884 121.223 0.036 0.000 2.549 166 L HA 0.636 4.976 4.340 -0.001 0.000 0.259 166 L C -0.014 176.879 176.870 0.037 0.000 0.934 166 L CA -0.126 54.733 54.840 0.032 0.000 0.865 166 L CB 1.688 43.765 42.059 0.031 0.000 1.352 166 L HN 0.178 nan 8.230 nan 0.000 0.410 167 G N 3.474 112.292 108.800 0.031 0.000 2.601 167 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.252 167 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.252 167 G C -0.630 174.294 174.900 0.040 0.000 1.294 167 G CA 0.156 45.277 45.100 0.036 0.000 0.912 167 G HN 0.768 nan 8.290 nan 0.000 0.574 168 E N -0.476 119.754 120.200 0.050 0.000 2.114 168 E HA 0.459 4.809 4.350 -0.001 0.000 0.266 168 E C -0.242 176.383 176.600 0.043 0.000 0.896 168 E CA -0.740 55.683 56.400 0.037 0.000 0.750 168 E CB 1.993 31.710 29.700 0.028 0.000 1.121 168 E HN 0.442 nan 8.360 nan 0.000 0.413 169 V N 5.993 125.918 119.914 0.018 0.000 2.470 169 V HA 0.140 4.260 4.120 -0.001 0.000 0.276 169 V C -1.271 174.767 176.094 -0.093 0.000 1.040 169 V CA -1.170 61.116 62.300 -0.024 0.000 1.008 169 V CB 0.030 31.849 31.823 -0.006 0.000 0.990 169 V HN 0.619 nan 8.190 nan 0.000 0.477 170 P HA 0.291 nan 4.420 nan 0.000 0.276 170 P C 0.446 177.649 177.300 -0.162 0.000 1.252 170 P CA -0.438 62.542 63.100 -0.200 0.000 0.802 170 P CB 1.505 33.014 31.700 -0.319 0.000 1.035 171 E N 0.127 120.257 120.200 -0.116 0.000 2.112 171 E HA -0.029 4.321 4.350 -0.001 0.000 0.190 171 E C 0.539 177.073 176.600 -0.110 0.000 0.979 171 E CA 0.875 57.220 56.400 -0.091 0.000 0.814 171 E CB 0.157 29.819 29.700 -0.063 0.000 0.762 171 E HN 0.384 nan 8.360 nan 0.000 0.460 172 R N -0.127 120.297 120.500 -0.126 0.000 2.739 172 R HA 0.573 4.913 4.340 -0.001 0.000 0.271 172 R C -1.495 174.716 176.300 -0.148 0.000 1.010 172 R CA -0.578 55.445 56.100 -0.129 0.000 0.897 172 R CB 2.720 32.967 30.300 -0.088 0.000 1.236 172 R HN -0.072 nan 8.270 nan 0.000 0.466 173 V N 1.259 121.088 119.914 -0.143 0.000 3.012 173 V HA 0.301 4.421 4.120 -0.001 0.000 0.307 173 V C -1.340 174.686 176.094 -0.113 0.000 1.166 173 V CA -0.645 61.589 62.300 -0.111 0.000 0.974 173 V CB 2.610 34.384 31.823 -0.081 0.000 1.040 173 V HN 0.695 nan 8.190 nan 0.000 0.428 174 Q N 2.880 122.623 119.800 -0.095 0.000 2.243 174 Q HA 0.665 5.005 4.340 -0.001 0.000 0.252 174 Q C -1.183 174.699 176.000 -0.198 0.000 0.909 174 Q CA -0.490 55.226 55.803 -0.145 0.000 0.922 174 Q CB 2.160 30.843 28.738 -0.091 0.000 1.215 174 Q HN 0.620 nan 8.270 nan 0.000 0.427 175 V N 2.380 122.050 119.914 -0.408 0.000 2.604 175 V HA 0.216 4.336 4.120 -0.001 0.000 0.305 175 V C -0.557 175.313 176.094 -0.374 0.000 1.043 175 V CA -0.824 61.209 62.300 -0.444 0.000 0.888 175 V CB 1.859 33.224 31.823 -0.763 0.000 0.995 175 V HN 0.672 nan 8.190 nan 0.000 0.429 176 Q N 3.080 122.794 119.800 -0.143 0.000 2.257 176 Q HA 0.469 4.808 4.340 -0.001 0.000 0.255 176 Q C -0.567 175.453 176.000 0.033 0.000 0.920 176 Q CA 0.057 55.837 55.803 -0.038 0.000 0.927 176 Q CB 1.247 29.990 28.738 0.009 0.000 1.229 176 Q HN 0.808 nan 8.270 nan 0.000 0.433 177 E N 3.619 123.887 120.200 0.113 0.000 2.409 177 E HA 0.476 4.826 4.350 -0.001 0.000 0.259 177 E C -0.036 176.709 176.600 0.242 0.000 0.932 177 E CA 0.091 56.611 56.400 0.200 0.000 0.809 177 E CB 0.091 30.006 29.700 0.360 0.000 1.341 177 E HN 0.895 nan 8.360 nan 0.000 0.405 178 G N 4.462 113.368 108.800 0.176 0.000 2.591 178 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.298 178 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.298 178 G C 0.554 175.530 174.900 0.127 0.000 1.195 178 G CA 0.347 45.551 45.100 0.172 0.000 0.989 178 G HN 0.624 nan 8.290 nan 0.000 0.551 179 R N 0.322 120.896 120.500 0.125 0.000 2.356 179 R HA 0.416 4.755 4.340 -0.001 0.000 0.234 179 R C 0.711 177.014 176.300 0.006 0.000 0.929 179 R CA 0.725 56.861 56.100 0.060 0.000 1.084 179 R CB 0.194 30.531 30.300 0.062 0.000 1.105 179 R HN 0.865 nan 8.270 nan 0.000 0.515 180 V N -2.698 117.200 119.914 -0.025 0.000 3.102 180 V HA 0.615 4.735 4.120 -0.001 0.000 0.312 180 V C -0.765 175.331 176.094 0.003 0.000 1.135 180 V CA -1.379 60.879 62.300 -0.071 0.000 1.022 180 V CB 2.465 34.135 31.823 -0.254 0.000 1.056 180 V HN -0.013 nan 8.190 nan 0.000 0.436 181 R N 1.208 121.715 120.500 0.011 0.000 2.807 181 R HA 0.780 5.120 4.340 -0.001 0.000 0.276 181 R C -1.696 174.649 176.300 0.076 0.000 0.979 181 R CA -0.566 55.533 56.100 -0.002 0.000 0.928 181 R CB 2.243 32.522 30.300 -0.035 0.000 1.191 181 R HN 0.962 nan 8.270 nan 0.000 0.471 182 Y N -1.089 119.201 120.300 -0.016 0.000 2.588 182 Y HA 0.594 5.143 4.550 -0.001 0.000 0.343 182 Y C -1.427 174.458 175.900 -0.024 0.000 1.065 182 Y CA -1.447 56.642 58.100 -0.018 0.000 1.038 182 Y CB 1.223 39.679 38.460 -0.005 0.000 1.297 182 Y HN 0.316 nan 8.280 nan 0.000 0.467 183 L N 3.327 124.630 121.223 0.133 0.000 2.275 183 L HA 0.615 4.955 4.340 -0.001 0.000 0.288 183 L C -0.730 176.169 176.870 0.049 0.000 1.046 183 L CA -1.089 53.764 54.840 0.021 0.000 0.805 183 L CB 1.504 43.568 42.059 0.009 0.000 1.193 183 L HN 0.567 nan 8.230 nan 0.000 0.426 184 V N 2.278 122.147 119.914 -0.075 0.000 2.435 184 V HA 0.262 4.381 4.120 -0.001 0.000 0.290 184 V C -0.320 175.673 176.094 -0.169 0.000 1.030 184 V CA -0.574 61.628 62.300 -0.162 0.000 0.881 184 V CB 1.825 33.421 31.823 -0.378 0.000 0.983 184 V HN 0.613 nan 8.190 nan 0.000 0.445 185 D N 4.044 124.352 120.400 -0.153 0.000 2.392 185 D HA 0.338 4.978 4.640 -0.001 0.000 0.228 185 D C 0.539 176.759 176.300 -0.134 0.000 1.074 185 D CA -0.255 53.674 54.000 -0.117 0.000 0.838 185 D CB 1.758 42.516 40.800 -0.071 0.000 1.067 185 D HN 0.437 nan 8.370 nan 0.000 0.511 186 L N 2.957 124.105 121.223 -0.125 0.000 2.591 186 L HA 0.183 4.523 4.340 -0.001 0.000 0.228 186 L C 1.169 178.004 176.870 -0.058 0.000 1.133 186 L CA 0.053 54.837 54.840 -0.094 0.000 0.880 186 L CB 0.016 42.020 42.059 -0.091 0.000 1.033 186 L HN 0.052 nan 8.230 nan 0.000 0.450 187 R N 0.264 120.731 120.500 -0.055 0.000 2.491 187 R HA 0.197 4.536 4.340 -0.001 0.000 0.283 187 R C 1.438 177.724 176.300 -0.024 0.000 1.072 187 R CA 0.258 56.337 56.100 -0.034 0.000 1.048 187 R CB 0.955 31.236 30.300 -0.031 0.000 0.983 187 R HN 0.058 nan 8.270 nan 0.000 0.450 188 A N 2.956 125.768 122.820 -0.013 0.000 2.032 188 A HA -0.159 4.161 4.320 -0.001 0.000 0.221 188 A C 1.822 179.402 177.584 -0.005 0.000 1.165 188 A CA 2.018 54.050 52.037 -0.008 0.000 0.645 188 A CB -0.444 18.556 19.000 0.001 0.000 0.807 188 A HN 0.897 nan 8.150 nan 0.000 0.453 189 G N -2.204 106.594 108.800 -0.004 0.000 3.088 189 G HA2 0.309 4.268 3.960 -0.001 0.000 0.217 189 G HA3 0.309 4.268 3.960 -0.001 0.000 0.217 189 G C 0.523 175.425 174.900 0.003 0.000 1.159 189 G CA -0.168 44.933 45.100 0.001 0.000 0.760 189 G HN 0.416 nan 8.290 nan 0.000 0.550 190 Q N 0.704 120.501 119.800 -0.005 0.000 2.241 190 Q HA 0.320 4.660 4.340 -0.001 0.000 0.262 190 Q C -0.314 175.686 176.000 0.000 0.000 1.014 190 Q CA -0.627 55.173 55.803 -0.004 0.000 0.885 190 Q CB 1.604 30.332 28.738 -0.017 0.000 1.311 190 Q HN 0.467 nan 8.270 nan 0.000 0.461 191 K N -0.168 120.243 120.400 0.018 0.000 2.339 191 K HA 0.250 4.570 4.320 -0.001 0.000 0.286 191 K C 0.351 176.941 176.600 -0.016 0.000 1.050 191 K CA -0.163 56.149 56.287 0.041 0.000 0.956 191 K CB 0.482 33.055 32.500 0.121 0.000 0.990 191 K HN 0.324 nan 8.250 nan 0.000 0.475 192 T N 2.205 116.714 114.554 -0.074 