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 1tyq_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAYHSFLVEP ISCHAWNKDR TQIAICPNNH EVHIYEKSGN KWVQVHELKE DATA SEQUENCE HNGQVTGVDW APDSNRIVTC GTDRNAYVWT LKGRTWKPTL VILRINRAAR DATA SEQUENCE CVRWAPNEKK FAVGSGSRVI SICYFEQEND WWVCKHIKKP IRSTVLSLDW DATA SEQUENCE HPNSVLLAAG SCDFKCRIFS AYIKEVEERP APTPWGSKMP FGELMFESSS DATA SEQUENCE SCGWVHGVCF SANGSRVAWV SHDSTVCLAD ADKKMAVATL ASETLPLLAV DATA SEQUENCE TFITESSLVA AGHDCFPVLF TYDSAAGKLS FGGRLDVPXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXAG LDSLHKNSVS QISVLSGGKA KCSQFCTTGM DATA SEQUENCE DGGMSIWDVR SLESALKDLK IV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.079 176.300 -0.369 0.000 1.140 1 M CA 0.000 55.045 55.300 -0.424 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.214 0.000 1.302 2 A N 1.116 123.674 122.820 -0.436 0.000 2.366 2 A HA 0.652 4.972 4.320 0.001 0.000 0.322 2 A C -0.835 176.625 177.584 -0.207 0.000 1.397 2 A CA -0.453 51.441 52.037 -0.237 0.000 0.984 2 A CB -0.827 18.070 19.000 -0.172 0.000 1.149 2 A HN 1.461 nan 8.150 nan 0.000 0.540 3 Y N 2.329 122.482 120.300 -0.246 0.000 2.361 3 Y HA 0.594 5.145 4.550 0.001 0.000 0.332 3 Y C -0.319 175.533 175.900 -0.079 0.000 1.101 3 Y CA -0.459 57.512 58.100 -0.215 0.000 1.137 3 Y CB 1.257 39.562 38.460 -0.258 0.000 1.207 3 Y HN 0.773 nan 8.280 nan 0.000 0.463 4 H N 2.532 121.171 119.070 -0.718 0.000 2.856 4 H HA 0.404 4.960 4.556 0.001 0.000 0.355 4 H C -1.535 173.267 175.328 -0.877 0.000 1.079 4 H CA -0.588 55.102 56.048 -0.597 0.000 1.240 4 H CB 1.748 31.217 29.762 -0.489 0.000 1.701 4 H HN 0.543 nan 8.280 nan 0.000 0.527 5 S N 4.766 119.737 115.700 -1.216 0.000 2.422 5 S HA 0.230 4.700 4.470 0.001 0.000 0.298 5 S C 0.116 174.132 174.600 -0.974 0.000 1.118 5 S CA -0.529 57.184 58.200 -0.810 0.000 1.083 5 S CB -0.089 62.944 63.200 -0.279 0.000 0.971 5 S HN 0.605 nan 8.310 nan 0.000 0.478 6 F N 4.790 124.419 119.950 -0.534 0.000 2.619 6 F HA 0.380 4.907 4.527 0.001 0.000 0.293 6 F C 0.696 176.384 175.800 -0.187 0.000 1.119 6 F CA -0.016 57.742 58.000 -0.403 0.000 1.445 6 F CB 0.308 39.011 39.000 -0.495 0.000 1.119 6 F HN 0.594 nan 8.300 nan 0.000 0.573 7 L N -4.369 116.859 121.223 0.009 0.000 3.079 7 L HA 0.366 4.706 4.340 0.001 0.000 0.278 7 L C 0.243 177.129 176.870 0.025 0.000 1.026 7 L CA -0.957 53.904 54.840 0.036 0.000 0.963 7 L CB 1.347 43.448 42.059 0.071 0.000 1.526 7 L HN -0.291 nan 8.230 nan 0.000 0.397 8 V N -3.646 116.290 119.914 0.037 0.000 3.471 8 V HA 0.333 4.454 4.120 0.001 0.000 0.258 8 V C 0.886 177.009 176.094 0.050 0.000 1.192 8 V CA 0.344 62.671 62.300 0.045 0.000 1.116 8 V CB -0.435 31.412 31.823 0.039 0.000 0.792 8 V HN 0.734 nan 8.190 nan 0.000 0.459 9 E N 1.272 121.497 120.200 0.042 0.000 2.312 9 E HA 0.340 4.691 4.350 0.001 0.000 0.259 9 E C -2.502 174.119 176.600 0.035 0.000 1.122 9 E CA -2.230 54.192 56.400 0.036 0.000 0.922 9 E CB 0.547 30.263 29.700 0.027 0.000 1.109 9 E HN 0.247 nan 8.360 nan 0.000 0.442 10 P HA 0.013 nan 4.420 nan 0.000 0.267 10 P C -0.656 176.645 177.300 0.001 0.000 1.200 10 P CA 0.562 63.675 63.100 0.022 0.000 0.772 10 P CB 0.385 32.093 31.700 0.014 0.000 0.855 11 I N 2.238 122.810 120.570 0.004 0.000 2.347 11 I HA 0.056 4.227 4.170 0.001 0.000 0.283 11 I C 1.176 177.282 176.117 -0.018 0.000 1.058 11 I CA 0.082 61.368 61.300 -0.023 0.000 1.202 11 I CB 0.576 38.570 38.000 -0.011 0.000 1.386 11 I HN 0.335 nan 8.210 nan 0.000 0.475 12 S N 4.084 119.758 115.700 -0.044 0.000 2.383 12 S HA -0.132 4.339 4.470 0.001 0.000 0.229 12 S C 0.538 175.108 174.600 -0.049 0.000 1.030 12 S CA 0.810 58.981 58.200 -0.049 0.000 1.002 12 S CB -0.262 62.896 63.200 -0.071 0.000 0.829 12 S HN 0.848 nan 8.310 nan 0.000 0.467 13 C N -0.108 119.159 119.300 -0.055 0.000 3.275 13 C HA 0.718 5.179 4.460 0.001 0.000 0.345 13 C C -0.770 174.196 174.990 -0.041 0.000 1.257 13 C CA -1.262 57.717 59.018 -0.065 0.000 1.203 13 C CB 1.067 28.746 27.740 -0.102 0.000 1.492 13 C HN 0.653 nan 8.230 nan 0.000 0.484 14 H N 0.563 119.606 119.070 -0.045 0.000 2.960 14 H HA 0.897 5.454 4.556 0.001 0.000 0.338 14 H C -1.019 174.326 175.328 0.029 0.000 1.261 14 H CA -0.298 55.704 56.048 -0.076 0.000 1.136 14 H CB 1.652 31.349 29.762 -0.108 0.000 1.875 14 H HN 2.032 nan 8.280 nan 0.000 0.550 15 A N 0.733 123.697 122.820 0.241 0.000 2.547 15 A HA 0.421 4.741 4.320 0.001 0.000 0.298 15 A C -2.342 175.496 177.584 0.423 0.000 1.062 15 A CA -0.790 51.471 52.037 0.374 0.000 0.748 15 A CB 0.638 19.823 19.000 0.309 0.000 1.288 15 A HN 0.534 nan 8.150 nan 0.000 0.396 16 W N 2.284 123.777 121.300 0.321 0.000 2.516 16 W HA 0.555 5.216 4.660 0.001 0.000 0.343 16 W C 0.674 177.021 176.519 -0.286 0.000 1.094 16 W CA -0.126 57.268 57.345 0.083 0.000 1.250 16 W CB 1.083 30.581 29.460 0.065 0.000 1.308 16 W HN 0.862 nan 8.180 nan 0.000 0.588 17 N N 0.824 119.111 118.700 -0.689 0.000 2.366 17 N HA 0.125 4.866 4.740 0.001 0.000 0.277 17 N C 0.857 176.112 175.510 -0.424 0.000 1.275 17 N CA -0.404 51.862 53.050 -1.306 0.000 0.964 17 N CB 0.265 37.807 38.487 -1.575 0.000 1.167 17 N HN 0.521 nan 8.380 nan 0.000 0.568 18 K N -0.835 119.363 120.400 -0.337 0.000 2.044 18 K HA -0.184 4.137 4.320 0.001 0.000 0.210 18 K C 0.306 176.864 176.600 -0.070 0.000 1.049 18 K CA 1.966 58.176 56.287 -0.127 0.000 0.927 18 K CB -0.154 32.297 32.500 -0.082 0.000 0.713 18 K HN 0.487 nan 8.250 nan 0.000 0.443 19 D N 0.003 120.364 120.400 -0.064 0.000 2.347 19 D HA -0.039 4.602 4.640 0.001 0.000 0.213 19 D C -0.067 176.248 176.300 0.024 0.000 0.985 19 D CA 0.370 54.362 54.000 -0.013 0.000 0.879 19 D CB 0.263 41.066 40.800 0.005 0.000 0.919 19 D HN 0.145 nan 8.370 nan 0.000 0.526 20 R N -0.666 119.876 120.500 0.070 0.000 3.531 20 R HA -0.138 4.202 4.340 0.001 0.000 0.280 20 R C 0.788 177.306 176.300 0.364 0.000 1.130 20 R CA 0.490 56.736 56.100 0.243 0.000 0.757 20 R CB -3.438 26.818 30.300 -0.073 0.000 1.218 20 R HN 0.166 nan 8.270 nan 0.000 0.454 21 T N -0.387 114.321 114.554 0.257 0.000 3.037 21 T HA 0.133 4.483 4.350 0.001 0.000 0.251 21 T C 0.414 175.306 174.700 0.320 0.000 1.079 21 T CA 0.813 63.051 62.100 0.230 0.000 1.067 21 T CB 0.381 69.321 68.868 0.119 0.000 0.948 21 T HN 0.310 nan 8.240 nan 0.000 0.496 22 Q N 0.341 120.318 119.800 0.295 0.000 2.379 22 Q HA 0.614 4.954 4.340 0.001 0.000 0.278 22 Q C -1.595 174.440 176.000 0.059 0.000 1.068 22 Q CA -0.578 55.384 55.803 0.264 0.000 0.816 22 Q CB 3.234 32.145 28.738 0.289 0.000 1.387 22 Q HN 0.242 nan 8.270 nan 0.000 0.413 23 I N 0.797 121.289 120.570 -0.130 0.000 2.533 23 I HA 0.743 4.914 4.170 0.001 0.000 0.290 23 I C -1.470 174.511 176.117 -0.227 0.000 1.056 23 I CA -0.695 60.272 61.300 -0.555 0.000 1.057 23 I CB 1.556 38.620 38.000 -1.560 0.000 1.240 23 I HN 0.786 nan 8.210 nan 0.000 0.423 24 A N 8.292 131.053 122.820 -0.098 0.000 2.305 24 A HA 0.827 5.148 4.320 0.001 0.000 0.322 24 A C -0.692 176.755 177.584 -0.229 0.000 1.187 24 A CA -0.572 51.367 52.037 -0.164 0.000 0.825 24 A CB 0.840 19.686 19.000 -0.257 0.000 1.164 24 A HN 0.734 nan 8.150 nan 0.000 0.498 25 I N -1.094 119.321 120.570 -0.259 0.000 2.969 25 I HA 0.691 4.861 4.170 0.001 0.000 0.307 25 I C -0.821 175.146 176.117 -0.250 0.000 1.149 25 I CA -0.909 60.236 61.300 -0.259 0.000 1.008 25 I CB 1.883 39.638 38.000 -0.409 0.000 