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 1lrw_1_C DATA FIRST_RESID 1 DATA SEQUENCE NDQLVELAKD PANWVMTGRD YNAQNYSEMT DINKENVKQL RPAWSFSTGV DATA SEQUENCE LHGHEGTPLV VGDRMFIHTP FPNTTFALDL NEPGKILWQN KPKQNPTART DATA SEQUENCE VACCDVVNRG LAYWPGDDQV KPLIFRTQLD GHIVAMDAET GETRWIMENS DATA SEQUENCE DIKVGSTLTI APYVIKDLVL VGSSGAELGV RGYVTAYDVK SGEMRWRAFA DATA SEQUENCE TGPDEELLLA EDFNAPNPHY GQKNLGLETW EGDAWKIGGG TNWGWYAYDP DATA SEQUENCE EVDLFYYGSG NPAPWNETMR PGDNKWTMAI WGREATTGEA KFAYQKTPHD DATA SEQUENCE EWDYAGVNVM MLSEQEDKQG QMRKLLTHPD RNGIVYTLDR TNGDLISADK DATA SEQUENCE MDDTVNWVKE VQLDTGLPVR DPEFGTRMDH KARDIcPSAM GYHNQGHDSY DATA SEQUENCE DPERKVFMLG INHIcMDWEP FMLPYRAGQF FVGATLTMYP GPKGDRGNAS DATA SEQUENCE GLGQIKAYDA ISGEMKWEKM ERFSVWGGTM ATAGGLTFYA TLDGFIKARD DATA SEQUENCE SDTGDLLWKF KLPSGVIGHP MTYKHDGRQY VAIMYGVGGW PGVGLVFDLA DATA SEQUENCE DPTAGLGSVG AFKRLQEFTQ MGGGVMVFSL DGESPYSDPN VGEYAPGEPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.688 175.510 0.297 0.000 1.280 1 N CA 0.000 53.213 53.050 0.272 0.000 0.885 1 N CB 0.000 38.652 38.487 0.275 0.000 1.341 2 D N 0.736 121.257 120.400 0.202 0.000 2.091 2 D HA -0.141 4.496 4.640 -0.004 0.000 0.199 2 D C 1.458 177.843 176.300 0.142 0.000 0.980 2 D CA 1.251 55.355 54.000 0.173 0.000 0.831 2 D CB 0.168 41.043 40.800 0.125 0.000 0.987 2 D HN 0.694 nan 8.370 nan 0.000 0.460 3 Q N 0.530 120.386 119.800 0.093 0.000 2.291 3 Q HA -0.125 4.213 4.340 -0.004 0.000 0.206 3 Q C 2.166 178.214 176.000 0.080 0.000 0.976 3 Q CA 0.573 56.413 55.803 0.062 0.000 0.875 3 Q CB -0.577 28.165 28.738 0.008 0.000 0.927 3 Q HN 0.230 nan 8.270 nan 0.000 0.450 4 L N 1.733 123.024 121.223 0.113 0.000 2.072 4 L HA -0.096 4.242 4.340 -0.004 0.000 0.205 4 L C 2.475 179.398 176.870 0.090 0.000 1.079 4 L CA 1.414 56.316 54.840 0.103 0.000 0.752 4 L CB -0.743 41.395 42.059 0.132 0.000 0.906 4 L HN 0.254 nan 8.230 nan 0.000 0.436 5 V N -3.669 116.361 119.914 0.193 0.000 2.759 5 V HA -0.105 4.012 4.120 -0.004 0.000 0.256 5 V C 2.233 178.397 176.094 0.117 0.000 1.080 5 V CA 1.180 63.596 62.300 0.194 0.000 1.101 5 V CB -0.523 31.469 31.823 0.282 0.000 0.698 5 V HN 0.372 nan 8.190 nan 0.000 0.477 6 E N 1.047 121.308 120.200 0.102 0.000 2.014 6 E HA -0.012 4.335 4.350 -0.004 0.000 0.190 6 E C 2.263 178.901 176.600 0.063 0.000 0.980 6 E CA 1.613 58.059 56.400 0.078 0.000 0.807 6 E CB -0.477 29.265 29.700 0.070 0.000 0.770 6 E HN 0.610 nan 8.360 nan 0.000 0.451 7 L N 0.986 122.245 121.223 0.060 0.000 2.137 7 L HA -0.232 4.106 4.340 -0.004 0.000 0.213 7 L C 2.500 179.394 176.870 0.041 0.000 1.085 7 L CA 1.248 56.120 54.840 0.054 0.000 0.760 7 L CB -0.607 41.489 42.059 0.062 0.000 0.893 7 L HN 0.083 nan 8.230 nan 0.000 0.434 8 A N -0.144 122.689 122.820 0.023 0.000 2.019 8 A HA -0.204 4.113 4.320 -0.004 0.000 0.219 8 A C 2.269 179.870 177.584 0.028 0.000 1.164 8 A CA 1.490 53.525 52.037 -0.003 0.000 0.644 8 A CB -0.327 18.657 19.000 -0.028 0.000 0.805 8 A HN 0.371 nan 8.150 nan 0.000 0.449 9 K N -0.273 120.157 120.400 0.049 0.000 2.362 9 K HA -0.069 4.248 4.320 -0.004 0.000 0.200 9 K C 0.039 176.674 176.600 0.059 0.000 1.046 9 K CA 0.643 56.965 56.287 0.058 0.000 0.952 9 K CB 0.040 32.576 32.500 0.061 0.000 0.753 9 K HN 0.397 nan 8.250 nan 0.000 0.466 10 D N 1.018 121.454 120.400 0.060 0.000 2.274 10 D HA 0.055 4.693 4.640 -0.004 0.000 0.239 10 D C -1.810 174.543 176.300 0.088 0.000 1.104 10 D CA -2.328 51.713 54.000 0.069 0.000 0.840 10 D CB 1.538 42.380 40.800 0.069 0.000 1.100 10 D HN -0.076 nan 8.370 nan 0.000 0.477 11 P HA -0.044 nan 4.420 nan 0.000 0.236 11 P C 0.605 178.009 177.300 0.173 0.000 1.172 11 P CA 0.291 63.463 63.100 0.120 0.000 0.759 11 P CB 0.254 32.006 31.700 0.087 0.000 0.843 12 A N -0.631 122.289 122.820 0.167 0.000 2.195 12 A HA 0.092 4.410 4.320 -0.004 0.000 0.210 12 A C 0.800 178.539 177.584 0.259 0.000 1.165 12 A CA 0.108 52.279 52.037 0.224 0.000 0.806 12 A CB -0.542 18.558 19.000 0.167 0.000 0.847 12 A HN 0.293 nan 8.150 nan 0.000 0.482 13 N N -1.562 117.262 118.700 0.206 0.000 2.292 13 N HA 0.421 5.159 4.740 -0.004 0.000 0.303 13 N C -1.284 174.369 175.510 0.239 0.000 1.140 13 N CA -0.567 52.593 53.050 0.184 0.000 0.788 13 N CB 1.417 39.961 38.487 0.095 0.000 1.361 13 N HN 0.403 nan 8.380 nan 0.000 0.489 14 W N 3.108 124.431 121.300 0.039 0.000 2.387 14 W HA 0.213 4.871 4.660 -0.004 0.000 0.285 14 W C -0.010 176.519 176.519 0.018 0.000 1.011 14 W CA -0.698 56.674 57.345 0.045 0.000 1.576 14 W CB 0.565 30.053 29.460 0.047 0.000 1.540 14 W HN 0.459 nan 8.180 nan 0.000 0.383 15 V N 2.638 122.578 119.914 0.044 0.000 3.217 15 V HA 0.094 4.212 4.120 -0.004 0.000 0.264 15 V C 0.588 176.726 176.094 0.073 0.000 1.135 15 V CA 1.358 63.681 62.300 0.038 0.000 1.142 15 V CB -0.665 31.162 31.823 0.007 0.000 0.754 15 V HN 0.406 nan 8.190 nan 0.000 0.484 16 M N -1.726 117.888 119.600 0.023 0.000 2.755 16 M HA 0.500 4.978 4.480 -0.004 0.000 0.273 16 M C 1.080 177.544 176.300 0.274 0.000 1.278 16 M CA -0.059 55.302 55.300 0.102 0.000 0.819 16 M CB 1.030 33.578 32.600 -0.086 0.000 1.694 16 M HN 0.032 nan 8.290 nan 0.000 0.460 17 T N -1.273 113.538 114.554 0.429 0.000 2.594 17 T HA -0.173 4.175 4.350 -0.004 0.000 0.266 17 T C 1.389 176.321 174.700 0.387 0.000 1.070 17 T CA 2.184 64.608 62.100 0.539 0.000 1.166 17 T CB -1.379 67.903 68.868 0.692 0.000 0.862 17 T HN 0.992 nan 8.240 nan 0.000 0.436 18 G N -0.037 108.856 108.800 0.154 0.000 3.448 18 G HA2 0.480 4.437 3.960 -0.004 0.000 0.261 18 G HA3 0.480 4.437 3.960 -0.004 0.000 0.261 18 G C 0.699 175.387 174.900 -0.353 0.000 1.173 18 G CA 0.350 45.391 45.100 -0.098 0.000 0.835 18 G HN 0.731 nan 8.290 nan 0.000 0.534 19 R N -0.686 119.379 120.500 -0.726 0.000 1.633 19 R HA -0.213 4.124 4.340 -0.004 0.000 0.095 19 R C -0.475 175.519 176.300 -0.511 0.000 0.926 19 R CA 2.189 57.548 56.100 -1.235 0.000 1.938 19 R CB -1.693 27.628 30.300 -1.633 0.000 0.482 19 R HN 0.537 nan 8.270 nan 0.000 0.704 20 D N -1.900 118.335 120.400 -0.274 0.000 2.559 20 D HA 0.192 4.829 4.640 -0.004 0.000 0.250 20 D C 0.303 176.633 176.300 0.051 0.000 1.135 20 D CA -0.586 53.328 54.000 -0.143 0.000 0.955 20 D CB -0.156 40.620 40.800 -0.041 0.000 1.442 20 D HN 0.048 nan 8.370 nan 0.000 0.471 21 Y N 0.127 120.561 120.300 0.224 0.000 2.538 21 Y HA -0.095 4.453 4.550 -0.003 0.000 0.287 21 Y C 1.646 177.750 175.900 0.339 0.000 1.157 21 Y CA 0.940 59.259 58.100 0.364 0.000 1.338 21 Y CB -0.575 38.128 38.460 0.404 0.000 0.970 21 Y HN 0.383 nan 8.280 nan 0.000 0.564 22 N N 0.022 118.944 118.700 0.369 0.000 2.446 22 N HA 0.086 4.824 4.740 -0.004 0.000 0.179 22 N C 0.844 176.529 175.510 0.291 0.000 1.054 22 N CA 0.884 54.108 53.050 0.290 0.000 0.905 22 N CB -0.145 38.471 38.487 0.215 0.000 0.973 22 N HN 0.136 nan 8.380 nan 0.000 0.448 23 A N 1.256 124.261 122.820 0.308 0.000 2.362 23 A HA -0.239 4.079 4.320 -0.004 0.000 0.290 23 A C 0.867 178.668 177.584 0.361 0.000 1.441 23 A CA 0.818 53.064 52.037 0.348 0.000 0.743 23 A CB -1.981 17.283 19.000 0.440 0.000 1.125 23 A HN 0.540 nan 8.150 nan 0.000 0.378 24 Q N -0.252 119.726 119.800 0.298 0.000 2.317 24 Q HA 0.182 4.519 4.340 -0.004 0.000 0.220 24 Q C 0.651 176.869 176.000 0.363 0.000 0.873 24 Q CA 0.155 56.172 55.803 0.356 0.000 0.936 24 Q CB 0.219 29.163 28.738 0.344 0.000 1.105 24 Q HN 0.899 nan 8.270 nan 0.000 0.520 25 N N 0.456 119.319 118.700 0.270 0.000 2.727 25 N HA -0.245 4.493 4.740 -0.004 0.000 0.249 25 N C -1.306 174.452 175.510 0.415 0.000 1.048 25 N CA 0.211 53.473 53.050 0.353 0.000 0.714 25 N CB -0.810 37.911 38.487 0.391 0.000 0.959 25 N HN 0.359 nan 8.380 nan 0.000 0.544 26 Y N 0.318 120.726 120.300 0.179 0.000 2.409 26 Y HA 0.490 5.038 4.550 -0.004 0.000 0.339 26 Y C -0.295 175.695 175.900 0.151 0.000 1.033 26 Y CA -0.643 57.553 58.100 0.159 0.000 1.094 26 Y CB 1.701 40.212 38.460 0.086 0.000 1.210 26 Y HN -0.020 nan 8.280 nan 0.000 0.456 27 S N 3.779 119.168 115.700 -0.519 0.000 2.473 27 S HA 0.209 4.677 4.470 -0.004 0.000 0.307 27 S C 0.356 174.601 174.600 -0.592 0.000 1.094 27 S CA -0.618 57.383 58.200 -0.332 0.000 1.070 27 S CB 1.386 64.537 63.200 -0.082 0.000 1.019 27 S HN 0.961 nan 8.310 nan 0.000 0.480 28 E N 3.731 123.811 120.200 -0.202 0.000 2.442 28 E HA 0.140 4.488 4.350 -0.004 0.000 0.195 28 E C 0.159 176.731 176.600 -0.047 0.000 1.030 28 E CA 0.245 56.605 56.400 -0.067 0.000 0.869 28 E CB 0.171 29.913 29.700 0.069 0.000 0.857 28 E HN 0.691 nan 8.360 nan 0.000 0.505 29 M N 0.210 119.779 119.600 -0.052 0.000 2.240 29 M HA 0.045 4.523 4.480 -0.004 0.000 0.333 29 M C 0.813 177.091 176.300 -0.037 0.000 1.110 29 M CA 0.562 55.845 55.300 -0.029 0.000 1.173 29 M CB 1.208 33.796 32.600 -0.019 0.000 1.458 29 M HN -0.018 nan 8.290 nan 0.000 0.458 30 T N -4.184 110.355 114.554 -0.025 0.000 3.058 30 T HA 0.127 4.475 4.350 -0.004 0.000 0.278 30 T C 0.657 175.340 174.700 -0.028 0.000 0.974 30 T CA -0.279 61.809 62.100 -0.020 0.000 0.893 30 T CB -0.035 68.827 68.868 -0.010 0.000 1.138 30 T HN 0.526 nan 8.240 nan 0.000 0.529 31 D N 2.460 122.835 120.400 -0.042 0.000 2.192 31 D HA -0.079 4.559 4.640 -0.004 0.000 0.189 31 D C 0.566 176.829 176.300 -0.061 0.000 1.007 31 D CA 1.276 55.241 54.000 -0.059 0.000 0.859 31 D CB -0.378 40.370 40.800 -0.087 0.000 0.936 31 D HN 0.516 nan 8.370 nan 0.000 0.447 32 I N 0.893 121.428 120.570 -0.058 0.000 2.342 32 I HA 0.238 4.406 4.170 -0.004 0.000 0.291 32 I C -0.031 176.082 176.117 -0.008 0.000 1.010 32 I CA -0.579 60.693 61.300 -0.046 0.000 1.308 32 I CB 0.911 38.886 38.000 -0.042 0.000 1.400 32 I HN 0.071 nan 8.210 nan 0.000 0.488 33 N N 3.771 122.456 118.700 -0.024 0.000 3.243 33 N HA 0.301 5.039 4.740 -0.004 0.000 0.280 33 N C -0.151 175.335 175.510 -0.039 0.000 1.545 33 N CA -1.072 51.966 53.050 -0.020 0.000 0.854 33 N CB 0.684 39.160 38.487 -0.018 0.000 1.612 33 N HN 0.203 nan 8.380 nan 0.000 0.577 34 K N -0.388 119.989 120.400 -0.039 0.000 2.366 34 K HA -0.203 4.115 4.320 -0.004 0.000 0.202 34 K C 0.425 177.001 176.600 -0.039 0.000 1.045 34 K CA 1.714 57.973 56.287 -0.047 0.000 0.934 34 K CB -0.185 32.291 32.500 -0.039 0.000 0.746 34 K HN 0.561 nan 8.250 nan 0.000 0.470 35 E N 0.575 120.754 120.200 -0.034 0.000 2.048 35 E HA -0.100 4.247 4.350 -0.004 0.000 0.193 35 E C 1.615 178.195 176.600 -0.034 0.000 0.956 35 E CA 1.008 57.391 56.400 -0.029 0.000 0.846 35 E CB -0.186 29.500 29.700 -0.024 0.000 0.827 35 E HN 0.389 nan 8.360 nan 0.000 0.466 36 N N 1.624 120.297 118.700 -0.045 0.000 2.453 36 N HA -0.136 4.602 4.740 -0.004 0.000 0.183 36 N C 1.744 177.196 175.510 -0.097 0.000 1.041 36 N CA 0.592 53.607 53.050 -0.059 0.000 0.900 36 N CB -0.550 37.899 38.487 -0.063 0.000 0.961 36 N HN 0.010 nan 8.380 nan 0.000 0.443 37 V N 0.748 120.594 119.914 -0.113 0.000 2.418 37 V HA -0.335 3.783 4.120 -0.004 0.000 0.258 37 V C 1.766 177.682 176.094 -0.297 0.000 1.088 37 V CA 1.934 64.111 62.300 -0.206 0.000 1.091 37 V CB -0.450 31.284 31.823 -0.149 0.000 0.669 37 V HN 0.402 nan 8.190 nan 0.000 0.461 38 K N -0.776 119.569 120.400 -0.093 0.000 2.439 38 K HA -0.067 4.251 4.320 -0.004 0.000 0.197 38 K C 1.522 178.151 176.600 0.049 0.000 1.041 38 K CA 0.953 57.272 56.287 0.053 0.000 0.970 38 K CB -0.066 32.497 32.500 0.105 0.000 0.773 38 K HN 0.659 nan 8.250 nan 0.000 0.479 39 Q N 0.668 120.435 119.800 -0.056 0.000 2.201 39 Q HA 0.115 4.453 4.340 -0.004 0.000 0.217 39 Q C -0.682 175.279 176.000 -0.064 0.000 0.860 39 Q CA -0.323 55.471 55.803 -0.015 0.000 0.984 39 Q CB 0.340 29.064 28.738 -0.024 0.000 1.095 39 Q HN 0.031 nan 8.270 nan 0.000 0.477 40 L N 1.983 123.073 121.223 -0.222 0.000 2.313 40 L HA 0.223 4.561 4.340 -0.004 0.000 0.282 40 L C -0.437 176.517 176.870 0.139 0.000 1.092 40 L CA 0.478 55.155 54.840 -0.272 0.000 0.831 40 L CB 0.252 41.731 42.059 -0.967 0.000 1.159 40 L HN 0.030 nan 8.230 nan 0.000 0.442 41 R N 4.287 124.882 120.500 0.158 0.000 2.836 41 R HA 0.542 4.880 4.340 -0.004 0.000 0.269 41 R C -2.670 173.575 176.300 -0.092 0.000 1.010 41 R CA -2.330 53.847 56.100 0.128 0.000 0.930 41 R CB 1.143 31.476 30.300 0.055 0.000 1.218 41 R HN 0.282 nan 8.270 nan 0.000 0.473 42 P HA 0.121 nan 4.420 nan 0.000 0.271 42 P C -0.209 176.902 177.300 -0.316 0.000 1.226 42 P CA 0.295 62.913 63.100 -0.803 0.000 0.765 42 P CB 0.834 32.002 31.700 -0.887 0.000 0.835 43 A N 4.730 127.424 122.820 -0.211 0.000 1.956 43 A HA 0.206 4.524 4.320 -0.004 0.000 0.212 43 A C 0.136 177.886 177.584 0.277 0.000 1.188 43 A CA 0.788 52.894 52.037 0.115 0.000 0.675 43 A CB -0.172 19.040 19.000 0.354 0.000 0.845 43 A HN 0.701 nan 8.150 nan 0.000 0.455 44 W N -2.301 118.961 121.300 -0.063 0.000 2.986 44 W HA 0.544 5.201 4.660 -0.004 0.000 0.345 44 W C -1.187 175.307 176.519 -0.042 0.000 1.191 44 W CA -0.206 57.126 57.345 -0.020 0.000 1.170 44 W CB 0.032 29.526 29.460 0.058 0.000 1.438 44 W HN 0.507 nan 8.180 nan 0.000 0.567 45 S N 0.466 116.303 115.700 0.229 0.000 2.607 45 S HA 0.868 5.335 4.470 -0.004 0.000 0.273 45 S C -1.896 172.908 174.600 0.340 0.000 1.148 45 S CA -0.671 57.584 58.200 0.092 0.000 0.833 45 S CB 3.132 66.359 63.200 0.045 0.000 1.130 45 S HN 0.919 nan 8.310 nan 0.000 0.470 46 F N 1.018 120.999 119.950 0.053 0.000 2.574 46 F HA 0.718 5.243 4.527 -0.004 0.000 0.313 46 F C -0.620 175.130 175.800 -0.082 0.000 1.130 46 F CA -0.342 57.669 58.000 0.017 0.000 0.936 46 F CB 2.204 41.235 39.000 0.051 0.000 1.219 46 F HN 0.768 nan 8.300 nan 0.000 0.445 47 S N 2.693 117.827 115.700 -0.943 0.000 2.457 47 S HA 0.299 4.766 4.470 -0.004 0.000 0.289 47 S C 1.003 174.892 174.600 -1.185 0.000 1.163 47 S CA 0.129 57.864 58.200 -0.774 0.000 1.078 47 S CB 0.950 63.897 63.200 -0.423 0.000 0.987 47 S HN 0.863 nan 8.310 nan 0.000 0.482 48 T N 1.946 116.108 114.554 -0.653 0.000 3.035 48 T HA 0.173 4.521 4.350 -0.004 0.000 0.268 48 T C 1.562 176.182 174.700 -0.135 0.000 1.109 48 T CA 0.833 62.747 62.100 -0.311 0.000 1.119 48 T CB -0.626 68.340 68.868 0.163 0.000 0.900 48 T HN 1.538 nan 8.240 nan 0.000 0.503 49 G N 0.177 108.865 108.800 -0.186 0.000 2.162 49 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.260 49 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.260 49 G C 0.100 175.003 174.900 0.006 0.000 0.976 49 G CA 0.247 45.299 45.100 -0.079 0.000 0.655 49 G HN 1.004 nan 8.290 nan 0.000 0.533 50 V N -0.296 119.648 119.914 0.050 0.000 3.102 50 V HA 0.881 4.999 4.120 -0.004 0.000 0.312 50 V C 0.242 176.412 176.094 0.126 0.000 1.135 50 V CA -0.880 61.466 62.300 0.076 0.000 1.022 50 V CB 2.061 33.939 31.823 0.091 0.000 1.056 50 V HN 0.294 nan 8.190 nan 0.000 0.436 51 L N 2.505 123.788 121.223 0.100 0.000 2.464 51 L HA 0.777 5.114 4.340 -0.004 0.000 0.264 51 L C -0.193 176.854 176.870 0.295 0.000 1.062 51 L CA -0.933 54.008 54.840 0.169 0.000 0.935 51 L CB 1.211 43.354 42.059 0.141 0.000 1.603 51 L HN 0.888 nan 8.230 nan 0.000 0.528 52 H N -1.604 117.510 119.070 0.073 0.000 3.880 52 H HA -0.131 4.423 4.556 -0.004 0.000 0.207 52 H C 0.048 175.487 175.328 0.185 0.000 0.855 52 H CA -0.031 56.050 56.048 0.056 0.000 1.269 52 H CB -0.533 29.250 29.762 0.035 0.000 1.534 52 H HN 0.864 nan 8.280 nan 0.000 0.314 53 G N 0.789 109.738 108.800 0.248 0.000 2.224 53 G HA2 0.127 4.085 3.960 -0.004 0.000 0.239 53 G HA3 0.127 4.085 3.960 -0.004 0.000 0.239 53 G C -0.507 174.573 174.900 0.300 0.000 1.240 53 G CA 0.142 45.390 45.100 0.246 0.000 0.896 53 G HN 0.481 nan 8.290 nan 0.000 0.496 54 H N 1.646 120.793 119.070 0.129 0.000 2.643 54 H HA 0.271 4.824 4.556 -0.003 0.000 0.259 54 H C 0.533 175.973 175.328 0.187 0.000 1.298 54 H CA -0.376 55.735 56.048 0.106 0.000 1.301 54 H CB 0.477 30.241 29.762 0.002 0.000 1.422 54 H HN 0.626 nan 8.280 nan 0.000 0.521 55 E N 0.955 121.353 120.200 0.330 0.000 2.330 55 E HA 0.536 4.883 4.350 -0.004 0.000 0.256 55 E C 0.705 177.641 176.600 0.560 0.000 1.146 55 E CA -0.303 56.366 56.400 0.447 0.000 0.945 55 E CB 1.082 31.066 29.700 0.473 0.000 1.182 55 E HN 0.671 nan 8.360 nan 0.000 0.480 56 G N -0.281 108.910 108.800 0.653 0.000 2.693 56 G HA2 -0.199 3.759 3.960 -0.004 0.000 0.226 56 G HA3 -0.199 3.759 3.960 -0.004 0.000 0.226 56 G C -0.434 174.656 174.900 0.315 0.000 1.354 56 G CA -0.153 45.346 45.100 0.665 0.000 0.873 56 G HN 0.616 nan 8.290 nan 0.000 0.562 57 T N 0.754 115.430 114.554 0.202 0.000 2.894 57 T HA 0.704 5.052 4.350 -0.004 0.000 0.309 57 T C -2.900 171.845 174.700 0.076 0.000 1.208 57 T CA -0.352 61.672 62.100 -0.126 0.000 1.016 57 T CB 2.005 70.425 68.868 -0.748 0.000 1.192 57 T HN 0.545 nan 8.240 nan 0.000 0.491 58 P HA 0.437 nan 4.420 nan 0.000 0.274 58 P C -0.927 176.348 177.300 -0.041 0.000 1.231 58 P CA -0.454 62.654 63.100 0.013 0.000 0.790 58 P CB 0.465 32.108 31.700 -0.095 0.000 0.951 59 L N 1.770 123.070 121.223 0.128 0.000 2.307 59 L HA 0.499 4.837 4.340 -0.004 0.000 0.284 59 L C -0.464 176.508 176.870 0.169 0.000 1.023 59 L CA -0.971 53.999 54.840 0.216 0.000 0.810 59 L CB 1.722 43.955 42.059 0.291 0.000 1.231 59 L HN 0.057 nan 8.230 nan 0.000 0.423 60 V N 3.972 123.938 119.914 0.087 0.000 2.495 60 V HA 0.453 4.570 4.120 -0.004 0.000 0.298 60 V C -0.283 175.847 176.094 0.060 0.000 1.031 60 V CA -0.556 61.716 62.300 -0.046 0.000 0.871 60 V CB 2.325 33.940 31.823 -0.345 0.000 0.988 60 V HN 0.439 nan 8.190 nan 0.000 0.432 61 V N 4.641 124.592 119.914 0.061 0.000 2.443 61 V HA 0.743 4.860 4.120 -0.004 0.000 0.272 61 V C 0.742 176.859 176.094 0.038 0.000 1.002 61 V CA 0.494 62.795 62.300 0.002 0.000 0.840 61 V CB 0.373 32.064 31.823 -0.220 0.000 1.042 61 V HN 1.287 nan 8.190 nan 0.000 0.446 62 G N 4.595 113.439 108.800 0.074 0.000 2.559 62 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.282 62 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.282 62 G C 0.280 175.255 174.900 0.125 0.000 1.177 62 G CA 0.593 45.755 45.100 0.104 0.000 0.960 62 G HN 0.561 nan 8.290 nan 0.000 0.540 63 D N 2.313 122.758 120.400 0.074 0.000 2.336 63 D HA 0.330 4.968 4.640 -0.004 0.000 0.228 63 D C 1.204 177.417 176.300 -0.144 0.000 1.120 63 D CA 0.397 54.418 54.000 0.035 0.000 0.839 63 D CB 0.159 40.992 40.800 0.055 0.000 0.932 63 D HN 0.414 nan 8.370 nan 0.000 0.509 64 R N 0.159 120.536 120.500 -0.205 0.000 2.744 64 R HA 0.574 4.912 4.340 -0.004 0.000 0.279 64 R C -0.667 175.277 176.300 -0.594 0.000 0.977 64 R CA -0.687 55.137 56.100 -0.461 0.000 0.906 64 R CB 2.651 32.623 30.300 -0.547 0.000 1.197 64 R HN -0.009 nan 8.270 nan 0.000 0.463 65 M N 3.190 122.346 119.600 -0.740 0.000 2.197 65 M HA 0.465 4.942 4.480 -0.004 0.000 0.301 65 M C -1.760 174.134 176.300 -0.678 0.000 0.987 65 M CA -0.557 54.403 55.300 -0.566 0.000 0.921 65 M CB 1.083 33.459 32.600 -0.373 0.000 1.569 65 M HN 0.467 nan 8.290 nan 0.000 0.431 66 F N 5.524 125.391 119.950 -0.139 0.000 2.421 66 F HA 0.631 5.156 4.527 -0.003 0.000 0.337 66 F C -0.284 175.511 175.800 -0.008 0.000 1.105 66 F CA -0.603 57.340 58.000 -0.096 0.000 1.049 66 F CB 1.140 40.150 39.000 0.017 0.000 1.139 66 F HN 0.386 nan 8.300 nan 0.000 0.479 67 I N 3.687 124.359 120.570 0.169 0.000 2.466 67 I HA 0.260 4.428 4.170 -0.004 0.000 0.289 67 I C -0.567 175.700 176.117 0.249 0.000 1.026 67 I CA -0.870 60.551 61.300 0.202 0.000 1.078 67 I CB 1.714 39.811 38.000 0.162 0.000 1.249 67 I HN 0.631 nan 8.210 nan 0.000 0.429 68 H N 3.370 122.542 119.070 0.170 0.000 2.525 68 H HA 0.785 5.339 4.556 -0.004 0.000 0.340 68 H C -0.821 174.568 175.328 0.102 0.000 1.168 68 H CA -0.687 55.437 56.048 0.127 0.000 1.247 68 H CB 1.825 31.666 29.762 0.132 0.000 1.568 68 H HN 0.602 nan 8.280 nan 0.000 0.536 69 T N -1.507 113.034 114.554 -0.022 0.000 2.841 69 T HA 0.475 4.823 4.350 -0.004 0.000 0.296 69 T C -3.077 171.570 174.700 -0.088 0.000 1.166 69 T CA -1.954 60.051 62.100 -0.159 0.000 1.007 69 T CB 1.917 70.765 68.868 -0.033 0.000 1.253 69 T HN 0.347 nan 8.240 nan 0.000 0.511 70 P HA 0.341 nan 4.420 nan 0.000 0.277 70 P C -0.330 177.018 177.300 0.079 0.000 1.276 70 P CA -0.817 62.285 63.100 0.003 0.000 0.788 70 P CB 0.093 31.788 31.700 -0.007 0.000 1.114 71 F N 1.649 121.591 119.950 -0.014 0.000 2.568 71 F HA -0.040 4.485 4.527 -0.004 0.000 0.394 71 F C -1.394 174.377 175.800 -0.050 0.000 1.032 71 F CA -0.772 57.217 58.000 -0.019 0.000 1.242 71 F CB -0.241 38.756 39.000 -0.005 0.000 0.966 71 F HN 0.308 nan 8.300 nan 0.000 0.560 72 P HA 0.029 nan 4.420 nan 0.000 0.256 72 P C -0.514 176.566 177.300 -0.367 0.000 1.335 72 P CA 0.682 63.303 63.100 -0.799 0.000 0.808 72 P CB -0.296 31.033 31.700 -0.619 0.000 1.305 73 N N -3.193 115.415 118.700 -0.152 0.000 2.713 73 N HA -0.183 4.555 4.740 -0.004 0.000 0.251 73 N C 0.113 175.562 175.510 -0.102 0.000 1.117 73 N CA 0.861 53.876 53.050 -0.060 0.000 0.770 73 N CB -2.124 36.361 38.487 -0.003 0.000 1.137 73 N HN 0.307 nan 8.380 nan 0.000 0.566 74 T N -0.622 113.824 114.554 -0.179 0.000 2.933 74 T HA 0.138 4.485 4.350 -0.004 0.000 0.306 74 T C 0.363 174.844 174.700 -0.364 0.000 1.045 74 T CA 0.321 62.255 62.100 -0.277 0.000 1.143 74 T CB 0.574 69.227 68.868 -0.358 0.000 1.003 74 T HN 0.145 nan 8.240 nan 0.000 0.540 75 T N 4.989 119.364 114.554 -0.297 0.000 2.867 75 T HA 0.627 4.975 4.350 -0.004 0.000 