0.000 2.684 192 T HA -0.116 4.233 4.350 -0.001 0.000 0.267 192 T C 1.306 175.898 174.700 -0.180 0.000 1.036 192 T CA 1.734 63.730 62.100 -0.173 0.000 1.148 192 T CB -0.612 68.122 68.868 -0.223 0.000 0.863 192 T HN 1.034 nan 8.240 nan 0.000 0.436 193 G N 0.543 109.226 108.800 -0.194 0.000 2.221 193 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.265 193 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.265 193 G C 0.672 175.499 174.900 -0.121 0.000 1.041 193 G CA 0.482 45.552 45.100 -0.049 0.000 0.807 193 G HN 0.803 nan 8.290 nan 0.000 0.502 194 A N -0.823 121.773 122.820 -0.372 0.000 1.944 194 A HA 0.579 4.899 4.320 -0.001 0.000 0.207 194 A C 1.180 178.695 177.584 -0.114 0.000 1.265 194 A CA 1.159 53.122 52.037 -0.124 0.000 0.712 194 A CB -0.007 19.058 19.000 0.108 0.000 0.915 194 A HN 1.484 nan 8.150 nan 0.000 0.470 195 Y N -0.077 120.234 120.300 0.019 0.000 2.988 195 Y HA -0.213 4.337 4.550 -0.001 0.000 0.193 195 Y C 0.940 176.817 175.900 -0.039 0.000 1.388 195 Y CA 0.330 58.425 58.100 -0.010 0.000 0.904 195 Y CB -2.262 36.166 38.460 -0.052 0.000 1.297 195 Y HN 0.324 nan 8.280 nan 0.000 0.432 196 L N 0.234 121.519 121.223 0.104 0.000 2.191 196 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 196 L C 2.159 178.964 176.870 -0.109 0.000 1.103 196 L CA 1.582 56.468 54.840 0.077 0.000 0.769 196 L CB -0.347 41.829 42.059 0.195 0.000 0.908 196 L HN 0.540 nan 8.230 nan 0.000 0.438 197 D N -1.006 119.242 120.400 -0.253 0.000 2.309 197 D HA -0.208 4.431 4.640 -0.001 0.000 0.212 197 D C 1.736 177.828 176.300 -0.347 0.000 0.968 197 D CA 0.881 54.495 54.000 -0.643 0.000 0.882 197 D CB -0.206 40.341 40.800 -0.422 0.000 0.918 197 D HN 0.298 nan 8.370 nan 0.000 0.503 198 Q N -0.343 119.333 119.800 -0.207 0.000 2.282 198 Q HA 0.142 4.482 4.340 -0.001 0.000 0.206 198 Q C 1.748 177.557 176.000 -0.317 0.000 0.878 198 Q CA -0.225 55.434 55.803 -0.241 0.000 0.944 198 Q CB 0.612 29.256 28.738 -0.157 0.000 1.100 198 Q HN 0.427 nan 8.270 nan 0.000 0.509 199 R N 1.457 121.819 120.500 -0.230 0.000 2.112 199 R HA -0.179 4.161 4.340 -0.001 0.000 0.242 199 R C 1.332 177.510 176.300 -0.204 0.000 1.137 199 R CA 1.702 57.686 56.100 -0.193 0.000 0.944 199 R CB 0.271 30.510 30.300 -0.102 0.000 0.857 199 R HN 0.147 nan 8.270 nan 0.000 0.435 200 E N 0.164 120.275 120.200 -0.148 0.000 2.204 200 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 200 E C 1.643 178.156 176.600 -0.145 0.000 0.989 200 E CA 0.710 57.053 56.400 -0.095 0.000 0.824 200 E CB -0.295 29.389 29.700 -0.027 0.000 0.756 200 E HN 0.470 nan 8.360 nan 0.000 0.477 201 N N 1.211 119.730 118.700 -0.302 0.000 2.216 201 N HA -0.057 4.682 4.740 -0.001 0.000 0.183 201 N C 1.824 177.205 175.510 -0.216 0.000 1.017 201 N CA 0.589 53.365 53.050 -0.458 0.000 0.861 201 N CB -0.197 37.582 38.487 -1.181 0.000 0.986 201 N HN 0.193 nan 8.380 nan 0.000 0.428 202 R N 0.643 120.869 120.500 -0.457 0.000 2.075 202 R HA 0.064 4.403 4.340 -0.001 0.000 0.232 202 R C 2.250 178.221 176.300 -0.550 0.000 1.126 202 R CA 0.672 56.386 56.100 -0.642 0.000 0.963 202 R CB -0.409 29.348 30.300 -0.906 0.000 0.858 202 R HN 0.190 nan 8.270 nan 0.000 0.435 203 L N -0.211 120.728 121.223 -0.473 0.000 2.083 203 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 203 L C 1.489 178.328 176.870 -0.052 0.000 1.083 203 L CA 0.663 55.322 54.840 -0.301 0.000 0.752 203 L CB -0.483 41.500 42.059 -0.127 0.000 0.899 203 L HN 0.144 nan 8.230 nan 0.000 0.433 207 R N 0.720 121.076 120.500 -0.240 0.000 2.200 207 R HA 0.138 4.478 4.340 -0.001 0.000 0.208 207 R C 0.413 176.466 176.300 -0.412 0.000 1.033 207 R CA 0.292 56.148 56.100 -0.406 0.000 1.000 207 R CB -0.212 29.684 30.300 -0.673 0.000 0.906 207 R HN -0.192 nan 8.270 nan 0.000 0.462 208 F N 1.880 121.857 119.950 0.045 0.000 2.410 208 F HA 0.376 4.903 4.527 0.000 0.000 0.334 208 F C 0.841 176.629 175.800 -0.019 0.000 1.134 208 F CA -0.427 57.634 58.000 0.101 0.000 1.227 208 F CB 0.635 39.807 39.000 0.288 0.000 1.194 208 F HN -0.180 nan 8.300 nan 0.000 0.571 209 R N 0.893 121.354 120.500 -0.066 0.000 2.795 209 R HA 0.829 5.168 4.340 -0.001 0.000 0.275 209 R C -0.193 175.606 176.300 -0.834 0.000 0.981 209 R CA -1.041 54.735 56.100 -0.540 0.000 0.917 209 R CB 1.750 31.903 30.300 -0.245 0.000 1.202 209 R HN 0.884 nan 8.270 nan 0.000 0.469 210 G N 0.457 108.541 108.800 -1.193 0.000 2.321 210 G HA2 0.159 4.118 3.960 -0.001 0.000 0.296 210 G HA3 0.159 4.118 3.960 -0.001 0.000 0.296 210 G C -0.466 174.296 174.900 -0.230 0.000 1.287 210 G CA -0.429 44.330 45.100 -0.569 0.000 0.846 210 G HN 0.297 nan 8.290 nan 0.000 0.508 211 E N 0.105 120.377 120.200 0.119 0.000 2.052 211 E HA 0.163 4.512 4.350 -0.001 0.000 0.192 211 E C 0.836 177.631 176.600 0.326 0.000 0.958 211 E CA 0.712 57.209 56.400 0.162 0.000 0.835 211 E CB 0.090 29.842 29.700 0.086 0.000 0.811 211 E HN 0.408 nan 8.360 nan 0.000 0.462 212 R N 0.135 120.845 120.500 0.350 0.000 2.562 212 R HA 0.718 5.058 4.340 -0.001 0.000 0.298 212 R C -0.791 175.722 176.300 0.355 0.000 0.961 212 R CA -0.499 55.801 56.100 0.333 0.000 0.881 212 R CB 2.220 32.624 30.300 0.174 0.000 1.159 212 R HN 0.062 nan 8.270 nan 0.000 0.450 213 A N 2.835 125.721 122.820 0.110 0.000 2.374 213 A HA 0.653 4.972 4.320 -0.001 0.000 0.317 213 A C -1.519 175.968 177.584 -0.160 0.000 1.094 213 A CA -0.654 51.235 52.037 -0.246 0.000 0.765 213 A CB 1.501 19.987 19.000 -0.857 0.000 1.268 213 A HN 0.521 nan 8.150 nan 0.000 0.438 214 L N 1.456 122.472 121.223 -0.344 0.000 2.349 214 L HA 0.622 4.961 4.340 -0.001 0.000 0.278 214 L C -1.262 175.418 176.870 -0.317 0.000 0.996 214 L CA -0.158 54.413 54.840 -0.448 0.000 0.825 214 L CB 1.804 43.301 42.059 -0.937 0.000 1.243 214 L HN 0.660 nan 8.230 nan 0.000 0.412 215 D N 4.242 124.512 120.400 -0.216 0.000 2.472 215 D HA 0.359 4.998 4.640 -0.001 0.000 0.234 215 D C -0.942 175.269 176.300 -0.149 0.000 1.088 215 D CA -0.144 53.770 54.000 -0.144 0.000 0.882 215 D CB 1.080 41.857 40.800 -0.038 0.000 1.037 215 D HN 0.265 nan 8.370 nan 0.000 0.520 216 V N 4.519 124.327 119.914 -0.177 0.000 2.607 216 V HA 0.328 4.448 4.120 -0.001 0.000 0.289 216 V C 0.590 176.650 176.094 -0.056 0.000 1.053 216 V CA -0.572 61.576 62.300 -0.253 0.000 0.996 216 V CB 0.260 31.875 31.823 -0.347 0.000 0.995 216 V HN 0.676 nan 8.190 nan 0.000 0.476 217 F N 1.825 121.729 119.950 -0.076 0.000 3.071 217 F HA -0.254 4.273 4.527 -0.001 0.000 0.295 217 F C 1.888 177.697 175.800 0.016 0.000 0.919 217 F CA 0.783 58.769 58.000 -0.024 0.000 1.050 217 F CB -1.745 37.214 39.000 -0.068 0.000 1.040 217 F HN 0.645 nan 8.300 nan 0.000 0.692 218 S N -0.869 114.902 115.700 0.119 0.000 2.402 218 S HA -0.224 4.246 4.470 -0.001 0.000 0.233 218 S C 1.358 176.036 174.600 0.130 0.000 1.030 218 S CA 1.857 60.118 58.200 0.102 0.000 1.003 218 S CB -0.150 63.065 63.200 0.025 0.000 0.813 218 S HN 0.551 nan 8.310 nan 0.000 0.477 219 Y N -0.263 120.012 120.300 -0.041 0.000 2.831 219 Y HA -0.475 4.075 4.550 -0.001 0.000 0.469 219 Y C 1.740 177.610 175.900 -0.050 0.000 1.152 219 Y CA 1.038 59.078 58.100 -0.100 0.000 2.680 219 Y CB -1.700 36.554 38.460 -0.343 0.000 1.183 219 Y HN 0.237 nan 8.280 nan 0.000 0.623 220 A N 0.926 123.773 122.820 0.045 0.000 2.252 220 A HA 0.391 4.711 4.320 -0.001 0.000 0.207 220 A C 1.722 179.314 177.584 0.013 0.000 1.194 220 A CA 1.574 53.633 52.037 0.036 0.000 0.809 220 A CB -1.344 17.764 19.000 