1.232 25 I HN 0.557 nan 8.210 nan 0.000 0.435 26 C N 5.577 124.749 119.300 -0.213 0.000 2.281 26 C HA 0.598 5.058 4.460 0.001 0.000 0.323 26 C C -2.120 172.754 174.990 -0.193 0.000 1.270 26 C CA -1.679 57.201 59.018 -0.229 0.000 1.559 26 C CB 0.968 28.599 27.740 -0.180 0.000 2.239 26 C HN 0.680 nan 8.230 nan 0.000 0.488 27 P HA 0.151 nan 4.420 nan 0.000 0.218 27 P C -0.010 177.238 177.300 -0.087 0.000 1.793 27 P CA 0.495 63.512 63.100 -0.138 0.000 0.941 27 P CB -0.478 31.140 31.700 -0.136 0.000 1.919 28 N N 0.242 118.900 118.700 -0.071 0.000 2.714 28 N HA -0.188 4.553 4.740 0.001 0.000 0.250 28 N C -0.389 175.113 175.510 -0.014 0.000 1.117 28 N CA 0.865 53.895 53.050 -0.034 0.000 0.719 28 N CB -1.645 36.835 38.487 -0.012 0.000 1.081 28 N HN 0.471 nan 8.380 nan 0.000 0.557 29 N N -2.122 116.558 118.700 -0.033 0.000 2.989 29 N HA 0.298 5.039 4.740 0.001 0.000 0.338 29 N C 0.110 175.710 175.510 0.150 0.000 1.369 29 N CA -0.699 52.372 53.050 0.035 0.000 0.794 29 N CB 0.466 38.920 38.487 -0.055 0.000 1.359 29 N HN 0.112 nan 8.380 nan 0.000 0.609 30 H N -0.421 118.624 119.070 -0.042 0.000 2.575 30 H HA 0.152 4.709 4.556 0.001 0.000 0.267 30 H C -0.311 175.030 175.328 0.021 0.000 0.966 30 H CA 0.288 56.343 56.048 0.011 0.000 1.165 30 H CB 0.271 30.062 29.762 0.049 0.000 1.433 30 H HN 0.490 nan 8.280 nan 0.000 0.544 31 E N -0.371 119.866 120.200 0.062 0.000 2.299 31 E HA 0.580 4.930 4.350 0.001 0.000 0.260 31 E C -0.978 175.493 176.600 -0.216 0.000 0.944 31 E CA -1.161 55.218 56.400 -0.035 0.000 0.815 31 E CB 2.504 32.214 29.700 0.016 0.000 1.252 31 E HN -0.206 nan 8.360 nan 0.000 0.418 32 V N 1.570 121.334 119.914 -0.251 0.000 2.531 32 V HA 0.250 4.371 4.120 0.001 0.000 0.301 32 V C -1.118 174.862 176.094 -0.190 0.000 1.034 32 V CA -0.868 61.230 62.300 -0.335 0.000 0.865 32 V CB 1.363 32.917 31.823 -0.448 0.000 0.995 32 V HN 0.592 nan 8.190 nan 0.000 0.424 33 H N 4.499 123.443 119.070 -0.209 0.000 2.457 33 H HA 0.619 5.176 4.556 0.001 0.000 0.335 33 H C -0.384 174.828 175.328 -0.194 0.000 1.115 33 H CA -0.935 55.002 56.048 -0.186 0.000 1.219 33 H CB 1.712 31.430 29.762 -0.074 0.000 1.471 33 H HN 0.470 nan 8.280 nan 0.000 0.491 34 I N 3.611 124.126 120.570 -0.090 0.000 2.377 34 I HA 0.194 4.365 4.170 0.001 0.000 0.293 34 I C -0.656 175.424 176.117 -0.061 0.000 0.987 34 I CA -0.674 60.602 61.300 -0.040 0.000 1.185 34 I CB 0.836 38.840 38.000 0.006 0.000 1.341 34 I HN 0.359 nan 8.210 nan 0.000 0.455 35 Y N 4.048 124.330 120.300 -0.030 0.000 2.446 35 Y HA 0.465 5.015 4.550 0.001 0.000 0.338 35 Y C 0.093 176.170 175.900 0.295 0.000 1.055 35 Y CA -0.701 57.471 58.100 0.120 0.000 1.101 35 Y CB 1.730 40.234 38.460 0.072 0.000 1.221 35 Y HN 0.485 nan 8.280 nan 0.000 0.460 36 E N 2.294 122.793 120.200 0.499 0.000 2.256 36 E HA 0.371 4.721 4.350 0.001 0.000 0.267 36 E C -1.487 175.319 176.600 0.344 0.000 0.892 36 E CA -1.026 55.620 56.400 0.410 0.000 0.775 36 E CB 1.499 31.342 29.700 0.239 0.000 1.207 36 E HN 0.531 nan 8.360 nan 0.000 0.420 37 K N 1.577 122.030 120.400 0.087 0.000 2.172 37 K HA 0.283 4.603 4.320 0.001 0.000 0.276 37 K C -1.253 175.237 176.600 -0.183 0.000 1.013 37 K CA -0.329 55.754 56.287 -0.340 0.000 0.913 37 K CB 1.467 33.489 32.500 -0.796 0.000 1.055 37 K HN 0.330 nan 8.250 nan 0.000 0.461 38 S N 2.970 118.550 115.700 -0.200 0.000 2.745 38 S HA 0.515 4.985 4.470 0.001 0.000 0.283 38 S C 0.155 174.664 174.600 -0.150 0.000 1.170 38 S CA 0.344 58.472 58.200 -0.119 0.000 1.119 38 S CB 0.414 63.580 63.200 -0.056 0.000 1.035 38 S HN 1.032 nan 8.310 nan 0.000 0.483 39 G N 5.412 114.128 108.800 -0.141 0.000 2.536 39 G HA2 -0.307 3.654 3.960 0.001 0.000 0.280 39 G HA3 -0.307 3.654 3.960 0.001 0.000 0.280 39 G C 0.186 174.969 174.900 -0.196 0.000 1.152 39 G CA 0.493 45.513 45.100 -0.133 0.000 0.970 39 G HN 0.738 nan 8.290 nan 0.000 0.549 40 N N 1.359 119.951 118.700 -0.180 0.000 2.279 40 N HA 0.302 5.043 4.740 0.001 0.000 0.226 40 N C -0.081 175.263 175.510 -0.277 0.000 1.126 40 N CA 0.070 52.990 53.050 -0.218 0.000 0.846 40 N CB 0.489 38.895 38.487 -0.136 0.000 1.050 40 N HN 0.237 nan 8.380 nan 0.000 0.502 41 K N -0.108 120.108 120.400 -0.307 0.000 2.340 41 K HA 0.345 4.666 4.320 0.001 0.000 0.244 41 K C -1.166 175.201 176.600 -0.388 0.000 0.973 41 K CA -0.482 55.643 56.287 -0.270 0.000 0.828 41 K CB 1.620 34.063 32.500 -0.095 0.000 1.226 41 K HN 0.019 nan 8.250 nan 0.000 0.437 42 W N 0.716 121.970 121.300 -0.077 0.000 2.478 42 W HA 0.452 5.113 4.660 0.001 0.000 0.318 42 W C -0.350 176.290 176.519 0.202 0.000 1.062 42 W CA -0.733 56.651 57.345 0.064 0.000 1.210 42 W CB 1.567 31.023 29.460 -0.007 0.000 1.325 42 W HN 0.002 nan 8.180 nan 0.000 0.496 43 V N 3.186 123.369 119.914 0.448 0.000 2.540 43 V HA 0.240 4.361 4.120 0.001 0.000 0.302 43 V C -0.121 176.066 176.094 0.155 0.000 1.035 43 V CA -1.248 61.207 62.300 0.259 0.000 0.873 43 V CB 1.524 33.415 31.823 0.114 0.000 0.992 43 V HN 0.488 nan 8.190 nan 0.000 0.428 44 Q N 1.929 121.677 119.800 -0.086 0.000 2.313 44 Q HA 0.303 4.643 4.340 0.001 0.000 0.266 44 Q C 0.520 176.356 176.000 -0.274 0.000 0.989 44 Q CA -0.011 55.483 55.803 -0.514 0.000 0.890 44 Q CB 1.499 29.854 28.738 -0.637 0.000 1.200 44 Q HN 0.838 nan 8.270 nan 0.000 0.396 45 V N 0.176 119.933 119.914 -0.262 0.000 3.539 45 V HA 0.355 4.475 4.120 0.001 0.000 0.262 45 V C 0.216 176.000 176.094 -0.517 0.000 1.381 45 V CA -0.004 62.120 62.300 -0.293 0.000 1.060 45 V CB 0.400 32.118 31.823 -0.174 0.000 0.842 45 V HN 0.684 nan 8.190 nan 0.000 0.445 46 H N 0.359 119.376 119.070 -0.088 0.000 2.980 46 H HA 0.714 5.271 4.556 0.001 0.000 0.367 46 H C -1.327 173.914 175.328 -0.145 0.000 1.206 46 H CA -0.476 55.541 56.048 -0.052 0.000 1.126 46 H CB 2.490 32.282 29.762 0.051 0.000 1.838 46 H HN 0.347 nan 8.280 nan 0.000 0.552 47 E N 1.881 122.115 120.200 0.058 0.000 2.343 47 E HA 0.182 4.532 4.350 0.001 0.000 0.260 47 E C -1.057 175.520 176.600 -0.039 0.000 0.908 47 E CA -0.730 55.672 56.400 0.004 0.000 0.814 47 E CB 1.765 31.444 29.700 -0.035 0.000 1.302 47 E HN 0.112 nan 8.360 nan 0.000 0.408 48 L N 4.120 125.207 121.223 -0.227 0.000 2.328 48 L HA 0.253 4.594 4.340 0.001 0.000 0.280 48 L C -0.056 176.727 176.870 -0.145 0.000 1.111 48 L CA 0.104 54.650 54.840 -0.490 0.000 0.909 48 L CB 0.082 41.279 42.059 -1.438 0.000 1.277 48 L HN 0.190 nan 8.230 nan 0.000 0.433 49 K N 2.746 123.200 120.400 0.091 0.000 2.281 49 K HA 0.390 4.711 4.320 0.001 0.000 0.272 49 K C 0.219 176.921 176.600 0.170 0.000 1.048 49 K CA -0.201 56.165 56.287 0.132 0.000 0.898 49 K CB 2.109 34.669 32.500 0.100 0.000 1.128 49 K HN 0.336 nan 8.250 nan 0.000 0.460 50 E N 0.391 120.660 120.200 0.116 0.000 2.349 50 E HA 0.016 4.367 4.350 0.001 0.000 0.230 50 E C -0.524 175.991 176.600 -0.142 0.000 1.073 50 E CA 0.200 56.511 56.400 -0.149 0.000 1.635 50 E CB 0.241 29.614 29.700 -0.545 0.000 3.361 50 E HN 0.511 nan 8.360 nan 0.000 1.066 51 H N 0.815 119.930 119.070 0.075 0.000 2.897 51 H HA 0.156 4.712 4.556 0.001 0.000 0.347 51 H C -0.031 175.355 175.328 0.097 0.000 1.068 51 H CA 0.882 57.030 56.048 0.167 0.000 1.426 51 H CB 0.902 30.740 29.762 0.126 0.000 1.410 51 H HN 0.052 nan 8.280 nan 0.000 0.597 52 N N 1.323 120.128 118.700 0.175 0.000 2.458 52 N HA 0.192 4.933 4.740 0.001 0.000 0.274 52 N C -0.613 174.813 175.510 -0.140 0.000 1.242 52 N CA -0.186 52.942 53.050 0.130 0.000 0.904 52 N CB 0.382 38.943 38.487 0.123 0.000 1.206 52 N HN 0.800 nan 8.380 nan 0.000 0.510 53 G N -0.654 107.762 108.800 -0.640 0.000 2.489 53 G HA2 0.151 4.112 3.960 0.001 0.000 0.291 53 G HA3 0.151 4.112 3.960 0.001 0.000 0.291 53 G C -1.484 172.923 174.900 -0.822 0.000 1.487 53 G CA -0.870 43.690 45.100 -0.899 0.000 0.795 53 G HN 0.190 nan 8.290 nan 0.000 0.513 54 Q N -0.088 119.423 119.800 -0.482 0.000 2.286 54 Q HA 0.246 4.587 4.340 0.001 0.000 0.290 54 Q C 0.422 176.284 176.000 -0.230 0.000 1.049 54 Q CA 0.028 55.715 55.803 -0.193 0.000 0.923 54 Q CB 1.299 29.996 28.738 -0.070 0.000 1.183 54 Q HN 0.344 nan 8.270 nan 0.000 0.383 55 V N 3.129 122.905 119.914 -0.229 0.000 2.572 55 V HA -0.020 4.101 4.120 0.001 0.000 0.291 55 V C 1.317 177.280 176.094 -0.219 0.000 1.039 55 V CA 0.831 62.935 62.300 -0.326 0.000 1.055 55 V CB 1.013 32.658 31.823 -0.296 0.000 0.969 55 V HN 1.043 nan 8.190 nan 0.000 0.482 56 T N 0.616 115.042 114.554 -0.215 0.000 2.990 56 T HA 0.372 4.722 4.350 0.001 0.000 0.249 56 T C 0.650 175.276 174.700 -0.122 0.000 1.039 56 T CA 0.458 62.472 62.100 -0.143 0.000 1.036 56 T CB 0.574 69.368 68.868 -0.124 0.000 0.994 56 T HN 0.903 nan 8.240 nan 0.000 0.489 57 G N 0.262 108.979 108.800 -0.139 0.000 2.696 57 G HA2 0.597 4.558 3.960 0.001 0.000 0.295 57 G HA3 0.597 4.558 3.960 0.001 0.000 0.295 57 G C -1.981 172.846 174.900 -0.122 0.000 1.398 57 G CA -0.712 44.322 45.100 -0.109 0.000 0.920 57 G HN 0.306 nan 8.290 nan 0.000 0.492 58 V N 0.788 120.646 119.914 -0.094 0.000 2.752 58 V HA 0.571 4.692 4.120 0.001 0.000 0.302 58 V C -1.609 174.491 176.094 0.009 0.000 1.133 58 V CA -0.712 61.536 62.300 -0.087 0.000 0.919 58 V CB 2.110 33.860 31.823 -0.122 0.000 1.026 58 V HN 0.831 nan 8.190 nan 0.000 0.429 59 D N 2.343 122.786 120.400 0.072 0.000 2.879 59 D HA 0.470 5.111 4.640 0.001 0.000 0.236 59 D C -1.734 174.875 176.300 0.516 0.000 1.171 59 D CA -0.253 53.926 54.000 0.298 0.000 0.868 59 D CB 2.142 43.133 40.800 0.318 0.000 1.598 59 D HN 0.469 nan 8.370 nan 0.000 0.497 60 W N 3.873 125.358 121.300 0.309 0.000 2.361 60 W HA 0.664 5.324 4.660 0.001 0.000 0.314 60 W C -0.864 175.658 176.519 0.004 0.000 1.041 60 W CA -1.319 56.134 57.345 0.179 0.000 1.241 60 W CB 1.047 30.577 29.460 0.116 0.000 1.279 60 W HN 0.496 nan 8.180 nan 0.000 0.436 61 A N 9.615 132.390 122.820 -0.075 0.000 2.438 61 A HA 0.258 4.579 4.320 0.001 0.000 0.280 61 A C -1.173 176.397 177.584 -0.023 0.000 1.160 61 A CA -0.882 50.883 52.037 -0.453 0.000 0.821 61 A CB 0.168 18.414 19.000 -1.256 0.000 1.101 61 A HN 0.475 nan 8.150 nan 0.000 0.515 62 P HA -0.224 nan 4.420 nan 0.000 0.211 62 P C 0.510 177.810 177.300 -0.001 0.000 1.181 62 P CA 1.574 64.665 63.100 -0.016 0.000 0.929 62 P CB 0.124 31.816 31.700 -0.013 0.000 0.789 63 D N 0.077 120.466 120.400 -0.017 0.000 2.104 63 D HA -0.120 4.521 4.640 0.001 0.000 0.194 63 D C 2.117 178.423 176.300 0.009 0.000 0.994 63 D CA 2.065 56.062 54.000 -0.005 0.000 0.830 63 D CB -0.816 39.976 40.800 -0.014 0.000 0.959 63 D HN 0.319 nan 8.370 nan 0.000 0.452 64 S N -0.160 115.528 115.700 -0.020 0.000 2.562 64 S HA -0.095 4.376 4.470 0.001 0.000 0.221 64 S C 0.841 175.497 174.600 0.093 0.000 0.975 64 S CA 0.208 58.409 58.200 0.002 0.000 0.918 64 S CB -0.441 62.721 63.200 -0.063 0.000 0.772 64 S HN 0.320 nan 8.310 nan 0.000 0.531 65 N N 1.229 120.034 118.700 0.175 0.000 2.727 65 N HA -0.179 4.561 4.740 0.001 0.000 0.249 65 N C -1.065 174.762 175.510 0.529 0.000 1.048 65 N CA 0.264 53.584 53.050 0.450 0.000 0.714 65 N CB -0.554 38.163 38.487 0.383 0.000 0.959 65 N HN 0.590 nan 8.380 nan 0.000 0.544 66 R N 0.794 121.471 120.500 0.295 0.000 2.387 66 R HA 0.489 4.830 4.340 0.001 0.000 0.314 66 R C 0.012 176.425 176.300 0.188 0.000 0.958 66 R CA -0.557 55.710 56.100 0.278 0.000 0.846 66 R CB 1.255 31.679 30.300 0.206 0.000 1.147 66 R HN 0.175 nan 8.270 nan 0.000 0.447 67 I N 2.823 123.400 120.570 0.012 0.000 2.385 67 I HA 0.310 4.481 4.170 0.001 0.000 0.294 67 I C -0.181 176.049 176.117 0.188 0.000 0.988 67 I CA -0.835 60.346 61.300 -0.198 0.000 1.265 67 I CB 1.802 39.249 38.000 -0.922 0.000 1.388 67 I HN 0.224 nan 8.210 nan 0.000 0.480 68 V N 5.766 125.752 119.914 0.120 0.000 2.656 68 V HA 0.703 4.824 4.120 0.001 0.000 0.307 68 V C -0.279 175.712 176.094 -0.172 0.000 1.051 68 V CA -0.002 62.171 62.300 -0.212 0.000 0.893 68 V CB 2.287 33.454 31.823 -1.093 0.000 0.999 68 V HN 0.929 nan 8.190 nan 0.000 0.426 69 T N 3.003 117.547 114.554 -0.016 0.000 2.906 69 T HA 0.777 5.128 4.350 0.001 0.000 0.295 69 T C -0.475 174.279 174.700 0.090 0.000 1.075 69 T CA -0.440 61.698 62.100 0.064 0.000 1.005 69 T CB 1.313 70.355 68.868 0.291 0.000 1.136 69 T HN 1.476 nan 8.240 nan 0.000 0.498 70 C N -0.148 119.099 119.300 -0.089 0.000 2.797 70 C HA 1.069 5.529 4.460 0.001 0.000 0.306 70 C C 0.401 175.196 174.990 -0.325 0.000 1.207 70 C CA -0.207 58.757 59.018 -0.090 0.000 1.507 70 C CB 0.943 28.638 27.740 -0.074 0.000 2.028 70 C HN 1.446 nan 8.230 nan 0.000 0.475 71 G N 0.385 109.028 108.800 -0.261 0.000 2.766 71 G HA2 0.616 4.577 3.960 0.001 0.000 0.288 71 G HA3 0.616 4.577 3.960 0.001 0.000 0.288 71 G C 0.455 175.274 174.900 -0.136 0.000 1.408 71 G CA 0.242 45.165 45.100 -0.296 0.000 0.852 71 G HN 1.432 nan 8.290 nan 0.000 0.487 72 T N -2.091 112.377 114.554 -0.143 0.000 3.072 72 T HA -0.072 4.279 4.350 0.001 0.000 0.266 72 T C 1.317 175.971 174.700 -0.076 0.000 1.127 72 T CA 1.690 63.728 62.100 -0.104 0.000 1.107 72 T CB -0.207 68.598 68.868 -0.105 0.000 0.910 72 T HN 0.486 nan 8.240 nan 0.000 0.513 73 D N 1.198 121.564 120.400 -0.057 0.000 2.352 73 D HA -0.031 4.610 4.640 0.001 0.000 0.232 73 D C 1.081 177.380 176.300 -0.001 0.000 1.055 73 D CA -0.110 53.882 54.000 -0.013 0.000 0.891 73 D CB -0.576 40.247 40.800 0.039 0.000 0.897 73 D HN 0.544 nan 8.370 nan 0.000 0.529 74 R N -1.861 118.628 120.500 -0.019 0.000 3.922 74 R HA -0.129 4.211 4.340 0.001 0.000 0.447 74 R C -0.336 175.941 176.300 -0.038 0.000 1.035 74 R CA 0.945 57.026 56.100 -0.032 0.000 1.289 74 R CB -1.882 28.398 30.300 -0.034 0.000 1.906 74 R HN 0.278 nan 8.270 nan 0.000 0.540 75 N N -0.033 118.657 118.700 -0.017 0.000 2.518 75 N HA 0.765 5.506 4.740 0.001 0.000 0.284 75 N C -0.689 174.781 175.510 -0.066 0.000 1.230 75 N CA 0.073 53.048 53.050 -0.125 0.000 0.941 75 N CB 1.772 40.083 38.487 -0.292 0.000 1.219 75 N HN 0.198 nan 8.380 nan 0.000 0.560 76 A N 0.440 123.089 122.820 -0.285 0.000 2.486 76 A HA 0.711 5.031 4.320 0.001 0.000 0.300 76 A C -1.942 175.333 177.584 -0.515 0.000 1.048 76 A CA -0.499 51.434 52.037 -0.174 0.000 0.696 76 A CB 1.004 19.961 19.000 -0.073 0.000 1.278 76 A HN 0.613 nan 8.150 nan 0.000 0.405 77 Y N 0.297 120.510 120.300 -0.145 0.000 2.442 77 Y HA 0.523 5.073 4.550 0.001 0.000 0.344 77 Y C -0.178 175.508 175.900 -0.358 0.000 0.976 77 Y CA -0.816 57.083 58.100 -0.334 0.000 1.040 77 Y CB 2.544 40.682 38.460 -0.537 0.000 1.228 77 Y HN 0.449 nan 8.280 nan 0.000 0.451 78 V N 2.581 122.343 119.914 -0.254 0.000 2.394 78 V HA 0.248 4.368 4.120 0.001 0.000 0.282 78 V C -1.156 174.900 176.094 -0.064 0.000 1.031 78 V CA -0.909 61.305 62.300 -0.143 0.000 0.881 78 V CB 0.531 32.245 31.823 -0.182 0.000 0.982 78 V HN 0.642 nan 8.190 nan 0.000 0.451 79 W N 2.770 