0.282 75 T C -0.716 173.727 174.700 -0.427 0.000 1.000 75 T CA -0.324 61.669 62.100 -0.179 0.000 1.042 75 T CB 0.519 69.474 68.868 0.146 0.000 0.973 75 T HN 0.540 nan 8.240 nan 0.000 0.465 76 F N 0.698 120.581 119.950 -0.113 0.000 2.598 76 F HA 0.746 5.271 4.527 -0.003 0.000 0.327 76 F C 0.165 175.511 175.800 -0.758 0.000 1.057 76 F CA -1.243 56.531 58.000 -0.376 0.000 0.957 76 F CB 1.690 40.555 39.000 -0.226 0.000 1.278 76 F HN 0.653 nan 8.300 nan 0.000 0.484 77 A N 2.558 124.889 122.820 -0.814 0.000 2.402 77 A HA 0.798 5.116 4.320 -0.004 0.000 0.291 77 A C -1.571 175.567 177.584 -0.743 0.000 1.051 77 A CA -0.514 50.887 52.037 -1.060 0.000 0.716 77 A CB 0.803 18.667 19.000 -1.894 0.000 1.223 77 A HN 0.710 nan 8.150 nan 0.000 0.425 78 L N 1.574 122.393 121.223 -0.673 0.000 2.334 78 L HA 0.480 4.817 4.340 -0.004 0.000 0.273 78 L C -0.357 176.215 176.870 -0.497 0.000 1.013 78 L CA -0.954 53.547 54.840 -0.565 0.000 0.816 78 L CB 1.836 43.549 42.059 -0.577 0.000 1.278 78 L HN 0.686 nan 8.230 nan 0.000 0.431 79 D N 2.371 122.522 120.400 -0.416 0.000 2.380 79 D HA 0.167 4.804 4.640 -0.004 0.000 0.230 79 D C 0.913 176.953 176.300 -0.434 0.000 1.154 79 D CA -0.137 53.656 54.000 -0.345 0.000 0.859 79 D CB 1.323 41.977 40.800 -0.244 0.000 1.045 79 D HN 0.462 nan 8.370 nan 0.000 0.495 80 L N 3.490 124.440 121.223 -0.455 0.000 2.353 80 L HA -0.154 4.184 4.340 -0.004 0.000 0.220 80 L C 1.886 178.434 176.870 -0.538 0.000 1.133 80 L CA 0.450 54.917 54.840 -0.621 0.000 0.798 80 L CB -0.224 41.362 42.059 -0.788 0.000 0.922 80 L HN 0.355 nan 8.230 nan 0.000 0.445 81 N N 1.162 119.687 118.700 -0.291 0.000 2.396 81 N HA -0.101 4.637 4.740 -0.004 0.000 0.180 81 N C 0.167 175.479 175.510 -0.329 0.000 1.028 81 N CA 0.853 53.805 53.050 -0.163 0.000 0.893 81 N CB 0.118 38.554 38.487 -0.084 0.000 0.967 81 N HN 0.602 nan 8.380 nan 0.000 0.440 82 E N -1.697 118.243 120.200 -0.433 0.000 2.683 82 E HA 0.218 4.566 4.350 -0.004 0.000 0.389 82 E C -2.754 173.579 176.600 -0.445 0.000 1.040 82 E CA -1.100 54.970 56.400 -0.550 0.000 0.739 82 E CB 0.955 30.457 29.700 -0.329 0.000 1.597 82 E HN -0.205 nan 8.360 nan 0.000 0.381 83 P HA -0.192 nan 4.420 nan 0.000 0.220 83 P C 1.377 178.454 177.300 -0.372 0.000 1.142 83 P CA 1.889 64.474 63.100 -0.859 0.000 0.801 83 P CB 0.144 30.665 31.700 -1.966 0.000 0.764 84 G N -1.325 107.441 108.800 -0.057 0.000 2.679 84 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.212 84 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.212 84 G C 0.445 175.319 174.900 -0.043 0.000 1.137 84 G CA 0.144 45.245 45.100 0.003 0.000 0.787 84 G HN 0.293 nan 8.290 nan 0.000 0.534 85 K N 0.159 120.496 120.400 -0.106 0.000 2.138 85 K HA 0.522 4.840 4.320 -0.004 0.000 0.263 85 K C -0.830 175.667 176.600 -0.172 0.000 0.965 85 K CA -0.600 55.627 56.287 -0.102 0.000 0.868 85 K CB 2.361 34.809 32.500 -0.086 0.000 1.083 85 K HN -0.034 nan 8.250 nan 0.000 0.443 86 I N 5.078 125.576 120.570 -0.121 0.000 2.337 86 I HA 0.054 4.222 4.170 -0.004 0.000 0.285 86 I C 1.285 177.343 176.117 -0.099 0.000 1.041 86 I CA -0.279 60.926 61.300 -0.158 0.000 1.199 86 I CB 0.651 38.617 38.000 -0.056 0.000 1.370 86 I HN 0.552 nan 8.210 nan 0.000 0.470 87 L N 6.428 127.548 121.223 -0.173 0.000 2.013 87 L HA -0.085 4.253 4.340 -0.004 0.000 0.212 87 L C 0.559 177.503 176.870 0.124 0.000 1.073 87 L CA 1.647 56.453 54.840 -0.057 0.000 0.753 87 L CB -0.274 41.718 42.059 -0.112 0.000 0.890 87 L HN 0.657 nan 8.230 nan 0.000 0.432 88 W N -0.585 120.724 121.300 0.015 0.000 3.153 88 W HA 0.505 5.163 4.660 -0.004 0.000 0.316 88 W C -1.781 174.788 176.519 0.083 0.000 1.255 88 W CA -1.001 56.369 57.345 0.042 0.000 1.192 88 W CB 0.743 30.216 29.460 0.022 0.000 1.400 88 W HN -0.014 nan 8.180 nan 0.000 0.568 89 Q N 1.563 121.656 119.800 0.488 0.000 2.345 89 Q HA 0.497 4.835 4.340 -0.004 0.000 0.275 89 Q C -2.088 174.065 176.000 0.254 0.000 1.063 89 Q CA -0.860 55.106 55.803 0.272 0.000 0.819 89 Q CB 3.146 31.984 28.738 0.168 0.000 1.356 89 Q HN 0.544 nan 8.270 nan 0.000 0.418 90 N N 1.788 120.578 118.700 0.150 0.000 2.524 90 N HA 0.238 4.976 4.740 -0.004 0.000 0.261 90 N C -1.571 173.885 175.510 -0.090 0.000 0.998 90 N CA -0.440 52.634 53.050 0.039 0.000 0.915 90 N CB 1.163 39.682 38.487 0.053 0.000 1.187 90 N HN 0.527 nan 8.380 nan 0.000 0.507 91 K N 5.145 125.486 120.400 -0.099 0.000 2.367 91 K HA 0.424 4.741 4.320 -0.004 0.000 0.263 91 K C -2.328 174.196 176.600 -0.127 0.000 1.000 91 K CA -1.706 54.501 56.287 -0.134 0.000 0.891 91 K CB 1.043 33.478 32.500 -0.109 0.000 1.117 91 K HN 0.389 nan 8.250 nan 0.000 0.443 92 P HA 0.196 nan 4.420 nan 0.000 0.276 92 P C -1.309 175.891 177.300 -0.167 0.000 1.261 92 P CA -0.582 62.424 63.100 -0.156 0.000 0.800 92 P CB 1.000 32.601 31.700 -0.165 0.000 1.066 93 K N 1.250 121.564 120.400 -0.143 0.000 2.389 93 K HA 0.312 4.630 4.320 -0.004 0.000 0.261 93 K C -0.020 176.521 176.600 -0.098 0.000 1.014 93 K CA -0.325 55.892 56.287 -0.116 0.000 0.920 93 K CB 1.360 33.812 32.500 -0.079 0.000 1.149 93 K HN 0.396 nan 8.250 nan 0.000 0.444 94 Q N 1.302 121.048 119.800 -0.090 0.000 2.348 94 Q HA 0.205 4.543 4.340 -0.004 0.000 0.271 94 Q C -0.678 175.425 176.000 0.172 0.000 1.067 94 Q CA -0.883 54.947 55.803 0.045 0.000 0.839 94 Q CB 2.237 31.030 28.738 0.091 0.000 1.354 94 Q HN 0.502 nan 8.270 nan 0.000 0.447 95 N N 2.757 121.572 118.700 0.191 0.000 2.431 95 N HA 0.039 4.777 4.740 -0.004 0.000 0.265 95 N C -1.555 174.091 175.510 0.227 0.000 1.184 95 N CA -1.346 51.801 53.050 0.162 0.000 0.943 95 N CB 0.787 39.339 38.487 0.108 0.000 1.080 95 N HN 0.340 nan 8.380 nan 0.000 0.477 96 P HA -0.100 nan 4.420 nan 0.000 0.229 96 P C 0.651 177.942 177.300 -0.014 0.000 1.150 96 P CA 1.002 64.193 63.100 0.150 0.000 0.765 96 P CB 0.137 31.926 31.700 0.149 0.000 0.783 97 T N -0.303 114.257 114.554 0.010 0.000 3.007 97 T HA 0.019 4.367 4.350 -0.004 0.000 0.270 97 T C 1.963 176.621 174.700 -0.071 0.000 1.107 97 T CA 1.088 63.174 62.100 -0.024 0.000 1.118 97 T CB -0.367 68.499 68.868 -0.004 0.000 0.889 97 T HN 0.127 nan 8.240 nan 0.000 0.506 98 A N 2.527 125.289 122.820 -0.098 0.000 1.902 98 A HA -0.138 4.180 4.320 -0.004 0.000 0.217 98 A C 2.373 179.816 177.584 -0.235 0.000 1.181 98 A CA 1.022 52.974 52.037 -0.142 0.000 0.623 98 A CB -0.383 18.555 19.000 -0.103 0.000 0.818 98 A HN 0.408 nan 8.150 nan 0.000 0.443 99 R N -0.701 119.572 120.500 -0.377 0.000 2.139 99 R HA -0.117 4.221 4.340 -0.004 0.000 0.243 99 R C 1.961 178.189 176.300 -0.119 0.000 1.145 99 R CA 1.697 57.623 56.100 -0.291 0.000 0.976 99 R CB -1.261 28.869 30.300 -0.284 0.000 0.866 99 R HN 0.474 nan 8.270 nan 0.000 0.449 100 T N 1.195 115.691 114.554 -0.095 0.000 2.833 100 T HA -0.054 4.294 4.350 -0.004 0.000 0.269 100 T C 1.585 176.265 174.700 -0.033 0.000 1.054 100 T CA 1.496 63.573 62.100 -0.038 0.000 1.135 100 T CB -0.012 68.833 68.868 -0.037 0.000 0.869 100 T HN 0.288 nan 8.240 nan 0.000 0.466 101 V N -1.267 118.578 119.914 -0.115 0.000 3.177 101 V HA 0.735 4.853 4.120 -0.004 0.000 0.342 101 V C 0.401 176.387 176.094 -0.180 0.000 1.379 101 V CA -0.836 61.320 62.300 -0.239 0.000 1.191 101 V CB -0.689 30.986 31.823 -0.248 0.000 1.167 101 V HN 0.270 nan 8.190 nan 0.000 0.471 102 A N 0.239 123.024 122.820 -0.057 0.000 2.260 102 A HA 0.514 4.832 4.320 -0.004 0.000 0.308 102 A C 1.300 178.905 177.584 0.035 0.000 1.254 102 A CA 0.190 52.201 52.037 -0.044 0.000 0.874 102 A CB 0.646 19.617 19.000 -0.048 0.000 1.153 102 A HN 0.940 nan 8.150 nan 0.000 0.527 103 C N 0.502 119.807 119.300 0.008 0.000 2.466 103 C HA 0.038 4.495 4.460 -0.004 0.000 0.278 103 C C 1.020 175.884 174.990 -0.211 0.000 1.288 103 C CA 0.767 59.784 59.018 -0.002 0.000 1.722 103 C CB -1.476 26.209 27.740 -0.091 0.000 2.017 103 C HN 0.759 nan 8.230 nan 0.000 0.488 104 C N 2.128 121.300 119.300 -0.213 0.000 3.465 104 C HA 0.600 5.058 4.460 -0.004 0.000 0.193 104 C C -0.700 174.284 174.990 -0.009 0.000 1.515 104 C CA -0.540 58.355 59.018 -0.205 0.000 1.340 104 C CB -2.142 25.366 27.740 -0.386 0.000 1.928 104 C HN 0.807 nan 8.230 nan 0.000 0.510 105 D N 0.315 120.765 120.400 0.085 0.000 10.696 105 D HA -0.166 4.472 4.640 -0.004 0.000 0.338 105 D C 0.157 176.574 176.300 0.195 0.000 3.143 105 D CA 0.955 55.116 54.000 0.269 0.000 2.699 105 D CB 0.210 41.151 40.800 0.235 0.000 1.231 105 D HN 0.802 nan 8.370 nan 0.000 0.946 106 V N 0.594 120.675 119.914 0.279 0.000 2.800 106 V HA 0.436 4.554 4.120 -0.004 0.000 0.365 106 V C 1.165 177.376 176.094 0.195 0.000 1.527 106 V CA 0.132 62.548 62.300 0.194 0.000 1.623 106 V CB -0.701 31.233 31.823 0.185 0.000 1.407 106 V HN 0.604 nan 8.190 nan 0.000 0.527 107 V N 0.188 120.204 119.914 0.171 0.000 3.385 107 V HA 0.597 4.715 4.120 -0.004 0.000 0.301 107 V C 0.037 176.234 176.094 0.172 0.000 1.082 107 V CA -0.418 61.987 62.300 0.175 0.000 1.085 107 V CB 1.048 32.994 31.823 0.206 0.000 1.152 107 V HN 0.694 nan 8.190 nan 0.000 0.465 108 N N -0.794 118.033 118.700 0.211 0.000 2.493 108 N HA 0.422 5.159 4.740 -0.004 0.000 0.279 108 N C 0.082 175.789 175.510 0.327 0.000 1.082 108 N CA -0.652 52.540 53.050 0.237 0.000 0.963 108 N CB 1.905 40.543 38.487 0.252 0.000 1.627 108 N HN 0.625 nan 8.380 nan 0.000 0.499 109 R N 1.528 122.153 120.500 0.208 0.000 2.317 109 R HA 0.373 4.711 4.340 -0.004 0.000 0.208 109 R C 0.428 176.763 176.300 0.058 0.000 0.914 109 R CA 0.201 56.440 56.100 0.231 0.000 1.060 109 R CB 0.407 30.734 30.300 0.046 0.000 1.015 109 R HN 0.596 nan 8.270 nan 0.000 0.498 110 G N 0.081 108.673 108.800 -0.346 0.000 2.352 110 G HA2 0.141 4.099 3.960 -0.004 0.000 0.302 110 G HA3 0.141 4.099 3.960 -0.004 0.000 0.302 110 G C -1.498 173.309 174.900 -0.155 0.000 1.370 110 G CA -1.040 43.725 45.100 -0.558 0.000 0.918 110 G HN -0.030 nan 8.290 nan 0.000 0.610 111 L N -0.125 121.090 121.223 -0.012 0.000 2.298 111 L HA 0.927 5.265 4.340 -0.004 0.000 0.268 111 L C 0.698 177.690 176.870 0.203 0.000 1.010 111 L CA -0.879 54.041 54.840 0.133 0.000 0.812 111 L CB 1.912 44.070 42.059 0.165 0.000 1.331 111 L HN 1.107 nan 8.230 nan 0.000 0.450 112 A N 0.180 123.142 122.820 0.235 0.000 2.454 112 A HA 0.704 5.021 4.320 -0.004 0.000 0.302 112 A C -2.029 175.759 177.584 0.341 0.000 1.079 112 A CA -0.368 51.817 52.037 0.247 0.000 0.731 112 A CB 1.532 20.638 19.000 0.177 0.000 1.299 112 A HN 0.600 nan 8.150 nan 0.000 0.413 113 Y N -0.083 120.304 120.300 0.144 0.000 2.442 113 Y HA 0.570 5.118 4.550 -0.003 0.000 0.344 113 Y C -1.563 174.493 175.900 0.260 0.000 0.976 113 Y CA -0.704 57.483 58.100 0.145 0.000 1.040 113 Y CB 1.720 40.171 38.460 -0.015 0.000 1.228 113 Y HN 0.827 nan 8.280 nan 0.000 0.451 114 W N 10.042 131.054 121.300 -0.480 0.000 2.411 114 W HA 0.495 5.154 4.660 -0.003 0.000 0.317 114 W C -2.400 173.760 176.519 -0.597 0.000 1.030 114 W CA -3.056 54.112 57.345 -0.295 0.000 1.239 114 W CB 1.822 31.311 29.460 0.049 0.000 1.304 114 W HN 0.436 nan 8.180 nan 0.000 0.437 115 P HA -0.011 nan 4.420 nan 0.000 0.224 115 P C 0.615 177.420 177.300 -0.824 0.000 1.142 115 P CA 2.226 64.981 63.100 -0.576 0.000 0.778 115 P CB 0.022 31.548 31.700 -0.289 0.000 0.764 116 G N 0.525 108.264 108.800 -1.768 0.000 2.846 116 G HA2 -0.024 3.934 3.960 -0.004 0.000 0.660 116 G HA3 -0.024 3.934 3.960 -0.004 0.000 0.660 116 G C -0.831 173.497 174.900 -0.953 0.000 1.464 116 G CA -0.184 43.887 45.100 -1.714 0.000 0.891 116 G HN 0.391 nan 8.290 nan 0.000 0.552 117 D N -1.826 118.316 120.400 -0.431 0.000 2.781 117 D HA 0.556 5.194 4.640 -0.004 0.000 0.295 117 D C 0.521 176.815 176.300 -0.011 0.000 1.143 117 D CA -0.088 53.843 54.000 -0.116 0.000 1.076 117 D CB 0.060 40.901 40.800 0.067 0.000 1.444 117 D HN 0.206 nan 8.370 nan 0.000 0.567 118 D N -1.058 119.357 120.400 0.024 0.000 2.384 118 D HA -0.096 4.542 4.640 -0.004 0.000 0.222 118 D C 1.186 177.518 176.300 0.055 0.000 0.976 118 D CA 0.965 54.984 54.000 0.032 0.000 0.915 118 D CB 0.160 40.980 40.800 0.033 0.000 0.896 118 D HN 0.482 nan 8.370 nan 0.000 0.523 119 Q N -0.436 119.419 119.800 0.091 0.000 2.388 119 Q HA 0.105 4.443 4.340 -0.004 0.000 0.204 119 Q C -0.108 175.965 176.000 0.122 0.000 0.946 119 Q CA 0.383 56.247 55.803 0.102 0.000 0.880 119 Q CB 0.891 29.700 28.738 0.117 0.000 0.997 119 Q HN -0.026 nan 8.270 nan 0.000 0.552 120 V N 1.765 121.799 119.914 0.199 0.000 2.680 120 V HA 0.339 4.457 4.120 -0.004 0.000 0.309 120 V C -0.714 175.500 176.094 0.200 0.000 1.052 120 V CA -0.893 61.544 62.300 0.228 0.000 0.908 120 V CB 1.870 33.888 31.823 0.324 0.000 1.001 120 V HN 0.168 nan 8.190 nan 0.000 0.431 121 K N 3.167 123.642 120.400 0.125 0.000 2.180 121 K HA 0.323 4.641 4.320 -0.004 0.000 0.251 121 K C -2.492 174.138 176.600 0.050 0.000 1.014 121 K CA -1.319 54.997 56.287 0.048 0.000 0.913 121 K CB 0.195 32.715 32.500 0.033 0.000 1.008 121 K HN 0.397 nan 8.250 nan 0.000 0.490 122 P HA -0.082 nan 4.420 nan 0.000 0.264 122 P C -0.981 176.271 177.300 -0.081 0.000 1.179 122 P CA 0.698 63.699 63.100 -0.165 0.000 0.763 122 P CB 0.409 32.073 31.700 -0.059 0.000 0.806 123 L N 3.252 124.394 121.223 -0.135 0.000 2.370 123 L HA 0.522 4.860 4.340 -0.004 0.000 0.266 123 L C -0.267 176.379 176.870 -0.372 0.000 1.002 123 L CA -0.989 53.699 54.840 -0.254 0.000 0.818 123 L CB 1.794 43.674 42.059 -0.298 0.000 1.325 123 L HN 0.189 nan 8.230 nan 0.000 0.418 124 I N 2.041 122.337 120.570 -0.458 0.000 2.377 124 I HA 0.413 4.580 4.170 -0.004 0.000 0.293 124 I C -0.645 175.144 176.117 -0.547 0.000 0.987 124 I CA -0.259 60.872 61.300 -0.281 0.000 1.185 124 I CB 1.496 39.433 38.000 -0.104 0.000 1.341 124 I HN 0.316 nan 8.210 nan 0.000 0.455 125 F N 5.479 125.380 119.950 -0.081 0.000 2.495 125 F HA 0.639 5.164 4.527 -0.004 0.000 0.327 125 F C 0.485 176.252 175.800 -0.056 0.000 1.103 125 F CA -0.765 57.159 58.000 -0.128 0.000 0.949 125 F CB 1.587 40.517 39.000 -0.117 0.000 1.142 125 F HN 0.412 nan 8.300 nan 0.000 0.457 126 R N -0.383 120.159 120.500 0.070 0.000 2.867 126 R HA 0.886 5.223 4.340 -0.004 0.000 0.268 126 R C -1.421 174.912 176.300 0.056 0.000 1.014 126 R CA -0.889 55.254 56.100 0.071 0.000 0.946 126 R CB 1.874 32.202 30.300 0.045 0.000 1.208 126 R HN 0.630 nan 8.270 nan 0.000 0.477 127 T N -0.984 113.614 114.554 0.074 0.000 2.887 127 T HA 0.458 4.805 4.350 -0.004 0.000 0.288 127 T C -0.493 174.259 174.700 0.087 0.000 1.021 127 T CA -0.956 61.187 62.100 0.072 0.000 1.000 127 T CB 1.874 70.786 68.868 0.074 0.000 1.034 127 T HN 0.623 nan 8.240 nan 0.000 0.467 128 Q N 0.966 120.829 119.800 0.104 0.000 2.348 128 Q HA 0.435 4.773 4.340 -0.004 0.000 0.271 128 Q C 0.559 176.657 176.000 0.163 0.000 1.067 128 Q CA -1.005 54.878 55.803 0.134 0.000 0.839 128 Q CB 2.590 31.410 28.738 0.137 0.000 1.354 128 Q HN 0.583 nan 8.270 nan 0.000 0.447 129 L N 2.181 123.537 121.223 0.222 0.000 2.127 129 L HA -0.198 4.140 4.340 -0.004 0.000 0.211 129 L C 1.439 178.399 176.870 0.150 0.000 1.089 129 L CA 2.198 57.149 54.840 0.185 0.000 0.757 129 L CB -0.248 41.952 42.059 0.235 0.000 0.899 129 L HN 0.789 nan 8.230 nan 0.000 0.434 130 D N -1.103 119.436 120.400 0.231 0.000 2.338 130 D HA 0.079 4.717 4.640 -0.004 0.000 0.239 130 D C 1.484 177.863 176.300 0.131 0.000 1.095 130 D CA 0.681 54.803 54.000 0.205 0.000 0.888 130 D CB -0.578 40.403 40.800 0.301 0.000 0.899 130 D HN 0.404 nan 8.370 nan 0.000 0.525 131 G N -0.237 108.614 108.800 0.085 0.000 2.141 131 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.242 131 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.242 131 G C -0.265 174.562 174.900 -0.120 0.000 0.982 131 G CA 0.033 45.117 45.100 -0.026 0.000 0.662 131 G HN 0.600 nan 8.290 nan 0.000 0.527 132 H N -0.913 118.177 119.070 0.034 0.000 2.479 132 H HA 0.698 5.252 4.556 -0.003 0.000 0.335 132 H C 0.128 175.449 175.328 -0.012 0.000 1.142 132 H CA -0.397 55.659 56.048 0.014 0.000 1.234 132 H CB 1.822 31.589 29.762 0.007 0.000 1.503 132 H HN 0.341 nan 8.280 nan 0.000 0.510 133 I N 2.855 123.468 120.570 0.072 0.000 2.404 133 I HA 0.495 4.663 4.170 -0.004 0.000 0.293 133 I C -1.238 174.841 176.117 -0.063 0.000 0.992 133 I CA -0.658 60.634 61.300 -0.014 0.000 1.149 133 I CB 1.149 39.069 38.000 -0.132 0.000 1.315 133 I HN 0.429 nan 8.210 nan 0.000 0.446 134 V N 6.981 126.777 119.914 -0.196 0.000 2.888 134 V HA 0.959 5.077 4.120 -0.004 0.000 0.309 134 V C -1.030 174.642 176.094 -0.703 0.000 1.114 134 V CA -0.021 62.008 62.300 -0.452 0.000 0.940 134 V CB 1.690 33.354 31.823 -0.264 0.000 1.021 134 V HN 1.147 nan 8.190 nan 0.000 0.426 135 A N 7.226 129.311 122.820 -1.226 0.000 2.324 135 A HA 0.987 5.305 4.320 -0.004 0.000 0.330 135 A C -0.518 176.536 177.584 -0.885 0.000 1.165 135 A CA -0.732 50.489 52.037 -1.361 0.000 0.813 135 A CB 1.191 19.122 19.000 -1.782 0.000 1.197 135 A HN 1.074 nan 8.150 nan 0.000 0.484 136 M N 1.112 120.255 119.600 -0.762 0.000 2.501 136 M HA 0.269 4.747 4.480 -0.004 0.000 0.293 136 M C -1.123 174.897 176.300 -0.465 0.000 1.192 136 M CA -0.551 54.427 55.300 -0.537 0.000 0.886 136 M CB 2.244 34.559 32.600 -0.474 0.000 1.710 136 M HN 0.795 nan 8.290 nan 0.000 0.457 137 D N 1.688 121.849 120.400 -0.400 0.000 2.363 137 D HA 0.292 4.930 4.640 -0.004 0.000 0.263 137 D C 0.974 177.115 176.300 -0.265 0.000 1.258 137 D CA 0.187 54.020 54.000 -0.279 0.000 0.907 137 D CB 1.081 41.742 40.800 -0.231 0.000 1.107 137 D HN 0.701 nan 8.370 nan 0.000 0.495 138 A N 3.852 126.643 122.820 -0.047 0.000 2.272 138 A HA -0.163 4.154 4.320 -0.004 0.000 0.213 138 A C 1.735 179.583 177.584 0.441 0.000 1.183 138 A CA 1.052 53.260 52.037 0.285 0.000 0.719 138 A CB -0.327 18.894 19.000 0.368 0.000 0.771 138 A HN 0.792 nan 8.150 nan 0.000 0.484 139 E N -1.441 118.842 120.200 0.139 0.000 2.372 139 E HA -0.045 4.302 4.350 -0.004 0.000 0.201 139 E C 1.603 178.219 176.600 0.027 0.000 0.938 139 E CA 1.041 57.544 56.400 0.171 0.000 0.944 139 E CB 0.434 30.194 29.700 0.099 0.000 0.937 139 E HN 0.643 nan 8.360 nan 0.000 0.495 140 T N -4.475 109.885 114.554 -0.322 0.000 2.958 140 T HA 0.285 4.633 4.350 -0.004 0.000 0.256 140 T C 1.362 175.432 174.700 -1.049 0.000 0.983 140 T CA 0.548 62.391 62.100 -0.428 0.000 0.924 140 T CB 0.942 69.669 68.868 -0.235 0.000 1.136 140 T HN 0.186 nan 8.240 nan 0.000 0.506 141 G N 1.764 109.576 108.800 -1.646 0.000 2.143 141 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.248 141 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.248 141 G C -0.213 174.160 174.900 -0.878 0.000 0.991 141 G CA 0.344 44.162 45.100 -2.136 0.000 0.689 141 G HN 0.928 nan 8.290 nan 0.000 0.522 142 E N 0.933 120.785 120.200 -0.579 0.000 2.289 142 E HA 0.462 4.809 4.350 -0.004 0.000 0.278 142 E C 0.489 176.896 176.600 -0.323 0.000 1.032 142 E CA -0.247 55.946 56.400 -0.346 0.000 0.854 142 E CB 0.381 29.937 29.700 -0.240 0.000 1.046 142 E HN 0.127 nan 8.360 nan 0.000 0.409 143 T N 4.687 119.084 114.554 -0.263 0.000 2.867 143 T HA 0.004 4.352 4.350 -0.004 0.000 0.297 143 T C 0.928 175.499 174.700 -0.215 0.000 0.989 143 T CA 0.027 61.971 62.100 -0.260 0.000 1.159 143 T CB 0.855 69.604 68.868 -0.198 0.000 0.928 143 T HN 0.573 nan 8.240 nan 0.000 0.538 144 R N 3.030 123.364 120.500 -0.275 0.000 2.074 144 R HA 0.145 4.483 4.340 -0.004 0.000 0.218 144 R C 0.008 176.315 176.300 0.012 0.000 1.137 144 R CA 0.348 56.359 56.100 -0.148 0.000 0.998 144 R CB 0.523 30.710 30.300 -0.188 0.000 0.895 144 R HN 0.816 nan 8.270 nan 0.000 0.442 145 W N -0.256 120.976 121.300 -0.113 0.000 3.146 145 W HA 0.525 5.184 4.660 -0.002 0.000 0.319 145 W C -1.944 174.523 176.519 -0.086 0.000 1.258 145 W CA -1.091 56.203 57.345 -0.086 0.000 1.189 145 W CB 0.743 30.160 29.460 -0.071 0.000 1.412 145 W HN -0.209 nan 8.180 nan 0.000 0.567 146 I N 3.505 124.290 120.570 0.357 0.000 2.569 146 I HA 0.375 4.543 4.170 -0.004 0.000 0.290 146 I C -0.501 175.811 176.117 0.325 0.000 1.088 146 I CA -1.003 60.448 61.300 0.251 0.000 1.047 146 I CB 2.046 40.089 38.000 0.071 0.000 1.237 146 I HN 0.204 nan 8.210 nan 0.000 0.421 147 M N 3.898 123.679 119.600 0.300 0.000 2.602 147 M HA 0.435 4.912 4.480 -0.004 0.000 0.312 147 M C -0.577 175.775 176.300 0.087 0.000 1.181 147 M CA -0.663 54.723 55.300 0.143 0.000 0.910 147 M CB 2.065 34.651 32.600 -0.022 0.000 1.723 147 M HN 0.478 nan 8.290 nan 0.000 0.459 148 E N 1.153 121.377 120.200 0.041 0.000 2.152 148 E HA 0.137 4.484 4.350 -0.004 0.000 0.285 148 E C 0.256 176.850 176.600 -0.009 0.000 1.043 148 E CA -0.010 56.325 56.400 -0.108 0.000 0.839 148 E CB 0.913 30.558 29.700 -0.092 0.000 1.069 148 E HN 0.571 nan 8.360 nan 0.000 0.399 149 N N 1.491 120.178 118.700 -0.022 0.000 2.510 149 N HA 0.004 4.741 4.740 -0.004 0.000 0.186 149 N C -0.562 175.027 175.510 0.132 0.000 1.051 149 N CA 0.262 53.384 53.050 0.121 0.000 0.877 149 N CB 0.832 39.394 38.487 0.125 0.000 1.183 149 N HN 0.162 nan 8.380 nan 0.000 0.443 150 S N -0.353 115.363 115.700 0.026 0.000 2.542 150 S HA 0.281 4.749 4.470 -0.004 0.000 0.293 150 S C -1.827 172.769 174.600 -0.008 0.000 1.089 150 S CA -0.788 57.446 58.200 0.056 0.000 0.961 150 S CB 1.926 65.141 63.200 0.025 0.000 1.062 150 S HN 0.214 nan 8.310 nan 0.000 0.483 151 D