0.180 0.000 0.814 220 A HN 2.052 nan 8.150 nan 0.000 0.482 221 G N -2.170 106.641 108.800 0.018 0.000 2.136 221 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.242 221 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.242 221 G C 1.222 176.142 174.900 0.033 0.000 0.989 221 G CA 0.618 45.737 45.100 0.032 0.000 0.682 221 G HN 1.224 nan 8.290 nan 0.000 0.522 222 G N 0.127 108.922 108.800 -0.009 0.000 2.476 222 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.218 222 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.218 222 G C 1.457 176.362 174.900 0.007 0.000 1.164 222 G CA 1.620 46.669 45.100 -0.085 0.000 0.768 222 G HN 0.480 nan 8.290 nan 0.000 0.560 223 F N 1.691 121.690 119.950 0.081 0.000 2.146 223 F HA 0.080 4.607 4.527 -0.001 0.000 0.298 223 F C 3.062 178.924 175.800 0.103 0.000 1.096 223 F CA 0.979 59.046 58.000 0.113 0.000 1.275 223 F CB -0.419 38.621 39.000 0.066 0.000 1.008 223 F HN 0.241 nan 8.300 nan 0.000 0.480 224 A N 0.178 123.131 122.820 0.222 0.000 1.933 224 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 224 A C 2.237 179.877 177.584 0.094 0.000 1.175 224 A CA 1.432 53.540 52.037 0.118 0.000 0.628 224 A CB -1.096 17.943 19.000 0.065 0.000 0.814 224 A HN 0.403 nan 8.150 nan 0.000 0.444 225 L N -1.422 119.834 121.223 0.055 0.000 2.046 225 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 225 L C 2.587 179.421 176.870 -0.061 0.000 1.077 225 L CA 1.371 56.191 54.840 -0.034 0.000 0.747 225 L CB -0.806 41.179 42.059 -0.123 0.000 0.896 225 L HN 0.485 nan 8.230 nan 0.000 0.432 226 H N -0.268 118.850 119.070 0.080 0.000 2.462 226 H HA -0.014 4.542 4.556 -0.001 0.000 0.292 226 H C 2.333 177.757 175.328 0.160 0.000 1.049 226 H CA 1.104 57.214 56.048 0.103 0.000 1.334 226 H CB 0.205 30.019 29.762 0.087 0.000 1.404 226 H HN 0.344 nan 8.280 nan 0.000 0.544 227 L N 0.110 121.499 121.223 0.275 0.000 2.240 227 L HA -0.003 4.336 4.340 -0.001 0.000 0.211 227 L C 2.835 179.888 176.870 0.305 0.000 1.106 227 L CA 0.535 55.545 54.840 0.283 0.000 0.793 227 L CB -0.317 41.791 42.059 0.081 0.000 0.927 227 L HN 0.156 nan 8.230 nan 0.000 0.446 228 A N 0.512 123.445 122.820 0.189 0.000 1.948 228 A HA -0.198 4.121 4.320 -0.001 0.000 0.220 228 A C 1.978 179.660 177.584 0.163 0.000 1.177 228 A CA 1.655 53.788 52.037 0.159 0.000 0.636 228 A CB -0.580 18.473 19.000 0.090 0.000 0.815 228 A HN 0.346 nan 8.150 nan 0.000 0.449 229 L N -0.979 120.334 121.223 0.150 0.000 2.552 229 L HA 0.152 4.492 4.340 -0.001 0.000 0.227 229 L C 2.134 179.074 176.870 0.117 0.000 1.146 229 L CA 1.352 56.260 54.840 0.113 0.000 0.858 229 L CB -0.453 41.660 42.059 0.090 0.000 0.969 229 L HN 0.373 nan 8.230 nan 0.000 0.451 230 G N -2.421 106.497 108.800 0.196 0.000 2.945 230 G HA2 0.210 4.170 3.960 -0.001 0.000 0.225 230 G HA3 0.210 4.170 3.960 -0.001 0.000 0.225 230 G C 0.103 174.950 174.900 -0.090 0.000 1.046 230 G CA -0.032 45.120 45.100 0.086 0.000 0.842 230 G HN 0.069 nan 8.290 nan 0.000 0.543 231 F N -0.390 119.612 119.950 0.087 0.000 2.538 231 F HA 0.577 5.105 4.527 0.001 0.000 0.325 231 F C 1.278 177.117 175.800 0.065 0.000 1.066 231 F CA -1.263 56.787 58.000 0.083 0.000 0.946 231 F CB 2.146 41.206 39.000 0.101 0.000 1.199 231 F HN -0.120 nan 8.300 nan 0.000 0.473 232 R N 0.812 121.431 120.500 0.198 0.000 2.070 232 R HA -0.058 4.282 4.340 -0.001 0.000 0.233 232 R C 0.033 176.419 176.300 0.144 0.000 1.137 232 R CA 1.567 57.744 56.100 0.128 0.000 0.945 232 R CB 0.090 30.442 30.300 0.087 0.000 0.845 232 R HN 0.766 nan 8.270 nan 0.000 0.430 233 E N -0.247 120.062 120.200 0.182 0.000 2.272 233 E HA 0.348 4.697 4.350 -0.001 0.000 0.269 233 E C -1.792 174.904 176.600 0.160 0.000 0.877 233 E CA -0.857 55.630 56.400 0.145 0.000 0.755 233 E CB 2.268 32.035 29.700 0.112 0.000 1.192 233 E HN -0.011 nan 8.360 nan 0.000 0.422 234 V N 4.001 123.981 119.914 0.109 0.000 2.531 234 V HA 0.366 4.486 4.120 -0.001 0.000 0.301 234 V C -0.670 175.450 176.094 0.043 0.000 1.034 234 V CA -0.825 61.510 62.300 0.059 0.000 0.865 234 V CB 1.821 33.670 31.823 0.043 0.000 0.995 234 V HN 0.543 nan 8.190 nan 0.000 0.424 235 V N 3.958 123.885 119.914 0.020 0.000 2.357 235 V HA 0.751 4.870 4.120 -0.001 0.000 0.284 235 V C 0.406 176.468 176.094 -0.053 0.000 1.018 235 V CA -0.505 61.797 62.300 0.002 0.000 0.841 235 V CB 1.617 33.461 31.823 0.034 0.000 0.991 235 V HN 0.979 nan 8.190 nan 0.000 0.437 236 A N 5.326 128.123 122.820 -0.038 0.000 2.276 236 A HA 0.819 5.139 4.320 -0.001 0.000 0.316 236 A C -0.592 176.951 177.584 -0.068 0.000 1.229 236 A CA -0.436 51.573 52.037 -0.048 0.000 0.851 236 A CB 1.021 20.010 19.000 -0.018 0.000 1.165 236 A HN 0.668 nan 8.150 nan 0.000 0.513 237 V N 2.625 122.476 119.914 -0.104 0.000 2.495 237 V HA 0.652 4.771 4.120 -0.001 0.000 0.298 237 V C -0.593 175.423 176.094 -0.130 0.000 1.031 237 V CA -0.362 61.859 62.300 -0.132 0.000 0.871 237 V CB 1.725 33.427 31.823 -0.202 0.000 0.988 237 V HN 1.066 nan 8.190 nan 0.000 0.432 238 D N 1.506 121.846 120.400 -0.099 0.000 2.663 238 D HA 0.374 5.014 4.640 -0.001 0.000 0.233 238 D C 0.452 176.731 176.300 -0.034 0.000 1.240 238 D CA -0.350 53.618 54.000 -0.054 0.000 0.774 238 D CB 2.303 43.084 40.800 -0.031 0.000 1.443 238 D HN 0.295 nan 8.370 nan 0.000 0.441 239 S N -0.181 115.530 115.700 0.019 0.000 2.470 239 S HA 0.052 4.521 4.470 -0.001 0.000 0.225 239 S C 0.772 175.386 174.600 0.024 0.000 1.006 239 S CA -0.006 58.213 58.200 0.032 0.000 0.934 239 S CB 0.136 63.387 63.200 0.085 0.000 0.778 239 S HN 0.368 nan 8.310 nan 0.000 0.517 240 S N 1.435 117.141 115.700 0.009 0.000 2.416 240 S HA 0.539 5.009 4.470 -0.001 0.000 0.287 240 S C 1.089 175.649 174.600 -0.067 0.000 1.139 240 S CA -0.315 57.868 58.200 -0.029 0.000 1.058 240 S CB 0.847 64.002 63.200 -0.075 0.000 0.967 240 S HN 0.340 nan 8.310 nan 0.000 0.495 241 A N 4.302 127.098 122.820 -0.039 0.000 1.933 241 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 241 A C 1.980 179.531 177.584 -0.055 0.000 1.175 241 A CA 1.678 53.691 52.037 -0.040 0.000 0.628 241 A CB -0.642 18.344 19.000 -0.022 0.000 0.814 241 A HN 0.925 nan 8.150 nan 0.000 0.444 242 E N -0.053 120.112 120.200 -0.058 0.000 2.077 242 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 242 E C 2.127 178.662 176.600 -0.107 0.000 0.989 242 E CA 1.026 57.389 56.400 -0.062 0.000 0.800 242 E CB -0.259 29.415 29.700 -0.043 0.000 0.746 242 E HN 0.534 nan 8.360 nan 0.000 0.452 243 A N 1.202 123.906 122.820 -0.193 0.000 1.902 243 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 243 A C 2.215 179.688 177.584 -0.185 0.000 1.181 243 A CA 1.178 53.027 52.037 -0.314 0.000 0.623 243 A CB -0.677 17.930 19.000 -0.655 0.000 0.818 243 A HN 0.323 nan 8.150 nan 0.000 0.443 244 L N -1.196 119.946 121.223 -0.134 0.000 2.201 244 L HA -0.135 4.204 4.340 -0.001 0.000 0.212 244 L C 2.719 179.556 176.870 -0.054 0.000 1.105 244 L CA 1.456 56.248 54.840 -0.081 0.000 0.775 244 L CB -0.475 41.547 42.059 -0.062 0.000 0.913 244 L HN 0.466 nan 8.230 nan 0.000 0.440 245 R N 0.512 120.979 120.500 -0.054 0.000 2.092 245 R HA -0.197 4.143 4.340 -0.001 0.000 0.231 245 R C 2.448 178.731 176.300 -0.028 0.000 1.119 245 R CA 1.266 57.346 56.100 -0.034 0.000 0.970 245 R CB -0.021 30.260 30.300 -0.032 0.000 0.864 245 R HN 0.083 nan 8.270 nan 0.000 0.440 246 R N 0.459 120.937 120.500 -0.037 0.000 2.090 246 R HA 0.038 4.378 4.340 -0.001 0.000 0.228 246 R C 