124.131 121.300 0.102 0.000 2.391 79 W HA 0.638 5.299 4.660 0.001 0.000 0.311 79 W C 0.280 177.033 176.519 0.390 0.000 1.087 79 W CA -0.415 57.048 57.345 0.196 0.000 1.209 79 W CB 1.493 30.977 29.460 0.040 0.000 1.273 79 W HN 0.373 nan 8.180 nan 0.000 0.482 80 T N 4.307 119.162 114.554 0.502 0.000 2.807 80 T HA 0.361 4.712 4.350 0.001 0.000 0.279 80 T C -1.069 173.648 174.700 0.027 0.000 0.993 80 T CA -0.695 61.579 62.100 0.290 0.000 0.970 80 T CB 1.180 70.143 68.868 0.159 0.000 0.950 80 T HN 0.173 nan 8.240 nan 0.000 0.441 81 L N 4.470 125.436 121.223 -0.428 0.000 2.325 81 L HA 0.381 4.722 4.340 0.001 0.000 0.284 81 L C -0.283 176.360 176.870 -0.378 0.000 1.089 81 L CA 0.002 54.328 54.840 -0.857 0.000 0.836 81 L CB -0.095 41.161 42.059 -1.337 0.000 1.184 81 L HN 0.356 nan 8.230 nan 0.000 0.444 82 K N 5.367 125.607 120.400 -0.267 0.000 2.419 82 K HA 0.560 4.881 4.320 0.001 0.000 0.244 82 K C 0.715 177.243 176.600 -0.121 0.000 1.045 82 K CA 0.253 56.459 56.287 -0.135 0.000 1.004 82 K CB 0.773 33.233 32.500 -0.065 0.000 1.376 82 K HN 0.893 nan 8.250 nan 0.000 0.460 83 G N 3.578 112.310 108.800 -0.114 0.000 2.720 83 G HA2 -0.374 3.586 3.960 0.001 0.000 0.293 83 G HA3 -0.374 3.586 3.960 0.001 0.000 0.293 83 G C 0.405 175.258 174.900 -0.078 0.000 1.256 83 G CA -0.174 44.883 45.100 -0.072 0.000 0.974 83 G HN 0.559 nan 8.290 nan 0.000 0.551 84 R N 0.829 121.308 120.500 -0.035 0.000 2.596 84 R HA 0.424 4.764 4.340 0.001 0.000 0.369 84 R C -0.455 175.907 176.300 0.104 0.000 1.042 84 R CA 0.441 56.564 56.100 0.039 0.000 1.120 84 R CB 1.092 31.429 30.300 0.062 0.000 1.353 84 R HN 0.373 nan 8.270 nan 0.000 0.564 85 T N -0.286 114.242 114.554 -0.043 0.000 2.912 85 T HA 0.302 4.653 4.350 0.001 0.000 0.299 85 T C -1.361 173.256 174.700 -0.138 0.000 1.052 85 T CA -0.569 61.536 62.100 0.008 0.000 0.996 85 T CB 1.599 70.511 68.868 0.074 0.000 1.070 85 T HN 0.108 nan 8.240 nan 0.000 0.465 86 W N 3.305 124.604 121.300 -0.002 0.000 2.361 86 W HA 0.507 5.168 4.660 0.001 0.000 0.309 86 W C 0.285 176.960 176.519 0.260 0.000 1.122 86 W CA -0.813 56.594 57.345 0.103 0.000 1.208 86 W CB 0.837 30.329 29.460 0.053 0.000 1.246 86 W HN 0.115 nan 8.180 nan 0.000 0.490 87 K N 5.172 125.777 120.400 0.342 0.000 2.182 87 K HA 0.462 4.783 4.320 0.001 0.000 0.262 87 K C -2.563 173.969 176.600 -0.113 0.000 0.957 87 K CA -2.005 54.350 56.287 0.114 0.000 0.842 87 K CB 1.600 34.126 32.500 0.045 0.000 1.099 87 K HN 0.183 nan 8.250 nan 0.000 0.438 88 P HA 0.264 nan 4.420 nan 0.000 0.290 88 P C -0.883 176.204 177.300 -0.356 0.000 1.275 88 P CA -0.475 62.044 63.100 -0.968 0.000 0.841 88 P CB 1.179 31.815 31.700 -1.774 0.000 1.042 89 T N 3.463 117.911 114.554 -0.176 0.000 2.815 89 T HA 0.276 4.627 4.350 0.001 0.000 0.289 89 T C 0.261 175.004 174.700 0.072 0.000 1.000 89 T CA -0.539 61.590 62.100 0.048 0.000 0.958 89 T CB 0.433 69.434 68.868 0.221 0.000 0.944 89 T HN 0.299 nan 8.240 nan 0.000 0.442 90 L N 3.980 125.254 121.223 0.085 0.000 2.506 90 L HA 0.328 4.669 4.340 0.001 0.000 0.281 90 L C -0.650 176.168 176.870 -0.086 0.000 1.228 90 L CA 0.184 54.962 54.840 -0.103 0.000 0.850 90 L CB 0.588 42.614 42.059 -0.055 0.000 1.110 90 L HN 0.366 nan 8.230 nan 0.000 0.496 91 V N 5.406 125.195 119.914 -0.207 0.000 2.482 91 V HA 0.253 4.374 4.120 0.001 0.000 0.295 91 V C -0.170 175.855 176.094 -0.114 0.000 1.026 91 V CA -0.668 61.582 62.300 -0.083 0.000 0.856 91 V CB 1.779 33.562 31.823 -0.066 0.000 1.001 91 V HN 0.463 nan 8.190 nan 0.000 0.424 92 I N 5.506 126.031 120.570 -0.075 0.000 2.379 92 I HA 0.197 4.368 4.170 0.001 0.000 0.290 92 I C 1.029 177.108 176.117 -0.063 0.000 1.063 92 I CA 0.584 61.837 61.300 -0.079 0.000 1.351 92 I CB 0.957 38.913 38.000 -0.074 0.000 1.410 92 I HN 0.539 nan 8.210 nan 0.000 0.505 93 L N 5.481 126.682 121.223 -0.037 0.000 2.477 93 L HA 0.237 4.577 4.340 0.001 0.000 0.220 93 L C 0.797 177.736 176.870 0.115 0.000 1.106 93 L CA -0.056 54.800 54.840 0.027 0.000 0.851 93 L CB -0.255 41.818 42.059 0.023 0.000 0.994 93 L HN 0.583 nan 8.230 nan 0.000 0.462 94 R N 1.225 121.753 120.500 0.047 0.000 3.332 94 R HA -0.153 4.188 4.340 0.001 0.000 0.263 94 R C -0.529 175.855 176.300 0.140 0.000 1.053 94 R CA 0.578 56.725 56.100 0.078 0.000 0.705 94 R CB -2.303 28.019 30.300 0.036 0.000 1.166 94 R HN 0.491 nan 8.270 nan 0.000 0.427 95 I N -2.413 118.180 120.570 0.038 0.000 2.740 95 I HA 0.420 4.590 4.170 0.001 0.000 0.303 95 I C 0.753 176.850 176.117 -0.033 0.000 1.044 95 I CA -1.085 60.197 61.300 -0.029 0.000 1.064 95 I CB 1.925 39.879 38.000 -0.077 0.000 1.249 95 I HN -0.014 nan 8.210 nan 0.000 0.433 96 N N 2.613 121.285 118.700 -0.047 0.000 2.204 96 N HA 0.235 4.976 4.740 0.001 0.000 0.219 96 N C -0.111 175.369 175.510 -0.049 0.000 1.151 96 N CA -0.415 52.610 53.050 -0.041 0.000 0.867 96 N CB 0.321 38.787 38.487 -0.035 0.000 1.043 96 N HN 0.522 nan 8.380 nan 0.000 0.516 97 R N -0.158 120.305 120.500 -0.062 0.000 2.869 97 R HA 0.662 5.002 4.340 0.001 0.000 0.263 97 R C -0.678 175.581 176.300 -0.070 0.000 1.066 97 R CA -0.794 55.266 56.100 -0.067 0.000 0.960 97 R CB 0.711 30.963 30.300 -0.079 0.000 1.221 97 R HN 0.112 nan 8.270 nan 0.000 0.474 98 A N 0.807 123.584 122.820 -0.072 0.000 2.483 98 A HA 0.465 4.786 4.320 0.001 0.000 0.238 98 A C 0.254 177.789 177.584 -0.081 0.000 1.070 98 A CA 0.294 52.286 52.037 -0.075 0.000 0.770 98 A CB 0.005 18.957 19.000 -0.080 0.000 1.008 98 A HN 0.727 nan 8.150 nan 0.000 0.497 99 A N 1.087 123.860 122.820 -0.077 0.000 2.322 99 A HA 0.577 4.897 4.320 0.001 0.000 0.269 99 A C 1.014 178.547 177.584 -0.087 0.000 1.094 99 A CA -0.022 51.969 52.037 -0.076 0.000 0.807 99 A CB 0.456 19.418 19.000 -0.063 0.000 1.047 99 A HN 0.994 nan 8.150 nan 0.000 0.487 100 R N -0.466 119.986 120.500 -0.080 0.000 2.383 100 R HA 0.215 4.556 4.340 0.001 0.000 0.205 100 R C -0.066 176.194 176.300 -0.067 0.000 0.875 100 R CA 1.367 57.420 56.100 -0.078 0.000 1.039 100 R CB -0.049 30.204 30.300 -0.078 0.000 1.267 100 R HN 1.164 nan 8.270 nan 0.000 0.635 101 C N -2.311 116.956 119.300 -0.055 0.000 3.288 101 C HA 0.865 5.326 4.460 0.001 0.000 0.318 101 C C -0.936 174.040 174.990 -0.023 0.000 1.356 101 C CA -1.272 57.723 59.018 -0.039 0.000 1.359 101 C CB 1.444 29.171 27.740 -0.021 0.000 1.688 101 C HN 0.031 nan 8.230 nan 0.000 0.467 102 V N 1.478 121.389 119.914 -0.005 0.000 2.950 102 V HA 0.802 4.923 4.120 0.001 0.000 0.295 102 V C -1.832 174.305 176.094 0.071 0.000 1.297 102 V CA -0.162 62.152 62.300 0.023 0.000 0.962 102 V CB 2.117 33.901 31.823 -0.065 0.000 1.081 102 V HN 1.106 nan 8.190 nan 0.000 0.432 103 R N 4.009 124.628 120.500 0.198 0.000 2.604 103 R HA 0.351 4.692 4.340 0.001 0.000 0.281 103 R C -1.581 175.059 176.300 0.566 0.000 1.020 103 R CA -0.408 55.908 56.100 0.360 0.000 0.899 103 R CB 2.055 32.614 30.300 0.432 0.000 1.205 103 R HN 0.791 nan 8.270 nan 0.000 0.450 104 W N 1.366 122.898 121.300 0.386 0.000 2.218 104 W HA 0.387 5.048 4.660 0.001 0.000 0.326 104 W C 0.887 177.416 176.519 0.016 0.000 1.276 104 W CA -0.026 57.491 57.345 0.286 0.000 1.210 104 W CB 0.838 30.412 29.460 0.191 0.000 1.143 104 W HN 0.588 nan 8.180 nan 0.000 0.563 105 A N 5.171 127.917 122.820 -0.124 0.000 2.386 105 A HA 0.206 4.526 4.320 0.001 0.000 0.248 105 A C -1.550 175.860 177.584 -0.290 0.000 1.082 105 A CA -0.977 