N 1.754 122.169 120.400 0.025 0.000 2.381 151 D HA 0.300 4.938 4.640 -0.004 0.000 0.235 151 D C 1.167 177.464 176.300 -0.004 0.000 1.068 151 D CA -0.855 53.144 54.000 -0.001 0.000 0.832 151 D CB 0.652 41.456 40.800 0.006 0.000 1.101 151 D HN 0.541 nan 8.370 nan 0.000 0.515 152 I N 0.920 121.482 120.570 -0.013 0.000 2.830 152 I HA -0.074 4.094 4.170 -0.004 0.000 0.263 152 I C 1.335 177.425 176.117 -0.045 0.000 1.230 152 I CA 0.417 61.699 61.300 -0.029 0.000 1.480 152 I CB -0.022 37.967 38.000 -0.018 0.000 1.095 152 I HN 0.108 nan 8.210 nan 0.000 0.455 153 K N 1.541 121.922 120.400 -0.031 0.000 2.280 153 K HA -0.036 4.281 4.320 -0.004 0.000 0.202 153 K C 1.615 178.181 176.600 -0.058 0.000 1.047 153 K CA 1.614 57.876 56.287 -0.042 0.000 0.942 153 K CB -0.039 32.443 32.500 -0.029 0.000 0.739 153 K HN 0.554 nan 8.250 nan 0.000 0.457 154 V N -3.716 116.172 119.914 -0.042 0.000 3.214 154 V HA 0.431 4.549 4.120 -0.004 0.000 0.330 154 V C 0.752 176.820 176.094 -0.043 0.000 1.403 154 V CA 0.064 62.343 62.300 -0.035 0.000 1.143 154 V CB -0.024 31.805 31.823 0.011 0.000 1.098 154 V HN 0.319 nan 8.190 nan 0.000 0.463 155 G N 0.325 109.073 108.800 -0.086 0.000 2.136 155 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.242 155 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.242 155 G C 0.222 175.072 174.900 -0.083 0.000 0.989 155 G CA 0.386 45.404 45.100 -0.136 0.000 0.682 155 G HN 1.043 nan 8.290 nan 0.000 0.522 156 S N 0.821 116.502 115.700 -0.032 0.000 2.410 156 S HA 0.723 5.190 4.470 -0.004 0.000 0.304 156 S C 0.681 175.270 174.600 -0.018 0.000 1.095 156 S CA 0.815 59.014 58.200 -0.000 0.000 1.089 156 S CB 0.638 63.876 63.200 0.064 0.000 0.968 156 S HN 1.210 nan 8.310 nan 0.000 0.480 157 T N 2.734 117.268 114.554 -0.034 0.000 2.807 157 T HA 0.746 5.094 4.350 -0.004 0.000 0.277 157 T C -0.611 174.079 174.700 -0.017 0.000 1.006 157 T CA -0.926 61.160 62.100 -0.024 0.000 1.006 157 T CB 0.759 69.601 68.868 -0.042 0.000 1.274 157 T HN 0.476 nan 8.240 nan 0.000 0.569 158 L N 0.881 122.109 121.223 0.010 0.000 2.436 158 L HA 0.560 4.898 4.340 -0.004 0.000 0.268 158 L C 0.624 177.521 176.870 0.045 0.000 0.974 158 L CA -0.643 54.210 54.840 0.021 0.000 0.826 158 L CB 2.662 44.741 42.059 0.034 0.000 1.291 158 L HN 1.172 nan 8.230 nan 0.000 0.406 159 T N -1.014 113.568 114.554 0.046 0.000 3.051 159 T HA 0.247 4.595 4.350 -0.004 0.000 0.254 159 T C 0.603 175.351 174.700 0.079 0.000 0.916 159 T CA -0.090 62.052 62.100 0.069 0.000 0.894 159 T CB 0.417 69.307 68.868 0.036 0.000 1.251 159 T HN 0.280 nan 8.240 nan 0.000 0.517 160 I N 2.799 123.407 120.570 0.063 0.000 2.836 160 I HA 0.495 4.662 4.170 -0.004 0.000 0.285 160 I C 0.570 176.709 176.117 0.036 0.000 1.174 160 I CA -0.618 60.683 61.300 0.001 0.000 1.405 160 I CB 0.737 38.724 38.000 -0.021 0.000 1.385 160 I HN 0.423 nan 8.210 nan 0.000 0.594 161 A N 7.787 130.630 122.820 0.038 0.000 2.340 161 A HA 0.589 4.907 4.320 -0.004 0.000 0.268 161 A C -2.437 175.282 177.584 0.225 0.000 1.100 161 A CA -1.315 50.807 52.037 0.141 0.000 0.803 161 A CB -0.001 19.135 19.000 0.226 0.000 1.043 161 A HN 0.526 nan 8.150 nan 0.000 0.488 162 P HA 0.340 nan 4.420 nan 0.000 0.274 162 P C -1.197 176.294 177.300 0.318 0.000 1.256 162 P CA 0.164 63.380 63.100 0.193 0.000 0.795 162 P CB 0.273 32.048 31.700 0.125 0.000 1.038 163 Y N -0.681 119.614 120.300 -0.010 0.000 2.433 163 Y HA 0.440 4.988 4.550 -0.004 0.000 0.337 163 Y C -1.251 174.548 175.900 -0.168 0.000 1.026 163 Y CA -0.859 57.234 58.100 -0.012 0.000 1.037 163 Y CB 1.605 40.038 38.460 -0.046 0.000 1.245 163 Y HN -0.027 nan 8.280 nan 0.000 0.443 164 V N 7.144 126.845 119.914 -0.355 0.000 2.398 164 V HA 0.506 4.624 4.120 -0.004 0.000 0.286 164 V C -0.394 175.605 176.094 -0.159 0.000 1.026 164 V CA -0.537 61.611 62.300 -0.253 0.000 0.868 164 V CB 1.377 33.128 31.823 -0.120 0.000 0.982 164 V HN 0.565 nan 8.190 nan 0.000 0.443 165 I N 4.822 125.287 120.570 -0.175 0.000 2.512 165 I HA 0.423 4.591 4.170 -0.004 0.000 0.287 165 I C 0.347 176.390 176.117 -0.124 0.000 1.069 165 I CA -0.632 60.517 61.300 -0.252 0.000 1.056 165 I CB 1.887 39.541 38.000 -0.577 0.000 1.229 165 I HN 0.688 nan 8.210 nan 0.000 0.429 166 K N 3.014 123.416 120.400 0.004 0.000 1.779 166 K HA -0.254 4.064 4.320 -0.004 0.000 0.128 166 K C 0.050 176.729 176.600 0.132 0.000 1.288 166 K CA 2.026 58.368 56.287 0.091 0.000 0.398 166 K CB -0.604 31.922 32.500 0.044 0.000 0.609 166 K HN 0.933 nan 8.250 nan 0.000 0.874 167 D N 1.764 122.192 120.400 0.045 0.000 2.587 167 D HA 0.263 4.900 4.640 -0.004 0.000 0.233 167 D C -0.112 176.057 176.300 -0.218 0.000 1.213 167 D CA 0.146 54.098 54.000 -0.080 0.000 0.827 167 D CB -0.235 40.545 40.800 -0.034 0.000 1.006 167 D HN 0.260 nan 8.370 nan 0.000 0.490 168 L N -0.372 120.727 121.223 -0.207 0.000 2.354 168 L HA 0.599 4.936 4.340 -0.004 0.000 0.264 168 L C -0.851 175.814 176.870 -0.341 0.000 1.008 168 L CA -1.492 53.191 54.840 -0.262 0.000 0.819 168 L CB 2.785 44.719 42.059 -0.208 0.000 1.339 168 L HN -0.134 nan 8.230 nan 0.000 0.420 169 V N 3.680 123.377 119.914 -0.361 0.000 2.483 169 V HA 0.481 4.599 4.120 -0.004 0.000 0.297 169 V C -0.614 175.303 176.094 -0.294 0.000 1.027 169 V CA -0.378 61.684 62.300 -0.397 0.000 0.855 169 V CB 1.821 33.271 31.823 -0.621 0.000 0.995 169 V HN 0.533 nan 8.190 nan 0.000 0.424 170 L N 6.955 127.972 121.223 -0.344 0.000 2.305 170 L HA 0.597 4.935 4.340 -0.004 0.000 0.281 170 L C -0.501 176.263 176.870 -0.177 0.000 1.085 170 L CA -0.515 54.069 54.840 -0.426 0.000 0.813 170 L CB 1.609 43.170 42.059 -0.831 0.000 1.157 170 L HN 0.405 nan 8.230 nan 0.000 0.436 171 V N 2.729 122.570 119.914 -0.121 0.000 2.448 171 V HA 0.522 4.640 4.120 -0.004 0.000 0.295 171 V C 0.719 176.764 176.094 -0.082 0.000 1.025 171 V CA -0.432 61.861 62.300 -0.011 0.000 0.859 171 V CB 1.358 33.237 31.823 0.093 0.000 0.988 171 V HN 0.927 nan 8.190 nan 0.000 0.431 172 G N 3.302 112.075 108.800 -0.045 0.000 2.928 172 G HA2 0.676 4.634 3.960 -0.004 0.000 0.163 172 G HA3 0.676 4.634 3.960 -0.004 0.000 0.163 172 G C -0.062 174.692 174.900 -0.244 0.000 1.573 172 G CA 0.355 45.374 45.100 -0.136 0.000 1.084 172 G HN 1.143 nan 8.290 nan 0.000 0.569 173 S N -2.801 112.798 115.700 -0.167 0.000 2.565 173 S HA 0.654 5.122 4.470 -0.004 0.000 0.274 173 S C -1.125 173.482 174.600 0.011 0.000 1.144 173 S CA -0.628 57.452 58.200 -0.199 0.000 0.849 173 S CB 1.574 64.484 63.200 -0.485 0.000 1.103 173 S HN 0.760 nan 8.310 nan 0.000 0.455 174 S N -0.409 115.282 115.700 -0.015 0.000 2.569 174 S HA 0.925 5.393 4.470 -0.004 0.000 0.280 174 S C 0.499 175.081 174.600 -0.029 0.000 1.111 174 S CA -0.108 58.079 58.200 -0.022 0.000 0.887 174 S CB 1.642 64.769 63.200 -0.120 0.000 1.095 174 S HN 2.232 nan 8.310 nan 0.000 0.476 175 G N 0.220 109.002 108.800 -0.031 0.000 2.507 175 G HA2 0.036 3.994 3.960 -0.004 0.000 0.205 175 G HA3 0.036 3.994 3.960 -0.004 0.000 0.205 175 G C 0.834 175.773 174.900 0.066 0.000 0.996 175 G CA 0.412 45.507 45.100 -0.009 0.000 0.776 175 G HN 0.944 nan 8.290 nan 0.000 0.532 176 A N 0.640 123.537 122.820 0.128 0.000 1.948 176 A HA 0.030 4.348 4.320 -0.004 0.000 0.220 176 A C 1.906 179.624 177.584 0.224 0.000 1.177 176 A CA 2.406 54.570 52.037 0.211 0.000 0.636 176 A CB -0.282 18.885 19.000 0.278 0.000 0.815 176 A HN 0.404 nan 8.150 nan 0.000 0.449 177 E N -0.616 119.690 120.200 0.177 0.000 2.409 177 E HA -0.024 4.323 4.350 -0.004 0.000 0.198 177 E C 0.952 177.639 176.600 0.144 0.000 1.024 177 E CA 0.432 56.920 56.400 0.146 0.000 0.861 177 E CB 0.017 29.785 29.700 0.113 0.000 0.788 177 E HN 0.465 nan 8.360 nan 0.000 0.521 178 L N -1.135 120.145 121.223 0.095 0.000 2.910 178 L HA 0.328 4.666 4.340 -0.004 0.000 0.252 178 L C 0.957 177.979 176.870 0.254 0.000 1.195 178 L CA 0.591 55.465 54.840 0.057 0.000 1.003 178 L CB -0.298 41.659 42.059 -0.170 0.000 1.328 178 L HN 0.227 nan 8.230 nan 0.000 0.540 179 G N 0.898 109.900 108.800 0.337 0.000 2.160 179 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.251 179 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.251 179 G C 0.298 175.266 174.900 0.115 0.000 1.008 179 G CA 0.262 45.547 45.100 0.308 0.000 0.724 179 G HN 0.166 nan 8.290 nan 0.000 0.514 180 V N 0.912 120.911 119.914 0.142 0.000 2.508 180 V HA 0.285 4.403 4.120 -0.004 0.000 0.281 180 V C 1.331 177.524 176.094 0.165 0.000 1.041 180 V CA -0.342 62.037 62.300 0.133 0.000 1.016 180 V CB 1.343 33.244 31.823 0.131 0.000 0.984 180 V HN 0.497 nan 8.190 nan 0.000 0.478 181 R N 3.781 124.384 120.500 0.172 0.000 2.316 181 R HA 0.345 4.682 4.340 -0.004 0.000 0.314 181 R C 0.553 177.083 176.300 0.383 0.000 1.069 181 R CA -0.082 56.160 56.100 0.237 0.000 0.959 181 R CB 0.495 30.915 30.300 0.200 0.000 0.987 181 R HN 0.911 nan 8.270 nan 0.000 0.446 182 G N 3.427 112.425 108.800 0.330 0.000 2.544 182 G HA2 0.249 4.207 3.960 -0.004 0.000 0.242 182 G HA3 0.249 4.207 3.960 -0.004 0.000 0.242 182 G C -1.229 173.836 174.900 0.275 0.000 1.247 182 G CA -0.177 45.077 45.100 0.256 0.000 0.840 182 G HN 0.728 nan 8.290 nan 0.000 0.578 183 Y N -1.365 118.874 120.300 -0.102 0.000 2.521 183 Y HA 0.536 5.085 4.550 -0.001 0.000 0.326 183 Y C -1.459 174.262 175.900 -0.299 0.000 1.176 183 Y CA -1.614 56.271 58.100 -0.359 0.000 1.079 183 Y CB 0.794 38.704 38.460 -0.916 0.000 1.341 183 Y HN 0.640 nan 8.280 nan 0.000 0.456 184 V N 3.265 123.029 119.914 -0.249 0.000 2.435 184 V HA 0.825 4.943 4.120 -0.004 0.000 0.290 184 V C -0.810 175.143 176.094 -0.236 0.000 1.030 184 V CA 0.004 62.135 62.300 -0.283 0.000 0.881 184 V CB 1.686 33.303 31.823 -0.344 0.000 0.983 184 V HN 1.021 nan 8.190 nan 0.000 0.445 185 T N 5.990 120.346 114.554 -0.330 0.000 2.863 185 T HA 0.802 5.150 4.350 -0.004 0.000 0.285 185 T C -0.443 173.759 174.700 -0.829 0.000 1.009 185 T CA -0.151 61.629 62.100 -0.534 0.000 0.989 185 T CB 1.641 70.290 68.868 -0.364 0.000 1.004 185 T HN 1.093 nan 8.240 nan 0.000 0.455 186 A N 2.464 124.481 122.820 -1.337 0.000 2.342 186 A HA 0.838 5.156 4.320 -0.004 0.000 0.323 186 A C -1.617 175.349 177.584 -1.030 0.000 1.125 186 A CA -0.649 50.642 52.037 -1.244 0.000 0.785 186 A CB 0.656 18.497 19.000 -1.931 0.000 1.221 186 A HN 0.777 nan 8.150 nan 0.000 0.463 187 Y N -0.046 119.955 120.300 -0.499 0.000 2.570 187 Y HA 0.454 5.002 4.550 -0.003 0.000 0.345 187 Y C 0.003 175.683 175.900 -0.366 0.000 1.014 187 Y CA -0.979 56.883 58.100 -0.396 0.000 1.063 187 Y CB 1.497 39.765 38.460 -0.321 0.000 1.272 187 Y HN 0.781 nan 8.280 nan 0.000 0.477 188 D N 0.430 120.707 120.400 -0.205 0.000 2.348 188 D HA 0.171 4.808 4.640 -0.004 0.000 0.253 188 D C 1.065 177.234 176.300 -0.219 0.000 1.161 188 D CA -0.098 53.760 54.000 -0.237 0.000 0.876 188 D CB 1.375 42.032 40.800 -0.239 0.000 1.160 188 D HN 0.450 nan 8.370 nan 0.000 0.459 189 V N 1.924 121.674 119.914 -0.272 0.000 2.568 189 V HA -0.225 3.893 4.120 -0.004 0.000 0.253 189 V C 1.651 177.776 176.094 0.053 0.000 1.072 189 V CA 1.322 63.516 62.300 -0.177 0.000 1.084 189 V CB -0.638 30.683 31.823 -0.836 0.000 0.676 189 V HN 0.462 nan 8.190 nan 0.000 0.469 190 K N 1.746 122.033 120.400 -0.189 0.000 2.056 190 K HA 0.030 4.348 4.320 -0.004 0.000 0.205 190 K C 2.527 179.072 176.600 -0.093 0.000 1.035 190 K CA 1.437 57.679 56.287 -0.075 0.000 0.955 190 K CB -0.391 32.029 32.500 -0.134 0.000 0.769 190 K HN 0.641 nan 8.250 nan 0.000 0.447 191 S N -0.301 115.227 115.700 -0.287 0.000 2.470 191 S HA 0.069 4.536 4.470 -0.004 0.000 0.225 191 S C 1.562 175.608 174.600 -0.924 0.000 1.006 191 S CA 0.591 58.541 58.200 -0.417 0.000 0.934 191 S CB 0.107 63.142 63.200 -0.274 0.000 0.778 191 S HN 0.502 nan 8.310 nan 0.000 0.517 192 G N 1.230 109.259 108.800 -1.285 0.000 2.148 192 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.254 192 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.254 192 G C -0.189 174.222 174.900 -0.816 0.000 0.981 192 G CA 0.357 44.194 45.100 -2.105 0.000 0.670 192 G HN 0.781 nan 8.290 nan 0.000 0.528 193 E N -0.043 119.868 120.200 -0.482 0.000 2.338 193 E HA 0.448 4.796 4.350 -0.004 0.000 0.272 193 E C 0.950 177.430 176.600 -0.199 0.000 1.029 193 E CA -0.734 55.514 56.400 -0.252 0.000 0.872 193 E CB 0.283 29.853 29.700 -0.217 0.000 1.015 193 E HN 0.378 nan 8.360 nan 0.000 0.417 194 M N 5.729 125.211 119.600 -0.196 0.000 2.227 194 M HA 0.062 4.539 4.480 -0.004 0.000 0.349 194 M C 0.572 176.680 176.300 -0.319 0.000 1.443 194 M CA -0.142 54.908 55.300 -0.416 0.000 1.110 194 M CB 0.523 32.885 32.600 -0.396 0.000 1.773 194 M HN 0.569 nan 8.290 nan 0.000 0.463 195 R N 4.998 125.262 120.500 -0.395 0.000 2.062 195 R HA 0.212 4.550 4.340 -0.004 0.000 0.218 195 R C 0.030 176.297 176.300 -0.054 0.000 1.161 195 R CA 1.150 57.132 56.100 -0.197 0.000 0.994 195 R CB 0.148 30.348 30.300 -0.167 0.000 0.888 195 R HN 0.882 nan 8.270 nan 0.000 0.442 196 W N -0.392 120.779 121.300 -0.216 0.000 3.003 196 W HA 0.642 5.298 4.660 -0.006 0.000 0.362 196 W C -0.976 175.419 176.519 -0.206 0.000 1.213 196 W CA -0.999 56.245 57.345 -0.168 0.000 1.157 196 W CB 1.080 30.471 29.460 -0.115 0.000 1.493 196 W HN -0.145 nan 8.180 nan 0.000 0.589 197 R N 0.873 121.550 120.500 0.295 0.000 2.563 197 R HA 0.550 4.888 4.340 -0.004 0.000 0.262 197 R C -2.028 174.370 176.300 0.164 0.000 1.128 197 R CA -0.260 55.900 56.100 0.100 0.000 0.969 197 R CB 1.655 31.891 30.300 -0.107 0.000 1.251 197 R HN 0.778 nan 8.270 nan 0.000 0.442 198 A N 4.647 127.528 122.820 0.101 0.000 2.343 198 A HA 0.681 4.999 4.320 -0.004 0.000 0.308 198 A C -1.257 176.270 177.584 -0.094 0.000 1.092 198 A CA -0.559 51.505 52.037 0.046 0.000 0.751 198 A CB 0.559 19.567 19.000 0.013 0.000 1.203 198 A HN 0.484 nan 8.150 nan 0.000 0.452 199 F N 1.115 121.091 119.950 0.043 0.000 2.368 199 F HA 0.520 5.046 4.527 -0.002 0.000 0.315 199 F C 1.459 177.289 175.800 0.050 0.000 1.145 199 F CA 0.506 58.564 58.000 0.098 0.000 1.095 199 F CB 1.439 40.504 39.000 0.108 0.000 1.286 199 F HN 0.600 nan 8.300 nan 0.000 0.530 200 A N -0.382 122.643 122.820 0.341 0.000 2.390 200 A HA 0.337 4.654 4.320 -0.004 0.000 0.232 200 A C 0.372 178.272 177.584 0.527 0.000 1.233 200 A CA 0.712 52.976 52.037 0.379 0.000 0.907 200 A CB -0.575 18.653 19.000 0.380 0.000 0.967 200 A HN 0.719 nan 8.150 nan 0.000 0.512 201 T N -5.326 109.483 114.554 0.425 0.000 2.841 201 T HA 0.676 5.023 4.350 -0.004 0.000 0.296 201 T C 0.319 175.089 174.700 0.115 0.000 1.166 201 T CA 0.159 62.458 62.100 0.331 0.000 1.007 201 T CB 1.260 70.260 68.868 0.222 0.000 1.253 201 T HN 1.956 nan 8.240 nan 0.000 0.511 202 G N 1.033 109.688 108.800 -0.241 0.000 2.508 202 G HA2 0.051 4.008 3.960 -0.004 0.000 0.220 202 G HA3 0.051 4.008 3.960 -0.004 0.000 0.220 202 G C -2.945 171.596 174.900 -0.599 0.000 1.287 202 G CA -0.401 44.109 45.100 -0.983 0.000 0.916 202 G HN 0.896 nan 8.290 nan 0.000 0.574 203 P HA 0.243 nan 4.420 nan 0.000 0.271 203 P C 0.034 177.252 177.300 -0.137 0.000 1.218 203 P CA 0.207 63.129 63.100 -0.297 0.000 0.780 203 P CB 0.601 32.143 31.700 -0.264 0.000 0.901 204 D N 1.797 122.151 120.400 -0.078 0.000 2.190 204 D HA -0.187 4.451 4.640 -0.004 0.000 0.200 204 D C 1.776 178.041 176.300 -0.058 0.000 0.992 204 D CA 1.399 55.368 54.000 -0.051 0.000 0.854 204 D CB -0.061 40.718 40.800 -0.035 0.000 0.936 204 D HN 0.562 nan 8.370 nan 0.000 0.462 205 E N 1.205 121.371 120.200 -0.056 0.000 2.106 205 E HA -0.177 4.171 4.350 -0.004 0.000 0.192 205 E C 1.631 178.224 176.600 -0.012 0.000 0.984 205 E CA 0.852 57.228 56.400 -0.039 0.000 0.806 205 E CB -0.589 29.088 29.700 -0.038 0.000 0.750 205 E HN 0.431 nan 8.360 nan 0.000 0.458 206 E N 0.249 120.438 120.200 -0.017 0.000 2.216 206 E HA -0.028 4.319 4.350 -0.004 0.000 0.192 206 E C 1.989 178.700 176.600 0.185 0.000 0.988 206 E CA 0.143 56.585 56.400 0.070 0.000 0.834 206 E CB -0.009 29.615 29.700 -0.126 0.000 0.772 206 E HN 0.066 nan 8.360 nan 0.000 0.479 207 L N 0.491 121.760 121.223 0.076 0.000 2.201 207 L HA -0.007 4.330 4.340 -0.004 0.000 0.212 207 L C 0.912 177.754 176.870 -0.046 0.000 1.105 207 L CA 1.022 55.894 54.840 0.054 0.000 0.775 207 L CB -0.339 41.736 42.059 0.027 0.000 0.913 207 L HN 0.223 nan 8.230 nan 0.000 0.440 208 L N 0.357 121.549 121.223 -0.051 0.000 3.571 208 L HA -0.233 4.105 4.340 -0.004 0.000 0.630 208 L C -0.798 175.968 176.870 -0.173 0.000 1.265 208 L CA -0.184 54.597 54.840 -0.097 0.000 0.998 208 L CB -0.736 41.270 42.059 -0.089 0.000 1.574 208 L HN 0.097 nan 8.230 nan 0.000 0.867 209 L N 1.308 122.415 121.223 -0.194 0.000 2.360 209 L HA 0.742 5.080 4.340 -0.004 0.000 0.271 209 L C 0.914 177.721 176.870 -0.106 0.000 1.057 209 L CA -0.279 54.410 54.840 -0.251 0.000 0.803 209 L CB 1.428 43.238 42.059 -0.414 0.000 1.207 209 L HN 0.459 nan 8.230 nan 0.000 0.445 210 A N 0.864 123.667 122.820 -0.028 0.000 2.322 210 A HA 0.141 4.459 4.320 -0.004 0.000 0.269 210 A C 1.080 178.695 177.584 0.051 0.000 1.094 210 A CA -0.330 51.709 52.037 0.003 0.000 0.807 210 A CB 0.432 19.442 19.000 0.017 0.000 1.047 210 A HN 0.953 nan 8.150 nan 0.000 0.487 211 E N 0.453 120.668 120.200 0.025 0.000 2.284 211 E HA -0.231 4.117 4.350 -0.004 0.000 0.200 211 E C 0.203 176.837 176.600 0.057 0.000 1.008 211 E CA 1.695 58.115 56.400 0.033 0.000 0.829 211 E CB 0.058 29.767 29.700 0.014 0.000 0.744 211 E HN 0.773 nan 8.360 nan 0.000 0.491 212 D N -0.566 119.875 120.400 0.068 0.000 2.788 212 D HA -0.048 4.589 4.640 -0.004 0.000 0.289 212 D C -0.205 176.147 176.300 0.085 0.000 1.340 212 D CA -0.637 53.399 54.000 0.061 0.000 0.831 212 D CB -0.771 40.046 40.800 0.027 0.000 1.103 212 D HN 0.016 nan 8.370 nan 0.000 0.476 213 F N 2.780 122.719 119.950 -0.018 0.000 2.604 213 F HA -0.012 4.513 4.527 -0.003 0.000 0.393 213 F C 1.158 176.954 175.800 -0.006 0.000 1.043 213 F CA 0.729 58.710 58.000 -0.031 0.000 1.227 213 F CB -0.305 38.657 39.000 -0.064 0.000 1.016 213 F HN 0.251 nan 8.300 nan 0.000 0.556 214 N N 2.362 120.648 118.700 -0.690 0.000 2.713 214 N HA -0.320 4.418 4.740 -0.004 0.000 0.251 214 N C 1.195 176.544 175.510 -0.268 0.000 1.117 214 N CA 0.227 52.934 53.050 -0.572 0.000 0.770 214 N CB -0.674 37.290 38.487 -0.873 0.000 1.137 214 N HN 0.767 nan 8.380 nan 0.000 0.566 215 A N 0.627 123.355 122.820 -0.153 0.000 1.917 215 A HA -0.135 4.183 4.320 -0.004 0.000 0.219 215 A C -0.230 177.292 177.584 -0.103 0.000 1.182 215 A CA 1.796 53.780 52.037 -0.089 0.000 0.633 215 A CB -1.088 17.884 19.000 -0.046 0.000 0.819 215 A HN 0.320 nan 8.150 nan 0.000 0.448 216 P HA -0.050 nan 4.420 nan 0.000 0.218 216 P C 0.017 177.214 177.300 -0.172 0.000 1.149 216 P CA 0.987 64.007 63.100 -0.133 0.000 0.817 216 P CB 0.062 31.677 31.700 -0.143 0.000 0.785 217 N N -1.585 116.957 118.700 -0.263 0.000 2.752 217 N HA 0.158 4.896 4.740 -0.004 0.000 0.260 217 N C -2.353 172.919 175.510 -0.396 0.000 1.562 217 N CA -1.063 51.731 53.050 -0.427 0.000 0.788 217 N CB 1.375 39.196 38.487 -1.111 0.000 1.192 217 N HN 0.021 nan 8.380 nan 0.000 0.503 218 P HA -0.181 nan 4.420 nan 0.000 0.218 218 P C 1.370 178.681 177.300 0.019 0.000 1.148 218 P CA 1.310 64.387 63.100 -0.038 0.000 0.822 218 P CB -0.020 31.685 31.700 0.009 0.000 0.784 219 H N -2.627 116.380 119.070 -0.105 0.000 2.545 219 H HA -0.080 4.474 4.556 -0.004 0.000 0.282 219 H C 1.550 176.969 175.328 0.150 0.000 1.020 219 H CA 0.847 56.891 56.048 -0.006 0.000 1.243 219 H CB -1.539 28.202 29.762 -0.035 0.000 1.377 219 H HN 0.341 nan 8.280 nan 0.000 0.581 220 Y N 1.514 121.636 120.300 -0.296 0.000 2.373 220 Y HA 0.136 4.683 4.550 -0.004 0.000 0.293 220 Y C 1.438 177.396 175.900 0.097 0.000 1.129 220 Y CA 0.069 58.102 58.100 -0.112 0.000 1.226 220 Y CB 0.540 38.936 38.460 -0.107 0.000 1.000 220 Y HN 0.532 nan 8.280 nan 0.000 0.549 221 G N -0.167 108.793 108.800 0.265 0.000 2.406 221 G HA2 0.007 3.964 3.960 -0.004 0.000 0.680 221 G HA3 0.007 3.964 3.960 -0.004 0.000 0.680 221 G C -1.028 174.099 174.900 0.378 0.000 1.338 221 G CA -0.305 44.982 45.100 0.311 0.000 0.941 221 G HN 0.148 nan 8.290 nan 0.000 0.633 222 Q N -0.656 119.390 119.800 0.410 0.000 2.209 222 Q HA 0.452 4.789 4.340 -0.004 0.000 0.201 222 Q C 0.086 176.385 176.000 0.498 0.000 0.732 222 Q CA -0.427 55.637 55.803 0.435 0.000 0.555 222 Q CB 0.535 29.405 28.738 0.219 0.000 2.685 222 Q HN 0.541 nan 8.270 nan 0.000 0.224 223 K N 1.601 122.180 120.400 0.299 0.000 2.218 223 K HA 0.256 4.574 4.320 -0.004 0.000 0.276 223 K C -0.532 176.174 176.600 0.177 0.000 1.022 223 K CA 0.124 56.542 56.287 0.218 0.000 0.946 223 K CB 0.512 33.093 32.500 0.136 0.000 1.000 223 K HN 0.452 nan 8.250 nan 0.000 0.468 224 N N 0.960 119.746 118.700 0.143 0.000 2.828 224 N HA -0.217 4.521 4.740 -0.004 0.000 0.248 224 N C 0.576 176.144 175.510 0.097 0.000 1.044 224 N CA 0.654 53.756 53.050 0.086 0.000 0.851 224 N CB -1.069 37.445 38.487 0.045 0.000 1.136 224 N HN 0.553 nan 8.380 nan 0.000 0.572 225 L N -0.337 120.994 121.223 0.180 0.000 2.291 225 L HA -0.019 4.319 4.340 -0.004 0.000 0.214 225 L C 2.343 179.217 176.870 0.007 0.000 1.120 225 L CA 1.451 56.320 54.840 0.049 0.000 0.799 225 L CB -0.309 41.726 42.059 -0.041 0.000 0.925 225 L HN 