1.909 178.206 176.300 -0.006 0.000 1.110 246 R CA 1.673 57.763 56.100 -0.016 0.000 0.973 246 R CB -0.571 29.721 30.300 -0.014 0.000 0.869 246 R HN 0.305 nan 8.270 nan 0.000 0.440 247 A N 0.845 123.652 122.820 -0.021 0.000 1.865 247 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 247 A C 1.996 179.579 177.584 -0.001 0.000 1.191 247 A CA 1.831 53.862 52.037 -0.010 0.000 0.623 247 A CB -0.606 18.381 19.000 -0.023 0.000 0.826 247 A HN 0.536 nan 8.150 nan 0.000 0.444 248 E N -0.791 119.405 120.200 -0.007 0.000 2.077 248 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 248 E C 2.081 178.683 176.600 0.003 0.000 0.989 248 E CA 1.210 57.609 56.400 -0.002 0.000 0.800 248 E CB -0.171 29.526 29.700 -0.006 0.000 0.746 248 E HN 0.804 nan 8.360 nan 0.000 0.452 249 E N 0.758 120.959 120.200 0.002 0.000 2.051 249 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 249 E C 1.879 178.487 176.600 0.013 0.000 0.991 249 E CA 0.994 57.397 56.400 0.005 0.000 0.799 249 E CB 0.136 29.838 29.700 0.003 0.000 0.748 249 E HN 0.137 nan 8.360 nan 0.000 0.449 250 N N 0.364 119.078 118.700 0.023 0.000 2.142 250 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 250 N C 1.666 177.190 175.510 0.023 0.000 1.023 250 N CA 1.245 54.318 53.050 0.037 0.000 0.852 250 N CB -0.453 38.069 38.487 0.059 0.000 0.998 250 N HN 0.211 nan 8.380 nan 0.000 0.424 251 A N 1.332 124.162 122.820 0.016 0.000 1.883 251 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 251 A C 2.291 179.882 177.584 0.011 0.000 1.186 251 A CA 1.360 53.404 52.037 0.013 0.000 0.624 251 A CB -0.544 18.464 19.000 0.013 0.000 0.822 251 A HN 0.220 nan 8.150 nan 0.000 0.444 252 R N -1.081 119.425 120.500 0.010 0.000 2.096 252 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 252 R C 2.036 178.340 176.300 0.006 0.000 1.127 252 R CA 1.494 57.598 56.100 0.008 0.000 0.968 252 R CB -0.385 29.918 30.300 0.005 0.000 0.861 252 R HN 0.471 nan 8.270 nan 0.000 0.440 253 L N 1.226 122.453 121.223 0.007 0.000 2.191 253 L HA -0.129 4.211 4.340 -0.001 0.000 0.212 253 L C 0.942 177.814 176.870 0.004 0.000 1.103 253 L CA 1.792 56.635 54.840 0.005 0.000 0.769 253 L CB -0.253 41.810 42.059 0.007 0.000 0.908 253 L HN 0.186 nan 8.230 nan 0.000 0.438 254 N N -0.288 118.415 118.700 0.005 0.000 2.280 254 N HA 0.123 4.862 4.740 -0.001 0.000 0.192 254 N C 1.081 176.595 175.510 0.006 0.000 1.109 254 N CA 0.804 53.855 53.050 0.002 0.000 0.855 254 N CB 0.437 38.922 38.487 -0.004 0.000 0.974 254 N HN 0.438 nan 8.380 nan 0.000 0.482 255 G N 1.486 110.290 108.800 0.008 0.000 2.198 255 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.260 255 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.260 255 G C -0.135 174.773 174.900 0.014 0.000 1.025 255 G CA -0.059 45.047 45.100 0.010 0.000 0.769 255 G HN 0.270 nan 8.290 nan 0.000 0.507 256 L N 0.326 121.558 121.223 0.015 0.000 2.261 256 L HA 0.552 4.892 4.340 -0.001 0.000 0.289 256 L C 1.540 178.424 176.870 0.024 0.000 1.059 256 L CA 0.235 55.088 54.840 0.022 0.000 0.816 256 L CB 1.283 43.356 42.059 0.023 0.000 1.191 256 L HN 0.166 nan 8.230 nan 0.000 0.431 257 G N 1.761 110.577 108.800 0.027 0.000 3.159 257 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.232 257 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.232 257 G C 0.803 175.723 174.900 0.032 0.000 1.116 257 G CA -0.206 44.909 45.100 0.025 0.000 0.767 257 G HN 0.703 nan 8.290 nan 0.000 0.547 258 N N 0.468 119.193 118.700 0.042 0.000 2.279 258 N HA 0.087 4.826 4.740 -0.001 0.000 0.226 258 N C -0.530 175.015 175.510 0.058 0.000 1.126 258 N CA -0.157 52.926 53.050 0.055 0.000 0.846 258 N CB 0.812 39.341 38.487 0.071 0.000 1.050 258 N HN -0.031 nan 8.380 nan 0.000 0.502 259 V N 2.058 121.998 119.914 0.044 0.000 2.350 259 V HA 0.353 4.472 4.120 -0.001 0.000 0.285 259 V C -0.017 176.093 176.094 0.027 0.000 1.014 259 V CA -0.934 61.388 62.300 0.038 0.000 0.831 259 V CB 1.065 32.907 31.823 0.032 0.000 1.000 259 V HN 0.366 nan 8.190 nan 0.000 0.433 260 R N 4.441 124.957 120.500 0.026 0.000 2.387 260 R HA 0.784 5.124 4.340 -0.001 0.000 0.314 260 R C -0.667 175.637 176.300 0.006 0.000 0.958 260 R CA -0.653 55.458 56.100 0.018 0.000 0.846 260 R CB 1.801 32.115 30.300 0.024 0.000 1.147 260 R HN 0.478 nan 8.270 nan 0.000 0.447 261 V N 1.565 121.477 119.914 -0.002 0.000 2.732 261 V HA 0.546 4.666 4.120 -0.001 0.000 0.297 261 V C -0.477 175.606 176.094 -0.017 0.000 1.060 261 V CA -0.897 61.394 62.300 -0.015 0.000 1.038 261 V CB 1.164 32.976 31.823 -0.020 0.000 1.003 261 V HN 0.732 nan 8.190 nan 0.000 0.481 262 L N 2.977 124.182 121.223 -0.030 0.000 2.446 262 L HA 0.497 4.837 4.340 -0.001 0.000 0.268 262 L C -0.261 176.584 176.870 -0.042 0.000 0.975 262 L CA -0.258 54.564 54.840 -0.030 0.000 0.848 262 L CB 1.557 43.597 42.059 -0.031 0.000 1.225 262 L HN 0.987 nan 8.230 nan 0.000 0.410 263 E N 4.224 124.405 120.200 -0.032 0.000 2.166 263 E HA 0.628 4.978 4.350 -0.001 0.000 0.279 263 E C -0.947 175.635 176.600 -0.030 0.000 1.095 263 E CA 0.068 56.449 56.400 -0.032 0.000 0.888 263 E CB 0.628 30.315 29.700 -0.022 0.000 1.041 263 E HN 0.753 nan 8.360 nan 0.000 0.414 264 A N 4.637 127.432 122.820 -0.042 0.000 2.586 264 A HA 0.249 4.569 4.320 -0.001 0.000 0.291 264 A C -1.244 176.310 177.584 -0.049 0.000 1.062 264 A CA -0.906 51.108 52.037 -0.039 0.000 0.666 264 A CB 1.235 20.205 19.000 -0.049 0.000 1.281 264 A HN 0.669 nan 8.150 nan 0.000 0.421 265 N N 0.970 119.658 118.700 -0.020 0.000 2.411 265 N HA 0.317 5.056 4.740 -0.001 0.000 0.259 265 N C 1.246 176.719 175.510 -0.061 0.000 1.103 265 N CA 0.510 53.566 53.050 0.010 0.000 0.954 265 N CB 1.629 40.161 38.487 0.075 0.000 1.085 265 N HN 0.827 nan 8.380 nan 0.000 0.485 266 A N 5.104 127.793 122.820 -0.219 0.000 1.884 266 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 266 A C 1.660 179.056 177.584 -0.313 0.000 1.197 266 A CA 1.461 53.207 52.037 -0.485 0.000 0.637 266 A CB -0.839 17.446 19.000 -1.192 0.000 0.827 266 A HN 0.746 nan 8.150 nan 0.000 0.450 267 F N -0.089 119.817 119.950 -0.072 0.000 2.069 267 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 267 F C 2.224 178.000 175.800 -0.040 0.000 1.113 267 F CA 1.975 59.959 58.000 -0.025 0.000 1.214 267 F CB -0.782 38.216 39.000 -0.003 0.000 0.978 267 F HN 0.379 nan 8.300 nan 0.000 0.474 268 D N 0.160 120.653 120.400 0.156 0.000 2.097 268 D HA -0.191 4.449 4.640 -0.001 0.000 0.195 268 D C 2.134 178.446 176.300 0.020 0.000 0.989 268 D CA 1.014 55.056 54.000 0.071 0.000 0.827 268 D CB -0.291 40.539 40.800 0.051 0.000 0.966 268 D HN 0.109 nan 8.370 nan 0.000 0.456 269 L N 0.312 121.523 121.223 -0.019 0.000 2.012 269 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 269 L C 2.215 179.059 176.870 -0.044 0.000 1.073 269 L CA 1.602 56.415 54.840 -0.044 0.000 0.748 269 L CB -0.672 41.332 42.059 -0.092 0.000 0.891 269 L HN 0.219 nan 8.230 nan 0.000 0.431 270 L N -0.803 120.374 121.223 -0.076 0.000 2.079 270 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 270 L C 2.810 179.673 176.870 -0.012 0.000 1.081 270 L CA 1.650 56.449 54.840 -0.068 0.000 0.752 270 L CB -0.578 41.419 42.059 -0.104 0.000 0.896 270 L HN 0.363 nan 8.230 nan 0.000 0.433 271 R N 0.459 120.964 120.500 0.009 0.000 2.062 271 R HA -0.178 4.162 4.340 -0.001 0.000 0.229 271 R C 2.509 178.821 176.300 0.020 0.000 1.128 271 R CA 1.415 57.528 56.100 0.021 0.000 0.960 271 R CB -0.132 30.188 