50.413 52.037 -1.079 0.000 0.789 105 A CB 0.047 18.272 19.000 -1.292 0.000 1.025 105 A HN 0.556 nan 8.150 nan 0.000 0.490 106 P HA -0.182 nan 4.420 nan 0.000 0.218 106 P C 0.842 178.125 177.300 -0.028 0.000 1.146 106 P CA 1.817 64.900 63.100 -0.028 0.000 0.813 106 P CB -0.112 31.599 31.700 0.018 0.000 0.778 107 N N -0.711 117.951 118.700 -0.063 0.000 2.398 107 N HA -0.041 4.699 4.740 0.001 0.000 0.188 107 N C 0.137 175.658 175.510 0.019 0.000 1.122 107 N CA 0.083 53.123 53.050 -0.017 0.000 0.866 107 N CB -0.533 37.944 38.487 -0.015 0.000 0.970 107 N HN 0.035 nan 8.380 nan 0.000 0.462 108 E N -0.376 119.851 120.200 0.045 0.000 3.253 108 E HA -0.237 4.114 4.350 0.001 0.000 0.284 108 E C 0.132 176.895 176.600 0.272 0.000 0.958 108 E CA 0.808 57.268 56.400 0.100 0.000 0.917 108 E CB -0.884 28.753 29.700 -0.106 0.000 1.466 108 E HN 0.603 nan 8.360 nan 0.000 0.455 109 K N 0.641 121.194 120.400 0.255 0.000 2.393 109 K HA 0.053 4.374 4.320 0.001 0.000 0.193 109 K C 0.520 177.406 176.600 0.476 0.000 1.026 109 K CA 0.697 57.169 56.287 0.308 0.000 1.064 109 K CB 0.230 32.831 32.500 0.168 0.000 0.833 109 K HN 0.265 nan 8.250 nan 0.000 0.521 110 K N 0.192 120.902 120.400 0.516 0.000 2.625 110 K HA 0.271 4.592 4.320 0.001 0.000 0.284 110 K C -1.345 175.516 176.600 0.435 0.000 0.984 110 K CA -1.006 55.575 56.287 0.490 0.000 0.865 110 K CB 0.997 33.697 32.500 0.335 0.000 1.468 110 K HN -0.093 nan 8.250 nan 0.000 0.407 111 F N -1.007 119.071 119.950 0.214 0.000 2.603 111 F HA 0.887 5.415 4.527 0.001 0.000 0.317 111 F C -1.272 174.710 175.800 0.304 0.000 1.066 111 F CA -1.142 56.931 58.000 0.121 0.000 0.941 111 F CB 1.875 40.534 39.000 -0.569 0.000 1.291 111 F HN 0.697 nan 8.300 nan 0.000 0.472 112 A N 1.646 124.829 122.820 0.605 0.000 2.331 112 A HA 0.766 5.087 4.320 0.001 0.000 0.320 112 A C -1.590 176.121 177.584 0.212 0.000 1.138 112 A CA -0.828 51.393 52.037 0.306 0.000 0.790 112 A CB 1.361 20.414 19.000 0.088 0.000 1.206 112 A HN 0.760 nan 8.150 nan 0.000 0.470 113 V N 2.203 122.192 119.914 0.125 0.000 2.409 113 V HA 0.628 4.749 4.120 0.001 0.000 0.291 113 V C 0.841 176.923 176.094 -0.019 0.000 1.020 113 V CA -0.242 62.099 62.300 0.068 0.000 0.848 113 V CB 1.571 33.448 31.823 0.090 0.000 0.990 113 V HN 1.121 nan 8.190 nan 0.000 0.430 114 G N 3.180 111.954 108.800 -0.043 0.000 2.356 114 G HA2 0.624 4.584 3.960 0.001 0.000 0.298 114 G HA3 0.624 4.584 3.960 0.001 0.000 0.298 114 G C -0.091 174.757 174.900 -0.087 0.000 1.145 114 G CA 0.110 45.161 45.100 -0.081 0.000 0.850 114 G HN 0.928 nan 8.290 nan 0.000 0.487 115 S N 0.050 115.682 115.700 -0.113 0.000 2.697 115 S HA 0.660 5.130 4.470 0.001 0.000 0.289 115 S C 1.009 175.535 174.600 -0.123 0.000 1.149 115 S CA -0.051 58.082 58.200 -0.113 0.000 0.850 115 S CB 1.543 64.671 63.200 -0.120 0.000 1.151 115 S HN 1.003 nan 8.310 nan 0.000 0.491 116 G N 0.215 108.946 108.800 -0.115 0.000 2.920 116 G HA2 0.120 4.081 3.960 0.001 0.000 0.208 116 G HA3 0.120 4.081 3.960 0.001 0.000 0.208 116 G C 0.721 175.551 174.900 -0.117 0.000 1.159 116 G CA 0.175 45.205 45.100 -0.117 0.000 0.784 116 G HN 0.655 nan 8.290 nan 0.000 0.535 117 S N 0.340 115.963 115.700 -0.128 0.000 2.650 117 S HA 0.123 4.594 4.470 0.001 0.000 0.219 117 S C 1.101 175.613 174.600 -0.147 0.000 0.960 117 S CA -0.339 57.781 58.200 -0.133 0.000 0.925 117 S CB -0.117 62.990 63.200 -0.154 0.000 0.775 117 S HN 0.556 nan 8.310 nan 0.000 0.525 118 R N -0.228 120.186 120.500 -0.144 0.000 3.531 118 R HA -0.127 4.214 4.340 0.001 0.000 0.280 118 R C -0.667 175.534 176.300 -0.166 0.000 1.130 118 R CA 0.432 56.447 56.100 -0.141 0.000 0.757 118 R CB -2.295 27.935 30.300 -0.117 0.000 1.218 118 R HN 0.289 nan 8.270 nan 0.000 0.454 119 V N -0.110 119.679 119.914 -0.207 0.000 3.216 119 V HA 0.650 4.771 4.120 0.001 0.000 0.302 119 V C -1.080 174.859 176.094 -0.259 0.000 1.286 119 V CA -0.991 61.153 62.300 -0.261 0.000 1.048 119 V CB 2.607 34.212 31.823 -0.364 0.000 1.081 119 V HN 0.214 nan 8.190 nan 0.000 0.442 120 I N 3.168 123.580 120.570 -0.264 0.000 2.389 120 I HA 0.442 4.613 4.170 0.001 0.000 0.288 120 I C -0.132 175.934 176.117 -0.085 0.000 0.999 120 I CA -0.342 60.837 61.300 -0.201 0.000 1.129 120 I CB 1.981 39.811 38.000 -0.282 0.000 1.288 120 I HN 0.501 nan 8.210 nan 0.000 0.444 121 S N 6.957 122.650 115.700 -0.013 0.000 2.430 121 S HA 0.440 4.910 4.470 0.001 0.000 0.289 121 S C -0.026 174.633 174.600 0.098 0.000 1.143 121 S CA -0.495 57.792 58.200 0.145 0.000 1.067 121 S CB 0.376 63.654 63.200 0.130 0.000 0.964 121 S HN 0.267 nan 8.310 nan 0.000 0.485 122 I N 3.670 124.343 120.570 0.171 0.000 2.301 122 I HA 0.250 4.421 4.170 0.001 0.000 0.292 122 I C 0.042 176.205 176.117 0.077 0.000 1.046 122 I CA -0.611 60.813 61.300 0.205 0.000 1.282 122 I CB -0.027 38.237 38.000 0.441 0.000 1.409 122 I HN 0.548 nan 8.210 nan 0.000 0.484 123 C N 7.854 127.051 119.300 -0.172 0.000 2.411 123 C HA 0.787 5.248 4.460 0.001 0.000 0.330 123 C C -0.150 174.828 174.990 -0.020 0.000 1.224 123 C CA -0.619 58.187 59.018 -0.354 0.000 1.770 123 C CB 0.640 27.792 27.740 -0.981 0.000 2.297 123 C HN 0.748 nan 8.230 nan 0.000 0.507 124 Y N -0.637 119.763 120.300 0.166 0.000 2.625 124 Y HA 0.748 5.299 4.550 0.001 0.000 0.338 124 Y C -1.285 174.662 175.900 0.077 0.000 1.123 124 Y CA -1.810 56.461 58.100 0.284 0.000 1.046 124 Y CB 0.727 39.260 38.460 0.121 0.000 1.299 124 Y HN 0.524 nan 8.280 nan 0.000 0.464 125 F N 2.042 121.804 119.950 -0.313 0.000 2.410 125 F HA 0.461 4.989 4.527 0.001 0.000 0.349 125 F C -0.243 175.402 175.800 -0.258 0.000 1.117 125 F CA -0.407 57.124 58.000 -0.781 0.000 1.104 125 F CB 1.205 39.385 39.000 -1.366 0.000 1.122 125 F HN 0.640 nan 8.300 nan 0.000 0.483 126 E N 5.195 125.039 120.200 -0.594 0.000 2.035 126 E HA 0.109 4.460 4.350 0.001 0.000 0.271 126 E C -0.522 175.915 176.600 -0.271 0.000 0.953 126 E CA -0.303 55.943 56.400 -0.257 0.000 0.777 126 E CB 0.856 30.410 29.700 -0.242 0.000 1.104 126 E HN 0.659 nan 8.360 nan 0.000 0.408 127 Q N 2.319 122.162 119.800 0.073 0.000 2.639 127 Q HA 0.002 4.342 4.340 0.001 0.000 0.301 127 Q C -0.142 175.887 176.000 0.048 0.000 1.029 127 Q CA 0.451 56.359 55.803 0.175 0.000 0.936 127 Q CB 0.098 28.951 28.738 0.192 0.000 1.354 127 Q HN 0.470 nan 8.270 nan 0.000 0.417 128 E N -0.638 119.544 120.200 -0.031 0.000 2.712 128 E HA 0.119 4.470 4.350 0.001 0.000 0.221 128 E C 0.174 176.737 176.600 -0.060 0.000 0.943 128 E CA -0.004 56.377 56.400 -0.032 0.000 1.259 128 E CB 0.818 30.499 29.700 -0.032 0.000 1.167 128 E HN 0.218 nan 8.360 nan 0.000 0.569 129 N N 0.077 118.712 118.700 -0.107 0.000 1.938 129 N HA 0.020 4.761 4.740 0.001 0.000 0.225 129 N C -0.575 174.845 175.510 -0.150 0.000 1.400 129 N CA 0.862 53.840 53.050 -0.119 0.000 0.772 129 N CB 0.645 39.044 38.487 -0.145 0.000 1.124 129 N HN 0.188 nan 8.380 nan 0.000 0.513 130 D N -0.178 120.126 120.400 -0.161 0.000 2.904 130 D HA 0.075 4.716 4.640 0.001 0.000 0.231 130 D C -0.029 176.099 176.300 -0.286 0.000 1.185 130 D CA 1.536 55.473 54.000 -0.105 0.000 0.783 130 D CB -2.412 38.428 40.800 0.066 0.000 0.961 130 D HN 0.611 nan 8.370 nan 0.000 0.409 131 W N -0.718 120.093 121.300 -0.815 0.000 3.298 131 W HA 0.549 5.210 4.660 0.001 0.000 0.302 131 W C -1.122 174.866 176.519 -0.885 0.000 1.255 131 W CA -1.489 55.502 57.345 -0.590 0.000 1.196 131 W CB 0.485 29.782 29.460 -0.271 0.000 1.364 131 W HN 0.783 nan 8.180 nan 0.000 0.566 132 W N 2.998 124.050 121.300 -0.413 0.000 2.351 132 W HA 0.604 5.264 4.660 0.001 0.000 0.311 132 W C 0.494 176.780 176.519 -0.389 0.000 1.168 132 W CA 0.225 57.368 57.345 -0.336 0.000 1.200 132 W CB 1.441 30.864 29.460 -0.062 0.000 1.221 132 W HN 0.787 nan 8.180 nan 0.000 0.519 133 V N 1.615 121.296 119.914 -0.389 0.000 3.113 133 V HA 0.876 4.997 4.120 0.001 0.000 0.316 133 V C -0.274 175.492 176.094 -0.547 0.000 1.125 133 V CA -1.342 60.687 62.300 -0.451 0.000 1.026 133 V CB 1.327 32.842 31.823 -0.513 0.000 1.080 133 V HN 0.820 nan 8.190 nan 0.000 0.444 134 C N 1.036 120.107 119.300 -0.382 0.000 3.171 134 C HA 0.810 5.271 4.460 0.001 0.000 0.308 134 C C -0.869 173.984 174.990 -0.228 0.000 1.334 134 C CA -0.764 58.091 59.018 -0.270 0.000 1.473 134 C CB 1.434 29.072 27.740 -0.171 0.000 1.866 134 C HN 1.199 nan 8.230 nan 0.000 0.465 135 K N 0.588 120.923 120.400 -0.107 0.000 2.316 135 K HA 0.501 4.821 4.320 0.001 0.000 0.251 135 K C -1.047 175.636 176.600 0.138 0.000 0.934 135 K CA -0.358 55.838 56.287 -0.152 0.000 0.802 135 K CB 1.341 33.544 32.500 -0.494 0.000 1.171 135 K HN 0.916 nan 8.250 nan 0.000 0.426 136 H N 2.444 121.578 119.070 0.107 0.000 2.467 136 H HA 0.324 4.880 4.556 0.001 0.000 0.326 136 H C -0.320 175.092 175.328 0.142 0.000 1.094 136 H CA -0.765 55.341 56.048 0.096 0.000 1.253 136 H CB 1.464 31.230 29.762 0.007 0.000 1.439 136 H HN 0.252 nan 8.280 nan 0.000 0.479 137 I N 3.621 124.232 120.570 0.068 0.000 2.297 137 I HA 0.024 4.195 4.170 0.001 0.000 0.291 137 I C 0.653 176.619 176.117 -0.252 0.000 1.033 137 I CA -0.084 61.071 61.300 -0.242 0.000 1.253 137 I CB 1.417 39.011 38.000 -0.676 0.000 1.396 137 I HN 0.596 nan 8.210 nan 0.000 0.476 138 K N 5.899 126.214 120.400 -0.140 0.000 2.218 138 K HA 0.225 4.546 4.320 0.001 0.000 0.214 138 K C 0.239 176.784 176.600 -0.092 0.000 1.033 138 K CA 0.824 57.043 56.287 -0.113 0.000 0.949 138 K CB 0.236 32.715 32.500 -0.035 0.000 0.993 138 K HN 0.265 nan 8.250 nan 0.000 0.464 139 K N 2.099 122.484 120.400 -0.026 0.000 2.401 139 K HA 0.085 4.406 4.320 0.001 0.000 0.278 139 K C -2.131 174.564 176.600 0.157 0.000 1.018 139 K CA -1.106 55.202 56.287 0.034 0.000 0.981 139 K CB 0.734 33.258 32.500 0.039 0.000 0.933 139 K HN 0.220 nan 8.250 nan 0.000 0.477 140 P HA 0.212 nan 4.420 nan 0.000 0.253 140 P C -0.598 176.716 177.300 0.024 0.000 1.863 140 P CA -0.205 62.924 63.100 0.048 0.000 1.145 140 P CB 0.020 31.727 31.700 0.011 0.000 1.666 141 I N 1.125 121.708 120.570 0.022 0.000 2.598 141 I HA 0.093 4.264 4.170 0.001 0.000 0.284 141 I C 1.601 177.680 176.117 -0.063 0.000 1.140 141 I CA 0.128 61.412 61.300 -0.028 0.000 1.420 141 I CB 0.592 38.550 38.000 -0.069 0.000 1.387 141 I HN -0.057 nan 8.210 nan 0.000 0.553 142 R N 3.120 123.571 120.500 -0.082 0.000 2.404 142 R HA 0.243 4.584 4.340 0.001 0.000 0.237 142 R C 0.413 176.642 176.300 -0.118 0.000 0.907 142 R CA 0.020 56.065 56.100 -0.092 0.000 1.063 142 R CB 0.776 31.022 30.300 -0.090 0.000 1.134 142 R HN 0.663 nan 8.270 nan 0.000 0.529 143 S N -0.763 114.855 115.700 -0.137 0.000 2.819 143 S HA 0.300 4.771 4.470 0.001 0.000 0.299 143 S C -0.745 173.767 174.600 -0.147 0.000 1.192 143 S CA -0.539 57.569 58.200 -0.154 0.000 0.847 143 S CB 1.626 64.703 63.200 -0.206 0.000 1.224 143 S HN -0.027 nan 8.310 nan 0.000 0.537 144 T N 1.751 116.210 114.554 -0.158 0.000 2.916 144 T HA 0.320 4.671 4.350 0.001 0.000 0.303 144 T C -0.441 174.179 174.700 -0.134 0.000 1.025 144 T CA -0.001 62.010 62.100 -0.148 0.000 1.142 144 T CB 0.429 69.200 68.868 -0.162 0.000 0.947 144 T HN 0.402 nan 8.240 nan 0.000 0.544 145 V N 6.124 125.967 119.914 -0.118 0.000 2.368 145 V HA 0.161 4.282 4.120 0.001 0.000 0.266 145 V C 1.207 177.255 176.094 -0.077 0.000 1.045 145 V CA -0.057 62.186 62.300 -0.096 0.000 0.899 145 V CB 0.702 32.465 31.823 -0.100 0.000 1.006 145 V HN 0.812 nan 8.190 nan 0.000 0.470 146 L N 3.557 124.747 121.223 -0.055 0.000 2.162 146 L HA 0.129 4.469 4.340 0.001 0.000 0.205 146 L C 0.972 177.845 176.870 0.005 0.000 1.086 146 L CA 0.765 55.594 54.840 -0.019 0.000 0.778 146 L CB 0.050 42.122 42.059 0.021 0.000 0.928 146 L HN 0.805 nan 8.230 nan 0.000 0.446 147 S N -1.087 114.615 115.700 0.004 0.000 2.579 147 S HA 0.750 5.220 4.470 0.001 0.000 0.272 147 S C -0.983 173.613 174.600 -0.007 0.000 1.141 147 S CA -0.852 57.357 58.200 0.015 0.000 0.843 147 S CB 2.272 65.503 63.200 0.053 0.000 1.122 147 S HN 0.004 nan 8.310 nan 0.000 0.468 148 L N 0.768 121.992 121.223 0.000 0.000 2.376 148 L HA 0.797 5.138 4.340 0.001 0.000 0.258 148 L C -1.568 175.319 176.870 0.027 0.000 1.013 148 L CA -0.534 54.286 54.840 -0.032 0.000 0.822 148 L CB 2.423 44.434 42.059 -0.081 0.000 1.388 148 L HN 0.903 nan 8.230 nan 0.000 0.413 149 D N -0.081 120.332 120.400 0.022 0.000 2.871 149 D HA 0.354 4.995 4.640 0.001 0.000 0.209 149 D C -1.675 174.805 176.300 0.299 0.000 1.292 149 D CA -0.275 53.840 54.000 0.192 0.000 0.869 149 D CB 1.264 42.200 40.800 0.227 0.000 1.663 149 D HN 0.186 nan 8.370 nan 0.000 0.557 150 W N 2.769 124.255 121.300 0.311 0.000 2.184 150 W HA 0.274 4.935 4.660 0.001 0.000 0.338 150 W C 0.992 177.601 176.519 0.149 0.000 1.257 150 W CA -0.377 57.121 57.345 0.256 0.000 1.243 150 W CB 0.544 30.123 29.460 0.198 0.000 1.122 150 W HN 0.333 nan 8.180 nan 0.000 0.585 151 H N 4.669 123.709 119.070 -0.051 0.000 2.551 151 H HA 0.080 4.636 4.556 0.001 0.000 0.358 151 H C -1.354 173.901 175.328 -0.123 0.000 1.151 151 H CA -1.729 53.921 56.048 -0.663 0.000 1.374 151 H CB 1.497 30.705 29.762 -0.925 0.000 1.473 151 H HN 0.140 nan 8.280 nan 0.000 0.574 152 P HA -0.174 nan 4.420 nan 0.000 0.223 152 P C 0.607 178.007 177.300 0.167 0.000 1.144 152 P CA 1.185 64.288 63.100 0.005 0.000 0.783 152 P CB 0.123 31.754 31.700 -0.115 0.000 0.771 153 N N -1.100 117.849 118.700 0.415 0.000 2.449 153 N HA -0.026 4.715 4.740 0.001 0.000 0.191 153 N C 0.449 176.020 175.510 0.102 0.000 1.161 153 N CA 0.155 53.315 53.050 0.183 0.000 0.863 153 N CB -0.918 37.599 38.487 0.051 0.000 0.980 153 N HN -0.166 nan 8.380 nan 0.000 0.458 154 S N -2.194 113.587 115.700 0.136 0.000 3.257 154 S HA -0.149 4.322 4.470 0.001 0.000 0.300 154 S C 0.717 175.427 174.600 0.183 0.000 1.275 154 S CA 0.987 59.210 58.200 0.037 0.000 1.023 154 S CB -1.496 61.653 63.200 -0.086 0.000 1.180 154 S HN 0.380 nan 8.310 nan 0.000 0.660 155 V N -0.537 119.532 119.914 0.259 0.000 2.840 155 V HA 0.295 4.415 4.120 0.001 0.000 0.234 155 V C 1.015 177.292 176.094 0.306 0.000 1.159 155 V CA 0.521 62.994 62.300 0.287 0.000 1.194 155 V CB -0.055 31.810 31.823 0.070 0.000 0.971 155 V HN 0.393 nan 8.190 nan 0.000 0.494 156 L N 1.765 123.041 121.223 0.088 0.000 2.461 156 L HA 0.299 4.640 4.340 0.001 0.000 0.272 156 L C -0.546 176.392 176.870 0.114 0.000 1.197 156 L CA 0.188 55.038 54.840 0.015 0.000 0.836 156 L CB 0.653 42.573 42.059 -0.231 0.000 1.105 156 L HN 0.202 nan 8.230 nan 0.000 0.477 157 L N 2.625 123.889 121.223 0.069 0.000 2.470 157 L HA 0.701 5.042 4.340 0.001 0.000 0.268 157 L C -0.502 176.428 176.870 0.099 0.000 0.964 157 L CA -0.175 54.639 54.840 -0.043 0.000 0.839 157 L CB 1.668 43.422 42.059 -0.509 0.000 1.276 157 L HN 0.612 nan 8.230 nan 0.000 0.403 158 A N 3.873 