0.243 nan 8.230 nan 0.000 0.446 226 G N -0.847 108.041 108.800 0.148 0.000 2.848 226 G HA2 -0.004 3.954 3.960 -0.004 0.000 0.208 226 G HA3 -0.004 3.954 3.960 -0.004 0.000 0.208 226 G C 1.216 176.137 174.900 0.037 0.000 1.152 226 G CA 0.101 45.314 45.100 0.188 0.000 0.789 226 G HN 0.174 nan 8.290 nan 0.000 0.531 227 L N -1.179 120.035 121.223 -0.016 0.000 2.854 227 L HA 0.369 4.707 4.340 -0.004 0.000 0.249 227 L C 2.058 178.968 176.870 0.067 0.000 1.091 227 L CA 0.610 55.360 54.840 -0.149 0.000 0.935 227 L CB 0.331 42.235 42.059 -0.258 0.000 1.367 227 L HN 0.137 nan 8.230 nan 0.000 0.524 228 E N -1.192 119.049 120.200 0.069 0.000 2.400 228 E HA 0.002 4.350 4.350 -0.004 0.000 0.195 228 E C 0.975 177.595 176.600 0.034 0.000 1.012 228 E CA 0.995 57.428 56.400 0.055 0.000 0.875 228 E CB 0.274 29.988 29.700 0.022 0.000 0.859 228 E HN 0.447 nan 8.360 nan 0.000 0.498 229 T N -1.882 112.679 114.554 0.013 0.000 3.188 229 T HA 0.101 4.449 4.350 -0.004 0.000 0.250 229 T C -0.182 174.344 174.700 -0.290 0.000 1.077 229 T CA -0.383 61.613 62.100 -0.173 0.000 0.967 229 T CB -0.275 68.404 68.868 -0.316 0.000 1.006 229 T HN 0.023 nan 8.240 nan 0.000 0.552 230 W N 0.761 122.079 121.300 0.030 0.000 2.950 230 W HA 0.580 5.239 4.660 -0.002 0.000 0.340 230 W C -0.327 176.254 176.519 0.103 0.000 1.139 230 W CA -1.106 56.300 57.345 0.102 0.000 1.188 230 W CB 1.450 31.043 29.460 0.222 0.000 1.426 230 W HN -0.022 nan 8.180 nan 0.000 0.531 231 E N 1.536 121.950 120.200 0.357 0.000 2.146 231 E HA 0.466 4.814 4.350 -0.004 0.000 0.282 231 E C 0.921 177.673 176.600 0.254 0.000 0.989 231 E CA 0.606 57.144 56.400 0.229 0.000 0.799 231 E CB 0.688 30.478 29.700 0.149 0.000 1.088 231 E HN 0.653 nan 8.360 nan 0.000 0.397 232 G N 5.090 114.019 108.800 0.215 0.000 2.611 232 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.301 232 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.301 232 G C 0.297 175.351 174.900 0.256 0.000 1.233 232 G CA 0.412 45.625 45.100 0.189 0.000 0.993 232 G HN 0.703 nan 8.290 nan 0.000 0.553 233 D N 1.558 121.993 120.400 0.058 0.000 2.358 233 D HA 0.502 5.139 4.640 -0.004 0.000 0.224 233 D C 2.154 178.143 176.300 -0.517 0.000 1.123 233 D CA 1.085 54.917 54.000 -0.280 0.000 0.833 233 D CB -0.154 40.453 40.800 -0.320 0.000 0.946 233 D HN 0.747 nan 8.370 nan 0.000 0.505 234 A N 1.149 123.898 122.820 -0.119 0.000 1.986 234 A HA -0.178 4.139 4.320 -0.004 0.000 0.220 234 A C 1.935 179.257 177.584 -0.436 0.000 1.171 234 A CA 1.040 53.046 52.037 -0.052 0.000 0.640 234 A CB -1.062 18.168 19.000 0.384 0.000 0.811 234 A HN 0.590 nan 8.150 nan 0.000 0.451 235 W N 0.001 120.861 121.300 -0.732 0.000 2.468 235 W HA -0.041 4.615 4.660 -0.007 0.000 0.262 235 W C 0.983 177.085 176.519 -0.694 0.000 1.241 235 W CA 0.987 57.493 57.345 -1.398 0.000 1.232 235 W CB -0.652 28.004 29.460 -1.339 0.000 1.124 235 W HN 0.272 nan 8.180 nan 0.000 0.597 236 K N 1.594 121.235 120.400 -1.266 0.000 2.442 236 K HA -0.049 4.268 4.320 -0.004 0.000 0.198 236 K C 1.311 177.579 176.600 -0.552 0.000 1.042 236 K CA 1.290 56.965 56.287 -1.021 0.000 0.958 236 K CB -0.202 31.657 32.500 -1.069 0.000 0.766 236 K HN 0.444 nan 8.250 nan 0.000 0.474 237 I N -5.099 115.176 120.570 -0.491 0.000 3.114 237 I HA 0.284 4.452 4.170 -0.004 0.000 0.326 237 I C 0.843 176.883 176.117 -0.128 0.000 1.510 237 I CA -0.474 60.611 61.300 -0.358 0.000 0.918 237 I CB 0.687 38.271 38.000 -0.693 0.000 1.561 237 I HN -0.185 nan 8.210 nan 0.000 0.565 238 G N 1.050 109.741 108.800 -0.181 0.000 2.464 238 G HA2 0.421 4.379 3.960 -0.004 0.000 0.217 238 G HA3 0.421 4.379 3.960 -0.004 0.000 0.217 238 G C 0.928 175.997 174.900 0.281 0.000 1.138 238 G CA 0.850 45.948 45.100 -0.003 0.000 0.793 238 G HN 0.918 nan 8.290 nan 0.000 0.539 239 G N -0.884 108.048 108.800 0.219 0.000 2.513 239 G HA2 0.341 4.299 3.960 -0.004 0.000 0.227 239 G HA3 0.341 4.299 3.960 -0.004 0.000 0.227 239 G C 1.067 176.150 174.900 0.306 0.000 1.176 239 G CA 1.038 46.300 45.100 0.269 0.000 0.967 239 G HN 1.896 nan 8.290 nan 0.000 0.587 240 G N -1.498 107.495 108.800 0.322 0.000 2.143 240 G HA2 0.152 4.110 3.960 -0.004 0.000 0.248 240 G HA3 0.152 4.110 3.960 -0.004 0.000 0.248 240 G C 0.917 175.990 174.900 0.288 0.000 0.991 240 G CA 1.584 46.885 45.100 0.335 0.000 0.689 240 G HN 2.691 nan 8.290 nan 0.000 0.522 241 T N 0.095 114.813 114.554 0.273 0.000 2.928 241 T HA 0.402 4.750 4.350 -0.004 0.000 0.305 241 T C 0.359 175.199 174.700 0.234 0.000 1.035 241 T CA 0.188 62.423 62.100 0.225 0.000 1.145 241 T CB 1.202 70.220 68.868 0.250 0.000 0.963 241 T HN 0.843 nan 8.240 nan 0.000 0.545 242 N N 3.679 122.438 118.700 0.098 0.000 2.469 242 N HA 0.129 4.866 4.740 -0.004 0.000 0.253 242 N C 0.019 175.494 175.510 -0.059 0.000 0.970 242 N CA -1.129 51.909 53.050 -0.020 0.000 0.940 242 N CB 0.919 39.398 38.487 -0.015 0.000 1.128 242 N HN 1.035 nan 8.380 nan 0.000 0.503 243 W N 1.694 122.928 121.300 -0.109 0.000 2.653 243 W HA 0.451 5.108 4.660 -0.004 0.000 0.391 243 W C -0.128 176.202 176.519 -0.315 0.000 0.962 243 W CA -0.772 56.464 57.345 -0.181 0.000 1.900 243 W CB -0.680 28.717 29.460 -0.105 0.000 1.176 243 W HN 0.391 nan 8.180 nan 0.000 0.582 244 G N 1.640 110.031 108.800 -0.681 0.000 3.372 244 G HA2 0.392 4.350 3.960 -0.004 0.000 0.178 244 G HA3 0.392 4.350 3.960 -0.004 0.000 0.178 244 G C -1.304 173.033 174.900 -0.939 0.000 1.817 244 G CA -0.062 44.542 45.100 -0.827 0.000 0.996 244 G HN 0.136 nan 8.290 nan 0.000 0.559 245 W N -2.252 118.876 121.300 -0.287 0.000 2.975 245 W HA 0.709 5.367 4.660 -0.003 0.000 0.342 245 W C -1.396 174.871 176.519 -0.421 0.000 1.168 245 W CA -0.948 56.215 57.345 -0.303 0.000 1.141 245 W CB 0.984 30.421 29.460 -0.039 0.000 1.445 245 W HN 0.301 nan 8.180 nan 0.000 0.560 246 Y N 0.661 121.013 120.300 0.088 0.000 2.602 246 Y HA 0.843 5.390 4.550 -0.004 0.000 0.330 246 Y C 0.315 176.289 175.900 0.123 0.000 1.114 246 Y CA -1.630 56.432 58.100 -0.065 0.000 1.182 246 Y CB 1.603 39.627 38.460 -0.726 0.000 1.305 246 Y HN 0.502 nan 8.280 nan 0.000 0.502 247 A N 0.710 123.868 122.820 0.563 0.000 2.572 247 A HA 0.743 5.061 4.320 -0.004 0.000 0.295 247 A C -2.519 175.600 177.584 0.892 0.000 1.072 247 A CA -0.680 51.764 52.037 0.678 0.000 0.691 247 A CB 1.641 20.955 19.000 0.524 0.000 1.291 247 A HN 0.665 nan 8.150 nan 0.000 0.404 248 Y N 0.984 121.673 120.300 0.648 0.000 2.399 248 Y HA 0.542 5.090 4.550 -0.004 0.000 0.327 248 Y C -1.728 174.365 175.900 0.322 0.000 1.111 248 Y CA -1.087 57.274 58.100 0.434 0.000 1.047 248 Y CB 1.967 40.521 38.460 0.156 0.000 1.259 248 Y HN 0.659 nan 8.280 nan 0.000 0.434 249 D N 8.582 128.828 120.400 -0.256 0.000 2.472 249 D HA 0.357 4.995 4.640 -0.004 0.000 0.234 249 D C -2.002 173.818 176.300 -0.801 0.000 1.088 249 D CA -2.543 51.270 54.000 -0.311 0.000 0.882 249 D CB 1.875 42.715 40.800 0.068 0.000 1.037 249 D HN 0.371 nan 8.370 nan 0.000 0.520 250 P HA -0.134 nan 4.420 nan 0.000 0.228 250 P C 1.071 178.248 177.300 -0.205 0.000 1.151 250 P CA 0.627 63.354 63.100 -0.622 0.000 0.770 250 P CB 0.717 32.279 31.700 -0.229 0.000 0.786 251 E N 0.725 120.833 120.200 -0.154 0.000 2.017 251 E HA -0.127 4.221 4.350 -0.004 0.000 0.193 251 E C 1.709 178.290 176.600 -0.031 0.000 0.997 251 E CA 1.813 58.182 56.400 -0.051 0.000 0.804 251 E CB -0.233 29.453 29.700 -0.023 0.000 0.757 251 E HN 0.128 nan 8.360 nan 0.000 0.448 252 V N -1.748 118.145 119.914 -0.034 0.000 3.596 252 V HA 0.144 4.262 4.120 -0.004 0.000 0.289 252 V C 0.185 176.278 176.094 -0.001 0.000 1.336 252 V CA 0.734 63.036 62.300 0.003 0.000 1.137 252 V CB -0.261 31.590 31.823 0.046 0.000 0.966 252 V HN 0.374 nan 8.190 nan 0.000 0.428 253 D N 0.103 120.483 120.400 -0.034 0.000 2.708 253 D HA -0.210 4.428 4.640 -0.004 0.000 0.236 253 D C -0.416 175.982 176.300 0.164 0.000 1.146 253 D CA 1.029 55.084 54.000 0.091 0.000 0.662 253 D CB -1.386 39.484 40.800 0.117 0.000 1.059 253 D HN 0.662 nan 8.370 nan 0.000 0.428 254 L N 0.683 121.931 121.223 0.042 0.000 2.362 254 L HA 0.637 4.975 4.340 -0.004 0.000 0.271 254 L C 0.308 177.088 176.870 -0.151 0.000 1.002 254 L CA -1.355 53.419 54.840 -0.112 0.000 0.818 254 L CB 1.347 43.252 42.059 -0.257 0.000 1.298 254 L HN 0.088 nan 8.230 nan 0.000 0.420 255 F N 0.640 120.449 119.950 -0.236 0.000 2.523 255 F HA 0.798 5.323 4.527 -0.005 0.000 0.329 255 F C -1.293 174.223 175.800 -0.473 0.000 1.061 255 F CA -1.097 56.815 58.000 -0.147 0.000 0.967 255 F CB 0.956 40.015 39.000 0.098 0.000 1.218 255 F HN 0.160 nan 8.300 nan 0.000 0.480 256 Y N 1.240 121.855 120.300 0.525 0.000 2.512 256 Y HA 0.666 5.214 4.550 -0.003 0.000 0.348 256 Y C -0.927 175.282 175.900 0.516 0.000 0.990 256 Y CA -1.624 56.665 58.100 0.315 0.000 1.033 256 Y CB 1.657 40.214 38.460 0.162 0.000 1.259 256 Y HN 0.784 nan 8.280 nan 0.000 0.461 257 Y N -1.447 119.078 120.300 0.376 0.000 2.641 257 Y HA 0.817 5.365 4.550 -0.004 0.000 0.333 257 Y C -0.939 175.068 175.900 0.178 0.000 1.174 257 Y CA -1.956 56.284 58.100 0.232 0.000 1.057 257 Y CB 1.079 39.724 38.460 0.309 0.000 1.322 257 Y HN 0.835 nan 8.280 nan 0.000 0.457 258 G N 1.413 110.289 108.800 0.128 0.000 2.372 258 G HA2 0.500 4.458 3.960 -0.004 0.000 0.323 258 G HA3 0.500 4.458 3.960 -0.004 0.000 0.323 258 G C -0.867 174.177 174.900 0.240 0.000 1.152 258 G CA -0.622 44.530 45.100 0.087 0.000 0.906 258 G HN 1.027 nan 8.290 nan 0.000 0.460 259 S N 1.643 117.552 115.700 0.348 0.000 2.565 259 S HA 0.630 5.097 4.470 -0.004 0.000 0.276 259 S C 1.008 175.758 174.600 0.249 0.000 1.326 259 S CA -0.094 58.337 58.200 0.384 0.000 1.045 259 S CB 1.506 65.085 63.200 0.631 0.000 0.918 259 S HN 0.926 nan 8.310 nan 0.000 0.505 260 G N 2.040 110.974 108.800 0.224 0.000 2.583 260 G HA2 0.208 4.166 3.960 -0.004 0.000 0.275 260 G HA3 0.208 4.166 3.960 -0.004 0.000 0.275 260 G C 0.298 175.346 174.900 0.246 0.000 1.342 260 G CA -0.798 44.440 45.100 0.231 0.000 1.030 260 G HN 0.971 nan 8.290 nan 0.000 0.520 261 N N 0.500 119.349 118.700 0.249 0.000 2.424 261 N HA 0.261 4.999 4.740 -0.004 0.000 0.257 261 N C -2.744 172.895 175.510 0.214 0.000 1.250 261 N CA -1.106 52.049 53.050 0.174 0.000 0.946 261 N CB 1.419 39.968 38.487 0.104 0.000 1.175 261 N HN 0.206 nan 8.380 nan 0.000 0.477 262 P HA 0.284 nan 4.420 nan 0.000 0.286 262 P C -1.237 176.206 177.300 0.238 0.000 1.261 262 P CA -0.500 62.758 63.100 0.264 0.000 0.821 262 P CB 1.301 33.107 31.700 0.176 0.000 1.013 263 A N 4.355 127.360 122.820 0.308 0.000 2.324 263 A HA 0.750 5.068 4.320 -0.004 0.000 0.330 263 A C -2.263 175.425 177.584 0.172 0.000 1.165 263 A CA -1.894 50.279 52.037 0.227 0.000 0.813 263 A CB 0.485 19.664 19.000 0.298 0.000 1.197 263 A HN 0.412 nan 8.150 nan 0.000 0.484 264 P HA 0.209 nan 4.420 nan 0.000 0.317 264 P C -0.034 177.285 177.300 0.031 0.000 1.307 264 P CA -0.333 62.513 63.100 -0.423 0.000 0.749 264 P CB 0.508 31.459 31.700 -1.249 0.000 1.377 265 W N -1.327 119.827 121.300 -0.242 0.000 2.584 265 W HA 0.086 4.743 4.660 -0.004 0.000 0.264 265 W C 1.115 177.652 176.519 0.030 0.000 1.264 265 W CA 0.344 57.685 57.345 -0.007 0.000 1.306 265 W CB -1.619 27.872 29.460 0.052 0.000 1.110 265 W HN 0.242 nan 8.180 nan 0.000 0.606 266 N N 2.205 120.944 118.700 0.066 0.000 2.406 266 N HA -0.070 4.668 4.740 -0.004 0.000 0.274 266 N C 1.181 176.676 175.510 -0.026 0.000 1.249 266 N CA 0.599 53.656 53.050 0.013 0.000 0.951 266 N CB 0.770 39.184 38.487 -0.122 0.000 1.241 266 N HN 0.310 nan 8.380 nan 0.000 0.485 267 E N 1.938 122.093 120.200 -0.076 0.000 2.110 267 E HA -0.143 4.205 4.350 -0.004 0.000 0.193 267 E C 1.085 177.688 176.600 0.005 0.000 0.988 267 E CA 1.695 57.991 56.400 -0.174 0.000 0.804 267 E CB -0.614 28.855 29.700 -0.385 0.000 0.745 267 E HN 0.479 nan 8.360 nan 0.000 0.458 268 T N 0.606 115.174 114.554 0.022 0.000 2.897 268 T HA -0.074 4.274 4.350 -0.004 0.000 0.271 268 T C 1.561 176.297 174.700 0.060 0.000 1.084 268 T CA 1.546 63.675 62.100 0.049 0.000 1.123 268 T CB -0.237 68.658 68.868 0.046 0.000 0.865 268 T HN 0.211 nan 8.240 nan 0.000 0.496 269 M N 0.987 120.623 119.600 0.061 0.000 2.595 269 M HA 0.098 4.576 4.480 -0.004 0.000 0.248 269 M C 0.704 177.082 176.300 0.130 0.000 1.119 269 M CA 0.673 56.029 55.300 0.093 0.000 1.079 269 M CB 0.182 32.840 32.600 0.097 0.000 1.472 269 M HN 0.208 nan 8.290 nan 0.000 0.501 270 R N 0.430 121.001 120.500 0.119 0.000 2.687 270 R HA 0.381 4.719 4.340 -0.004 0.000 0.264 270 R C -3.080 173.268 176.300 0.079 0.000 1.715 270 R CA -1.460 54.726 56.100 0.144 0.000 1.633 270 R CB -0.156 30.254 30.300 0.184 0.000 1.353 270 R HN -0.116 nan 8.270 nan 0.000 0.653 271 P HA 0.317 nan 4.420 nan 0.000 0.271 271 P C 0.187 177.390 177.300 -0.162 0.000 1.218 271 P CA 0.698 63.742 63.100 -0.094 0.000 0.780 271 P CB 1.438 33.091 31.700 -0.079 0.000 0.901 272 G N 2.066 110.694 108.800 -0.288 0.000 2.392 272 G HA2 -0.117 3.841 3.960 -0.004 0.000 0.677 272 G HA3 -0.117 3.841 3.960 -0.004 0.000 0.677 272 G C 0.003 174.717 174.900 -0.310 0.000 1.334 272 G CA -0.473 44.452 45.100 -0.292 0.000 0.961 272 G HN 0.337 nan 8.290 nan 0.000 0.616 273 D N 0.528 120.740 120.400 -0.313 0.000 2.264 273 D HA -0.006 4.631 4.640 -0.004 0.000 0.208 273 D C 1.437 177.498 176.300 -0.398 0.000 0.966 273 D CA 1.301 55.134 54.000 -0.278 0.000 0.864 273 D CB -0.063 40.570 40.800 -0.278 0.000 0.933 273 D HN 0.576 nan 8.370 nan 0.000 0.499 274 N N 0.436 118.706 118.700 -0.717 0.000 2.754 274 N HA -0.187 4.551 4.740 -0.004 0.000 0.248 274 N C -0.524 174.784 175.510 -0.337 0.000 1.093 274 N CA 0.563 52.943 53.050 -1.118 0.000 0.699 274 N CB -1.327 36.617 38.487 -0.905 0.000 1.016 274 N HN 0.383 nan 8.380 nan 0.000 0.552 275 K N -0.622 119.593 120.400 -0.308 0.000 2.258 275 K HA 0.099 4.417 4.320 -0.004 0.000 0.264 275 K C 0.222 176.970 176.600 0.246 0.000 1.007 275 K CA 0.099 56.196 56.287 -0.317 0.000 0.941 275 K CB 0.416 32.157 32.500 -1.265 0.000 0.966 275 K HN 0.167 nan 8.250 nan 0.000 0.480 276 W N 2.344 123.901 121.300 0.428 0.000 1.844 276 W HA 0.103 4.759 4.660 -0.006 0.000 0.310 276 W C 0.230 176.976 176.519 0.378 0.000 0.760 276 W CA -0.492 57.053 57.345 0.332 0.000 2.103 276 W CB 0.223 29.925 29.460 0.403 0.000 2.217 276 W HN 0.498 nan 8.180 nan 0.000 0.408 277 T N -2.191 112.606 114.554 0.404 0.000 2.874 277 T HA 0.344 4.692 4.350 -0.004 0.000 0.281 277 T C 0.992 175.816 174.700 0.205 0.000 0.994 277 T CA -0.449 61.858 62.100 0.345 0.000 1.015 277 T CB 1.053 70.096 68.868 0.293 0.000 1.028 277 T HN 0.190 nan 8.240 nan 0.000 0.523 278 M N -1.389 118.321 119.600 0.185 0.000 2.360 278 M HA -0.152 4.325 4.480 -0.004 0.000 0.202 278 M C 0.053 176.358 176.300 0.009 0.000 0.390 278 M CA 0.657 56.010 55.300 0.089 0.000 0.470 278 M CB -3.113 29.504 32.600 0.028 0.000 1.637 278 M HN 1.137 nan 8.290 nan 0.000 0.885 279 A N 0.223 123.080 122.820 0.062 0.000 2.384 279 A HA 0.940 5.258 4.320 -0.004 0.000 0.312 279 A C -0.016 177.434 177.584 -0.224 0.000 1.113 279 A CA -0.761 51.184 52.037 -0.154 0.000 0.779 279 A CB 1.510 20.359 19.000 -0.251 0.000 1.307 279 A HN 0.389 nan 8.150 nan 0.000 0.436 280 I N 0.646 121.013 120.570 -0.338 0.000 2.336 280 I HA 0.311 4.479 4.170 -0.004 0.000 0.292 280 I C -1.076 174.765 176.117 -0.461 0.000 0.991 280 I CA -0.102 61.028 61.300 -0.284 0.000 1.227 280 I CB 1.063 38.977 38.000 -0.142 0.000 1.366 280 I HN 0.658 nan 8.210 nan 0.000 0.466 281 W N 3.791 124.790 121.300 -0.502 0.000 2.627 281 W HA 0.660 5.317 4.660 -0.005 0.000 0.339 281 W C 0.284 176.340 176.519 -0.771 0.000 1.058 281 W CA -0.749 56.180 57.345 -0.694 0.000 1.223 281 W CB 1.940 30.816 29.460 -0.973 0.000 1.389 281 W HN 0.441 nan 8.180 nan 0.000 0.541 282 G N 2.580 110.853 108.800 -0.878 0.000 2.728 282 G HA2 0.687 4.644 3.960 -0.004 0.000 0.296 282 G HA3 0.687 4.644 3.960 -0.004 0.000 0.296 282 G C -0.951 173.531 174.900 -0.696 0.000 1.401 282 G CA -0.813 43.666 45.100 -1.036 0.000 1.007 282 G HN 0.393 nan 8.290 nan 0.000 0.527 283 R N 1.232 121.242 120.500 -0.817 0.000 2.854 283 R HA 0.368 4.706 4.340 -0.004 0.000 0.271 283 R C -0.520 175.384 176.300 -0.660 0.000 0.996 283 R CA -0.894 54.770 56.100 -0.727 0.000 0.961 283 R CB 2.432 32.231 30.300 -0.835 0.000 1.182 283 R HN 0.494 nan 8.270 nan 0.000 0.479 284 E N 0.896 120.855 120.200 -0.402 0.000 2.316 284 E HA 0.076 4.423 4.350 -0.004 0.000 0.275 284 E C 0.416 176.955 176.600 -0.101 0.000 1.029 284 E CA -0.089 56.185 56.400 -0.210 0.000 0.871 284 E CB 1.394 30.988 29.700 -0.177 0.000 1.022 284 E HN 0.694 nan 8.360 nan 0.000 0.418 285 A N 3.144 126.061 122.820 0.162 0.000 1.972 285 A HA -0.178 4.139 4.320 -0.004 0.000 0.219 285 A C 2.156 179.875 177.584 0.226 0.000 1.169 285 A CA 2.010 54.255 52.037 0.347 0.000 0.635 285 A CB -0.584 18.540 19.000 0.205 0.000 0.810 285 A HN 0.719 nan 8.150 nan 0.000 0.446 286 T N -3.375 111.227 114.554 0.080 0.000 3.014 286 T HA -0.046 4.301 4.350 -0.004 0.000 0.263 286 T C 1.649 176.310 174.700 -0.064 0.000 1.078 286 T CA 1.809 63.953 62.100 0.073 0.000 1.135 286 T CB -0.469 68.424 68.868 0.042 0.000 0.895 286 T HN 0.581 nan 8.240 nan 0.000 0.480 287 T N -2.838 111.510 114.554 -0.343 0.000 2.999 287 T HA 0.515 4.863 4.350 -0.004 0.000 0.247 287 T C 1.992 175.926 174.700 -1.277 0.000 1.012 287 T CA 0.731 62.493 62.100 -0.562 0.000 1.048 287 T CB -0.138 68.543 68.868 -0.312 0.000 1.020 287 T HN 0.846 nan 8.240 nan 0.000 0.478 288 G N 1.632 109.619 108.800 -1.355 0.000 2.176 288 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.253 288 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.253 288 G C -0.211 174.227 174.900 -0.770 0.000 0.979 288 G CA 0.043 44.108 45.100 -1.724 0.000 0.641 288 G HN 0.664 nan 8.290 nan 0.000 0.530 289 E N 0.932 120.813 120.200 -0.530 0.000 2.344 289 E HA 0.481 4.829 4.350 -0.004 0.000 0.270 289 E C 0.775 177.225 176.600 -0.250 0.000 1.021 289 E CA 0.201 56.415 56.400 -0.309 0.000 0.887 289 E CB 0.999 30.570 29.700 -0.215 0.000 0.997 289 E HN 0.638 nan 8.360 nan 0.000 0.429 290 A N 3.712 126.428 122.820 -0.174 0.000 2.450 290 A HA 0.054 4.372 4.320 -0.004 0.000 0.255 290 A C 0.828 178.459 177.584 0.079 0.000 1.096 290 A CA -0.205 51.791 52.037 -0.068 0.000 0.778 290 A CB 0.460 19.477 19.000 0.028 0.000 1.031 290 A HN 0.490 nan 8.150 nan 0.000 0.494 291 K N 0.975 121.388 120.400 0.022 0.000 2.308 291 K HA 0.206 4.524 4.320 -0.004 0.000 0.197 291 K C -0.295 176.437 176.600 0.220 0.000 1.049 291 K CA 0.911 57.272 56.287 0.122 0.000 0.991 291 K CB -0.057 32.510 32.500 0.112 0.000 0.836 291 K HN 0.808 nan 8.250 nan 0.000 0.500 292 F N -2.030 117.942 119.950 0.036 0.000 2.741 292 F HA 0.650 5.175 4.527 -0.003 0.000 0.311 292 F C -1.978 173.752 175.800 -0.115 0.000 1.149 292 F CA -1.585 56.324 58.000 -0.150 0.000 0.930 292 F CB 1.083 40.017 39.000 -0.110 0.000 1.312 292 F HN -0.189 nan 8.300 nan 0.000 0.450 293 A N 1.836 124.605 122.820 -0.085 0.000 2.555 293 A HA 0.634 4.952 4.320 -0.004 0.000 0.297 293 A C -2.732 174.712 177.584 -0.233 0.000 1.060 293 A CA -0.597 51.176 52.037 -0.440 0.000 0.710 293 A CB 1.067 19.405 19.000 -1.104 0.000 1.282 293 A HN 1.427 nan 8.150 nan 0.000 0.399 294 Y N 1.553 121.601 120.300 -0.421 0.000 2.361 294 Y HA 0.620 5.168 4.550 -0.004 0.000 0.337 294 Y C -0.123 175.585 175.900 -0.320 0.000 0.965 294 Y CA -0.459 57.316 58.100 -0.541 0.000 1.091 294 Y CB 1.881 39.890 38.460 -0.752 0.000 1.182 294 Y HN 0.758 nan 8.280 nan 0.000 0.450 295 Q N 6.062 125.380 119.800 -0.804 0.000 2.360 295 Q HA 0.269 4.606 4.340 -0.004 0.000 0.254 295 Q C 0.003 175.421 176.000 -0.970 0.000 0.975 295 Q CA -0.332 55.102 55.803 -0.616 0.000 0.912 295 Q CB 1.035 29.557 28.738 -0.361 0.000 1.212 295 Q HN 0.915 nan 8.270 nan 0.000 0.452 296 K N 1.574 121.560 120.400 -0.689 0.000 2.103 296 K HA 0.013 4.331 4.320 -0.004 0.000 0.204 296 K C 0.063 176.631 176.600 -0.052 0.000 1.052 296 K CA 1.040 57.054 56.287 -0.454 0.000 0.945 296 K CB 0.422 32.688 32.500 -0.389 0.000 0.722 296 K HN 0.406 nan 8.250 nan 0.000 0.443 297 T N 3.357 117.894 114.554 -0.029 0.000 3.327 297 T HA 0.191 4.539 4.350 -0.004 0.000 0.373 297 T C -2.732 171.976 174.700 0.013 0.000 1.589 297 T CA -1.461 60.697 62.100 0.097 0.000 1.497 297 T CB 1.357 70.271 68.868 0.077 0.000 1.032 297 T HN -0.009 nan 8.240 nan 0.000 0.640 298 P HA 0.059 nan 4.420 nan 0.000 0.268 298 P C 0.039 177.341 177.300 0.002 0.000 1.205 298 P CA 0.194 63.258 63.100 -0.060 0.000 0.771 298 P CB 0.226 31.882 31.700 -0.074 0.000 0.858 299 H N -0.301 118.643 119.070 -0.210 0.000 2.631 299 H HA -0.234 4.320 4.556 -0.004 0.000 0.322 299 H C -0.325 174.834 175.328 -0.281 0.000 1.035 299 H CA 0.651 56.544 56.048 -0.259 0.000 1.070 299 H CB -1.743 27.881 29.762 -0.229 0.000 1.622 299 H HN 0.425 nan 8.280 nan 0.000 0.373 300 D N 1.999 122.104 120.400 -0.491 0.000 2.449 300 D HA 0.070 4.708 4.640 -0.004 0.000 0.236 300 D C 0.859 176.557 176.300 -1.005 0.000 1.149 300 D CA 0.841 54.503 54.000 -0.563 0.000 0.878 300 D CB 0.661 41.245 40.800 -0.360 0.000 1.198 300 D HN 0.759 nan 8.370 nan 0.000 0.446 301 E N 1.904 121.206 120.200 -1.497 0.000 2.702 301 E HA 0.121 4.468 4.350 -0.004 0.000 0.225 301 E C 0.008 175.251 176.600 -2.263 0.000 0.942 301 E CA -0.254 55.005 56.400 -1.903 0.000 1.210 301 E CB 0.651 28.967 29.700 -2.307 0.000 1.143 301 E HN 0.614 nan 8.360 nan 0.000 0.544 302 W N 0.378 120.946 121.300 -1.220 0.000 2.324 302 W HA 0.185 4.842 4.660 -0.004 0.000 0.316 302 W C 0.056 175.990 176.519 -0.975 0.000 0.927 302 W CA -0.334 56.160 57.345 -1.419 0.000 1.438 302 W CB 0.749 29.046 29.460 -1.938 0.000 1.085 302 W HN 0.044 nan 8.180 nan 0.000 0.532 303 D N 0.618 120.632 120.400 -0.642 0.000 2.873 303 D HA -0.242 4.396 4.640 -0.004 0.000 0.228 303 D C -0.392 175.848 176.300 -0.101 0.000 1.122 303 D CA 0.732 54.426 54.000 -0.509 0.000 0.758 303 D CB -1.960 38.277 40.800 -0.939 0.000 1.094 303 D HN 0.399 nan 8.370 nan 0.000 0.434 304 Y N 0.097 120.339 120.300 -0.097 0.000 2.971 304 Y HA 0.451 4.998 4.550 -0.004 0.000 0.384 304 Y C 1.636 177.538 175.900 0.004 0.000 1.166 304 Y CA -0.685 57.378 58.100 -0.060 0.000 1.973 304 Y CB -0.279 38.071 38.460 -0.183 0.000 2.082 304 Y HN 0.297 nan 8.280 nan 0.000 0.420 305 A N 0.925 123.872 122.820 0.212 0.000 2.592 305 A HA -0.001 4.317 4.320 -0.004 0.000 0.250 305 A C 1.257 178.921 177.584 0.132 0.000 1.017 305 A CA 0.760 52.920 52.037 0.205 0.000 0.794 305 A CB -0.113 19.099 19.000 0.354 0.000 0.917 305 A HN 0.774 nan 8.150 nan 0.000 0.515 306 G N 1.727 110.596 108.800 0.115 0.000 3.717 306 G HA2 0.401 4.359 3.960 -0.004 0.000 0.258 306 G HA3 0.401 4.359 3.960 -0.004 0.000 0.258 306 G C 0.544 175.497 174.900 0.088 0.000 1.088 306 G CA 0.449 45.622 45.100 0.121 0.000 1.737 306 G HN 1.597 nan 8.290 nan 0.000 0.648 307 V N -2.919 116.944 119.914 -0.084 0.000 3.528 307 V HA 0.240 4.358 4.120 -0.004 0.000 0.294 307 V C 0.736 176.739 176.094 -0.151 0.000 1.404 307 V CA -1.034 61.118 62.300 -0.247 0.000 1.065 307 V CB -0.835 30.481 31.823 -0.845 0.000 0.904 307 V HN 0.144 nan 8.190 nan 0.000 0.435 308 N N 1.315 120.021 118.700 0.009 0.000 2.148 308 N HA 0.053 4.791 4.740 -0.004 0.000 0.212 308 N C 0.112 175.791 175.510 0.282 0.000 1.340 308 N CA 0.451 53.543 53.050 0.070 0.000 0.882 308 N CB 0.280 38.663 38.487 -0.173 0.000 1.085 308 N HN 0.275 nan 8.380 nan 0.000 0.437 309 V N 0.501 120.535 119.914 0.200 0.000 2.843 309 V HA 0.062 4.180 4.120 -0.004 0.000 0.305 309 V C -0.015 176.161 176.094 0.136 0.000 1.065 309 V CA 0.114 62.465 62.300 0.085 0.000 1.116 309 V CB 0.455 32.048 31.823 -0.384 0.000 0.968 309 V HN 0.463 nan 8.190 nan 0.000 0.487 310 M N 7.208 126.849 119.600 0.069 0.000 2.023 310 M HA 0.525 5.002 4.480 -0.004 0.000 0.325 310 M C -0.617 175.714 176.300 0.051 0.000 0.963 310 M CA 0.197 55.547 55.300 0.084 0.000 0.928 310 M CB 1.129 33.808 32.600 0.132 0.000 1.429 310 M HN 0.528 nan 8.290 nan 0.000 0.404 311 M N 4.902 124.514 119.600 0.021 0.000 2.061 311 M HA 0.433 4.911 4.480 -0.004 0.000 0.346 311 M C -0.929 175.411 176.300 0.066 0.000 1.112 311 M CA -0.308 55.054 55.300 0.103 0.000 1.021 311 M CB 0.573 33.300 32.600 0.213 0.000 1.530 311 M HN 0.431 nan 8.290 nan 0.000 0.437 312 L N 3.034 124.304 121.223 0.078 0.000 2.326 312 L HA 0.567 4.904 4.340 -0.004 0.000 0.278 312 L C 0.424 177.285 176.870 -0.015 0.000 1.092 312 L CA -0.261 54.585 54.840 0.011 0.000 0.810 312 L CB 0.973 43.065 42.059 0.056 0.000 1.153 312 L HN 0.813 nan 8.230 nan 0.000 0.439 313 S N 1.419 117.071 115.700 -0.079 0.000 2.596 313 S HA 0.596 5.064 4.470 -0.004 0.000 0.270 313 S C -1.097 173.479 174.600 -0.040 0.000 1.155 313 S CA -1.014 57.120 58.200 -0.111 0.000 0.827 313 S CB 2.365 65.276 63.200 -0.483 0.000 1.130 313 S HN 0.490 nan 8.310 nan 0.000 0.467 314 E N 1.162 121.367 120.200 0.008 0.000 2.255 314 E HA 0.484 4.831 4.350 -0.004 0.000 0.245 314 E C -0.532 176.081 176.600 0.021 0.000 0.909 314 E CA -0.261 56.146 56.400 0.012 0.000 0.747 314 E CB 1.341 31.056 29.700 0.025 0.000 1.215 314 E HN 0.580 nan 8.360 nan 0.000 0.424 315 Q N 0.761 120.566 119.800 0.008 0.000 2.990 315 Q HA 0.498 4.836 4.340 -0.004 0.000 0.255 315 Q C -0.583 175.418 176.000 0.001 0.000 1.040 315 Q CA -1.032 54.781 55.803 0.016 0.000 0.897 315 Q CB 1.747 30.501 28.738 0.026 0.000 1.429 315 Q HN 0.316 nan 8.270 nan 0.000 0.497 316 E N 0.623 120.822 120.200 -0.001 0.000 2.187 316 E HA 0.162 4.510 4.350 -0.004 0.000 0.268 316 E C -0.997 175.594 176.600 -0.015 0.000 0.896 316 E CA -0.518 55.876 56.400 -0.009 0.000 0.766 316 E CB 1.125 30.820 29.700 -0.008 0.000 1.142 316 E HN 0.364 nan 8.360 nan 0.000 0.408 317 D N 2.261 122.648 120.400 -0.021 0.000 2.046 317 D HA -0.047 4.591 4.640 -0.004 0.000 0.249 317 D C 0.605 176.890 176.300 -0.026 0.000 1.228 317 D CA 0.386 54.370 54.000 -0.026 0.000 0.956 317 D CB 0.446 41.228 40.800 -0.030 0.000 1.278 317 D HN 0.369 nan 8.370 nan 0.000 0.528 318 K N -0.928 119.455 120.400 -0.028 0.000 2.355 318 K HA 0.076 4.394 4.320 -0.004 0.000 0.198 318 K C 0.747 177.332 176.600 -0.026 0.000 1.039 318 K CA 0.180 56.451 56.287 -0.028 0.000 1.075 318 K CB 0.374 32.856 32.500 -0.030 0.000 0.870 318 K HN 0.147 nan 8.250 nan 0.000 0.540 319 Q N -0.964 118.820 119.800 -0.026 0.000 2.198 319 Q HA 0.222 4.560 4.340 -0.004 0.000 0.209 319 Q C 0.467 176.454 176.000 -0.022 0.000 0.848 319 Q CA 0.368 56.156 55.803 -0.025 0.000 0.974 319 Q CB 1.533 30.255 28.738 -0.028 0.000 1.115 319 Q HN 0.335 nan 8.270 nan 0.000 0.494 320 G N 0.940 109.727 108.800 -0.021 0.000 2.143 320 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.248 320 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.248 320 G C -0.057 174.833 174.900 -0.018 0.000 0.991 320 G CA 0.271 45.360 45.100 -0.018 0.000 0.689 320 G HN 0.381 nan 8.290 nan 0.000 0.522 321 Q N 0.380 120.167 119.800 -0.021 0.000 2.322 321 Q HA 0.560 4.898 4.340 -0.004 0.000 0.256 321 Q C 0.655 176.643 176.000 -0.020 0.000 0.960 321 Q CA -0.954 54.836 55.803 -0.021 0.000 0.934 321 Q CB 0.257 28.979 28.738 -0.027 0.000 1.200 321 Q HN 0.191 nan 8.270 nan 0.000 0.435 322 M N 3.850 123.441 119.600 -0.016 0.000 2.303 322 M HA 0.130 4.608 4.480 -0.004 0.000 0.350 322 M C -0.328 175.962 176.300 -0.017 0.000 1.518 322 M CA 1.085 56.377 55.300 -0.012 0.000 1.070 322 M CB -0.000 32.596 32.600 -0.007 0.000 1.910 322 M HN 0.589 nan 8.290 nan 0.000 0.458 323 R N 2.369 122.858 120.500 -0.019 0.000 2.621 323 R HA 0.378 4.716 4.340 -0.004 0.000 0.292 323 R C -0.550 175.734 176.300 -0.026 0.000 0.969 323 R CA -0.872 55.212 56.100 -0.027 0.000 0.887 323 R CB 2.324 32.600 30.300 -0.040 0.000 1.180 323 R HN 0.516 nan 8.270 nan 0.000 0.450 324 K N 3.834 124.218 120.400 -0.027 0.000 2.338 324 K HA 0.217 4.534 4.320 -0.004 0.000 0.290 324 K C -0.059 176.509 176.600 -0.053 0.000 1.069 324 K CA 0.075 56.347 56.287 -0.024 0.000 0.941 324 K CB 0.533 33.029 32.500 -0.006 0.000 1.023 324 K HN 0.286 nan 8.250 nan 0.000 0.477 325 L N 3.148 124.334 121.223 -0.062 0.000 2.578 325 L HA 0.651 4.988 4.340 -0.004 0.000 0.259 325 L C -0.220 176.570 176.870 -0.134 0.000 1.082 325 L CA -1.278 53.509 54.840 -0.089 0.000 0.843 325 L CB 0.685 42.706 42.059 -0.063 0.000 1.535 325 L HN 0.529 nan 8.230 nan 0.000 0.510 326 L N -0.506 120.635 121.223 -0.138 0.000 2.795 326 L HA 0.394 4.732 4.340 -0.004 0.000 0.260 326 L C -1.453 175.337 176.870 -0.134 0.000 0.935 326 L CA -0.136 54.604 54.840 -0.166 0.000 0.985 326 L CB 1.954 43.853 42.059 -0.267 0.000 1.433 326 L HN 0.470 nan 8.230 nan 0.000 0.447 327 T N 2.029 116.476 114.554 -0.178 0.000 2.859 327 T HA 0.512 4.860 4.350 -0.004 0.000 0.281 327 T C -1.372 173.232 174.700 -0.159 0.000 1.005 327 T CA -0.190 61.729 62.100 -0.301 0.000 1.025 327 T CB 0.952 69.286 68.868 -0.889 0.000 0.977 327 T HN 0.645 nan 8.240 nan 0.000 0.458 328 H N 3.440 122.371 119.070 -0.231 0.000 3.239 328 H HA 0.360 4.914 4.556 -0.003 0.000 0.320 328 H C -2.852 172.380 175.328 -0.159 0.000 1.074 328 H CA -1.828 54.129 56.048 -0.152 0.000 1.553 328 H CB 1.508 31.255 29.762 -0.025 0.000 1.752 328 H HN 0.223 nan 8.280 nan 0.000 0.513 329 P HA 0.123 nan 4.420 nan 0.000 0.280 329 P C -0.351 176.566 177.300 -0.637 0.000 1.386 329 P CA -0.105 62.630 63.100 -0.609 0.000 0.899 329 P CB 1.043 32.295 31.700 -0.747 0.000 1.098 330 D N 3.010 123.168 120.400 -0.402 0.000 2.348 330 D HA 0.116 4.753 4.640 -0.004 0.000 0.249 330 D C 1.255 177.479 176.300 -0.126 0.000 1.110 330 D CA -0.562 53.289 54.000 -0.247 0.000 0.967 330 D CB 1.401 42.233 40.800 0.053 0.000 1.139 330 D HN 0.161 nan 8.370 nan 0.000 0.466 331 R N 0.906 121.360 120.500 -0.077 0.000 2.152 331 R HA -0.166 4.172 4.340 -0.004 0.000 0.232 331 R C 1.424 177.459 176.300 -0.441 0.000 1.117 331 R CA 1.290 57.333 56.100 -0.095 0.000 0.981 331 R CB -0.390 29.943 30.300 0.056 0.000 0.870 331 R HN 0.531 nan 8.270 nan 0.000 0.451 332 N N -0.384 118.022 118.700 -0.490 0.000 2.609 332 N HA -0.045 4.693 4.740 -0.004 0.000 0.190 332 N C 0.974 176.245 175.510 -0.398 0.000 1.157 332 N CA 1.068 53.575 53.050 -0.905 0.000 0.918 332 N CB 0.062 38.420 38.487 -0.214 0.000 0.978 332 N HN 0.250 nan 8.380 nan 0.000 0.448 333 G N -1.126 107.513 108.800 -0.268 0.000 2.157 333 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.248 333 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.248 333 G C -0.419 174.410 174.900 -0.119 0.000 0.979 333 G CA 0.192 45.218 45.100 -0.124 0.000 0.650 333 G HN 0.280 nan 8.290 nan 0.000 0.529 334 I N 0.749 121.213 120.570 -0.176 0.000 2.441 334 I HA 0.607 4.775 4.170 -0.004 0.000 0.295 334 I C 0.236 176.032 176.117 -0.534 0.000 0.994 334 I CA -1.360 59.706 61.300 -0.390 0.000 1.144 334 I CB 1.570 39.239 38.000 -0.551 0.000 1.314 334 I HN 0.025 nan 8.210 nan 0.000 0.445 335 V N 8.067 127.630 119.914 -0.585 0.000 2.347 335 V HA 0.446 4.564 4.120 -0.004 0.000 0.280 335 V C -1.050 174.748 176.094 -0.493 0.000 1.021 335 V CA -0.221 61.754 62.300 -0.541 0.000 0.847 335 V CB 0.903 32.285 31.823 -0.735 0.000 0.990 335 V HN 0.507 nan 8.190 nan 0.000 0.444 336 Y N 3.409 123.624 120.300 -0.141 0.000 2.419 336 Y HA 0.705 5.253 4.550 -0.003 0.000 0.328 336 Y C 0.769 176.611 175.900 -0.096 0.000 1.162 336 Y CA -0.615 57.444 58.100 -0.068 0.000 1.174 336 Y CB 2.145 40.618 38.460 0.022 0.000 1.228 336 Y HN 0.541 nan 8.280 nan 0.000 0.473 337 T N 4.411 119.002 114.554 0.062 0.000 2.937 337 T HA 0.626 4.973 4.350 -0.004 0.000 0.297 337 T C -0.837 173.835 174.700 -0.047 0.000 0.991 337 T CA -0.697 61.389 62.100 -0.023 0.000 0.990 337 T CB 0.401 69.248 68.868 -0.036 0.000 0.991 337 T HN 0.393 nan 8.240 nan 0.000 0.440 338 L N 1.388 122.564 121.223 -0.080 0.000 2.283 338 L HA 0.653 4.991 4.340 -0.004 0.000 0.259 338 L C -0.360 176.423 176.870 -0.146 0.000 1.027 338 L CA -1.314 53.449 54.840 -0.128 0.000 0.828 338 L CB 1.499 43.466 42.059 -0.153 0.000 1.380 338 L HN 0.458 nan 8.230 nan 0.000 0.425 339 D N 0.954 121.240 120.400 -0.191 0.000 2.365 339 D HA 0.076 4.714 4.640 -0.004 0.000 0.237 339 D C 1.082 177.254 176.300 -0.213 0.000 1.190 339 D CA -0.397 53.498 54.000 -0.176 0.000 0.867 339 D CB 1.001 41.698 40.800 -0.171 0.000 1.050 339 D HN 0.532 nan 8.370 nan 0.000 0.491 340 R N 1.641 122.066 120.500 -0.125 0.000 2.397 340 R HA -0.119 4.218 4.340 -0.004 0.000 0.213 340 R C 1.117 177.579 176.300 0.270 0.000 1.102 340 R CA 1.654 57.758 56.100 0.008 0.000 1.040 340 R CB -0.482 29.638 30.300 -0.301 0.000 0.844 340 R HN 0.373 nan 8.270 nan 0.000 0.478 341 T N -4.192 110.394 114.554 0.053 0.000 2.999 341 T HA 0.069 4.417 4.350 -0.004 0.000 0.247 341 T C 1.426 176.103 174.700 -0.039 0.000 1.012 341 T CA 0.350 62.504 62.100 0.090 0.000 1.048 341 T CB -0.158 68.733 68.868 0.038 0.000 1.020 341 T HN 0.413 nan 8.240 nan 0.000 0.478 342 N N 0.724 119.295 118.700 -0.215 0.000 2.324 342 N HA 0.344 5.082 4.740 -0.004 0.000 0.192 342 N C 1.485 176.622 175.510 -0.622 0.000 1.046 342 N CA 0.914 53.790 53.050 -0.291 0.000 0.898 342 N CB 0.312 38.672 38.487 -0.213 0.000 1.079 342 N HN 0.502 nan 8.380 nan 0.000 0.456 343 G N 0.224 108.551 108.800 -0.789 0.000 2.273 343 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.162 343 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.162 343 G C -1.024 173.682 174.900 -0.323 0.000 1.006 343 G CA -0.243 44.265 45.100 -0.987 0.000 0.704 343 G HN 0.377 nan 8.290 nan 0.000 0.487 344 D N 0.420 120.664 120.400 -0.260 0.000 2.525 344 D HA 0.297 4.934 4.640 -0.004 0.000 0.235 344 D C 0.568 176.804 176.300 -0.106 0.000 1.137 344 D CA 0.047 53.965 54.000 -0.136 0.000 0.868 344 D CB 1.271 41.994 40.800 -0.128 0.000 1.180 344 D HN 0.265 nan 8.370 nan 0.000 0.465 345 L N 3.779 124.974 121.223 -0.046 0.000 2.328 345 L HA 0.174 4.512 4.340 -0.004 0.000 0.280 345 L C 0.424 177.259 176.870 -0.059 0.000 1.111 345 L CA 0.007 54.789 54.840 -0.095 0.000 0.909 345 L CB 0.067 42.060 42.059 -0.109 0.000 1.277 345 L HN 0.336 nan 8.230 nan 0.000 0.433 346 I N 1.456 121.988 120.570 -0.064 0.000 2.277 346 I HA 0.014 4.182 4.170 -0.004 0.000 0.243 346 I C 0.871 176.969 176.117 -0.032 0.000 1.094 346 I CA 1.087 62.358 61.300 -0.047 0.000 1.393 346 I CB -0.206 37.764 38.000 -0.050 0.000 1.078 346 I HN 0.586 nan 8.210 nan 0.000 0.417 347 S N -0.817 114.869 115.700 -0.024 0.000 2.569 347 S HA 0.833 5.301 4.470 -0.004 0.000 0.280 347 S C -0.730 173.857 174.600 -0.022 0.000 1.111 347 S CA -0.399 57.792 58.200 -0.015 0.000 0.887 347 S CB 2.284 65.486 63.200 0.003 0.000 1.095 347 S HN 0.179 nan 8.310 nan 0.000 0.476 348 A N 2.384 125.164 122.820 -0.065 0.000 3.044 348 A HA 0.474 4.791 4.320 -0.004 0.000 0.289 348 A C -1.217 176.233 177.584 -0.223 0.000 1.236 348 A CA -0.761 51.152 52.037 -0.206 0.000 0.871 348 A CB 0.140 19.094 19.000 -0.076 0.000 1.424 348 A HN 0.615 nan 8.150 nan 0.000 0.564 349 D N 0.982 121.267 120.400 -0.191 0.000 2.387 349 D HA 0.333 4.971 4.640 -0.004 0.000 0.255 349 D C -0.266 175.910 176.300 -0.207 0.000 1.081 349 D CA -0.345 53.577 54.000 -0.130 0.000 0.994 349 D CB 1.018 41.837 40.800 0.032 0.000 1.127 349 D HN 0.345 nan 8.370 nan 0.000 0.513 350 K N 0.693 121.009 120.400 -0.140 0.000 2.276 350 K HA 0.221 4.539 4.320 -0.004 0.000 0.285 350 K C 1.138 177.677 176.600 -0.101 0.000 1.062 350 K CA -0.166 56.042 56.287 -0.132 0.000 0.918 350 K CB 1.164 33.607 32.500 -0.096 0.000 1.055 350 K HN 0.283 nan 8.250 nan 0.000 0.477 351 M N 0.944 120.472 119.600 -0.120 0.000 2.539 351 M HA -0.115 4.362 4.480 -0.004 0.000 0.261 351 M C 0.361 176.634 176.300 -0.044 0.000 1.069 351 M CA 1.378 56.606 55.300 -0.120 0.000 1.081 351 M CB -0.016 32.522 32.600 -0.104 0.000 1.412 351 M HN 0.570 nan 8.290 nan 0.000 0.482 352 D N -0.533 119.878 120.400 0.018 0.000 2.745 352 D HA -0.009 4.628 4.640 -0.004 0.000 0.221 352 D C -0.949 175.392 176.300 0.067 0.000 1.237 352 D CA -0.182 53.835 54.000 0.028 0.000 0.781 352 D CB 1.133 41.928 40.800 -0.009 0.000 1.575 352 D HN 0.138 nan 8.370 nan 0.000 0.482 353 D N 0.654 121.074 120.400 0.034 0.000 2.384 353 D HA -0.142 4.496 4.640 -0.004 0.000 0.222 353 D C 1.479 177.802 176.300 0.038 0.000 0.976 353 D CA 1.535 55.547 54.000 0.019 0.000 0.915 353 D CB -0.079 40.724 40.800 0.005 0.000 0.896 353 D HN 0.359 nan 8.370 nan 0.000 0.523 354 T N -2.516 112.111 114.554 0.121 0.000 3.067 354 T HA 0.049 4.397 4.350 -0.004 0.000 0.261 354 T C 1.002 175.724 174.700 0.037 0.000 1.110 354 T CA -0.225 61.950 62.100 0.125 0.000 1.113 354 T CB -0.599 68.426 68.868 0.261 0.000 0.917 354 T HN -0.006 nan 8.240 nan 0.000 0.499 355 V N 4.591 124.532 119.914 0.045 0.000 2.539 355 V HA 0.064 4.182 4.120 -0.004 0.000 0.300 355 V C 1.075 177.019 176.094 -0.250 0.000 1.019 355 V CA 0.595 62.799 62.300 -0.161 0.000 1.160 355 V CB -0.396 31.334 31.823 -0.156 0.000 0.901 355 V HN 0.818 nan 8.190 nan 0.000 0.481 356 N N 3.941 122.432 118.700 -0.348 0.000 2.143 356 N HA -0.009 4.729 4.740 -0.004 0.000 0.222 356 N C 1.014 176.314 175.510 -0.351 0.000 1.264 356 N CA -0.251 52.516 53.050 -0.471 0.000 0.897 356 N CB 0.086 38.034 38.487 -0.898 0.000 1.092 356 N HN 0.764 nan 8.380 nan 0.000 0.516 357 W N 1.320 122.388 121.300 -0.386 0.000 2.678 357 W HA 0.313 4.971 4.660 -0.004 0.000 0.256 357 W C -0.675 175.740 176.519 -0.174 0.000 1.280 357 W CA 0.066 57.220 57.345 -0.317 0.000 1.345 357 W CB -0.633 28.307 29.460 -0.866 0.000 1.118 357 W HN -0.094 nan 8.180 nan 0.000 0.629 358 V N -0.169 119.086 119.914 -1.098 0.000 2.769 358 V HA 0.437 4.555 4.120 -0.004 0.000 0.312 358 V C 0.925 176.721 176.094 -0.497 0.000 1.061 358 V CA -1.211 60.491 62.300 -0.996 0.000 0.931 358 V CB 2.095 33.028 31.823 -1.484 0.000 1.010 358 V HN -0.288 nan 8.190 nan 0.000 0.433 359 K N 1.654 121.866 120.400 -0.314 0.000 2.078 359 K HA 0.207 4.525 4.320 -0.004 0.000 0.203 359 K C 0.492 176.976 176.600 -0.193 0.000 1.043 359 K CA 1.583 57.761 56.287 -0.182 0.000 0.960 359 K CB 0.259 32.698 32.500 -0.102 0.000 0.761 359 K HN 1.058 nan 8.250 nan 0.000 0.448 360 E N -1.466 118.616 120.200 -0.197 0.000 2.409 360 E HA 0.245 4.593 4.350 -0.004 0.000 0.280 360 E C -1.405 175.119 176.600 -0.125 0.000 1.079 360 E CA -0.737 55.569 56.400 -0.157 0.000 0.840 360 E CB 1.271 30.914 29.700 -0.095 0.000 1.309 360 E HN -0.253 nan 8.360 nan 0.000 0.447 361 V N 2.229 122.096 119.914 -0.079 0.000 2.311 361 V HA 0.182 4.300 4.120 -0.004 0.000 0.275 361 V C -0.272 175.841 176.094 0.031 0.000 1.022 361 V CA -0.596 61.707 62.300 0.006 0.000 0.830 361 V CB 0.852 32.715 31.823 0.067 0.000 1.012 361 V HN 0.547 nan 8.190 nan 0.000 0.452 362 Q N 4.379 124.207 119.800 0.046 0.000 2.244 362 Q HA 0.170 4.508 4.340 -0.004 0.000 0.278 362 Q C 0.873 176.920 176.000 0.078 0.000 1.093 362 Q CA -0.067 55.764 55.803 0.047 0.000 0.916 362 Q CB 0.825 29.593 28.738 0.050 0.000 1.159 362 Q HN 0.667 nan 8.270 nan 0.000 0.384 363 L N 2.201 123.453 121.223 0.048 0.000 2.275 363 L HA -0.213 4.125 4.340 -0.004 0.000 0.215 363 L C 1.467 178.375 176.870 0.063 0.000 1.119 363 L CA 1.178 56.048 54.840 0.051 0.000 0.790 363 L CB -0.394 41.674 42.059 0.015 0.000 0.919 363 L HN 0.694 nan 8.230 nan 0.000 0.443 364 D N -1.217 119.207 120.400 0.041 0.000 2.085 364 D HA -0.179 4.459 4.640 -0.004 0.000 0.199 364 D C 2.040 178.367 176.300 0.045 0.000 0.981 364 D CA 1.697 55.701 54.000 0.008 0.000 0.834 364 D CB -0.747 40.039 40.800 -0.023 0.000 0.992 364 D HN 0.250 nan 8.370 nan 0.000 0.457 365 T N -3.795 110.821 114.554 0.103 0.000 2.896 365 T HA 0.261 4.608 4.350 -0.004 0.000 0.263 365 T C 2.001 176.926 174.700 0.376 0.000 1.050 365 T CA 0.885 63.103 62.100 0.196 0.000 1.140 365 T CB -0.477 68.473 68.868 0.137 0.000 0.877 365 T HN 0.569 nan 8.240 nan 0.000 0.457 366 G N 0.809 109.795 108.800 0.310 0.000 2.141 366 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.231 366 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.231 366 G C -0.311 174.819 174.900 0.383 0.000 0.984 366 G CA -0.044 45.298 45.100 0.403 0.000 0.660 366 G HN 0.573 nan 8.290 nan 0.000 0.525 367 L N 0.849 122.218 121.223 0.243 0.000 2.322 367 L HA 0.617 4.955 4.340 -0.004 0.000 0.279 367 L C -2.177 174.771 176.870 0.130 0.000 1.036 367 L CA -2.224 52.720 54.840 0.174 0.000 0.807 367 L CB 1.483 43.617 42.059 0.124 0.000 1.226 367 L HN -0.167 nan 8.230 nan 0.000 0.433 368 P HA 0.173 nan 4.420 nan 0.000 0.286 368 P C -0.766 176.522 177.300 -0.020 0.000 1.321 368 P CA -0.428 62.687 63.100 0.024 0.000 0.790 368 P CB 0.781 32.538 31.700 0.096 0.000 0.897 369 V N 5.822 125.697 119.914 -0.065 0.000 2.425 369 V HA 0.036 4.153 4.120 -0.004 0.000 0.276 369 V C 1.164 177.208 176.094 -0.084 0.000 1.017 369 V CA 0.136 62.410 62.300 -0.044 0.000 1.062 369 V CB -0.722 31.074 31.823 -0.045 0.000 0.997 369 V HN 0.464 nan 8.190 nan 0.000 0.476 370 R N 3.180 123.688 120.500 0.013 0.000 2.615 370 R HA 0.335 4.673 4.340 -0.004 0.000 0.270 370 R C -0.216 176.131 176.300 0.078 0.000 1.081 370 R CA -0.539 55.610 56.100 0.081 0.000 1.154 370 R CB 0.566 31.018 30.300 0.254 0.000 1.063 370 R HN 0.636 nan 8.270 nan 0.000 0.519 371 D N 2.243 122.726 120.400 0.138 0.000 2.464 371 D HA 0.164 4.802 4.640 -0.004 0.000 0.243 371 D C -1.627 174.790 176.300 0.194 0.000 1.104 371 D CA -2.513 51.579 54.000 0.154 0.000 0.883 371 D CB 1.322 42.251 40.800 0.215 0.000 1.050 371 D HN 0.208 nan 8.370 nan 0.000 0.524 372 P HA -0.222 nan 4.420 nan 0.000 0.219 372 P C 1.023 178.332 177.300 0.014 0.000 1.145 372 P CA 0.934 64.081 63.100 0.079 0.000 0.813 372 P CB 0.483 32.199 31.700 0.026 0.000 0.771 373 E N -0.987 119.159 120.200 -0.090 0.000 2.347 373 E HA -0.083 4.265 4.350 -0.004 0.000 0.196 373 E C 0.655 176.950 176.600 -0.509 0.000 1.008 373 E CA 0.483 56.679 56.400 -0.341 0.000 0.852 373 E CB -0.261 29.117 29.700 -0.537 0.000 0.783 373 E HN 0.289 nan 8.360 nan 0.000 0.505 374 F N -0.468 119.602 119.950 0.199 0.000 2.735 374 F HA 0.357 4.882 4.527 -0.004 0.000 0.304 374 F C 0.813 176.883 175.800 0.449 0.000 1.119 374 F CA -0.552 57.605 58.000 0.260 0.000 1.280 374 F CB 1.146 40.257 39.000 0.184 0.000 0.994 374 F HN -0.059 nan 8.300 nan 0.000 0.520 375 G N 0.146 109.234 108.800 0.480 0.000 2.531 375 G HA2 0.547 4.505 3.960 -0.004 0.000 0.313 375 G HA3 0.547 4.505 3.960 -0.004 0.000 0.313 375 G C -0.432 174.542 174.900 0.124 0.000 