30.300 0.033 0.000 0.855 271 R HN 0.178 nan 8.270 nan 0.000 0.432 272 R N 0.594 121.105 120.500 0.019 0.000 2.083 272 R HA -0.118 4.221 4.340 -0.001 0.000 0.237 272 R C 2.297 178.616 176.300 0.031 0.000 1.137 272 R CA 1.666 57.778 56.100 0.020 0.000 0.951 272 R CB -0.392 29.918 30.300 0.016 0.000 0.851 272 R HN 0.280 nan 8.270 nan 0.000 0.434 273 L N 0.495 121.744 121.223 0.043 0.000 2.079 273 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 273 L C 2.583 179.499 176.870 0.077 0.000 1.081 273 L CA 1.496 56.387 54.840 0.085 0.000 0.752 273 L CB -0.494 41.652 42.059 0.144 0.000 0.896 273 L HN 0.320 nan 8.230 nan 0.000 0.433 274 E N 0.664 120.898 120.200 0.056 0.000 2.028 274 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 274 E C 2.103 178.719 176.600 0.028 0.000 0.988 274 E CA 1.419 57.844 56.400 0.043 0.000 0.799 274 E CB 0.053 29.769 29.700 0.027 0.000 0.755 274 E HN 0.097 nan 8.360 nan 0.000 0.447 275 K N 0.646 121.060 120.400 0.022 0.000 2.147 275 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 275 K C 1.944 178.552 176.600 0.013 0.000 1.049 275 K CA 1.161 57.458 56.287 0.015 0.000 0.936 275 K CB -0.186 32.322 32.500 0.013 0.000 0.722 275 K HN 0.381 nan 8.250 nan 0.000 0.446 276 E N -0.282 119.928 120.200 0.017 0.000 2.478 276 E HA -0.041 4.309 4.350 -0.001 0.000 0.198 276 E C 0.736 177.337 176.600 0.002 0.000 1.046 276 E CA 0.455 56.861 56.400 0.011 0.000 0.870 276 E CB 0.013 29.723 29.700 0.016 0.000 0.818 276 E HN 0.494 nan 8.360 nan 0.000 0.527 277 G N 1.609 110.412 108.800 0.006 0.000 2.157 277 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.248 277 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.248 277 G C 0.017 174.902 174.900 -0.024 0.000 0.979 277 G CA -0.071 45.026 45.100 -0.006 0.000 0.650 277 G HN 0.154 nan 8.290 nan 0.000 0.529 278 E N 0.548 120.737 120.200 -0.019 0.000 2.392 278 E HA 0.427 4.776 4.350 -0.001 0.000 0.264 278 E C 0.701 177.253 176.600 -0.081 0.000 1.024 278 E CA 0.310 56.658 56.400 -0.085 0.000 0.903 278 E CB 0.649 30.344 29.700 -0.008 0.000 0.963 278 E HN 0.333 nan 8.360 nan 0.000 0.432 279 R N 1.702 122.035 120.500 -0.278 0.000 2.698 279 R HA 0.534 4.874 4.340 -0.001 0.000 0.275 279 R C -0.752 175.302 176.300 -0.409 0.000 1.001 279 R CA -0.740 55.274 56.100 -0.143 0.000 0.896 279 R CB 1.004 31.265 30.300 -0.065 0.000 1.218 279 R HN 0.324 nan 8.270 nan 0.000 0.462 280 F N -0.488 119.466 119.950 0.007 0.000 2.620 280 F HA 0.328 4.855 4.527 -0.001 0.000 0.320 280 F C 1.136 176.961 175.800 0.042 0.000 1.069 280 F CA -0.796 57.215 58.000 0.018 0.000 0.953 280 F CB 1.364 40.354 39.000 -0.018 0.000 1.322 280 F HN 0.348 nan 8.300 nan 0.000 0.479 281 D N 0.619 121.195 120.400 0.295 0.000 2.346 281 D HA 0.178 4.818 4.640 -0.001 0.000 0.206 281 D C -0.386 176.055 176.300 0.235 0.000 1.001 281 D CA 0.972 55.133 54.000 0.268 0.000 0.871 281 D CB 0.726 41.746 40.800 0.367 0.000 0.943 281 D HN 0.263 nan 8.370 nan 0.000 0.518 282 L N 0.013 121.320 121.223 0.139 0.000 2.549 282 L HA 0.370 4.709 4.340 -0.001 0.000 0.259 282 L C -1.968 174.803 176.870 -0.167 0.000 0.934 282 L CA -0.544 54.260 54.840 -0.061 0.000 0.865 282 L CB 2.181 44.122 42.059 -0.197 0.000 1.352 282 L HN -0.392 nan 8.230 nan 0.000 0.410 283 V N 4.652 124.456 119.914 -0.183 0.000 2.638 283 V HA 0.554 4.674 4.120 -0.001 0.000 0.306 283 V C -0.680 175.280 176.094 -0.222 0.000 1.052 283 V CA -0.605 61.551 62.300 -0.239 0.000 0.885 283 V CB 2.165 33.858 31.823 -0.217 0.000 0.999 283 V HN 0.459 nan 8.190 nan 0.000 0.424 284 V N 6.133 125.901 119.914 -0.243 0.000 2.417 284 V HA 0.531 4.651 4.120 -0.001 0.000 0.291 284 V C -0.393 175.576 176.094 -0.209 0.000 1.024 284 V CA -0.491 61.648 62.300 -0.268 0.000 0.861 284 V CB 1.746 33.352 31.823 -0.363 0.000 0.985 284 V HN 0.635 nan 8.190 nan 0.000 0.436 285 L N 4.217 125.341 121.223 -0.166 0.000 2.316 285 L HA 0.562 4.902 4.340 -0.001 0.000 0.280 285 L C -0.775 176.061 176.870 -0.057 0.000 1.006 285 L CA -0.237 54.591 54.840 -0.020 0.000 0.836 285 L CB 1.688 43.755 42.059 0.013 0.000 1.221 285 L HN 0.641 nan 8.230 nan 0.000 0.418 286 D N 4.958 125.356 120.400 -0.004 0.000 2.613 286 D HA 0.245 4.885 4.640 -0.001 0.000 0.312 286 D C -2.386 173.759 176.300 -0.258 0.000 1.202 286 D CA -1.508 52.438 54.000 -0.091 0.000 0.825 286 D CB 1.146 41.931 40.800 -0.025 0.000 1.113 286 D HN 0.120 nan 8.370 nan 0.000 0.502 287 P HA 0.214 nan 4.420 nan 0.000 0.272 287 P C -2.411 174.392 177.300 -0.829 0.000 1.230 287 P CA -1.010 61.236 63.100 -1.424 0.000 0.788 287 P CB 0.460 31.083 31.700 -1.796 0.000 0.949 288 P HA 0.082 nan 4.420 nan 0.000 0.274 288 P C -0.444 176.595 177.300 -0.435 0.000 1.260 288 P CA -0.280 62.586 63.100 -0.390 0.000 0.793 288 P CB 0.255 31.836 31.700 -0.198 0.000 1.048 289 A N 0.943 123.654 122.820 -0.182 0.000 2.484 289 A HA 0.117 4.437 4.320 -0.001 0.000 0.268 289 A C 0.946 178.571 177.584 0.067 0.000 1.114 289 A CA -0.188 51.815 52.037 -0.057 0.000 0.780 289 A CB -1.322 17.697 19.000 0.033 0.000 1.061 289 A HN 0.534 nan 8.150 nan 0.000 0.505 290 F N 1.763 121.703 119.950 -0.017 0.000 2.615 290 F HA 0.178 4.705 4.527 -0.000 0.000 0.297 290 F C 1.498 177.314 175.800 0.026 0.000 1.124 290 F CA 0.557 58.490 58.000 -0.113 0.000 1.451 290 F CB 0.328 39.042 39.000 -0.477 0.000 1.103 290 F HN 0.629 nan 8.300 nan 0.000 0.569 291 A N 0.144 123.147 122.820 0.306 0.000 2.356 291 A HA 0.512 4.832 4.320 -0.001 0.000 0.310 291 A C 0.310 178.034 177.584 0.235 0.000 1.075 291 A CA -0.520 51.669 52.037 0.254 0.000 0.746 291 A CB 1.729 20.909 19.000 0.299 0.000 1.221 291 A HN 0.062 nan 8.150 nan 0.000 0.443 292 K N 1.728 122.249 120.400 0.203 0.000 2.403 292 K HA 0.317 4.637 4.320 -0.001 0.000 0.199 292 K C 0.732 177.499 176.600 0.280 0.000 1.199 292 K CA 1.186 57.600 56.287 0.212 0.000 0.924 292 K CB 0.700 33.280 32.500 0.134 0.000 1.137 292 K HN 0.854 nan 8.250 nan 0.000 0.510 293 G N -0.031 108.858 108.800 0.149 0.000 2.473 293 G HA2 0.213 4.173 3.960 -0.001 0.000 0.321 293 G HA3 0.213 4.173 3.960 -0.001 0.000 0.321 293 G C -0.413 174.314 174.900 -0.287 0.000 1.200 293 G CA -0.534 44.552 45.100 -0.023 0.000 0.963 293 G HN 0.109 nan 8.290 nan 0.000 0.483 294 K N -0.272 119.695 120.400 -0.722 0.000 2.360 294 K HA -0.086 4.234 4.320 -0.001 0.000 0.201 294 K C 1.694 178.179 176.600 -0.192 0.000 1.046 294 K CA 1.151 57.078 56.287 -0.600 0.000 0.945 294 K CB 0.058 32.259 32.500 -0.498 0.000 0.750 294 K HN 0.317 nan 8.250 nan 0.000 0.464 295 K N 0.341 120.663 120.400 -0.131 0.000 2.365 295 K HA -0.012 4.307 4.320 -0.001 0.000 0.197 295 K C 0.898 177.486 176.600 -0.019 0.000 1.042 295 K CA 0.895 57.146 56.287 -0.059 0.000 0.987 295 K CB 0.199 32.670 32.500 -0.048 0.000 0.779 295 K HN 0.143 nan 8.250 nan 0.000 0.484 296 D N 0.109 120.509 120.400 -0.001 0.000 2.347 296 D HA -0.032 4.607 4.640 -0.001 0.000 0.213 296 D C 1.566 177.917 176.300 0.084 0.000 0.985 296 D CA 0.319 54.344 54.000 0.042 0.000 0.879 296 D CB 0.005 40.847 40.800 0.070 0.000 0.919 296 D HN -0.102 nan 8.370 nan 0.000 0.526 297 V N 1.353 121.320 119.914 0.089 0.000 2.252 297 V HA -0.244 3.875 4.120 -0.001 0.000 0.249 297 V C 2.547 178.733 176.094 0.153 0.000 1.056 297 V CA 1.677 64.067 62.300 0.149 0.000 1.022 297 V CB -0.364 31.529 31.823 0.118 0.000 0.641 297 V HN 0.197 nan 8.190 nan 0.000 0.445 298 E N 0.497 120.741 120.200 0.074 0.000 2.070 298 E