1.238 375 G CA -0.370 44.992 45.100 0.438 0.000 0.994 375 G HN 0.064 nan 8.290 nan 0.000 0.493 376 T N -2.710 111.693 114.554 -0.251 0.000 2.930 376 T HA 0.837 5.185 4.350 -0.004 0.000 0.290 376 T C -0.433 174.189 174.700 -0.129 0.000 1.052 376 T CA -0.871 61.078 62.100 -0.251 0.000 1.017 376 T CB 2.208 70.586 68.868 -0.817 0.000 1.137 376 T HN 1.141 nan 8.240 nan 0.000 0.511 377 R N 0.480 121.003 120.500 0.039 0.000 2.824 377 R HA 0.406 4.743 4.340 -0.004 0.000 0.267 377 R C -0.790 175.598 176.300 0.146 0.000 1.035 377 R CA -1.147 54.992 56.100 0.064 0.000 0.887 377 R CB 0.559 30.884 30.300 0.042 0.000 1.262 377 R HN 0.468 nan 8.270 nan 0.000 0.487 378 M N 2.019 121.688 119.600 0.115 0.000 2.235 378 M HA -0.007 4.471 4.480 -0.004 0.000 0.316 378 M C 0.012 176.402 176.300 0.150 0.000 1.035 378 M CA 1.382 56.761 55.300 0.132 0.000 1.084 378 M CB -0.557 32.102 32.600 0.099 0.000 1.529 378 M HN 0.884 nan 8.290 nan 0.000 0.440 379 D N 0.497 120.989 120.400 0.153 0.000 2.911 379 D HA -0.233 4.404 4.640 -0.004 0.000 0.227 379 D C -0.300 176.124 176.300 0.207 0.000 1.164 379 D CA 1.211 55.300 54.000 0.147 0.000 0.782 379 D CB -1.452 39.414 40.800 0.110 0.000 1.094 379 D HN 0.755 nan 8.370 nan 0.000 0.425 380 H N 0.001 119.131 119.070 0.100 0.000 2.947 380 H HA 0.425 4.978 4.556 -0.004 0.000 0.354 380 H C -1.120 174.293 175.328 0.142 0.000 1.085 380 H CA -0.752 55.356 56.048 0.099 0.000 1.253 380 H CB 1.311 31.118 29.762 0.075 0.000 1.757 380 H HN -0.106 nan 8.280 nan 0.000 0.523 381 K N 4.332 124.490 120.400 -0.402 0.000 2.347 381 K HA 0.652 4.969 4.320 -0.004 0.000 0.262 381 K C -0.790 175.539 176.600 -0.452 0.000 1.052 381 K CA -0.648 55.495 56.287 -0.240 0.000 0.946 381 K CB 0.387 32.852 32.500 -0.058 0.000 1.220 381 K HN 0.672 nan 8.250 nan 0.000 0.450 382 A N 4.588 127.260 122.820 -0.247 0.000 2.425 382 A HA 0.353 4.671 4.320 -0.004 0.000 0.249 382 A C -0.421 177.251 177.584 0.147 0.000 1.084 382 A CA -0.234 51.790 52.037 -0.022 0.000 0.781 382 A CB 0.409 19.524 19.000 0.191 0.000 1.019 382 A HN 0.851 nan 8.150 nan 0.000 0.490 383 R N 0.979 121.599 120.500 0.199 0.000 2.750 383 R HA 0.461 4.798 4.340 -0.004 0.000 0.281 383 R C -1.057 175.470 176.300 0.380 0.000 0.972 383 R CA -0.798 55.462 56.100 0.266 0.000 0.912 383 R CB 1.403 31.816 30.300 0.187 0.000 1.187 383 R HN 0.829 nan 8.270 nan 0.000 0.464 384 D N 1.469 122.121 120.400 0.420 0.000 2.746 384 D HA -0.173 4.465 4.640 -0.004 0.000 0.236 384 D C -0.412 176.074 176.300 0.311 0.000 1.129 384 D CA 0.934 55.178 54.000 0.407 0.000 0.691 384 D CB -0.786 40.207 40.800 0.322 0.000 1.077 384 D HN 0.424 nan 8.370 nan 0.000 0.432 385 I N 0.569 121.320 120.570 0.300 0.000 2.441 385 I HA 0.176 4.344 4.170 -0.004 0.000 0.287 385 I C 0.819 176.937 176.117 0.001 0.000 1.049 385 I CA -0.124 61.273 61.300 0.162 0.000 1.381 385 I CB 1.220 39.382 38.000 0.271 0.000 1.409 385 I HN 0.051 nan 8.210 nan 0.000 0.523 386 c N 7.251 125.751 118.600 -0.167 0.000 2.482 386 c HA 0.479 5.047 4.570 -0.004 0.000 0.317 386 c C -2.133 171.688 174.090 -0.447 0.000 1.197 386 c CA -1.411 54.739 56.329 -0.298 0.000 1.432 386 c CB 1.732 44.101 42.510 -0.235 0.000 2.062 386 c HN 0.524 nan 8.230 nan 0.000 0.471 387 P HA 0.228 nan 4.420 nan 0.000 0.275 387 P C -0.054 177.183 177.300 -0.105 0.000 1.266 387 P CA 0.200 62.848 63.100 -0.753 0.000 0.793 387 P CB 0.739 31.888 31.700 -0.918 0.000 1.074 388 S N -0.679 115.035 115.700 0.024 0.000 2.652 388 S HA 0.377 4.845 4.470 -0.004 0.000 0.267 388 S C 1.638 176.412 174.600 0.289 0.000 1.201 388 S CA 0.046 58.333 58.200 0.144 0.000 0.996 388 S CB -0.327 62.905 63.200 0.053 0.000 1.054 388 S HN 0.514 nan 8.310 nan 0.000 0.561 389 A N 0.268 123.267 122.820 0.298 0.000 2.024 389 A HA -0.042 4.276 4.320 -0.004 0.000 0.220 389 A C 2.179 180.018 177.584 0.424 0.000 1.164 389 A CA 1.575 53.822 52.037 0.350 0.000 0.643 389 A CB -1.052 18.188 19.000 0.401 0.000 0.806 389 A HN 0.818 nan 8.150 nan 0.000 0.451 390 M N -0.969 118.766 119.600 0.224 0.000 2.492 390 M HA 0.172 4.650 4.480 -0.004 0.000 0.262 390 M C 1.208 177.695 176.300 0.313 0.000 1.090 390 M CA 0.700 56.159 55.300 0.265 0.000 1.110 390 M CB -0.481 32.153 32.600 0.057 0.000 1.407 390 M HN 0.588 nan 8.290 nan 0.000 0.470 391 G N -0.167 108.778 108.800 0.242 0.000 2.829 391 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.628 391 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.628 391 G C -0.250 174.779 174.900 0.215 0.000 1.412 391 G CA -0.549 44.618 45.100 0.112 0.000 0.864 391 G HN 0.512 nan 8.290 nan 0.000 0.544 392 Y N 0.123 120.400 120.300 -0.037 0.000 2.490 392 Y HA 0.138 4.686 4.550 -0.004 0.000 0.281 392 Y C 1.351 177.264 175.900 0.023 0.000 1.174 392 Y CA 0.540 58.642 58.100 0.003 0.000 1.295 392 Y CB 0.332 38.777 38.460 -0.025 0.000 1.062 392 Y HN 0.636 nan 8.280 nan 0.000 0.522 393 H N -0.404 118.701 119.070 0.059 0.000 3.087 393 H HA 0.243 4.796 4.556 -0.004 0.000 0.348 393 H C -1.429 173.832 175.328 -0.112 0.000 1.092 393 H CA -0.436 55.583 56.048 -0.049 0.000 1.285 393 H CB 1.680 31.389 29.762 -0.089 0.000 1.875 393 H HN 0.092 nan 8.280 nan 0.000 0.512 394 N N 0.859 119.404 118.700 -0.259 0.000 3.312 394 N HA -0.026 4.712 4.740 -0.004 0.000 0.361 394 N C 1.096 176.580 175.510 -0.044 0.000 1.476 394 N CA 0.113 53.017 53.050 -0.244 0.000 0.669 394 N CB 0.991 38.913 38.487 -0.941 0.000 1.629 394 N HN 0.695 nan 8.380 nan 0.000 0.612 395 Q N -0.142 119.640 119.800 -0.031 0.000 2.376 395 Q HA 0.047 4.385 4.340 -0.004 0.000 0.211 395 Q C 0.655 176.952 176.000 0.495 0.000 0.986 395 Q CA 1.200 57.172 55.803 0.281 0.000 0.886 395 Q CB -0.979 28.022 28.738 0.438 0.000 0.927 395 Q HN 0.502 nan 8.270 nan 0.000 0.457 396 G N 1.269 110.186 108.800 0.194 0.000 2.202 396 G HA2 -0.095 3.863 3.960 -0.004 0.000 0.251 396 G HA3 -0.095 3.863 3.960 -0.004 0.000 0.251 396 G C -0.913 174.163 174.900 0.293 0.000 1.219 396 G CA -0.184 45.080 45.100 0.273 0.000 0.943 396 G HN 0.401 nan 8.290 nan 0.000 0.465 397 H N 3.310 122.352 119.070 -0.047 0.000 2.934 397 H HA 0.170 4.723 4.556 -0.004 0.000 0.273 397 H C 0.006 175.202 175.328 -0.220 0.000 1.121 397 H CA -0.474 55.251 56.048 -0.538 0.000 1.451 397 H CB 0.430 29.284 29.762 -1.513 0.000 1.469 397 H HN 0.457 nan 8.280 nan 0.000 0.476 398 D N 1.868 122.336 120.400 0.113 0.000 2.425 398 D HA 0.161 4.799 4.640 -0.004 0.000 0.274 398 D C 0.316 176.824 176.300 0.347 0.000 1.242 398 D CA -0.173 53.974 54.000 0.245 0.000 1.060 398 D CB 0.762 41.688 40.800 0.211 0.000 1.112 398 D HN 0.619 nan 8.370 nan 0.000 0.561 399 S N -1.427 114.483 115.700 0.349 0.000 2.627 399 S HA 0.583 5.051 4.470 -0.004 0.000 0.283 399 S C -1.488 173.362 174.600 0.418 0.000 1.127 399 S CA -0.909 57.526 58.200 0.391 0.000 0.863 399 S CB 1.800 65.227 63.200 0.378 0.000 1.121 399 S HN 0.450 nan 8.310 nan 0.000 0.479 400 Y N 1.096 121.506 120.300 0.183 0.000 2.442 400 Y HA 0.568 5.116 4.550 -0.003 0.000 0.344 400 Y C -1.502 174.327 175.900 -0.120 0.000 0.976 400 Y CA -0.947 57.090 58.100 -0.104 0.000 1.040 400 Y CB 1.866 40.181 38.460 -0.242 0.000 1.228 400 Y HN 0.858 nan 8.280 nan 0.000 0.451 401 D N 8.053 127.963 120.400 -0.817 0.000 2.412 401 D HA 0.304 4.942 4.640 -0.004 0.000 0.224 401 D C -2.187 173.299 176.300 -1.356 0.000 1.093 401 D CA -2.281 51.253 54.000 -0.778 0.000 0.850 401 D CB 2.236 42.896 40.800 -0.232 0.000 1.046 401 D HN 0.367 nan 8.370 nan 0.000 0.507 402 P HA -0.138 nan 4.420 nan 0.000 0.215 402 P C 1.123 178.128 177.300 -0.492 0.000 1.157 402 P CA 1.012 63.583 63.100 -0.881 0.000 0.868 402 P CB 0.450 31.786 31.700 -0.607 0.000 0.788 403 E N -0.470 119.495 120.200 -0.392 0.000 2.072 403 E HA -0.166 4.181 4.350 -0.004 0.000 0.191 403 E C 2.042 178.554 176.600 -0.146 0.000 0.985 403 E CA 0.949 57.245 56.400 -0.175 0.000 0.801 403 E CB -0.110 29.554 29.700 -0.059 0.000 0.750 403 E HN 0.014 nan 8.360 nan 0.000 0.452 404 R N 0.017 120.410 120.500 -0.178 0.000 2.276 404 R HA 0.086 4.424 4.340 -0.004 0.000 0.196 404 R C -0.013 176.192 176.300 -0.158 0.000 0.961 404 R CA 0.296 56.327 56.100 -0.116 0.000 1.024 404 R CB 0.208 30.473 30.300 -0.059 0.000 0.940 404 R HN 0.023 nan 8.270 nan 0.000 0.480 405 K N 0.077 120.306 120.400 -0.285 0.000 3.148 405 K HA -0.153 4.165 4.320 -0.004 0.000 0.267 405 K C -0.728 175.802 176.600 -0.116 0.000 0.996 405 K CA 0.761 56.931 56.287 -0.196 0.000 0.737 405 K CB -1.742 30.730 32.500 -0.047 0.000 1.308 405 K HN 0.196 nan 8.250 nan 0.000 0.470 406 V N -3.675 116.080 119.914 -0.265 0.000 3.160 406 V HA 0.809 4.927 4.120 -0.004 0.000 0.310 406 V C -0.600 175.388 176.094 -0.177 0.000 1.181 406 V CA -1.227 61.000 62.300 -0.122 0.000 1.047 406 V CB 1.816 33.596 31.823 -0.071 0.000 1.068 406 V HN 0.064 nan 8.190 nan 0.000 0.441 407 F N 1.340 121.424 119.950 0.223 0.000 2.449 407 F HA 0.733 5.258 4.527 -0.004 0.000 0.342 407 F C 0.045 175.901 175.800 0.094 0.000 1.127 407 F CA -0.691 57.454 58.000 0.243 0.000 0.975 407 F CB 2.051 41.210 39.000 0.265 0.000 1.146 407 F HN 0.343 nan 8.300 nan 0.000 0.444 408 M N 5.260 125.004 119.600 0.240 0.000 2.264 408 M HA 0.304 4.782 4.480 -0.004 0.000 0.340 408 M C -0.849 175.535 176.300 0.140 0.000 1.420 408 M CA -0.190 55.184 55.300 0.125 0.000 1.254 408 M CB -0.070 32.647 32.600 0.195 0.000 1.575 408 M HN 0.339 nan 8.290 nan 0.000 0.452 409 L N 2.685 123.941 121.223 0.055 0.000 2.282 409 L HA 0.627 4.964 4.340 -0.004 0.000 0.288 409 L C 0.875 177.765 176.870 0.033 0.000 1.033 409 L CA -0.864 54.023 54.840 0.079 0.000 0.807 409 L CB 1.261 43.331 42.059 0.018 0.000 1.209 409 L HN 0.734 nan 8.230 nan 0.000 0.423 410 G N 4.855 113.698 108.800 0.071 0.000 2.393 410 G HA2 0.602 4.559 3.960 -0.004 0.000 0.311 410 G HA3 0.602 4.559 3.960 -0.004 0.000 0.311 410 G C -0.394 174.418 174.900 -0.147 0.000 1.067 410 G CA -0.271 44.803 45.100 -0.044 0.000 1.000 410 G HN 0.443 nan 8.290 nan 0.000 0.422 411 I N 1.580 122.098 120.570 -0.087 0.000 2.648 411 I HA 0.295 4.463 4.170 -0.004 0.000 0.304 411 I C -0.034 176.068 176.117 -0.026 0.000 1.009 411 I CA -0.942 60.307 61.300 -0.085 0.000 1.114 411 I CB 2.250 40.206 38.000 -0.072 0.000 1.293 411 I HN 0.445 nan 8.210 nan 0.000 0.449 412 N N 1.669 120.376 118.700 0.012 0.000 2.417 412 N HA 0.352 5.090 4.740 -0.004 0.000 0.300 412 N C -1.013 174.519 175.510 0.037 0.000 1.102 412 N CA -0.697 52.437 53.050 0.140 0.000 0.886 412 N CB 1.339 39.984 38.487 0.264 0.000 1.203 412 N HN 0.503 nan 8.380 nan 0.000 0.496 413 H N 1.894 120.934 119.070 -0.049 0.000 2.418 413 H HA 0.458 5.011 4.556 -0.004 0.000 0.238 413 H C -1.390 173.998 175.328 0.100 0.000 1.403 413 H CA -0.364 55.584 56.048 -0.166 0.000 1.419 413 H CB -0.255 29.405 29.762 -0.169 0.000 1.463 413 H HN 0.444 nan 8.280 nan 0.000 0.515 414 I N 2.561 123.254 120.570 0.206 0.000 2.533 414 I HA 0.340 4.508 4.170 -0.004 0.000 0.290 414 I C -0.326 175.861 176.117 0.117 0.000 1.056 414 I CA -0.662 60.712 61.300 0.125 0.000 1.057 414 I CB 1.698 39.781 38.000 0.139 0.000 1.240 414 I HN 0.393 nan 8.210 nan 0.000 0.423 415 c N 5.415 124.009 118.600 -0.010 0.000 2.857 415 c HA 0.889 5.457 4.570 -0.004 0.000 0.397 415 c C -0.041 173.836 174.090 -0.355 0.000 1.558 415 c CA -0.556 55.749 56.329 -0.040 0.000 1.694 415 c CB 1.851 44.452 42.510 0.151 0.000 2.120 415 c HN 0.921 nan 8.230 nan 0.000 0.475 416 M N -0.088 119.373 119.600 -0.233 0.000 2.895 416 M HA 0.570 5.048 4.480 -0.004 0.000 0.271 416 M C -2.667 173.701 176.300 0.114 0.000 1.174 416 M CA -0.281 54.831 55.300 -0.314 0.000 0.816 416 M CB 1.734 34.320 32.600 -0.024 0.000 1.647 416 M HN 0.375 nan 8.290 nan 0.000 0.506 417 D N 1.413 121.912 120.400 0.165 0.000 2.256 417 D HA 0.622 5.260 4.640 -0.004 0.000 0.246 417 D C -1.875 174.616 176.300 0.318 0.000 1.042 417 D CA 0.386 54.558 54.000 0.286 0.000 0.841 417 D CB 1.940 42.904 40.800 0.273 0.000 1.223 417 D HN 0.566 nan 8.370 nan 0.000 0.470 418 W N 1.987 123.354 121.300 0.111 0.000 2.915 418 W HA 0.472 5.129 4.660 -0.004 0.000 0.337 418 W C -1.379 175.182 176.519 0.070 0.000 1.102 418 W CA -0.849 56.560 57.345 0.107 0.000 1.224 418 W CB 1.805 31.333 29.460 0.115 0.000 1.416 418 W HN 0.376 nan 8.180 nan 0.000 0.503 419 E N 7.247 127.552 120.200 0.174 0.000 2.361 419 E HA 0.400 4.748 4.350 -0.004 0.000 0.270 419 E C -2.689 173.988 176.600 0.128 0.000 0.911 419 E CA -1.623 54.903 56.400 0.210 0.000 0.818 419 E CB 2.346 32.118 29.700 0.120 0.000 1.332 419 E HN 0.009 nan 8.360 nan 0.000 0.402 420 P HA 0.386 nan 4.420 nan 0.000 0.276 420 P C -0.803 176.612 177.300 0.191 0.000 1.261 420 P CA -0.406 62.792 63.100 0.163 0.000 0.800 420 P CB 0.498 32.352 31.700 0.256 0.000 1.066 421 F N -2.199 117.781 119.950 0.050 0.000 2.688 421 F HA 0.457 4.982 4.527 -0.003 0.000 0.308 421 F C -1.009 174.816 175.800 0.041 0.000 1.117 421 F CA -1.542 56.479 58.000 0.036 0.000 0.976 421 F CB 0.476 39.479 39.000 0.005 0.000 1.291 421 F HN -0.028 nan 8.300 nan 0.000 0.439 422 M N 4.562 124.330 119.600 0.280 0.000 2.243 422 M HA 0.570 5.048 4.480 -0.004 0.000 0.341 422 M C -0.714 175.770 176.300 0.308 0.000 1.130 422 M CA -0.239 55.181 55.300 0.200 0.000 1.162 422 M CB 0.810 33.510 32.600 0.167 0.000 1.497 422 M HN 0.748 nan 8.290 nan 0.000 0.456 423 L N 1.919 123.283 121.223 0.235 0.000 2.672 423 L HA 0.710 5.048 4.340 -0.004 0.000 0.256 423 L C -3.028 174.025 176.870 0.305 0.000 0.946 423 L CA -1.948 53.064 54.840 0.287 0.000 0.889 423 L CB 0.043 42.321 42.059 0.366 0.000 1.441 423 L HN 0.458 nan 8.230 nan 0.000 0.418 424 P HA 0.276 nan 4.420 nan 0.000 0.277 424 P C -1.427 175.908 177.300 0.058 0.000 1.240 424 P CA -0.056 63.123 63.100 0.130 0.000 0.798 424 P CB 0.920 32.651 31.700 0.053 0.000 0.979 425 Y N 2.568 122.699 120.300 -0.282 0.000 2.313 425 Y HA 0.469 5.017 4.550 -0.004 0.000 0.332 425 Y C -0.300 175.409 175.900 -0.318 0.000 1.071 425 Y CA -0.747 56.970 58.100 -0.638 0.000 1.169 425 Y CB 0.909 38.793 38.460 -0.960 0.000 1.192 425 Y HN 0.224 nan 8.280 nan 0.000 0.487 426 R N 4.826 124.726 120.500 -1.000 0.000 2.521 426 R HA 0.537 4.874 4.340 -0.004 0.000 0.295 426 R C -0.916 174.854 176.300 -0.884 0.000 1.183 426 R CA -0.559 55.071 56.100 -0.784 0.000 0.957 426 R CB 0.959 31.047 30.300 -0.353 0.000 1.171 426 R HN 0.851 nan 8.270 nan 0.000 0.494 427 A N 1.672 123.898 122.820 -0.990 0.000 2.581 427 A HA 0.310 4.628 4.320 -0.004 0.000 0.257 427 A C 1.418 178.829 177.584 -0.288 0.000 1.022 427 A CA 1.620 53.357 52.037 -0.501 0.000 0.812 427 A CB -0.668 18.191 19.000 -0.235 0.000 0.918 427 A HN 1.133 nan 8.150 nan 0.000 0.516 428 G N 1.649 110.324 108.800 -0.209 0.000 2.194 428 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.236 428 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.236 428 G C 0.113 174.874 174.900 -0.232 0.000 0.987 428 G CA 0.508 45.496 45.100 -0.186 0.000 0.635 428 G HN 0.989 nan 8.290 nan 0.000 0.520 429 Q N -0.744 118.916 119.800 -0.234 0.000 2.301 429 Q HA 0.664 5.002 4.340 -0.004 0.000 0.267 429 Q C -0.369 175.554 176.000 -0.129 0.000 1.035 429 Q CA -1.059 54.642 55.803 -0.171 0.000 0.856 429 Q CB 1.367 30.043 28.738 -0.104 0.000 1.337 429 Q HN 0.176 nan 8.270 nan 0.000 0.450 430 F N 1.392 121.335 119.950 -0.011 0.000 2.607 430 F HA -0.020 4.505 4.527 -0.003 0.000 0.374 430 F C 0.393 176.275 175.800 0.137 0.000 1.104 430 F CA 0.525 58.534 58.000 0.015 0.000 1.296 430 F CB 0.247 39.207 39.000 -0.067 0.000 1.085 430 F HN 0.443 nan 8.300 nan 0.000 0.584 431 F N 4.743 124.760 119.950 0.111 0.000 2.564 431 F HA 0.413 4.938 4.527 -0.003 0.000 0.329 431 F C -0.189 175.587 175.800 -0.041 0.000 1.458 431 F CA -0.727 57.318 58.000 0.076 0.000 1.117 431 F CB -0.445 38.663 39.000 0.181 0.000 1.383 431 F HN 0.202 nan 8.300 nan 0.000 0.571 432 V N 1.198 120.947 119.914 -0.275 0.000 2.465 432 V HA 0.350 4.468 4.120 -0.004 0.000 0.230 432 V C 1.599 177.286 176.094 -0.679 0.000 1.084 432 V CA 1.034 62.922 62.300 -0.686 0.000 1.092 432 V CB -1.020 30.270 31.823 -0.887 0.000 0.730 432 V HN 0.693 nan 8.190 nan 0.000 0.491 433 G N 0.166 108.504 108.800 -0.770 0.000 2.255 433 G HA2 0.276 4.234 3.960 -0.004 0.000 0.239 433 G HA3 0.276 4.234 3.960 -0.004 0.000 0.239 433 G C -0.157 174.040 174.900 -1.171 0.000 1.083 433 G CA 0.199 44.438 45.100 -1.435 0.000 0.826 433 G HN 1.506 nan 8.290 nan 0.000 0.493 434 A N -0.939 121.458 122.820 -0.705 0.000 2.577 434 A HA 0.853 5.171 4.320 -0.004 0.000 0.297 434 A C -0.309 177.150 177.584 -0.208 0.000 1.060 434 A CA 0.252 52.039 52.037 -0.417 0.000 0.697 434 A CB 1.260 19.820 19.000 -0.733 0.000 1.281 434 A HN 1.010 nan 8.150 nan 0.000 0.402 435 T N 2.340 116.812 114.554 -0.137 0.000 2.779 435 T HA 0.633 4.980 4.350 -0.004 0.000 0.280 435 T C -0.694 173.922 174.700 -0.140 0.000 0.987 435 T CA -0.097 61.958 62.100 -0.075 0.000 0.966 435 T CB 0.460 69.335 68.868 0.011 0.000 0.933 435 T HN 0.436 nan 8.240 nan 0.000 0.442 436 L N 2.504 123.681 121.223 -0.076 0.000 2.333 436 L HA 0.705 5.043 4.340 -0.004 0.000 0.263 436 L C 0.217 177.114 176.870 0.044 0.000 1.014 436 L CA -0.591 54.245 54.840 -0.005 0.000 0.820 436 L CB 2.173 44.255 42.059 0.037 0.000 1.352 436 L HN 0.542 nan 8.230 nan 0.000 0.421 437 T N 1.877 116.465 114.554 0.058 0.000 2.985 437 T HA 0.605 4.952 4.350 -0.004 0.000 0.315 437 T C -0.310 174.334 174.700 -0.095 0.000 1.001 437 T CA -0.411 61.725 62.100 0.061 0.000 1.016 437 T CB 0.727 69.689 68.868 0.156 0.000 0.993 437 T HN 0.337 nan 8.240 nan 0.000 0.454 438 M N 3.373 122.895 119.600 -0.130 0.000 2.444 438 M HA 0.714 5.192 4.480 -0.004 0.000 0.319 438 M C -0.912 175.219 176.300 -0.282 0.000 1.183 438 M CA -0.749 54.338 55.300 -0.355 0.000 1.032 438 M CB 1.370 33.876 32.600 -0.157 0.000 1.569 438 M HN 0.742 nan 8.290 nan 0.000 0.468 439 Y N -1.192 119.119 120.300 0.018 0.000 2.741 439 Y HA 0.607 5.155 4.550 -0.003 0.000 0.339 439 Y C -3.224 172.653 175.900 -0.039 0.000 1.226 439 Y CA -3.265 54.824 58.100 -0.019 0.000 1.072 439 Y CB -0.653 37.810 38.460 0.005 0.000 1.331 439 Y HN 0.387 nan 8.280 nan 0.000 0.453 440 P HA 0.226 nan 4.420 nan 0.000 0.268 440 P C 0.440 177.805 177.300 0.108 0.000 1.205 440 P CA 0.768 63.931 63.100 0.105 0.000 0.771 440 P CB 0.711 32.448 31.700 0.062 0.000 0.858 441 G N 3.915 112.625 108.800 -0.148 0.000 2.712 441 G HA2 0.044 4.002 3.960 -0.004 0.000 0.258 441 G HA3 0.044 4.002 3.960 -0.004 0.000 0.258 441 G C -1.551 173.341 174.900 -0.012 0.000 1.241 441 G CA -0.798 44.048 45.100 -0.423 0.000 0.923 441 G HN 0.330 nan 8.290 nan 0.000 0.548 442 P HA -0.013 nan 4.420 nan 0.000 0.218 442 P C 1.387 178.807 177.300 0.200 0.000 1.149 442 P CA 1.257 64.440 63.100 0.140 0.000 0.817 442 P CB 0.181 31.950 31.700 0.115 0.000 0.785 443 K N -0.751 119.901 120.400 0.420 0.000 2.487 443 K HA 0.181 4.499 4.320 -0.004 0.000 0.192 443 K C 1.233 177.879 176.600 0.076 0.000 1.027 443 K CA 0.005 56.372 56.287 0.133 0.000 1.054 443 K CB -0.035 32.374 32.500 -0.152 0.000 0.824 443 K HN 0.167 nan 8.250 nan 0.000 0.510 444 G N 0.299 109.213 108.800 0.191 0.000 2.932 444 G HA2 0.101 4.059 3.960 -0.004 0.000 0.283 444 G HA3 0.101 4.059 3.960 -0.004 0.000 0.283 444 G C -1.479 173.450 174.900 0.048 0.000 1.336 444 G CA -0.417 44.745 45.100 0.105 0.000 1.056 444 G HN -0.046 nan 8.290 nan 0.000 0.522 445 D N -0.729 119.677 120.400 0.009 0.000 2.428 445 D HA 0.192 4.830 4.640 -0.004 0.000 0.221 445 D C 1.207 177.505 176.300 -0.004 0.000 1.123 445 D CA -0.517 53.480 54.000 -0.005 0.000 0.869 445 D CB 1.213 41.999 40.800 -0.022 0.000 1.032 445 D HN 0.395 nan 8.370 nan 0.000 0.506 446 R N 2.253 122.752 120.500 -0.001 0.000 2.236 446 R HA 0.044 4.382 4.340 -0.004 0.000 0.208 446 R C 1.724 178.018 176.300 -0.010 0.000 1.036 446 R CA 1.021 57.117 56.100 -0.007 0.000 1.001 446 R CB 0.099 30.367 30.300 -0.053 0.000 0.896 446 R HN 0.480 nan 8.270 nan 0.000 0.464 447 G N 0.448 109.241 108.800 -0.010 0.000 2.404 447 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.214 447 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.214 447 G C 1.049 175.952 174.900 0.006 0.000 1.189 447 G CA 0.369 45.466 45.100 -0.004 0.000 0.789 447 G HN 0.296 nan 8.290 nan 0.000 0.533 448 N N 0.833 119.536 118.700 0.004 0.000 2.322 448 N HA 0.235 4.973 4.740 -0.004 0.000 0.194 448 N C 1.204 176.721 175.510 0.013 0.000 1.126 448 N CA 0.699 53.757 53.050 0.013 0.000 0.845 448 N CB 0.507 39.000 38.487 0.009 0.000 0.976 448 N HN 0.418 nan 8.380 nan 0.000 0.475 449 A N 0.099 122.921 122.820 0.003 0.000 2.791 449 A HA -0.182 4.136 4.320 -0.004 0.000 0.292 449 A C 0.102 177.644 177.584 -0.069 0.000 1.487 449 A CA 0.682 52.714 52.037 -0.009 0.000 0.760 449 A CB -1.958 17.057 19.000 0.026 0.000 1.031 449 A HN 0.206 nan 8.150 nan 0.000 0.503 450 S N -1.449 114.188 115.700 -0.106 0.000 2.634 450 S HA 0.838 5.306 4.470 -0.004 0.000 0.296 450 S C 0.593 175.081 174.600 -0.187 0.000 1.104 450 S CA 0.520 58.581 58.200 -0.232 0.000 0.920 450 S CB 1.901 64.971 63.200 -0.217 0.000 1.111 450 S HN 2.298 nan 8.310 nan 0.000 0.493 451 G N 0.943 109.586 108.800 -0.261 0.000 2.623 451 G HA2 -0.121 3.836 3.960 -0.004 