HA -0.246 4.104 4.350 -0.001 0.000 0.197 298 E C 2.433 179.087 176.600 0.090 0.000 1.004 298 E CA 1.736 58.165 56.400 0.049 0.000 0.805 298 E CB -0.132 29.569 29.700 0.001 0.000 0.744 298 E HN 0.548 nan 8.360 nan 0.000 0.451 299 R N -0.481 120.057 120.500 0.062 0.000 2.153 299 R HA 0.065 4.404 4.340 -0.001 0.000 0.218 299 R C 2.317 178.647 176.300 0.050 0.000 1.072 299 R CA 0.704 56.824 56.100 0.033 0.000 0.990 299 R CB -0.113 30.175 30.300 -0.020 0.000 0.889 299 R HN 0.106 nan 8.270 nan 0.000 0.452 300 A N 0.480 123.372 122.820 0.120 0.000 1.930 300 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 300 A C 1.907 179.700 177.584 0.348 0.000 1.175 300 A CA 0.907 53.046 52.037 0.171 0.000 0.627 300 A CB -0.628 18.553 19.000 0.303 0.000 0.815 300 A HN 0.400 nan 8.150 nan 0.000 0.443 301 Y N 0.350 120.801 120.300 0.253 0.000 2.165 301 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 301 Y C 2.560 178.577 175.900 0.195 0.000 1.155 301 Y CA 2.248 60.507 58.100 0.265 0.000 1.164 301 Y CB -0.163 38.384 38.460 0.144 0.000 0.978 301 Y HN 0.323 nan 8.280 nan 0.000 0.513 302 R N 0.070 120.760 120.500 0.317 0.000 2.092 302 R HA -0.125 4.214 4.340 -0.001 0.000 0.231 302 R C 2.267 178.617 176.300 0.083 0.000 1.119 302 R CA 1.154 57.359 56.100 0.176 0.000 0.970 302 R CB -0.437 29.923 30.300 0.100 0.000 0.864 302 R HN 0.411 nan 8.270 nan 0.000 0.440 303 A N -0.058 122.774 122.820 0.019 0.000 1.898 303 A HA -0.136 4.184 4.320 -0.001 0.000 0.216 303 A C 1.810 179.510 177.584 0.194 0.000 1.181 303 A CA 0.971 52.971 52.037 -0.060 0.000 0.620 303 A CB -0.700 17.995 19.000 -0.510 0.000 0.819 303 A HN 0.422 nan 8.150 nan 0.000 0.442 304 Y N 0.136 120.588 120.300 0.253 0.000 2.181 304 Y HA -0.184 4.366 4.550 -0.001 0.000 0.288 304 Y C 2.429 178.342 175.900 0.021 0.000 1.146 304 Y CA 1.847 60.069 58.100 0.204 0.000 1.164 304 Y CB -0.301 38.208 38.460 0.081 0.000 0.982 304 Y HN 0.324 nan 8.280 nan 0.000 0.515 305 K N 0.470 120.918 120.400 0.080 0.000 2.063 305 K HA -0.264 4.056 4.320 -0.001 0.000 0.208 305 K C 2.164 178.786 176.600 0.036 0.000 1.048 305 K CA 1.856 58.124 56.287 -0.032 0.000 0.928 305 K CB -0.198 32.267 32.500 -0.058 0.000 0.713 305 K HN 0.371 nan 8.250 nan 0.000 0.442 306 E N 0.095 120.359 120.200 0.107 0.000 2.051 306 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 306 E C 1.943 178.628 176.600 0.142 0.000 0.991 306 E CA 1.227 57.705 56.400 0.130 0.000 0.799 306 E CB 0.024 29.833 29.700 0.183 0.000 0.748 306 E HN 0.216 nan 8.360 nan 0.000 0.449 307 V N 1.099 121.130 119.914 0.195 0.000 2.427 307 V HA -0.227 3.893 4.120 -0.001 0.000 0.248 307 V C 1.437 177.543 176.094 0.020 0.000 1.051 307 V CA 2.257 64.596 62.300 0.065 0.000 1.048 307 V CB -0.447 31.387 31.823 0.018 0.000 0.666 307 V HN 0.273 nan 8.190 nan 0.000 0.456 308 N N -0.188 118.525 118.700 0.022 0.000 2.216 308 N HA -0.106 4.634 4.740 -0.001 0.000 0.183 308 N C 1.494 176.956 175.510 -0.080 0.000 1.017 308 N CA 1.446 54.462 53.050 -0.057 0.000 0.861 308 N CB -0.285 38.129 38.487 -0.123 0.000 0.986 308 N HN 0.471 nan 8.380 nan 0.000 0.428 309 L N 0.801 121.990 121.223 -0.056 0.000 2.046 309 L HA -0.010 4.330 4.340 -0.001 0.000 0.208 309 L C 1.874 178.715 176.870 -0.049 0.000 1.077 309 L CA 1.661 56.463 54.840 -0.063 0.000 0.747 309 L CB -0.324 41.709 42.059 -0.044 0.000 0.896 309 L HN -0.089 nan 8.230 nan 0.000 0.432 310 R N 0.095 120.580 120.500 -0.025 0.000 2.081 310 R HA 0.021 4.360 4.340 -0.001 0.000 0.235 310 R C 2.322 178.596 176.300 -0.042 0.000 1.131 310 R CA 1.476 57.562 56.100 -0.024 0.000 0.960 310 R CB -1.176 29.119 30.300 -0.010 0.000 0.856 310 R HN 0.554 nan 8.270 nan 0.000 0.436 311 A N 0.417 123.199 122.820 -0.063 0.000 1.902 311 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 311 A C 2.184 179.731 177.584 -0.062 0.000 1.181 311 A CA 1.385 53.372 52.037 -0.083 0.000 0.623 311 A CB -0.586 18.354 19.000 -0.100 0.000 0.818 311 A HN 0.242 nan 8.150 nan 0.000 0.443 312 I N -0.484 120.044 120.570 -0.069 0.000 2.264 312 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 312 I C 2.279 178.378 176.117 -0.031 0.000 1.111 312 I CA 1.574 62.836 61.300 -0.063 0.000 1.382 312 I CB -0.241 37.702 38.000 -0.096 0.000 1.060 312 I HN 0.287 nan 8.210 nan 0.000 0.418 313 K N 0.518 120.901 120.400 -0.027 0.000 2.362 313 K HA -0.047 4.272 4.320 -0.001 0.000 0.200 313 K C 1.821 178.437 176.600 0.026 0.000 1.046 313 K CA 0.915 57.197 56.287 -0.007 0.000 0.952 313 K CB 0.006 32.497 32.500 -0.015 0.000 0.753 313 K HN 0.356 nan 8.250 nan 0.000 0.466 314 L N 0.847 122.096 121.223 0.043 0.000 2.509 314 L HA 0.076 4.416 4.340 -0.001 0.000 0.222 314 L C 0.534 177.498 176.870 0.157 0.000 1.123 314 L CA -0.006 54.907 54.840 0.123 0.000 0.856 314 L CB 0.016 42.162 42.059 0.145 0.000 0.985 314 L HN 0.089 nan 8.230 nan 0.000 0.456 315 L N 0.541 121.816 121.223 0.087 0.000 2.326 315 L HA 0.203 4.543 4.340 -0.001 0.000 0.278 315 L C 0.399 177.309 176.870 0.067 0.000 1.092 315 L CA -0.180 54.712 54.840 0.087 0.000 0.810 315 L CB 1.000 43.087 42.059 0.046 0.000 1.153 315 L HN 0.037 nan 8.230 nan 0.000 0.439 316 K N 1.661 122.104 120.400 0.073 0.000 2.120 316 K HA 0.151 4.470 4.320 -0.001 0.000 0.245 316 K C -0.075 176.555 176.600 0.049 0.000 1.024 316 K CA -0.629 55.689 56.287 0.051 0.000 0.906 316 K CB 0.610 33.139 32.500 0.048 0.000 1.051 316 K HN 0.500 nan 8.250 nan 0.000 0.491 317 E N -0.052 120.172 120.200 0.040 0.000 2.414 317 E HA -0.027 4.322 4.350 -0.001 0.000 0.263 317 E C 0.516 177.146 176.600 0.050 0.000 1.000 317 E CA 0.843 57.267 56.400 0.041 0.000 0.914 317 E CB 0.148 29.868 29.700 0.034 0.000 0.948 317 E HN 0.721 nan 8.360 nan 0.000 0.444 318 G N 2.750 111.583 108.800 0.055 0.000 2.176 318 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.253 318 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.253 318 G C 0.503 175.447 174.900 0.075 0.000 0.979 318 G CA -0.035 45.104 45.100 0.066 0.000 0.641 318 G HN 0.896 nan 8.290 nan 0.000 0.530 319 G N -0.185 108.655 108.800 0.067 0.000 2.554 319 G HA2 0.466 4.426 3.960 -0.001 0.000 0.238 319 G HA3 0.466 4.426 3.960 -0.001 0.000 0.238 319 G C 0.092 175.012 174.900 0.032 0.000 1.259 319 G CA -0.098 45.042 45.100 0.067 0.000 0.843 319 G HN 0.439 nan 8.290 nan 0.000 0.582 320 I N 1.430 121.992 120.570 -0.013 0.000 2.377 320 I HA 0.290 4.459 4.170 -0.001 0.000 0.293 320 I C -0.433 175.615 176.117 -0.115 0.000 0.987 320 I CA -0.778 60.450 61.300 -0.120 0.000 1.185 320 I CB 1.378 39.145 38.000 -0.387 0.000 1.341 320 I HN 0.271 nan 8.210 nan 0.000 0.455 321 L N 6.789 127.977 121.223 -0.058 0.000 2.325 321 L HA 0.758 5.097 4.340 -0.001 0.000 0.281 321 L C -0.293 176.542 176.870 -0.058 0.000 1.004 321 L CA -0.189 54.624 54.840 -0.044 0.000 0.823 321 L CB 1.384 43.453 42.059 0.016 0.000 1.236 321 L HN 0.661 nan 8.230 nan 0.000 0.415 322 A N 3.510 126.227 122.820 -0.171 0.000 2.267 322 A HA 0.702 5.021 4.320 -0.001 0.000 0.315 322 A C -0.295 177.089 177.584 -0.333 0.000 1.297 322 A CA -0.350 51.491 52.037 -0.326 0.000 0.865 322 A CB 0.817 19.672 19.000 -0.242 0.000 1.165 322 A HN 0.686 nan 8.150 nan 0.000 0.513 323 T N 1.065 115.423 114.554 -0.326 0.000 2.876 323 T HA 0.775 5.124 4.350 -0.001 0.000 0.289 323 T C -0.442 174.224 174.700 -0.056 0.000 1.014 323 T CA 0.305 62.330 62.100 -0.125 0.000 0.986 323 T CB 1.265 70.135 68.868 0.003 0.000 1.021 323 T HN 