0.000 0.281 451 G HA3 -0.121 3.836 3.960 -0.004 0.000 0.281 451 G C -0.491 174.386 174.900 -0.038 0.000 1.087 451 G CA -0.427 44.591 45.100 -0.136 0.000 1.244 451 G HN 0.498 nan 8.290 nan 0.000 0.544 452 L N 0.473 121.677 121.223 -0.031 0.000 3.122 452 L HA 0.606 4.944 4.340 -0.004 0.000 0.274 452 L C 1.348 178.314 176.870 0.161 0.000 1.222 452 L CA 0.676 55.567 54.840 0.084 0.000 1.028 452 L CB 0.712 42.786 42.059 0.026 0.000 1.386 452 L HN 0.802 nan 8.230 nan 0.000 0.578 453 G N -0.861 107.999 108.800 0.099 0.000 2.672 453 G HA2 0.790 4.747 3.960 -0.004 0.000 0.292 453 G HA3 0.790 4.747 3.960 -0.004 0.000 0.292 453 G C -1.455 173.445 174.900 -0.000 0.000 1.375 453 G CA -0.275 44.883 45.100 0.097 0.000 0.890 453 G HN -0.027 nan 8.290 nan 0.000 0.476 454 Q N -0.899 118.886 119.800 -0.024 0.000 2.435 454 Q HA 0.506 4.844 4.340 -0.004 0.000 0.282 454 Q C -1.839 174.123 176.000 -0.063 0.000 1.020 454 Q CA -0.808 54.956 55.803 -0.064 0.000 0.820 454 Q CB 3.243 31.898 28.738 -0.138 0.000 1.436 454 Q HN 0.525 nan 8.270 nan 0.000 0.395 455 I N 1.166 121.709 120.570 -0.045 0.000 2.447 455 I HA 0.425 4.593 4.170 -0.004 0.000 0.287 455 I C -1.755 174.347 176.117 -0.026 0.000 1.023 455 I CA -0.017 61.242 61.300 -0.069 0.000 1.083 455 I CB 1.106 39.018 38.000 -0.145 0.000 1.245 455 I HN 0.463 nan 8.210 nan 0.000 0.434 456 K N 5.907 126.198 120.400 -0.181 0.000 2.469 456 K HA 0.842 5.159 4.320 -0.004 0.000 0.254 456 K C -1.222 175.019 176.600 -0.598 0.000 0.939 456 K CA -1.026 55.040 56.287 -0.368 0.000 0.812 456 K CB 2.156 34.545 32.500 -0.184 0.000 1.301 456 K HN 0.565 nan 8.250 nan 0.000 0.433 457 A N 2.401 124.588 122.820 -1.055 0.000 2.260 457 A HA 0.330 4.648 4.320 -0.004 0.000 0.312 457 A C -1.469 175.937 177.584 -0.297 0.000 1.321 457 A CA -0.276 51.273 52.037 -0.813 0.000 0.928 457 A CB -0.119 18.070 19.000 -1.351 0.000 1.158 457 A HN 0.712 nan 8.150 nan 0.000 0.542 458 Y N 2.576 122.778 120.300 -0.164 0.000 2.352 458 Y HA 0.509 5.057 4.550 -0.004 0.000 0.339 458 Y C -0.599 175.371 175.900 0.117 0.000 0.992 458 Y CA -1.077 57.001 58.100 -0.036 0.000 1.100 458 Y CB 1.443 39.888 38.460 -0.026 0.000 1.192 458 Y HN 0.623 nan 8.280 nan 0.000 0.458 459 D N 4.754 124.850 120.400 -0.507 0.000 2.317 459 D HA 0.352 4.989 4.640 -0.004 0.000 0.234 459 D C 0.507 176.325 176.300 -0.804 0.000 1.112 459 D CA 0.274 54.037 54.000 -0.395 0.000 0.840 459 D CB 1.879 42.536 40.800 -0.240 0.000 1.078 459 D HN 0.831 nan 8.370 nan 0.000 0.486 460 A N 5.083 127.689 122.820 -0.356 0.000 1.845 460 A HA -0.146 4.172 4.320 -0.004 0.000 0.215 460 A C 2.071 179.554 177.584 -0.167 0.000 1.195 460 A CA 0.967 52.870 52.037 -0.224 0.000 0.616 460 A CB -0.435 18.660 19.000 0.158 0.000 0.832 460 A HN 0.692 nan 8.150 nan 0.000 0.443 461 I N 1.005 121.521 120.570 -0.089 0.000 2.142 461 I HA -0.198 3.970 4.170 -0.004 0.000 0.240 461 I C 2.857 178.916 176.117 -0.095 0.000 1.078 461 I CA 2.241 63.499 61.300 -0.069 0.000 1.343 461 I CB -1.668 36.308 38.000 -0.040 0.000 1.046 461 I HN 0.537 nan 8.210 nan 0.000 0.405 462 S N 0.544 116.170 115.700 -0.124 0.000 2.436 462 S HA 0.051 4.518 4.470 -0.004 0.000 0.228 462 S C 1.799 176.317 174.600 -0.138 0.000 1.014 462 S CA 0.739 58.872 58.200 -0.112 0.000 0.950 462 S CB -0.379 62.759 63.200 -0.102 0.000 0.784 462 S HN 0.660 nan 8.310 nan 0.000 0.504 463 G N 0.861 109.515 108.800 -0.243 0.000 2.160 463 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.251 463 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.251 463 G C -0.280 174.520 174.900 -0.167 0.000 1.008 463 G CA 0.343 45.308 45.100 -0.225 0.000 0.724 463 G HN 0.642 nan 8.290 nan 0.000 0.514 464 E N -0.551 119.517 120.200 -0.220 0.000 2.248 464 E HA 0.564 4.912 4.350 -0.004 0.000 0.272 464 E C 0.330 176.866 176.600 -0.105 0.000 1.008 464 E CA -0.854 55.474 56.400 -0.119 0.000 0.856 464 E CB 0.628 30.271 29.700 -0.096 0.000 1.120 464 E HN 0.070 nan 8.360 nan 0.000 0.397 465 M N 3.208 122.784 119.600 -0.041 0.000 2.628 465 M HA 0.142 4.619 4.480 -0.004 0.000 0.327 465 M C 0.662 176.919 176.300 -0.071 0.000 1.223 465 M CA -0.367 54.906 55.300 -0.045 0.000 1.221 465 M CB 0.365 32.957 32.600 -0.013 0.000 1.202 465 M HN 0.359 nan 8.290 nan 0.000 0.473 466 K N 1.928 122.257 120.400 -0.120 0.000 2.049 466 K HA -0.145 4.173 4.320 -0.004 0.000 0.219 466 K C 0.522 177.169 176.600 0.079 0.000 1.056 466 K CA 1.706 57.963 56.287 -0.050 0.000 0.946 466 K CB -0.059 32.382 32.500 -0.099 0.000 0.723 466 K HN 0.746 nan 8.250 nan 0.000 0.453 467 W N -0.089 121.224 121.300 0.020 0.000 3.167 467 W HA 0.580 5.238 4.660 -0.003 0.000 0.324 467 W C -1.198 175.325 176.519 0.006 0.000 1.230 467 W CA -0.746 56.605 57.345 0.009 0.000 1.184 467 W CB 0.959 30.422 29.460 0.006 0.000 1.414 467 W HN -0.162 nan 8.180 nan 0.000 0.551 468 E N 1.585 121.983 120.200 0.329 0.000 2.293 468 E HA 0.513 4.861 4.350 -0.004 0.000 0.270 468 E C -1.378 175.358 176.600 0.227 0.000 0.879 468 E CA -1.103 55.414 56.400 0.195 0.000 0.756 468 E CB 3.138 32.871 29.700 0.055 0.000 1.208 468 E HN 0.115 nan 8.360 nan 0.000 0.428 469 K N 1.738 122.252 120.400 0.190 0.000 2.501 469 K HA 0.422 4.739 4.320 -0.004 0.000 0.252 469 K C -1.371 175.256 176.600 0.044 0.000 0.934 469 K CA -0.648 55.712 56.287 0.123 0.000 0.797 469 K CB 1.848 34.450 32.500 0.171 0.000 1.270 469 K HN 0.410 nan 8.250 nan 0.000 0.431 470 M N 2.406 122.007 119.600 0.001 0.000 2.188 470 M HA 0.353 4.831 4.480 -0.004 0.000 0.357 470 M C -0.718 175.574 176.300 -0.014 0.000 1.204 470 M CA 0.214 55.491 55.300 -0.039 0.000 1.095 470 M CB 0.962 33.519 32.600 -0.072 0.000 1.604 470 M HN 0.365 nan 8.290 nan 0.000 0.464 471 E N 2.482 122.679 120.200 -0.005 0.000 2.221 471 E HA 0.299 4.646 4.350 -0.004 0.000 0.268 471 E C 0.141 176.709 176.600 -0.054 0.000 0.933 471 E CA -0.307 56.106 56.400 0.023 0.000 0.809 471 E CB 1.523 31.299 29.700 0.127 0.000 1.190 471 E HN 0.775 nan 8.360 nan 0.000 0.406 472 R N 1.124 121.539 120.500 -0.143 0.000 2.235 472 R HA 0.086 4.423 4.340 -0.004 0.000 0.213 472 R C 0.071 176.029 176.300 -0.570 0.000 1.059 472 R CA 1.026 56.894 56.100 -0.387 0.000 0.997 472 R CB 0.103 30.068 30.300 -0.559 0.000 0.884 472 R HN 0.198 nan 8.270 nan 0.000 0.462 473 F N 0.038 119.995 119.950 0.012 0.000 2.588 473 F HA 0.363 4.887 4.527 -0.004 0.000 0.314 473 F C -0.085 175.830 175.800 0.192 0.000 1.069 473 F CA -1.581 56.479 58.000 0.101 0.000 0.931 473 F CB 2.225 41.299 39.000 0.124 0.000 1.260 473 F HN -0.190 nan 8.300 nan 0.000 0.465 474 S N 1.560 117.586 115.700 0.542 0.000 2.555 474 S HA 0.028 4.496 4.470 -0.004 0.000 0.293 474 S C -0.181 174.690 174.600 0.451 0.000 1.248 474 S CA -0.391 58.092 58.200 0.471 0.000 1.096 474 S CB 0.706 64.300 63.200 0.657 0.000 0.881 474 S HN 0.471 nan 8.310 nan 0.000 0.498 475 V N 7.346 127.450 119.914 0.317 0.000 2.377 475 V HA 0.073 4.191 4.120 -0.004 0.000 0.254 475 V C 0.597 176.880 176.094 0.315 0.000 1.060 475 V CA 0.148 62.640 62.300 0.319 0.000 1.068 475 V CB -0.383 31.544 31.823 0.174 0.000 1.113 475 V HN 1.068 nan 8.190 nan 0.000 0.484 476 W N 5.213 126.628 121.300 0.192 0.000 2.996 476 W HA 0.285 4.943 4.660 -0.004 0.000 0.270 476 W C 1.436 178.095 176.519 0.233 0.000 1.280 476 W CA 0.517 57.970 57.345 0.179 0.000 1.549 476 W CB 0.497 30.064 29.460 0.178 0.000 1.079 476 W HN 0.733 nan 8.180 nan 0.000 0.629 477 G N 0.828 109.911 108.800 0.471 0.000 3.371 477 G HA2 0.371 4.328 3.960 -0.004 0.000 0.248 477 G HA3 0.371 4.328 3.960 -0.004 0.000 0.248 477 G C 0.608 175.755 174.900 0.412 0.000 1.161 477 G CA 0.397 45.773 45.100 0.460 0.000 0.796 477 G HN 0.346 nan 8.290 nan 0.000 0.539 478 G N -0.548 108.438 108.800 0.310 0.000 2.760 478 G HA2 0.281 4.239 3.960 -0.004 0.000 0.246 478 G HA3 0.281 4.239 3.960 -0.004 0.000 0.246 478 G C -0.058 175.053 174.900 0.351 0.000 1.359 478 G CA 0.127 45.404 45.100 0.295 0.000 0.861 478 G HN 1.545 nan 8.290 nan 0.000 0.541 479 T N -2.955 111.807 114.554 0.345 0.000 2.787 479 T HA 0.789 5.136 4.350 -0.004 0.000 0.297 479 T C -0.338 174.604 174.700 0.405 0.000 1.221 479 T CA 0.108 62.444 62.100 0.393 0.000 1.006 479 T CB 2.204 71.263 68.868 0.320 0.000 1.328 479 T HN 1.859 nan 8.240 nan 0.000 0.509 480 M N 1.277 121.141 119.600 0.439 0.000 2.324 480 M HA 0.692 5.169 4.480 -0.004 0.000 0.288 480 M C -1.907 174.659 176.300 0.443 0.000 1.097 480 M CA -0.746 54.818 55.300 0.440 0.000 0.928 480 M CB 1.882 34.731 32.600 0.415 0.000 1.648 480 M HN 1.135 nan 8.290 nan 0.000 0.460 481 A N 2.518 125.569 122.820 0.385 0.000 2.355 481 A HA 0.925 5.243 4.320 -0.004 0.000 0.324 481 A C -0.469 177.213 177.584 0.163 0.000 1.117 481 A CA -0.448 51.784 52.037 0.325 0.000 0.785 481 A CB 1.427 20.636 19.000 0.348 0.000 1.254 481 A HN 0.831 nan 8.150 nan 0.000 0.453 482 T N -1.903 112.699 114.554 0.079 0.000 2.916 482 T HA 0.630 4.978 4.350 -0.004 0.000 0.292 482 T C 0.899 175.492 174.700 -0.178 0.000 1.064 482 T CA 0.022 62.022 62.100 -0.167 0.000 1.011 482 T CB 1.542 70.439 68.868 0.049 0.000 1.152 482 T HN 1.398 nan 8.240 nan 0.000 0.510 483 A N 0.428 123.072 122.820 -0.294 0.000 2.125 483 A HA 0.252 4.570 4.320 -0.004 0.000 0.219 483 A C 2.128 179.718 177.584 0.010 0.000 1.156 483 A CA 1.291 53.295 52.037 -0.054 0.000 0.671 483 A CB -1.302 17.676 19.000 -0.036 0.000 0.794 483 A HN 1.166 nan 8.150 nan 0.000 0.459 484 G N -1.592 107.207 108.800 -0.002 0.000 2.848 484 G HA2 0.344 4.302 3.960 -0.004 0.000 0.208 484 G HA3 0.344 4.302 3.960 -0.004 0.000 0.208 484 G C 1.112 176.019 174.900 0.012 0.000 1.152 484 G CA 0.454 45.560 45.100 0.010 0.000 0.789 484 G HN 1.590 nan 8.290 nan 0.000 0.531 485 G N -0.859 107.960 108.800 0.031 0.000 2.137 485 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.237 485 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.237 485 G C 0.095 174.994 174.900 -0.002 0.000 1.002 485 G CA 0.265 45.383 45.100 0.029 0.000 0.702 485 G HN 0.511 nan 8.290 nan 0.000 0.515 486 L N -0.131 121.084 121.223 -0.012 0.000 2.342 486 L HA 0.847 5.185 4.340 -0.004 0.000 0.271 486 L C 0.249 177.073 176.870 -0.076 0.000 1.008 486 L CA -0.583 54.173 54.840 -0.141 0.000 0.818 486 L CB 2.500 44.370 42.059 -0.315 0.000 1.296 486 L HN 0.207 nan 8.230 nan 0.000 0.427 487 T N 1.172 115.641 114.554 -0.142 0.000 2.906 487 T HA 0.586 4.934 4.350 -0.004 0.000 0.302 487 T C -0.920 173.809 174.700 0.049 0.000 1.002 487 T CA -0.334 61.827 62.100 0.101 0.000 0.988 487 T CB 0.162 69.191 68.868 0.269 0.000 0.972 487 T HN 0.183 nan 8.240 nan 0.000 0.447 488 F N 4.895 125.016 119.950 0.285 0.000 2.399 488 F HA 0.753 5.277 4.527 -0.004 0.000 0.328 488 F C 0.016 176.067 175.800 0.418 0.000 1.084 488 F CA -0.599 57.572 58.000 0.284 0.000 1.053 488 F CB 1.152 40.249 39.000 0.162 0.000 1.209 488 F HN 0.727 nan 8.300 nan 0.000 0.502 489 Y N -0.558 119.967 120.300 0.375 0.000 2.662 489 Y HA 0.767 5.315 4.550 -0.004 0.000 0.334 489 Y C -1.664 174.404 175.900 0.280 0.000 1.185 489 Y CA -1.890 56.395 58.100 0.309 0.000 1.074 489 Y CB 0.539 39.163 38.460 0.272 0.000 1.330 489 Y HN 0.806 nan 8.280 nan 0.000 0.458 490 A N 1.376 124.360 122.820 0.273 0.000 2.354 490 A HA 0.897 5.214 4.320 -0.004 0.000 0.321 490 A C -0.293 177.463 177.584 0.287 0.000 1.125 490 A CA -0.279 51.853 52.037 0.159 0.000 0.799 490 A CB 1.224 20.349 19.000 0.208 0.000 1.293 490 A HN 1.245 nan 8.150 nan 0.000 0.452 491 T N -1.130 113.567 114.554 0.238 0.000 2.949 491 T HA 0.553 4.901 4.350 -0.004 0.000 0.287 491 T C 0.916 175.760 174.700 0.240 0.000 1.034 491 T CA -0.694 61.587 62.100 0.303 0.000 1.018 491 T CB 0.671 69.722 68.868 0.306 0.000 1.135 491 T HN 0.360 nan 8.240 nan 0.000 0.532 492 L N 0.340 121.692 121.223 0.215 0.000 2.156 492 L HA 0.041 4.378 4.340 -0.004 0.000 0.208 492 L C 1.558 178.423 176.870 -0.009 0.000 1.095 492 L CA 1.105 55.974 54.840 0.048 0.000 0.770 492 L CB -0.589 41.413 42.059 -0.095 0.000 0.914 492 L HN 0.774 nan 8.230 nan 0.000 0.439 493 D N -0.125 120.343 120.400 0.112 0.000 2.332 493 D HA 0.087 4.725 4.640 -0.004 0.000 0.244 493 D C 1.241 177.614 176.300 0.122 0.000 1.136 493 D CA 0.617 54.719 54.000 0.170 0.000 0.884 493 D CB -0.263 40.700 40.800 0.271 0.000 0.906 493 D HN 0.227 nan 8.370 nan 0.000 0.520 494 G N -0.723 108.096 108.800 0.031 0.000 2.171 494 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.238 494 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.238 494 G C -0.359 174.297 174.900 -0.407 0.000 1.039 494 G CA -0.390 44.605 45.100 -0.176 0.000 0.759 494 G HN 0.322 nan 8.290 nan 0.000 0.501 495 F N -0.925 119.012 119.950 -0.022 0.000 2.577 495 F HA 0.736 5.260 4.527 -0.004 0.000 0.318 495 F C 0.354 176.109 175.800 -0.075 0.000 1.065 495 F CA -1.275 56.675 58.000 -0.084 0.000 0.929 495 F CB 1.976 40.896 39.000 -0.133 0.000 1.237 495 F HN 0.076 nan 8.300 nan 0.000 0.468 496 I N 3.340 123.970 120.570 0.099 0.000 2.382 496 I HA 0.414 4.581 4.170 -0.004 0.000 0.286 496 I C -1.293 174.771 176.117 -0.088 0.000 1.002 496 I CA -0.307 61.010 61.300 0.029 0.000 1.135 496 I CB 0.666 38.707 38.000 0.068 0.000 1.288 496 I HN 0.614 nan 8.210 nan 0.000 0.448 497 K N 6.034 126.320 120.400 -0.191 0.000 2.238 497 K HA 0.863 5.180 4.320 -0.004 0.000 0.239 497 K C -1.076 175.534 176.600 0.017 0.000 0.987 497 K CA -0.965 55.212 56.287 -0.184 0.000 0.857 497 K CB 2.156 34.405 32.500 -0.418 0.000 1.154 497 K HN 0.575 nan 8.250 nan 0.000 0.439 498 A N 2.046 124.923 122.820 0.095 0.000 2.353 498 A HA 0.512 4.830 4.320 -0.004 0.000 0.299 498 A C -0.877 176.658 177.584 -0.083 0.000 1.089 498 A CA -0.767 51.182 52.037 -0.146 0.000 0.736 498 A CB 0.811 19.649 19.000 -0.270 0.000 1.195 498 A HN 0.690 nan 8.150 nan 0.000 0.447 499 R N 1.147 121.601 120.500 -0.076 0.000 2.787 499 R HA 0.372 4.710 4.340 -0.004 0.000 0.271 499 R C -0.964 175.231 176.300 -0.176 0.000 0.993 499 R CA -0.914 55.126 56.100 -0.102 0.000 0.993 499 R CB 1.503 31.763 30.300 -0.067 0.000 1.155 499 R HN 0.778 nan 8.270 nan 0.000 0.486 500 D N 0.489 120.741 120.400 -0.248 0.000 2.358 500 D HA 0.004 4.642 4.640 -0.004 0.000 0.258 500 D C 0.128 176.281 176.300 -0.245 0.000 1.223 500 D CA 0.409 54.278 54.000 -0.218 0.000 0.886 500 D CB 1.109 41.772 40.800 -0.228 0.000 1.120 500 D HN 0.377 nan 8.370 nan 0.000 0.482 501 S N 2.910 118.596 115.700 -0.024 0.000 2.500 501 S HA -0.104 4.364 4.470 -0.004 0.000 0.239 501 S C 0.982 175.789 174.600 0.346 0.000 0.989 501 S CA 0.562 58.897 58.200 0.225 0.000 0.951 501 S CB 0.249 63.570 63.200 0.202 0.000 0.759 501 S HN 0.568 nan 8.310 nan 0.000 0.523 502 D N 0.287 120.747 120.400 0.100 0.000 2.379 502 D HA 0.039 4.677 4.640 -0.004 0.000 0.218 502 D C 1.889 178.194 176.300 0.009 0.000 1.006 502 D CA 1.234 55.317 54.000 0.138 0.000 0.893 502 D CB 0.092 40.926 40.800 0.056 0.000 1.019 502 D HN 0.565 nan 8.370 nan 0.000 0.503 503 T N -3.468 110.902 114.554 -0.306 0.000 2.975 503 T HA 0.345 4.693 4.350 -0.004 0.000 0.257 503 T C 1.622 175.810 174.700 -0.854 0.000 1.003 503 T CA 0.631 62.498 62.100 -0.390 0.000 0.932 503 T CB 1.005 69.741 68.868 -0.220 0.000 1.087 503 T HN 0.116 nan 8.240 nan 0.000 0.512 504 G N 1.852 109.712 108.800 -1.566 0.000 2.179 504 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.257 504 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.257 504 G C -0.393 174.037 174.900 -0.783 0.000 1.010 504 G CA 0.156 44.063 45.100 -1.989 0.000 0.736 504 G HN 0.594 nan 8.290 nan 0.000 0.513 505 D N -0.450 119.652 120.400 -0.497 0.000 2.304 505 D HA 0.383 5.020 4.640 -0.004 0.000 0.247 505 D C 0.535 176.722 176.300 -0.189 0.000 1.089 505 D CA -0.414 53.428 54.000 -0.263 0.000 0.910 505 D CB 1.525 42.214 40.800 -0.185 0.000 1.199 505 D HN 0.139 nan 8.370 nan 0.000 0.426 506 L N 2.976 124.130 121.223 -0.115 0.000 2.325 506 L HA 0.045 4.383 4.340 -0.004 0.000 0.284 506 L C 0.307 177.156 176.870 -0.034 0.000 1.089 506 L CA 0.025 54.827 54.840 -0.064 0.000 0.836 506 L CB 0.449 42.473 42.059 -0.058 0.000 1.184 506 L HN 0.276 nan 8.230 nan 0.000 0.444 507 L N 5.244 126.467 121.223 -0.000 0.000 2.463 507 L HA 0.344 4.682 4.340 -0.004 0.000 0.219 507 L C -0.353 176.637 176.870 0.200 0.000 1.088 507 L CA 0.338 55.210 54.840 0.053 0.000 0.849 507 L CB -0.739 41.328 42.059 0.014 0.000 1.012 507 L HN 0.758 nan 8.230 nan 0.000 0.468 508 W N 0.350 121.616 121.300 -0.057 0.000 3.173 508 W HA 0.453 5.111 4.660 -0.004 0.000 0.313 508 W C -1.718 174.800 176.519 -0.001 0.000 1.228 508 W CA -1.320 56.020 57.345 -0.008 0.000 1.185 508 W CB 0.767 30.236 29.460 0.015 0.000 1.390 508 W HN -0.057 nan 8.180 nan 0.000 0.568 509 K N 3.225 123.034 120.400 -0.985 0.000 2.610 509 K HA 0.676 4.994 4.320 -0.004 0.000 0.278 509 K C -2.483 173.544 176.600 -0.955 0.000 0.964 509 K CA -0.823 54.881 56.287 -0.972 0.000 0.859 509 K CB 2.223 34.480 32.500 -0.406 0.000 1.434 509 K HN 0.482 nan 8.250 nan 0.000 0.410 510 F N 1.494 121.005 119.950 -0.733 0.000 2.565 510 F HA 0.489 5.014 4.527 -0.004 0.000 0.313 510 F C -1.073 174.673 175.800 -0.090 0.000 1.091 510 F CA -0.777 57.049 58.000 -0.289 0.000 0.915 510 F CB 2.319 41.288 39.000 -0.051 0.000 1.208 510 F HN 0.638 nan 8.300 nan 0.000 0.453 511 K N 6.250 126.028 120.400 -1.037 0.000 2.250 511 K HA 0.414 4.731 4.320 -0.004 0.000 0.285 511 K C -1.175 174.872 176.600 -0.921 0.000 1.097 511 K CA 0.034 55.665 56.287 -1.093 0.000 0.913 511 K CB -0.272 31.691 32.500 -0.894 0.000 1.179 511 K HN 0.718 nan 8.250 nan 0.000 0.462 512 L N 5.972 126.897 121.223 -0.496 0.000 2.475 512 L HA 0.252 4.589 4.340 -0.004 0.000 0.253 512 L C -1.252 175.342 176.870 -0.459 0.000 1.198 512 L CA -1.917 52.749 54.840 -0.289 0.000 0.814 512 L CB 0.417 42.396 42.059 -0.134 0.000 1.134 512 L HN 0.555 nan 8.230 nan 0.000 0.478 513 P HA -0.090 nan 4.420 nan 0.000 0.216 513 P C 0.006 177.119 177.300 -0.312 0.000 1.150 513 P CA 0.952 63.749 63.100 -0.505 0.000 0.837 513 P CB 0.300 31.588 31.700 -0.687 0.000 0.786 514 S N -2.704 112.842 115.700 -0.255 0.000 2.671 514 S HA 0.644 5.112 4.470 -0.004 0.000 0.277 514 S C -0.176 174.420 174.600 -0.006 0.000 1.165 514 S CA -0.596 57.566 58.200 -0.063 0.000 0.822 514 S CB 0.726 63.960 63.200 0.057 0.000 1.150 514 S HN 0.058 nan 8.310 nan 0.000 0.479 515 G N 0.465 109.272 108.800 0.012 0.000 2.614 515 G HA2 0.475 4.432 3.960 -0.004 0.000 0.239 515 G HA3 0.475 4.432 3.960 -0.004 0.000 0.239 515 G C -0.780 174.190 174.900 0.117 0.000 1.240 515 G CA -0.165 44.961 45.100 0.043 0.000 0.842 515 G HN 0.735 nan 8.290 nan 0.000 0.584 516 V N 1.373 121.383 119.914 0.160 0.000 2.581 516 V HA 0.453 4.570 4.120 -0.004 0.000 0.303 516 V C 0.816 177.073 176.094 0.272 0.000 1.041 516 V CA -0.410 62.024 62.300 0.224 0.000 0.907 516 V CB 1.657 33.628 31.823 0.246 0.000 0.994 516 V HN 0.812 nan 8.190 nan 0.000 0.442 517 I N 0.250 121.012 120.570 0.320 0.000 4.390 517 I HA 0.614 4.782 4.170 -0.004 0.000 0.334 517 I C 0.555 176.971 176.117 0.498 0.000 1.379 517 I CA -0.157 61.410 61.300 0.445 0.000 1.197 517 I CB 0.620 38.857 38.000 0.396 0.000 1.396 517 I HN 0.582 nan 8.210 nan 0.000 0.511 518 G N 1.415 110.464 108.800 0.415 0.000 2.597 518 G HA2 0.550 4.507 3.960 -0.004 0.000 0.317 518 G HA3 0.550 4.507 3.960 -0.004 0.000 0.317 518 G C -1.009 174.129 174.900 0.397 0.000 1.230 518 G CA -0.468 44.891 45.100 0.431 0.000 0.996 518 G HN 0.418 nan 8.290 nan 0.000 0.490 519 H N -0.557 118.676 119.070 0.272 0.000 2.502 519 H HA 0.587 5.140 4.556 -0.004 0.000 0.338 519 H C -2.620 172.776 175.328 0.113 0.000 1.155 519 H CA -2.483 53.692 56.048 0.212 0.000 1.237 519 H CB 1.619 31.492 29.762 0.185 0.000 1.534 519 H HN 0.264 nan 8.280 nan 0.000 0.523 520 P HA 0.149 nan 4.420 nan 0.000 0.274 520 P C -0.481 176.686 177.300 -0.221 0.000 1.246 520 P CA -0.379 62.701 63.100 -0.034 0.000 0.795 520 P CB 1.199 32.946 31.700 0.078 0.000 1.006 521 M N -1.547 117.812 119.600 -0.401 0.000 2.683 521 M HA 0.741 5.219 4.480 -0.004 0.000 0.274 521 M C -0.836 175.264 176.300 -0.334 0.000 1.272 521 M CA -0.561 54.263 55.300 -0.793 0.000 0.833 521 M CB 1.546 33.187 32.600 -1.599 0.000 1.708 521 M HN 0.247 nan 8.290 nan 0.000 0.463 522 T N 0.433 114.933 114.554 -0.090 0.000 2.900 522 T HA 0.883 5.231 4.350 -0.004 0.000 0.303 522 T C -2.148 172.829 174.700 0.462 0.000 1.142 522 T CA -0.465 61.739 62.100 0.173 0.000 1.007 522 T CB 1.224 70.118 68.868 0.044 0.000 1.156 522 T HN 1.159 nan 8.240 nan 0.000 0.490 523 Y N 0.140 120.529 120.300 0.149 0.000 2.624 523 Y HA 0.788 5.336 4.550 -0.004 0.000 0.334 523 Y C -1.250 174.782 175.900 0.221 0.000 1.155 523 Y CA -1.451 56.770 58.100 0.202 0.000 1.046 523 Y CB 1.197 39.776 38.460 0.198 0.000 1.316 523 Y HN 0.621 nan 8.280 nan 0.000 0.457 524 K N 2.331 122.839 120.400 0.180 0.000 2.265 524 K HA 0.393 4.711 4.320 -0.004 0.000 0.267 524 K C -1.764 174.975 176.600 0.232 0.000 0.994 524 K CA -0.318 56.028 56.287 0.098 0.000 0.860 524 K CB 0.638 33.180 32.500 0.070 0.000 1.099 524 K HN 0.872 nan 8.250 nan 0.000 0.448 525 H N 3.471 122.624 119.070 0.139 0.000 2.865 525 H HA 0.208 4.762 4.556 -0.004 0.000 0.362 525 H C -0.899 174.531 175.328 0.170 0.000 1.114 525 H CA -0.162 56.001 56.048 0.191 0.000 1.208 525 H CB 1.482 31.394 29.762 0.250 0.000 1.727 525 H HN 0.842 nan 8.280 nan 0.000 0.534 526 D N 3.260 123.402 120.400 -0.429 0.000 2.911 526 D HA -0.169 4.469 4.640 -0.004 0.000 0.227 526 D C 1.060 177.313 176.300 -0.079 0.000 1.164 526 D CA 2.317 56.167 54.000 -0.250 0.000 0.782 526 D CB -1.332 39.406 40.800 -0.103 0.000 1.094 526 D HN 1.161 nan 8.370 nan 0.000 0.425 527 G N -0.368 108.393 108.800 -0.065 0.000 2.155 527 G HA2 -0.367 3.590 3.960 -0.004 0.000 0.257 527 G HA3 -0.367 3.590 3.960 -0.004 0.000 0.257 527 G C 0.289 175.144 174.900 -0.074 0.000 0.983 527 G CA 0.643 45.712 45.100 -0.053 0.000 0.676 527 G HN 0.713 nan 8.290 nan 0.000 0.528 528 R N 0.101 120.548 120.500 -0.089 0.000 2.561 528 R HA 0.545 4.882 4.340 -0.004 0.000 0.297 528 R C -0.116 175.958 176.300 -0.376 0.000 0.969 528 R CA -0.714 55.231 56.100 -0.259 0.000 0.879 528 R CB 0.953 31.029 30.300 -0.373 0.000 1.178 528 R HN 0.295 nan 8.270 nan 0.000 0.445 529 Q N 3.795 123.364 119.800 -0.385 0.000 2.279 529 Q HA 0.186 4.523 4.340 -0.004 0.000 0.256 529 Q C -1.582 174.101 176.000 -0.528 0.000 0.937 529 Q CA -0.245 55.354 55.803 -0.340 0.000 0.933 529 Q CB 0.744 29.363 28.738 -0.199 0.000 1.189 529 Q HN 0.545 nan 8.270 nan 0.000 0.417 530 Y N 1.552 121.588 120.300 -0.440 0.000 2.509 530 Y HA 0.522 5.070 4.550 -0.004 0.000 0.341 530 Y C -0.429 175.305 175.900 -0.276 0.000 1.038 530 Y CA -1.000 56.869 58.100 -0.385 0.000 1.089 530 Y CB 2.090 40.235 38.460 -0.525 0.000 1.241 530 Y HN 0.325 nan 8.280 nan 0.000 0.468 531 V N 2.685 122.601 119.914 0.003 0.000 2.349 531 V HA 0.709 4.827 4.120 -0.004 0.000 0.284 531 V C -0.281 175.843 176.094 0.051 0.000 1.014 531 V CA -0.775 61.457 62.300 -0.113 0.000 0.826 531 V CB 0.755 32.307 31.823 -0.452 0.000 1.009 531 V HN 0.876 nan 8.190 nan 0.000 0.431 532 A N 5.774 128.622 122.820 0.046 0.000 2.306 532 A HA 0.967 5.285 4.320 -0.004 0.000 0.330 532 A C -0.740 176.821 177.584 -0.038 0.000 1.146 532 A CA -0.569 51.475 52.037 0.013 0.000 0.827 532 A CB 1.327 20.295 19.000 -0.054 0.000 1.178 532 A HN 0.833 nan 8.150 nan 0.000 0.490 533 I N 0.483 121.072 120.570 0.031 0.000 3.004 533 I HA 0.446 4.614 4.170 -0.004 0.000 0.305 533 I C -1.208 174.956 176.117 0.078 0.000 1.312 533 I CA -0.979 60.351 61.300 0.051 0.000 0.992 533 I CB 1.969 40.045 38.000 0.126 0.000 1.282 533 I HN 0.720 nan 8.210 nan 0.000 0.449 534 M N 5.686 125.326 119.600 0.066 0.000 2.336 534 M HA 0.403 4.881 4.480 -0.004 0.000 0.342 534 M C -1.589 174.769 176.300 0.096 0.000 1.128 534 M CA -0.702 54.603 55.300 0.009 0.000 1.016 534 M CB 1.571 34.189 32.600 0.031 0.000 1.665 534 M HN 0.412 nan 8.290 nan 0.000 0.445 535 Y N -1.022 119.288 120.300 0.017 0.000 2.524 535 Y HA 0.902 5.450 4.550 -0.004 0.000 0.344 535 Y C -0.016 175.811 175.900 -0.120 0.000 1.012 535 Y CA -1.545 56.550 58.100 -0.008 0.000 1.068 535 Y CB 1.703 40.154 38.460 -0.016 0.000 1.249 535 Y HN 0.846 nan 8.280 nan 0.000 0.468 536 G N 1.352 110.224 108.800 0.119 0.000 2.246 536 G HA2 0.148 4.106 3.960 -0.004 0.000 0.196 536 G HA3 0.148 4.106 3.960 -0.004 0.000 0.196 536 G C -1.476 173.485 174.900 0.102 0.000 2.264 536 G CA -0.598 44.509 45.100 0.012 0.000 1.089 536 G HN 0.932 nan 8.290 nan 0.000 0.599 537 V N 1.627 121.579 119.914 0.064 0.000 2.901 537 V HA 0.703 4.820 4.120 -0.004 0.000 0.307 537 V C 1.161 177.257 176.094 0.003 0.000 1.084 537 V CA 2.512 64.824 62.300 0.019 0.000 1.184 537 V CB 1.323 33.121 31.823 -0.043 0.000 0.941 537 V HN 2.240 nan 8.190 nan 0.000 0.493 538 G N 2.871 111.648 108.800 -0.038 0.000 2.452 538 G HA2 0.605 4.563 3.960 -0.004 0.000 0.224 538 G HA3 0.605 4.563 3.960 -0.004 0.000 0.224 538 G C 0.184 175.048 174.900 -0.060 0.000 1.208 538 G CA 0.218 45.292 45.100 -0.044 0.000 0.946 538 G HN 2.153 nan 8.290 nan 0.000 0.481 539 G N -1.631 107.198 108.800 0.048 0.000 2.698 539 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.233 539 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.233 539 G C 0.880 175.811 174.900 0.052 0.000 1.352 539 G CA 0.853 46.011 45.100 0.096 0.000 0.879 539 G HN 1.709 nan 8.290 nan 0.000 0.567 540 W N 2.422 123.630 121.300 -0.153 0.000 2.332 540 W HA -0.019 4.639 4.660 -0.003 0.000 0.321 540 W C 0.598 176.829 176.519 -0.480 0.000 1.219 540 W CA 3.314 60.541 57.345 -0.196 0.000 1.277 540 W CB -1.701 27.776 29.460 0.028 0.000 1.161 540 W HN 0.533 nan 8.180 nan 0.000 0.476 541 P HA -0.127 nan 4.420 nan 0.000 0.218 541 P C 1.429 178.236 177.300 -0.822 0.000 1.146 541 P CA 2.663 64.895 63.100 -1.447 0.000 0.813 541 P CB -0.549 29.942 31.700 -2.016 0.000 0.778 542 G N 0.069 108.596 108.800 -0.456 0.000 2.986 542 G HA2 0.028 3.986 3.960 -0.004 0.000 0.213 542 G HA3 0.028 3.986 3.960 -0.004 0.000 0.213 542 G C 1.543 176.404 174.900 -0.066 0.000 1.156 542 G CA 0.425 45.384 45.100 -0.234 0.000 0.763 542 G HN 0.268 nan 8.290 nan 0.000 0.547 543 V N -0.378 119.574 119.914 0.063 0.000 2.439 543 V HA -0.118 3.999 4.120 -0.004 0.000 0.253 543 V C 2.551 178.810 176.094 0.275 0.000 1.074 543 V CA 2.198 64.677 62.300 0.298 0.000 1.076 543 V CB -1.157 30.833 31.823 0.278 0.000 0.664 543 V HN 0.200 nan 8.190 nan 0.000 0.461 544 G N -0.352 108.526 108.800 0.131 0.000 2.408 544 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.217 544 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.217 544 G C 1.580 176.521 174.900 0.068 0.000 1.150 544 G CA 0.964 46.132 45.100 0.114 0.000 0.776 544 G HN 0.537 nan 8.290 nan 0.000 0.542 545 L N 0.401 121.631 121.223 0.011 0.000 2.095 545 L HA 0.040 4.378 4.340 -0.004 0.000 0.204 545 L C 2.845 179.650 176.870 -0.108 0.000 1.080 545 L CA 0.631 55.450 54.840 -0.034 0.000 0.759 545 L CB -0.063 41.965 42.059 -0.052 0.000 0.914 545 L HN 0.103 nan 8.230 nan 0.000 0.439 546 V N -0.474 119.311 119.914 -0.215 0.000 2.515 546 V HA -0.240 3.877 4.120 -0.004 0.000 0.250 546 V C 1.536 177.226 176.094 -0.673 0.000 1.058 546 V CA 1.705 63.683 62.300 -0.536 0.000 1.064 546 V CB -0.552 30.737 31.823 -0.890 0.000 0.675 546 V HN 0.362 nan 8.190 nan 0.000 0.461 547 F N -1.074 118.817 119.950 -0.098 0.000 2.639 547 F HA 0.379 4.904 4.527 -0.004 0.000 0.302 547 F C 0.558 176.341 175.800 -0.028 0.000 1.097 547 F CA -0.477 57.489 58.000 -0.057 0.000 1.294 547 F CB 0.014 38.979 39.000 -0.058 0.000 1.027 547 F HN 0.017 nan 8.300 nan 0.000 0.550 548 D N 2.159 122.608 120.400 0.080 0.000 2.812 548 D HA -0.170 4.468 4.640 -0.004 0.000 0.237 548 D C -0.716 175.629 176.300 0.075 0.000 1.162 548 D CA 0.592 54.629 54.000 0.060 0.000 0.740 548 D CB -0.752 40.074 40.800 0.044 0.000 1.000 548 D HN 0.187 nan 8.370 nan 0.000 0.416 549 L N -0.494 120.777 121.223 0.081 0.000 2.325 549 L HA 0.733 5.071 4.340 -0.004 0.000 0.278 549 L C 1.367 178.270 176.870 0.054 0.000 1.023 549 L CA -0.453 54.426 54.840 0.065 0.000 0.811 549 L CB 1.705 43.807 42.059 0.072 0.000 1.249 549 L HN 0.151 nan 8.230 nan 0.000 0.431 550 A N 0.823 123.668 122.820 0.041 0.000 2.138 550 A HA 0.061 4.379 4.320 -0.004 0.000 0.203 550 A C 0.426 178.032 177.584 0.038 0.000 1.286 550 A CA 0.003 52.064 52.037 0.039 0.000 0.929 550 A CB 0.061 19.079 19.000 0.030 0.000 0.975 550 A HN 0.743 nan 8.150 nan 0.000 0.480 551 D N 1.263 121.680 120.400 0.029 0.000 2.371 551 D HA 0.176 4.814 4.640 -0.004 0.000 0.256 551 D C -1.165 175.158 176.300 0.038 0.000 1.193 551 D CA -1.651 52.364 54.000 0.024 0.000 0.881 551 D CB 1.109 41.913 40.800 0.007 0.000 1.143 551 D HN 0.091 nan 8.370 nan 0.000 0.473 552 P HA -0.175 nan 4.420 nan 0.000 0.221 552 P C 0.925 178.261 177.300 0.059 0.000 1.145 552 P CA 1.234 64.371 63.100 0.061 0.000 0.795 552 P CB -0.056 31.683 31.700 0.064 0.000 0.775 553 T N -4.044 110.535 114.554 0.041 0.000 3.065 553 T HA 0.396 4.743 4.350 -0.004 0.000 0.252 553 T C 1.119 175.834 174.700 0.025 0.000 1.099 553 T CA 0.100 62.220 62.100 0.033 0.000 1.063 553 T CB -0.474 68.401 68.868 0.012 0.000 0.948 553 T HN 0.070 nan 8.240 nan 0.000 0.506 554 A N 0.911 123.743 122.820 0.019 0.000 2.387 554 A HA 0.520 4.838 4.320 -0.004 0.000 0.251 554 A C 1.670 179.281 177.584 0.045 0.000 1.113 554 A CA 0.176 52.213 52.037 0.001 0.000 0.794 554 A CB -1.227 17.772 19.000 -0.002 0.000 1.069 554 A HN 1.554 nan 8.150 nan 0.000 0.506 555 G N -1.277 107.536 108.800 0.021 0.000 2.273 555 G HA2 -0.087 3.871 3.960 -0.004 0.000 0.280 555 G HA3 -0.087 3.871 3.960 -0.004 0.000 0.280 555 G C 0.425 175.493 174.900 0.280 0.000 1.047 555 G CA 0.267 45.438 45.100 0.118 0.000 0.869 555 G HN 1.773 nan 8.290 nan 0.000 0.502 556 L N -3.219 118.078 121.223 0.124 0.000 4.179 556 L HA -0.276 4.062 4.340 -0.004 0.000 0.418 556 L C 2.040 179.094 176.870 0.308 0.000 1.168 556 L CA 1.206 56.157 54.840 0.186 0.000 0.972 556 L CB -1.497 40.750 42.059 0.315 0.000 2.005 556 L HN 2.077 nan 8.230 nan 0.000 0.935 557 G N -1.404 107.509 108.800 0.189 0.000 2.194 557 G HA2 -0.324 3.634 3.960 -0.004 0.000 0.236 557 G HA3 -0.324 3.634 3.960 -0.004 0.000 0.236 557 G C 0.785 175.748 174.900 0.106 0.000 0.987 557 G CA 0.808 45.987 45.100 0.132 0.000 0.635 557 G HN 0.710 nan 8.290 nan 0.000 0.520 558 S N -0.244 115.534 115.700 0.131 0.000 2.461 558 S HA 0.143 4.611 4.470 -0.004 0.000 0.228 558 S C 2.212 176.922 174.600 0.183 0.000 1.005 558 S CA 1.497 59.726 58.200 0.048 0.000 0.942 558 S CB -0.016 63.056 63.200 -0.213 0.000 0.776 558 S HN 0.726 nan 8.310 nan 0.000 0.514 559 V N 2.601 122.607 119.914 0.153 0.000 2.255 559 V HA -0.135 3.983 4.120 -0.004 0.000 0.247 559 V C 2.917 179.099 176.094 0.148 0.000 1.051 559 V CA 2.126 64.514 62.300 0.147 0.000 1.018 559 V CB -1.641 30.245 31.823 0.105 0.000 0.641 559 V HN 0.654 nan 8.190 nan 0.000 0.445 560 G N -0.795 108.073 108.800 0.114 0.000 2.422 560 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.218 560 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.218 560 G C 1.668 176.615 174.900 0.078 0.000 1.146 560 G CA 0.928 46.086 45.100 0.096 0.000 0.769 560 G HN 0.639 nan 8.290 nan 0.000 0.547 561 A N -0.318 122.535 122.820 0.056 0.000 2.066 561 A HA 0.352 4.670 4.320 -0.004 0.000 0.218 561 A C 1.465 178.832 177.584 -0.362 0.000 1.157 561 A CA 0.595 52.559 52.037 -0.122 0.000 0.670 561 A CB -0.212 18.690 19.000 -0.164 0.000 0.804 561 A HN 0.321 nan 8.150 nan 0.000 0.453 562 F N -0.405 119.595 119.950 0.083 0.000 2.698 562 F HA 0.172 4.697 4.527 -0.004 0.000 0.304 562 F C 1.671 177.544 175.800 0.123 0.000 1.108 562 F CA -0.082 57.987 58.000 0.116 0.000 1.263 562 F CB 0.413 39.411 39.000 -0.002 0.000 1.013 562 F HN 0.252 nan 8.300 nan 0.000 0.532 563 K N -0.100 120.421 120.400 0.200 0.000 2.360 563 K HA -0.104 4.213 4.320 -0.004 0.000 0.201 563 K C 1.441 178.154 176.600 0.188 0.000 1.046 563 K CA 1.123 57.508 56.287 0.164 0.000 0.940 563 K CB -0.062 32.508 32.500 0.116 0.000 0.748 563 K HN 0.128 nan 8.250 nan 0.000 0.465 564 R N 0.396 121.060 120.500 0.273 0.000 2.254 564 R HA 0.091 4.429 4.340 -0.004 0.000 0.195 564 R C 2.034 178.657 176.300 0.538 0.000 0.957 564 R CA 0.144 56.466 56.100 0.371 0.000 1.024 564 R CB -0.590 29.965 30.300 0.425 0.000 0.952 564 R HN 0.189 nan 8.270 nan 0.000 0.484 565 L N 2.129 123.612 121.223 0.433 0.000 2.129 565 L HA -0.211 4.127 4.340 -0.004 0.000 0.212 565 L C 2.300 179.290 176.870 0.201 0.000 1.087 565 L CA 1.844 56.782 54.840 0.163 0.000 0.757 565 L CB -0.571 41.439 42.059 -0.082 0.000 0.896 565 L HN 0.198 nan 8.230 nan 0.000 0.434 566 Q N -0.680 119.208 119.800 0.146 0.000 2.439 566 Q HA -0.211 4.127 4.340 -0.004 0.000 0.211 566 Q C 1.563 177.575 176.000 0.020 0.000 0.978 566 Q CA 1.508 57.350 55.803 0.066 0.000 0.897 566 Q CB 0.008 28.774 28.738 0.046 0.000 0.956 566 Q HN 0.668 nan 8.270 nan 0.000 0.483 567 E N -1.252 118.945 120.200 -0.005 0.000 2.478 567 E HA -0.026 4.322 4.350 -0.004 0.000 0.194 567 E C 0.340 176.638 176.600 -0.502 0.000 1.045 567 E CA 0.204 56.432 56.400 -0.287 0.000 0.868 567 E CB 0.367 29.800 29.700 -0.446 0.000 0.885 567 E HN 0.402 nan 8.360 nan 0.000 0.505 568 F N -0.795 119.203 119.950 0.079 0.000 2.752 568 F HA 0.239 4.764 4.527 -0.004 0.000 0.310 568 F C 0.790 176.587 175.800 -0.004 0.000 1.097 568 F CA -0.039 58.008 58.000 0.078 0.000 1.238 568 F CB 1.464 40.580 39.000 0.194 0.000 1.061 568 F HN -0.234 nan 8.300 nan 0.000 0.591 569 T N -0.547 114.077 114.554 0.116 0.000 2.840 569 T HA 0.425 4.773 4.350 -0.004 0.000 0.317 569 T C -1.453 173.241 174.700 -0.010 0.000 1.401 569 T CA -0.503 61.610 62.100 0.023 0.000 1.028 569 T CB 1.630 70.502 68.868 0.006 0.000 1.317 569 T HN -0.207 nan 8.240 nan 0.000 0.495 570 Q N 1.340 121.123 119.800 -0.029 0.000 2.814 570 Q HA 0.562 4.900 4.340 -0.004 0.000 0.283 570 Q C -0.102 175.880 176.000 -0.030 0.000 1.071 570 Q CA -0.915 54.868 55.803 -0.033 0.000 0.849 570 Q CB 1.715 30.432 28.738 -0.035 0.000 1.437 570 Q HN 0.712 nan 8.270 nan 0.000 0.492 571 M N -0.253 119.330 119.600 -0.029 0.000 2.157 571 M HA 0.498 4.975 4.480 -0.004 0.000 0.304 571 M C 0.550 176.853 176.300 0.004 0.000 1.171 571 M CA 0.364 55.657 55.300 -0.013 0.000 1.157 571 M CB 0.526 33.121 32.600 -0.008 0.000 1.403 571 M HN 0.803 nan 8.290 nan 0.000 0.473 572 G N -0.908 107.901 108.800 0.015 0.000 2.428 572 G HA2 0.614 4.572 3.960 -0.004 0.000 0.304 572 G HA3 0.614 4.572 3.960 -0.004 0.000 0.304 572 G C -1.571 173.248 174.900 -0.136 0.000 1.303 572 G CA -0.172 44.934 45.100 0.011 0.000 0.825 572 G HN 0.984 nan 8.290 nan 0.000 0.484 573 G N -1.470 107.165 108.800 -0.276 0.000 2.139 573 G HA2 0.798 4.755 3.960 -0.004 0.000 0.315 573 G HA3 0.798 4.755 3.960 -0.004 0.000 0.315 573 G C -0.261 174.174 174.900 -0.776 0.000 1.599 573 G CA 0.947 45.506 45.100 -0.901 0.000 0.960 573 G HN 2.237 nan 8.290 nan 0.000 0.615 574 G N -1.353 106.764 108.800 -1.138 0.000 2.315 574 G HA2 0.670 4.628 3.960 -0.004 0.000 0.294 574 G HA3 0.670 4.628 3.960 -0.004 0.000 0.294 574 G C -1.780 172.576 174.900 -0.907 0.000 1.300 574 G CA 0.290 44.872 45.100 -0.864 0.000 0.843 574 G HN 1.885 nan 8.290 nan 0.000 0.527 575 V N 0.048 119.738 119.914 -0.374 0.000 2.735 575 V HA 0.900 5.018 4.120 -0.004 0.000 0.310 575 V C -0.666 175.407 176.094 -0.035 0.000 1.061 575 V CA -0.817 61.380 62.300 -0.171 0.000 0.913 575 V CB 1.748 33.522 31.823 -0.082 0.000 1.005 575 V HN 1.086 nan 8.190 nan 0.000 0.428 576 M N 6.176 125.803 119.600 0.047 0.000 2.326 576 M HA 0.730 5.208 4.480 -0.004 0.000 0.306 576 M C -1.776 174.406 176.300 -0.197 0.000 1.054 576 M CA -0.446 54.807 55.300 -0.078 0.000 0.922 576 M CB 1.911 34.567 32.600 0.093 0.000 1.632 576 M HN 0.533 nan 8.290 nan 0.000 0.436 577 V N 4.914 124.470 119.914 -0.597 0.000 2.667 577 V HA 0.636 4.754 4.120 -0.004 0.000 0.308 577 V C -0.905 174.970 176.094 -0.365 0.000 1.048 577 V CA -0.447 61.577 62.300 -0.461 0.000 0.928 577 V CB 1.791 32.977 31.823 -1.063 0.000 1.004 577 V HN 0.757 nan 8.190 nan 0.000 0.444 578 F N 1.002 120.877 119.950 -0.125 0.000 2.631 578 F HA 0.882 5.407 4.527 -0.004 0.000 0.328 578 F C 0.346 176.103 175.800 -0.071 0.000 1.067 578 F CA -0.496 57.447 58.000 -0.095 0.000 0.969 578 F CB 2.276 41.204 39.000 -0.120 0.000 1.332 578 F HN 0.628 nan 8.300 nan 0.000 0.490 579 S N 0.087 115.832 115.700 0.074 0.000 2.627 579 S HA 0.512 4.980 4.470 -0.004 0.000 0.268 579 S C -2.031 172.506 174.600 -0.105 0.000 1.130 579 S CA -1.156 56.971 58.200 -0.121 0.000 0.819 579 S CB 0.777 63.824 63.200 -0.256 0.000 1.100 579 S HN 0.433 nan 8.310 nan 0.000 0.465 580 L N 2.565 123.698 121.223 -0.150 0.000 2.534 580 L HA 0.263 4.601 4.340 -0.004 0.000 0.271 580 L C 0.612 177.444 176.870 -0.063 0.000 1.178 580 L CA 1.351 56.125 54.840 -0.109 0.000 0.907 580 L CB -1.020 40.972 42.059 -0.111 0.000 1.164 580 L HN 0.983 nan 8.230 nan 0.000 0.482 581 D N 2.878 123.261 120.400 -0.029 0.000 2.911 581 D HA -0.197 4.441 4.640 -0.004 0.000 0.227 581 D C 1.198 177.503 176.300 0.008 0.000 1.164 581 D CA 1.078 55.079 54.000 0.000 0.000 0.782 581 D CB -0.685 40.114 40.800 -0.003 0.000 1.094 581 D HN 1.080 nan 8.370 nan 0.000 0.425 582 G N 0.284 109.086 108.800 0.003 0.000 2.361 582 G HA2 -0.354 3.603 3.960 -0.004 0.000 0.294 582 G HA3 -0.354 3.603 3.960 -0.004 0.000 0.294 582 G C 0.314 175.250 174.900 0.060 0.000 1.004 582 G CA 0.894 46.005 45.100 0.019 0.000 0.870 582 G HN 0.444 nan 8.290 nan 0.000 0.510 583 E N 0.085 120.305 120.200 0.034 0.000 2.404 583 E HA 0.501 4.849 4.350 -0.004 0.000 0.261 583 E C 0.753 177.444 176.600 0.153 0.000 1.074 583 E CA 0.796 57.230 56.400 0.056 0.000 0.917 583 E CB 1.398 31.097 29.700 -0.001 0.000 0.965 583 E HN 1.020 nan 8.360 nan 0.000 0.433 584 S N -0.339 115.464 115.700 0.172 0.000 2.636 584 S HA 0.304 4.772 4.470 -0.004 0.000 0.266 584 S C -2.586 172.060 174.600 0.076 0.000 1.147 584 S CA -1.073 57.271 58.200 0.240 0.000 0.815 584 S CB 1.231 64.620 63.200 0.315 0.000 1.119 584 S HN 0.074 nan 8.310 nan 0.000 0.470 585 P HA 0.016 nan 4.420 nan 0.000 0.221 585 P C 0.228 177.376 177.300 -0.254 0.000 1.145 585 P CA 1.136 64.094 63.100 -0.237 0.000 0.795 585 P CB -0.203 31.215 31.700 -0.471 0.000 0.775 586 Y N -1.696 118.600 120.300 -0.007 0.000 2.461 586 Y HA 0.172 4.720 4.550 -0.004 0.000 0.277 586 Y C 2.129 178.038 175.900 0.015 0.000 1.182 586 Y CA 0.039 58.136 58.100 -0.006 0.000 1.276 586 Y CB -0.824 37.629 38.460 -0.012 0.000 1.087 586 Y HN -0.101 nan 8.280 nan 0.000 0.519 587 S N -0.477 115.305 115.700 0.137 0.000 2.474 587 S HA -0.133 4.335 4.470 -0.004 0.000 0.235 587 S C 0.605 175.250 174.600 0.076 0.000 0.997 587 S CA 0.994 59.251 58.200 0.096 0.000 0.949 587 S CB -0.229 63.011 63.200 0.067 0.000 0.766 587 S HN 0.387 nan 8.310 nan 0.000 0.517 588 D N 0.847 121.293 120.400 0.077 0.000 2.485 588 D HA 0.272 4.910 4.640 -0.004 0.000 0.221 588 D C -1.824 174.530 176.300 0.091 0.000 1.112 588 D CA -2.573 51.464 54.000 0.060 0.000 0.911 588 D CB 1.035 41.857 40.800 0.037 0.000 1.019 588 D HN -0.063 nan 8.370 nan 0.000 0.516 589 P HA -0.229 nan 4.420 nan 0.000 0.222 589 P C 0.552 177.898 177.300 0.075 0.000 1.157 589 P CA 1.342 64.484 63.100 0.070 0.000 0.905 589 P CB 0.161 31.885 31.700 0.040 0.000 0.792 590 N N -1.558 117.179 118.700 0.061 0.000 2.573 590 N HA -0.031 4.706 4.740 -0.004 0.000 0.187 590 N C -0.152 175.403 175.510 0.075 0.000 1.107 590 N CA 0.319 53.402 53.050 0.055 0.000 0.918 590 N CB -0.607 37.900 38.487 0.034 0.000 0.966 590 N HN 0.038 nan 8.380 nan 0.000 0.448 591 V N 0.314 120.296 119.914 0.114 0.000 2.521 591 V HA 0.306 4.424 4.120 -0.004 0.000 0.286 591 V C 1.441 177.672 176.094 0.229 0.000 1.034 591 V CA 0.560 62.934 62.300 0.123 0.000 1.045 591 V CB 0.345 32.209 31.823 0.069 0.000 0.974 591 V HN 0.528 nan 8.190 nan 0.000 0.480 592 G N 3.467 112.358 108.800 0.153 0.000 2.159 592 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.256 592 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.256 592 G C 0.143 175.108 174.900 0.108 0.000 0.977 592 G CA -0.031 45.172 45.100 0.171 0.000 0.652 592 G HN 0.601 nan 8.290 nan 0.000 0.531 593 E N -0.791 119.462 120.200 0.090 0.000 2.371 593 E HA 0.253 4.600 4.350 -0.004 0.000 0.257 593 E C 0.080 176.756 176.600 0.127 0.000 1.134 593 E CA -0.784 55.668 56.400 0.086 0.000 0.919 593 E CB 0.531 30.270 29.700 0.065 0.000 1.025 593 E HN 0.332 nan 8.360 nan 0.000 0.438 594 Y N 0.660 120.958 120.300 -0.004 0.000 2.730 594 Y HA 0.142 4.690 4.550 -0.004 0.000 0.354 594 Y C -0.216 175.683 175.900 -0.001 0.000 1.139 594 Y CA -0.391 57.707 58.100 -0.004 0.000 1.516 594 Y CB 0.096 38.551 38.460 -0.008 0.000 1.204 594 Y HN 0.365 nan 8.280 nan 0.000 0.520 595 A N 9.274 131.940 122.820 -0.256 0.000 2.938 595 A HA 0.379 4.696 4.320 -0.004 0.000 0.344 595 A C -2.312 175.041 177.584 -0.385 0.000 1.142 595 A CA -1.314 50.561 52.037 -0.271 0.000 0.841 595 A CB -0.381 18.550 19.000 -0.115 0.000 1.083 595 A HN 0.653 nan 8.150 nan 0.000 0.479 596 P HA 0.535 nan 4.420 nan 0.000 0.277 596 P C 0.696 177.861 177.300 -0.225 0.000 1.276 596 P CA 0.965 63.783 63.100 -0.469 0.000 0.788 596 P CB 0.536 31.879 31.700 -0.594 0.000 1.114 597 G N 0.154 108.871 108.800 -0.139 0.000 2.752 597 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.234 597 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.234 597 G C -0.565 174.293 174.900 -0.070 0.000 1.367 597 G CA -0.028 45.022 45.100 -0.084 0.000 0.879 597 G HN 0.816 nan 8.290 nan 0.000 0.563 598 E N 1.407 121.577 120.200 -0.049 0.000 2.261 598 E HA 0.369 4.716 4.350 -0.004 0.000 0.239 598 E C 0.016 176.593 176.600 -0.038 0.000 0.991 598 E CA -1.195 55.182 56.400 -0.039 0.000 0.847 598 E CB 0.392 30.075 29.700 -0.027 0.000 1.223 598 E HN 0.420 nan 8.360 nan 0.000 0.446 599 P HA -0.167 nan 4.420 nan 0.000 0.203 599 P C 0.055 177.338 177.300 -0.028 0.000 0.967 599 P CA 0.640 63.716 63.100 -0.040 0.000 0.946 599 P CB -0.419 31.254 31.700 -0.045 0.000 0.690 600 T N 0.000 114.539 114.554 -0.025 0.000 3.816 600 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 600 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 600 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 600 T HN 0.000 nan 8.240 nan 0.000 0.658