1.688 nan 8.240 nan 0.000 0.458 324 A N 2.278 125.105 122.820 0.012 0.000 2.569 324 A HA 0.899 5.219 4.320 -0.001 0.000 0.290 324 A C -0.772 176.671 177.584 -0.236 0.000 1.136 324 A CA -0.739 51.231 52.037 -0.113 0.000 0.710 324 A CB 1.847 20.883 19.000 0.060 0.000 1.303 324 A HN 0.958 nan 8.150 nan 0.000 0.413 325 S N -1.120 114.251 115.700 -0.549 0.000 2.546 325 S HA 0.455 4.924 4.470 -0.001 0.000 0.272 325 S C -0.173 174.229 174.600 -0.329 0.000 1.140 325 S CA 0.025 57.949 58.200 -0.460 0.000 0.920 325 S CB 0.997 63.718 63.200 -0.798 0.000 1.083 325 S HN 1.899 nan 8.310 nan 0.000 0.476 326 C N 1.998 121.227 119.300 -0.119 0.000 2.881 326 C HA 0.561 5.021 4.460 -0.001 0.000 0.290 326 C C 0.506 175.573 174.990 0.129 0.000 1.362 326 C CA -0.579 58.479 59.018 0.066 0.000 1.757 326 C CB -1.670 26.153 27.740 0.138 0.000 2.265 326 C HN 0.609 nan 8.230 nan 0.000 0.600 327 S N 1.368 117.099 115.700 0.052 0.000 2.439 327 S HA 0.180 4.650 4.470 -0.001 0.000 0.282 327 S C 0.933 175.572 174.600 0.065 0.000 1.170 327 S CA 0.050 58.320 58.200 0.117 0.000 1.054 327 S CB 0.303 63.630 63.200 0.212 0.000 0.956 327 S HN 0.748 nan 8.310 nan 0.000 0.490 328 H N 3.852 122.936 119.070 0.024 0.000 2.352 328 H HA -0.093 4.462 4.556 -0.001 0.000 0.299 328 H C 0.879 176.129 175.328 -0.130 0.000 1.097 328 H CA 1.825 57.828 56.048 -0.075 0.000 1.311 328 H CB -0.006 29.681 29.762 -0.125 0.000 1.377 328 H HN 0.641 nan 8.280 nan 0.000 0.504 332 E N 0.621 120.881 120.200 0.101 0.000 2.085 332 E HA -0.034 4.315 4.350 -0.001 0.000 0.194 332 E C -1.011 175.777 176.600 0.313 0.000 0.994 332 E CA 1.892 58.427 56.400 0.226 0.000 0.801 332 E CB -0.903 28.988 29.700 0.318 0.000 0.743 332 E HN 0.547 nan 8.360 nan 0.000 0.453 333 P HA -0.147 nan 4.420 nan 0.000 0.216 333 P C 1.154 178.581 177.300 0.213 0.000 1.153 333 P CA 1.154 64.384 63.100 0.218 0.000 0.848 333 P CB 0.000 31.787 31.700 0.145 0.000 0.787 334 L N -2.652 118.687 121.223 0.193 0.000 2.093 334 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 334 L C 2.375 179.356 176.870 0.184 0.000 1.085 334 L CA 1.152 56.141 54.840 0.248 0.000 0.755 334 L CB -0.795 41.418 42.059 0.258 0.000 0.904 334 L HN -0.060 nan 8.230 nan 0.000 0.435 335 F N 0.027 119.924 119.950 -0.088 0.000 2.075 335 F HA -0.274 4.253 4.527 -0.001 0.000 0.297 335 F C 2.297 177.913 175.800 -0.306 0.000 1.113 335 F CA 1.600 59.410 58.000 -0.317 0.000 1.218 335 F CB -0.451 38.272 39.000 -0.463 0.000 0.984 335 F HN -0.051 nan 8.300 nan 0.000 0.472 336 Y N 0.363 120.649 120.300 -0.024 0.000 2.373 336 Y HA 0.170 4.720 4.550 -0.001 0.000 0.293 336 Y C 1.858 177.695 175.900 -0.106 0.000 1.129 336 Y CA 0.207 58.250 58.100 -0.096 0.000 1.226 336 Y CB -1.319 37.185 38.460 0.072 0.000 1.000 336 Y HN 0.102 nan 8.280 nan 0.000 0.549 340 A N 0.421 123.103 122.820 -0.230 0.000 1.902 340 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 340 A C 1.865 179.387 177.584 -0.103 0.000 1.181 340 A CA 2.337 54.291 52.037 -0.139 0.000 0.623 340 A CB -0.365 18.608 19.000 -0.046 0.000 0.818 340 A HN 0.651 nan 8.150 nan 0.000 0.443 341 E N -0.421 119.733 120.200 -0.076 0.000 2.077 341 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 341 E C 2.345 178.902 176.600 -0.070 0.000 0.989 341 E CA 0.937 57.316 56.400 -0.034 0.000 0.800 341 E CB -0.266 29.451 29.700 0.028 0.000 0.746 341 E HN 0.619 nan 8.360 nan 0.000 0.452 342 A N 1.352 124.097 122.820 -0.126 0.000 1.902 342 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 342 A C 2.363 179.867 177.584 -0.133 0.000 1.181 342 A CA 1.804 53.762 52.037 -0.133 0.000 0.623 342 A CB -0.625 18.270 19.000 -0.176 0.000 0.818 342 A HN 0.314 nan 8.150 nan 0.000 0.443 343 A N -0.726 121.999 122.820 -0.159 0.000 1.898 343 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 343 A C 2.126 179.668 177.584 -0.070 0.000 1.181 343 A CA 1.626 53.583 52.037 -0.135 0.000 0.620 343 A CB -0.582 18.313 19.000 -0.174 0.000 0.819 343 A HN 0.656 nan 8.150 nan 0.000 0.442 344 Q N -0.440 119.330 119.800 -0.050 0.000 2.084 344 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 344 Q C 1.401 177.408 176.000 0.012 0.000 0.978 344 Q CA 1.482 57.289 55.803 0.007 0.000 0.844 344 Q CB -0.245 28.499 28.738 0.010 0.000 0.898 344 Q HN 0.565 nan 8.270 nan 0.000 0.426 345 D N 0.290 120.655 120.400 -0.058 0.000 2.219 345 D HA -0.077 4.562 4.640 -0.001 0.000 0.205 345 D C 1.406 177.512 176.300 -0.324 0.000 0.970 345 D CA 1.144 55.064 54.000 -0.133 0.000 0.851 345 D CB -0.042 40.701 40.800 -0.096 0.000 0.943 345 D HN 0.260 nan 8.370 nan 0.000 0.488 346 A N -0.423 122.263 122.820 -0.224 0.000 2.208 346 A HA -0.012 4.308 4.320 -0.001 0.000 0.209 346 A C 0.016 177.500 177.584 -0.168 0.000 1.161 346 A CA 0.266 52.166 52.037 -0.229 0.000 0.782 346 A CB -0.761 18.167 19.000 -0.119 0.000 0.816 346 A HN 0.451 nan 8.150 nan 0.000 0.477 347 H N -1.115 117.941 119.070 -0.023 0.000 2.826 347 H HA -0.119 4.437 4.556 -0.001 0.000 0.306 347 H C -0.452 174.865 175.328 -0.018 0.000 1.235 347 H CA 0.231 56.269 56.048 -0.017 0.000 1.150 347 H CB -0.961 28.795 29.762 -0.010 0.000 1.409 347 H HN 0.347 nan 8.280 nan 0.000 0.420 348 R N 0.944 121.482 120.500 0.064 0.000 2.561 348 R HA 0.358 4.698 4.340 -0.001 0.000 0.297 348 R C -0.552 175.751 176.300 0.005 0.000 0.969 348 R CA -1.279 54.836 56.100 0.025 0.000 0.879 348 R CB 1.850 32.145 30.300 -0.007 0.000 1.178 348 R HN 0.090 nan 8.270 nan 0.000 0.445 349 L N 4.246 125.478 121.223 0.015 0.000 2.281 349 L HA 0.392 4.732 4.340 -0.001 0.000 0.285 349 L C -0.875 176.004 176.870 0.016 0.000 1.074 349 L CA 0.083 54.931 54.840 0.013 0.000 0.817 349 L CB 0.489 42.562 42.059 0.023 0.000 1.168 349 L HN 0.457 nan 8.230 nan 0.000 0.434 350 L N 5.826 127.054 121.223 0.008 0.000 2.313 350 L HA 0.554 4.894 4.340 -0.001 0.000 0.283 350 L C 0.056 177.002 176.870 0.127 0.000 1.013 350 L CA -0.708 54.160 54.840 0.047 0.000 0.816 350 L CB 1.548 43.571 42.059 -0.060 0.000 1.236 350 L HN 0.655 nan 8.230 nan 0.000 0.419 351 R N 2.313 122.908 120.500 0.159 0.000 2.349 351 R HA 0.448 4.787 4.340 -0.001 0.000 0.299 351 R C -1.016 175.418 176.300 0.224 0.000 1.027 351 R CA -0.586 55.605 56.100 0.153 0.000 0.958 351 R CB 1.471 31.838 30.300 0.111 0.000 1.047 351 R HN 0.421 nan 8.270 nan 0.000 0.468 352 V N 6.388 126.408 119.914 0.177 0.000 2.405 352 V HA 0.013 4.133 4.120 -0.001 0.000 0.264 352 V C 1.178 177.263 176.094 -0.015 0.000 1.048 352 V CA -0.136 62.205 62.300 0.067 0.000 0.966 352 V CB 1.120 32.963 31.823 0.033 0.000 1.015 352 V HN 0.764 nan 8.190 nan 0.000 0.477 353 V N 3.728 123.603 119.914 -0.065 0.000 2.379 353 V HA 0.090 4.210 4.120 -0.001 0.000 0.243 353 V C 0.757 176.865 176.094 0.023 0.000 1.035 353 V CA 1.212 63.541 62.300 0.049 0.000 1.035 353 V CB -0.070 31.854 31.823 0.167 0.000 0.673 353 V HN 0.955 nan 8.190 nan 0.000 0.457 354 E N -0.847 119.294 120.200 -0.099 0.000 2.378 354 E HA 0.378 4.728 4.350 -0.001 0.000 0.283 354 E C -1.468 175.026 176.600 -0.177 0.000 0.979 354 E CA -0.625 55.703 56.400 -0.121 0.000 0.795 354 E CB 1.577 31.180 29.700 -0.162 0.000 1.221 354 E HN 0.223 nan 8.360 nan 0.000 0.428 355 K N 3.591 123.925 120.400 -0.110 0.000 2.367 355 K HA 0.560 4.879 4.320 -0.001 0.000 0.263 355 K C -0.429 176.186 176.600 0.024 0.000 1.000 355 K CA -0.570 55.710 56.287 -0.011 0.000 0.891 355 K CB 1.751 34.220 32.500 -0.052 0.000 1.117 355 K HN 0.357 nan 8.250 nan 0.000 0.443 356 R N 0.444 121.004 120.500 0.099 0.000 3.076 356 R HA 0.687 5.027 4.340 -0.001 0.000 0.239 356 R C 0.116 176.490 176.300 0.124 0.000 1.392 356 R CA -0.957 55.196 56.100 0.089 0.000 1.044 356 R CB 1.562 31.917 30.300 0.090 0.000 1.389 356 R HN 0.688 nan 8.270 nan 0.000 0.498 357 G N -0.434 108.402 108.800 0.060 0.000 2.818 357 G HA2 0.102 4.061 3.960 -0.001 0.000 0.109 357 G HA3 0.102 4.061 3.960 -0.001 0.000 0.109 357 G C -1.373 173.481 174.900 -0.077 0.000 1.206 357 G CA -0.629 44.484 45.100 0.022 0.000 1.243 357 G HN 0.348 nan 8.290 nan 0.000 0.609 358 Q N 1.866 121.610 119.800 -0.093 0.000 2.288 358 Q HA 0.403 4.742 4.340 -0.001 0.000 0.254 358 Q C -1.987 173.962 176.000 -0.084 0.000 0.932 358 Q CA -1.358 54.346 55.803 -0.164 0.000 0.902 358 Q CB 1.550 30.191 28.738 -0.162 0.000 1.203 358 Q HN 0.347 nan 8.270 nan 0.000 0.415 359 P HA -0.036 nan 4.420 nan 0.000 0.275 359 P C 0.200 177.536 177.300 0.059 0.000 1.266 359 P CA -0.308 62.807 63.100 0.025 0.000 0.793 359 P CB 0.422 32.136 31.700 0.023 0.000 1.074 360 F N 0.913 120.877 119.950 0.024 0.000 2.192 360 F HA -0.196 4.331 4.527 -0.000 0.000 0.301 360 F C 1.240 177.048 175.800 0.014 0.000 1.079 360 F CA 1.860 59.867 58.000 0.012 0.000 1.303 360 F CB -1.574 37.423 39.000 -0.005 0.000 1.024 360 F HN 0.169 nan 8.300 nan 0.000 0.494 361 D N -1.075 118.640 120.400 -1.142 0.000 2.349 361 D HA -0.102 4.537 4.640 -0.001 0.000 0.224 361 D C -0.106 175.836 176.300 -0.597 0.000 1.029 361 D CA 0.492 53.920 54.000 -0.953 0.000 0.879 361 D CB -1.213 39.020 40.800 -0.946 0.000 0.906 361 D HN 0.510 nan 8.370 nan 0.000 0.528 362 H N 0.826 119.618 119.070 -0.464 0.000 2.386 362 H HA 0.306 4.861 4.556 -0.001 0.000 0.232 362 H C -2.285 172.881 175.328 -0.270 0.000 1.416 362 H CA -1.743 53.889 56.048 -0.693 0.000 1.285 362 H CB 0.691 30.077 29.762 -0.627 0.000 1.625 362 H HN 0.071 nan 8.280 nan 0.000 0.521 363 P HA -0.065 nan 4.420 nan 0.000 0.265 363 P C -0.110 177.293 177.300 0.172 0.000 1.187 363 P CA 0.241 63.400 63.100 0.097 0.000 0.766 363 P CB 1.582 33.324 31.700 0.070 0.000 0.820 364 V N 4.722 124.692 119.914 0.092 0.000 2.513 364 V HA 0.345 4.464 4.120 -0.001 0.000 0.299 364 V C 0.497 176.609 176.094 0.031 0.000 1.035 364 V CA -0.764 61.582 62.300 0.077 0.000 0.889 364 V CB 1.634 33.469 31.823 0.020 0.000 0.988 364 V HN 0.364 nan 8.190 nan 0.000 0.440 365 L N 4.448 125.687 121.223 0.026 0.000 2.296 365 L HA 0.371 4.710 4.340 -0.001 0.000 0.286 365 L C 0.909 177.788 176.870 0.014 0.000 1.023 365 L CA -0.534 54.311 54.840 0.008 0.000 0.812 365 L CB 1.646 43.696 42.059 -0.015 0.000 1.223 365 L HN 0.560 nan 8.230 nan 0.000 0.421 366 L N 3.473 124.696 121.223 0.001 0.000 2.083 366 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 366 L C 1.687 178.566 176.870 0.015 0.000 1.083 366 L CA 1.960 56.801 54.840 0.002 0.000 0.752 366 L CB -0.367 41.687 42.059 -0.009 0.000 0.899 366 L HN 0.664 nan 8.230 nan 0.000 0.433 367 N N -1.945 116.759 118.700 0.007 0.000 2.494 367 N HA -0.060 4.679 4.740 -0.001 0.000 0.182 367 N C 0.046 175.562 175.510 0.009 0.000 1.076 367 N CA 0.622 53.678 53.050 0.010 0.000 0.908 367 N CB -0.190 38.285 38.487 -0.019 0.000 0.967 367 N HN 0.475 nan 8.380 nan 0.000 0.449 368 H N -0.301 118.674 119.070 -0.158 0.000 2.423 368 H HA 0.272 4.828 4.556 -0.001 0.000 0.237 368 H C -2.021 173.187 175.328 -0.200 0.000 1.391 368 H CA -1.988 53.834 56.048 -0.377 0.000 1.453 368 H CB 1.016 30.428 29.762 -0.583 0.000 1.484 368 H HN -0.089 nan 8.280 nan 0.000 0.505 369 P HA -0.244 nan 4.420 nan 0.000 0.218 369 P C 0.961 178.280 177.300 0.032 0.000 1.154 369 P CA 1.372 64.531 63.100 0.099 0.000 0.872 369 P CB 0.380 32.183 31.700 0.172 0.000 0.790 370 E N -1.402 118.643 120.200 -0.260 0.000 2.396 370 E HA -0.138 4.211 4.350 -0.001 0.000 0.200 370 E C 1.754 178.271 176.600 -0.139 0.000 1.023 370 E CA 1.592 57.674 56.400 -0.530 0.000 0.857 370 E CB -1.131 28.355 29.700 -0.356 0.000 0.775 370 E HN 0.463 nan 8.360 nan 0.000 0.525 371 T N -2.509 112.082 114.554 0.060 0.000 3.055 371 T HA -0.100 4.250 4.350 -0.001 0.000 0.265 371 T C 0.620 175.498 174.700 0.296 0.000 1.111 371 T CA 0.453 62.638 62.100 0.141 0.000 1.118 371 T CB -0.162 68.750 68.868 0.074 0.000 0.909 371 T HN 0.096 nan 8.240 nan 0.000 0.501 372 H N 0.932 120.094 119.070 0.153 0.000 2.597 372 H HA 0.429 4.984 4.556 -0.001 0.000 0.303 372 H C -0.069 175.395 175.328 0.228 0.000 1.057 372 H CA -1.923 54.198 56.048 0.122 0.000 1.261 372 H CB 0.466 30.280 29.762 0.088 0.000 1.397 372 H HN 0.407 nan 8.280 nan 0.000 0.461 373 Y N 3.312 123.525 120.300 -0.145 0.000 2.435 373 Y HA 0.288 4.838 4.550 -0.000 0.000 0.270 373 Y C -1.006 174.720 175.900 -0.290 0.000 1.093 373 Y CA -0.714 57.289 58.100 -0.161 0.000 1.226 373 Y CB 0.261 38.724 38.460 0.005 0.000 1.289 373 Y HN 0.392 nan 8.280 nan 0.000 0.529 374 L N 2.750 123.397 121.223 -0.961 0.000 2.282 374 L HA 0.632 4.972 4.340 -0.001 0.000 0.288 374 L C -1.305 175.301 176.870 -0.440 0.000 1.033 374 L CA -0.893 53.581 54.840 -0.611 0.000 0.807 374 L CB 1.228 42.908 42.059 -0.631 0.000 1.209 374 L HN 0.073 nan 8.230 nan 0.000 0.423 375 K N 5.160 125.282 120.400 -0.465 0.000 2.324 375 K HA 0.610 4.930 4.320 -0.001 0.000 0.253 375 K C -1.631 174.763 176.600 -0.344 0.000 0.932 375 K CA -0.112 55.893 56.287 -0.469 0.000 0.799 375 K CB 1.810 33.714 32.500 -0.995 0.000 1.154 375 K HN 0.435 nan 8.250 nan 0.000 0.425 376 F N 1.650 121.464 119.950 -0.226 0.000 2.585 376 F HA 0.700 5.227 4.527 -0.001 0.000 0.319 376 F C -1.441 174.371 175.800 0.019 0.000 1.165 376 F CA -0.409 57.533 58.000 -0.097 0.000 0.949 376 F CB 1.356 40.320 39.000 -0.061 0.000 1.218 376 F HN 0.584 nan 8.300 nan 0.000 0.453 377 A N 4.712 127.288 122.820 -0.407 0.000 2.435 377 A HA 0.871 5.191 4.320 -0.001 0.000 0.304 377 A C -1.986 175.218 177.584 -0.635 0.000 1.064 377 A CA -0.752 51.081 52.037 -0.338 0.000 0.727 377 A CB 1.831 20.835 19.000 0.007 0.000 1.284 377 A HN 0.583 nan 8.150 nan 0.000 0.415 378 V N 1.464 120.994 119.914 -0.639 0.000 2.540 378 V HA 0.709 4.828 4.120 -0.001 0.000 0.302 378 V C -1.086 174.643 176.094 -0.609 0.000 1.035 378 V CA -0.268 61.779 62.300 -0.423 0.000 0.873 378 V CB 1.022 32.839 31.823 -0.009 0.000 0.992 378 V HN 0.740 nan 8.190 nan 0.000 0.428 379 F N 1.790 121.714 119.950 -0.044 0.000 2.620 379 F HA 0.693 5.220 4.527 -0.001 0.000 0.320 379 F C -0.028 175.756 175.800 -0.026 0.000 1.069 379 F CA -0.749 57.242 58.000 -0.015 0.000 0.953 379 F CB 2.017 40.997 39.000 -0.033 0.000 1.322 379 F HN 0.405 nan 8.300 nan 0.000 0.479 380 Q N 1.064 120.989 119.800 0.208 0.000 2.356 380 Q HA 0.630 4.970 4.340 -0.001 0.000 0.270 380 Q C -1.817 174.246 176.000 0.104 0.000 1.058 380 Q CA -0.814 55.061 55.803 0.120 0.000 0.802 380 Q CB 2.412 31.219 28.738 0.116 0.000 1.303 380 Q HN 0.581 nan 8.270 nan 0.000 0.444 381 V N 5.376 125.332 119.914 0.070 0.000 2.508 381 V HA 0.191 4.311 4.120 -0.001 0.000 0.281 381 V C 0.416 176.542 176.094 0.053 0.000 1.041 381 V CA 0.024 62.355 62.300 0.050 0.000 1.016 381 V CB 0.434 32.279 31.823 0.037 0.000 0.984 381 V HN 0.737 nan 8.190 nan 0.000 0.478 382 L N 0.000 121.251 121.223 0.047 0.000 2.949 382 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 382 L CA 0.000 54.867 54.840 0.044 0.000 0.813 382 L CB 0.000 42.086 42.059 0.044 0.000 0.961 382 L HN 0.000 nan 8.230 nan 0.000 0.502