126.779 122.820 0.143 0.000 2.310 158 A HA 0.960 5.280 4.320 0.001 0.000 0.299 158 A C -0.501 177.034 177.584 -0.081 0.000 1.147 158 A CA 0.156 52.135 52.037 -0.097 0.000 0.818 158 A CB 0.916 19.682 19.000 -0.390 0.000 1.096 158 A HN 1.391 nan 8.150 nan 0.000 0.495 159 A N 1.079 123.847 122.820 -0.088 0.000 2.455 159 A HA 0.765 5.085 4.320 0.001 0.000 0.300 159 A C -0.102 177.424 177.584 -0.097 0.000 1.040 159 A CA 0.058 52.063 52.037 -0.053 0.000 0.697 159 A CB 1.448 20.471 19.000 0.039 0.000 1.265 159 A HN 1.875 nan 8.150 nan 0.000 0.407 160 G N 0.837 109.595 108.800 -0.072 0.000 2.461 160 G HA2 0.646 4.607 3.960 0.001 0.000 0.323 160 G HA3 0.646 4.607 3.960 0.001 0.000 0.323 160 G C -0.244 174.623 174.900 -0.056 0.000 1.229 160 G CA 0.184 45.239 45.100 -0.076 0.000 0.941 160 G HN 1.479 nan 8.290 nan 0.000 0.477 161 S N -0.252 115.407 115.700 -0.068 0.000 2.732 161 S HA 0.330 4.801 4.470 0.001 0.000 0.293 161 S C 0.465 175.017 174.600 -0.079 0.000 1.159 161 S CA -0.664 57.486 58.200 -0.083 0.000 0.847 161 S CB 1.397 64.535 63.200 -0.103 0.000 1.169 161 S HN 0.532 nan 8.310 nan 0.000 0.501 162 C N 1.312 120.530 119.300 -0.138 0.000 2.539 162 C HA 0.117 4.578 4.460 0.001 0.000 0.271 162 C C 1.344 176.065 174.990 -0.448 0.000 1.412 162 C CA 0.442 59.377 59.018 -0.138 0.000 1.729 162 C CB -2.011 25.572 27.740 -0.262 0.000 1.739 162 C HN 0.964 nan 8.230 nan 0.000 0.570 163 D N -0.711 119.422 120.400 -0.444 0.000 2.325 163 D HA 0.025 4.666 4.640 0.001 0.000 0.234 163 D C 0.770 176.716 176.300 -0.590 0.000 1.122 163 D CA -0.321 53.298 54.000 -0.635 0.000 0.850 163 D CB -0.840 39.788 40.800 -0.288 0.000 0.921 163 D HN 0.513 nan 8.370 nan 0.000 0.513 164 F N -1.900 118.074 119.950 0.041 0.000 2.748 164 F HA -0.277 4.250 4.527 0.001 0.000 0.370 164 F C 0.604 176.372 175.800 -0.054 0.000 0.620 164 F CA 0.400 58.401 58.000 0.002 0.000 1.233 164 F CB -1.255 37.730 39.000 -0.024 0.000 1.708 164 F HN -0.016 nan 8.300 nan 0.000 0.298 165 K N 0.895 121.289 120.400 -0.010 0.000 2.098 165 K HA 0.614 4.935 4.320 0.001 0.000 0.258 165 K C -0.185 176.236 176.600 -0.298 0.000 0.973 165 K CA -0.388 55.806 56.287 -0.155 0.000 0.898 165 K CB 2.028 34.417 32.500 -0.185 0.000 1.057 165 K HN 0.188 nan 8.250 nan 0.000 0.447 166 C N 3.456 122.419 119.300 -0.563 0.000 2.281 166 C HA 0.554 5.015 4.460 0.001 0.000 0.323 166 C C -0.382 174.258 174.990 -0.583 0.000 1.270 166 C CA -0.524 58.053 59.018 -0.734 0.000 1.559 166 C CB -0.342 26.399 27.740 -1.665 0.000 2.239 166 C HN 0.752 nan 8.230 nan 0.000 0.488 167 R N 4.457 124.713 120.500 -0.408 0.000 2.892 167 R HA 0.753 5.094 4.340 0.001 0.000 0.265 167 R C -1.250 174.832 176.300 -0.365 0.000 1.025 167 R CA -0.821 55.006 56.100 -0.455 0.000 0.982 167 R CB 1.823 31.759 30.300 -0.605 0.000 1.185 167 R HN 0.643 nan 8.270 nan 0.000 0.484 168 I N 1.874 122.188 120.570 -0.427 0.000 2.447 168 I HA 0.376 4.547 4.170 0.001 0.000 0.287 168 I C -1.090 174.781 176.117 -0.409 0.000 1.023 168 I CA -0.431 60.692 61.300 -0.295 0.000 1.083 168 I CB 1.256 39.083 38.000 -0.290 0.000 1.245 168 I HN 0.351 nan 8.210 nan 0.000 0.434 169 F N 2.777 122.656 119.950 -0.119 0.000 2.594 169 F HA 0.479 5.007 4.527 0.001 0.000 0.335 169 F C 0.573 176.302 175.800 -0.118 0.000 1.058 169 F CA -0.801 57.116 58.000 -0.138 0.000 0.981 169 F CB 1.881 40.757 39.000 -0.207 0.000 1.289 169 F HN 0.248 nan 8.300 nan 0.000 0.490 170 S N 0.353 116.123 115.700 0.116 0.000 2.462 170 S HA 0.700 5.171 4.470 0.001 0.000 0.294 170 S C -0.108 174.476 174.600 -0.026 0.000 1.144 170 S CA -0.201 58.043 58.200 0.074 0.000 1.088 170 S CB 1.068 64.326 63.200 0.097 0.000 1.009 170 S HN 0.777 nan 8.310 nan 0.000 0.484 171 A N 4.837 127.738 122.820 0.134 0.000 2.676 171 A HA 0.265 4.586 4.320 0.001 0.000 0.297 171 A C -0.063 177.845 177.584 0.540 0.000 1.132 171 A CA -0.580 51.586 52.037 0.213 0.000 0.972 171 A CB -0.459 18.699 19.000 0.262 0.000 1.197 171 A HN 0.958 nan 8.150 nan 0.000 0.524 172 Y N 1.569 122.059 120.300 0.318 0.000 2.745 172 Y HA 0.213 4.764 4.550 0.001 0.000 0.335 172 Y C -0.582 175.496 175.900 0.296 0.000 1.212 172 Y CA -0.177 58.086 58.100 0.273 0.000 1.535 172 Y CB 0.234 38.804 38.460 0.184 0.000 1.220 172 Y HN 0.206 nan 8.280 nan 0.000 0.531 173 I N 8.829 129.584 120.570 0.308 0.000 2.371 173 I HA 0.043 4.213 4.170 0.001 0.000 0.282 173 I C 0.884 176.878 176.117 -0.205 0.000 1.031 173 I CA -0.618 60.593 61.300 -0.148 0.000 1.180 173 I CB 1.400 39.250 38.000 -0.250 0.000 1.336 173 I HN 0.764 nan 8.210 nan 0.000 0.467 174 K N 5.902 126.008 120.400 -0.490 0.000 2.160 174 K HA -0.176 4.145 4.320 0.001 0.000 0.206 174 K C 0.903 177.433 176.600 -0.116 0.000 1.047 174 K CA 1.545 57.698 56.287 -0.224 0.000 0.930 174 K CB 0.118 32.437 32.500 -0.302 0.000 0.720 174 K HN 0.548 nan 8.250 nan 0.000 0.450 175 E N 1.415 121.465 120.200 -0.250 0.000 2.511 175 E HA -0.065 4.286 4.350 0.001 0.000 0.196 175 E C 1.611 178.119 176.600 -0.154 0.000 1.066 175 E CA 1.144 57.419 56.400 -0.208 0.000 0.871 175 E CB 0.318 29.860 29.700 -0.264 0.000 0.863 175 E HN 0.520 nan 8.360 nan 0.000 0.520 176 V N -2.530 117.311 119.914 -0.123 0.000 3.380 176 V HA 0.257 4.378 4.120 0.001 0.000 0.277 176 V C 0.286 176.398 176.094 0.029 0.000 1.590 176 V CA -0.058 62.222 62.300 -0.034 0.000 1.019 176 V CB -0.073 31.736 31.823 -0.023 0.000 0.828 176 V HN 0.209 nan 8.190 nan 0.000 0.427 177 E N -0.004 120.238 120.200 0.070 0.000 2.446 177 E HA 0.661 5.011 4.350 0.001 0.000 0.276 177 E C -1.315 175.357 176.600 0.119 0.000 0.969 177 E CA -0.880 55.573 56.400 0.089 0.000 0.800 177 E CB 2.056 31.812 29.700 0.093 0.000 1.341 177 E HN 0.038 nan 8.360 nan 0.000 0.460 178 E N 0.803 121.025 120.200 0.037 0.000 2.318 178 E HA 0.217 4.568 4.350 0.001 0.000 0.265 178 E C -0.654 175.857 176.600 -0.148 0.000 1.069 178 E CA -0.606 55.795 56.400 0.002 0.000 0.893 178 E CB 1.036 30.728 29.700 -0.013 0.000 1.076 178 E HN 0.411 nan 8.360 nan 0.000 0.414 179 R N 3.074 123.483 120.500 -0.152 0.000 2.502 179 R HA 0.088 4.429 4.340 0.001 0.000 0.292 179 R C -1.923 174.199 176.300 -0.296 0.000 0.998 179 R CA -1.089 54.792 56.100 -0.365 0.000 1.056 179 R CB -0.042 30.197 30.300 -0.102 0.000 0.939 179 R HN 0.343 nan 8.270 nan 0.000 0.411 180 P HA 0.059 nan 4.420 nan 0.000 0.269 180 P C -1.101 176.126 177.300 -0.122 0.000 1.209 180 P CA -0.184 62.787 63.100 -0.216 0.000 0.776 180 P CB 0.970 32.534 31.700 -0.227 0.000 0.876 181 A N 4.271 127.045 122.820 -0.077 0.000 2.386 181 A HA 0.454 4.775 4.320 0.001 0.000 0.248 181 A C -1.978 175.585 177.584 -0.034 0.000 1.082 181 A CA -1.073 50.939 52.037 -0.042 0.000 0.789 181 A CB -1.305 17.682 19.000 -0.022 0.000 1.025 181 A HN 0.436 nan 8.150 nan 0.000 0.490 182 P HA 0.263 nan 4.420 nan 0.000 0.270 182 P C -0.157 177.146 177.300 0.005 0.000 1.221 182 P CA 0.374 63.473 63.100 -0.002 0.000 0.788 182 P CB 0.510 32.212 31.700 0.003 0.000 0.904 183 T N 0.991 115.558 114.554 0.023 0.000 2.868 183 T HA 0.315 4.666 4.350 0.001 0.000 0.306 183 T C -2.079 172.633 174.700 0.021 0.000 1.224 183 T CA -0.998 61.130 62.100 0.046 0.000 1.012 183 T CB 1.451 70.372 68.868 0.089 0.000 1.221 183 T HN 0.104 nan 8.240 nan 0.000 0.499 184 P HA 0.010 nan 4.420 nan 0.000 0.222 184 P C 0.635 177.827 177.300 -0.180 0.000 1.147 184 P CA 0.880 63.875 63.100 -0.175 0.000 0.790 184 P CB 0.068 31.581 31.700 -0.312 0.000 0.780 185 W N 0.030 121.351 121.300 0.036 0.000 2.611 185 W HA 0.191 4.852 4.660 0.001 0.000 0.251 185 W C 1.096 177.637 176.519 0.037 0.000 1.265 185 W CA 1.012 58.384 57.345 0.046 0.000 1.295 185 W CB -0.165 29.333 29.460 0.063 0.000 1.129 185 W HN -0.036 nan 8.180 nan 0.000 0.630 186 G N -1.280 107.632 108.800 0.186 0.000 2.345 186 G HA2 0.117 4.077 3.960 0.001 0.000 0.310 186 G HA3 0.117 4.077 3.960 0.001 0.000 0.310 186 G C 0.167 175.117 174.900 0.082 0.000 1.476 186 G CA -0.188 44.986 45.100 0.124 0.000 0.978 186 G HN -0.023 nan 8.290 nan 0.000 0.656 187 S N -1.109 114.627 115.700 0.059 0.000 2.497 187 S HA 0.286 4.756 4.470 0.001 0.000 0.221 187 S C 0.602 175.228 174.600 0.043 0.000 1.037 187 S CA 0.412 58.636 58.200 0.041 0.000 0.920 187 S CB 0.236 63.454 63.200 0.031 0.000 0.800 187 S HN 0.450 nan 8.310 nan 0.000 0.505 188 K N 1.561 121.995 120.400 0.056 0.000 2.248 188 K HA 0.455 4.776 4.320 0.001 0.000 0.281 188 K C -0.701 175.947 176.600 0.080 0.000 1.054 188 K CA 0.136 56.463 56.287 0.066 0.000 0.903 188 K CB 1.148 33.687 32.500 0.065 0.000 1.077 188 K HN 0.398 nan 8.250 nan 0.000 0.474 189 M N 4.238 123.898 119.600 0.099 0.000 3.404 189 M HA 0.147 4.628 4.480 0.001 0.000 0.398 189 M C -2.348 174.090 176.300 0.230 0.000 1.599 189 M CA -1.338 54.038 55.300 0.127 0.000 0.696 189 M CB 1.539 34.186 32.600 0.079 0.000 1.427 189 M HN 0.127 nan 8.290 nan 0.000 0.502 190 P HA 0.024 nan 4.420 nan 0.000 0.271 190 P C -0.210 177.223 177.300 0.221 0.000 1.216 190 P CA -0.152 63.091 63.100 0.239 0.000 0.776 190 P CB 0.552 32.345 31.700 0.156 0.000 0.881 191 F N 2.634 122.635 119.950 0.084 0.000 2.568 191 F HA 0.106 4.633 4.527 0.001 0.000 0.394 191 F C 1.605 177.449 175.800 0.074 0.000 1.032 191 F CA 2.252 60.290 58.000 0.063 0.000 1.242 191 F CB -0.362 38.618 39.000 -0.034 0.000 0.966 191 F HN 0.768 nan 8.300 nan 0.000 0.560 192 G N 3.442 111.785 108.800 -0.761 0.000 2.184 192 G HA2 -0.357 3.604 3.960 0.001 0.000 0.264 192 G HA3 -0.357 3.604 3.960 0.001 0.000 0.264 192 G C 0.126 175.022 174.900 -0.007 0.000 0.975 192 G CA 0.269 45.092 45.100 -0.461 0.000 0.642 192 G HN 0.887 nan 8.290 nan 0.000 0.536 193 E N 0.203 120.424 120.200 0.035 0.000 2.376 193 E HA 0.430 4.781 4.350 0.001 0.000 0.266 193 E C 0.452 177.105 176.600 0.088 0.000 1.009 193 E CA -0.640 55.808 56.400 0.081 0.000 0.902 193 E CB 0.463 30.208 29.700 0.074 0.000 0.972 193 E HN 0.494 nan 8.360 nan 0.000 0.439 194 L N 6.211 127.447 121.223 0.021 0.000 2.342 194 L HA 0.108 4.449 4.340 0.001 0.000 0.285 194 L C 0.458 177.248 176.870 -0.133 0.000 1.095 194 L CA 0.270 54.988 54.840 -0.204 0.000 0.843 194 L CB 0.433 42.355 42.059 -0.228 0.000 1.201 194 L HN 0.770 nan 8.230 nan 0.000 0.445 195 M N 4.992 124.515 119.600 -0.129 0.000 2.287 195 M HA 0.141 4.622 4.480 0.001 0.000 0.266 195 M C 0.167 176.549 176.300 0.136 0.000 1.079 195 M CA 0.958 56.277 55.300 0.032 0.000 1.146 195 M CB -0.646 31.991 32.600 0.062 0.000 1.374 195 M HN 0.580 nan 8.290 nan 0.000 0.435 196 F N -0.237 119.600 119.950 -0.188 0.000 2.665 196 F HA 0.518 5.046 4.527 0.001 0.000 0.308 196 F C -1.534 174.105 175.800 -0.268 0.000 1.112 196 F CA -1.045 56.874 58.000 -0.135 0.000 0.972 196 F CB 1.539 40.511 39.000 -0.045 0.000 1.295 196 F HN -0.003 nan 8.300 nan 0.000 0.440 197 E N 3.113 122.459 120.200 -1.423 0.000 2.287 197 E HA 0.391 4.742 4.350 0.001 0.000 0.274 197 E C -1.324 174.487 176.600 -1.315 0.000 0.896 197 E CA -0.729 54.957 56.400 -1.190 0.000 0.788 197 E CB 1.868 31.211 29.700 -0.594 0.000 1.244 197 E HN 0.774 nan 8.360 nan 0.000 0.408 198 S N 1.853 116.915 115.700 -1.064 0.000 2.576 198 S HA 0.022 4.493 4.470 0.001 0.000 0.272 198 S C 1.096 175.563 174.600 -0.223 0.000 1.352 198 S CA 0.205 58.139 58.200 -0.444 0.000 1.021 198 S CB 1.354 64.401 63.200 -0.256 0.000 0.887 198 S HN 0.585 nan 8.310 nan 0.000 0.542 199 S N 0.538 116.219 115.700 -0.032 0.000 2.483 199 S HA 0.120 4.590 4.470 0.001 0.000 0.221 199 S C 1.005 175.617 174.600 0.019 0.000 1.030 199 S CA 0.224 58.414 58.200 -0.017 0.000 0.925 199 S CB -0.629 62.581 63.200 0.018 0.000 0.795 199 S HN 0.871 nan 8.310 nan 0.000 0.511 200 S N 1.251 116.994 115.700 0.071 0.000 2.554 200 S HA 0.138 4.608 4.470 0.001 0.000 0.290 200 S C 0.384 175.006 174.600 0.036 0.000 1.309 200 S CA 0.000 58.234 58.200 0.057 0.000 1.047 200 S CB 0.269 63.532 63.200 0.106 0.000 0.828 200 S HN 0.414 nan 8.310 nan 0.000 0.509 201 S N 2.392 118.081 115.700 -0.019 0.000 2.741 201 S HA 0.316 4.787 4.470 0.001 0.000 0.247 201 S C -0.440 173.973 174.600 -0.311 0.000 1.050 201 S CA -0.337 57.853 58.200 -0.017 0.000 1.025 201 S CB -0.646 62.554 63.200 -0.000 0.000 0.897 201 S HN 0.905 nan 8.310 nan 0.000 0.508 202 C N -1.114 117.934 119.300 -0.420 0.000 2.985 202 C HA 0.954 5.415 4.460 0.001 0.000 0.314 202 C C 0.264 174.934 174.990 -0.533 0.000 1.215 202 C CA -0.532 57.974 59.018 -0.853 0.000 1.414 202 C CB 0.511 27.932 27.740 -0.530 0.000 1.842 202 C HN 0.733 nan 8.230 nan 0.000 0.477 203 G N 2.044 110.455 108.800 -0.647 0.000 3.402 203 G HA2 0.018 3.978 3.960 0.001 0.000 0.686 203 G HA3 0.018 3.978 3.960 0.001 0.000 0.686 203 G C -0.607 174.339 174.900 0.076 0.000 0.983 203 G CA -0.348 44.584 45.100 -0.280 0.000 0.821 203 G HN 1.156 nan 8.290 nan 0.000 0.500 204 W N 1.929 123.373 121.300 0.240 0.000 2.223 204 W HA 0.374 5.035 4.660 0.001 0.000 0.334 204 W C 0.651 177.104 176.519 -0.109 0.000 1.334 204 W CA -0.693 56.664 57.345 0.021 0.000 1.246 204 W CB 0.525 29.843 29.460 -0.237 0.000 1.184 204 W HN 0.457 nan 8.180 nan 0.000 0.563 205 V N 5.445 125.445 119.914 0.143 0.000 2.339 205 V HA -0.018 4.103 4.120 0.001 0.000 0.261 205 V C 1.339 177.485 176.094 0.087 0.000 1.058 205 V CA -0.319 62.062 62.300 0.135 0.000 0.897 205 V CB 0.016 31.896 31.823 0.095 0.000 1.052 205 V HN 0.568 nan 8.190 nan 0.000 0.480 206 H N 3.386 122.596 119.070 0.233 0.000 2.395 206 H HA 0.141 4.698 4.556 0.001 0.000 0.299 206 H C 1.183 176.575 175.328 0.107 0.000 1.070 206 H CA 1.153 57.301 56.048 0.167 0.000 1.356 206 H CB 0.676 30.546 29.762 0.179 0.000 1.401 206 H HN 0.661 nan 8.280 nan 0.000 0.524 207 G N 0.123 109.067 108.800 0.241 0.000 2.667 207 G HA2 0.494 4.454 3.960 0.001 0.000 0.298 207 G HA3 0.494 4.454 3.960 0.001 0.000 0.298 207 G C -1.062 173.936 174.900 0.163 0.000 1.377 207 G CA -0.276 44.919 45.100 0.158 0.000 0.964 207 G HN 0.180 nan 8.290 nan 0.000 0.493 208 V N -2.213 117.771 119.914 0.116 0.000 2.925 208 V HA 0.890 5.011 4.120 0.001 0.000 0.311 208 V C -0.693 175.451 176.094 0.083 0.000 1.104 208 V CA -1.191 61.172 62.300 0.105 0.000 0.954 208 V CB 1.277 33.107 31.823 0.013 0.000 1.022 208 V HN 1.239 nan 8.190 nan 0.000 0.427 209 C N 3.749 123.097 119.300 0.080 0.000 3.006 209 C HA 0.752 5.213 4.460 0.001 0.000 0.359 209 C C -0.904 174.212 174.990 0.209 0.000 1.103 209 C CA -0.467 58.654 59.018 0.172 0.000 1.286 209 C CB 0.870 28.746 27.740 0.226 0.000 1.694 209 C HN 0.923 nan 8.230 nan 0.000 0.511 210 F N 3.379 123.464 119.950 0.224 0.000 2.377 210 F HA 0.529 5.056 4.527 0.001 0.000 0.328 210 F C 1.296 177.042 175.800 -0.090 0.000 1.094 210 F CA 0.215 58.267 58.000 0.086 0.000 1.093 210 F CB 1.728 40.732 39.000 0.007 0.000 1.214 210 F HN 0.754 nan 8.300 nan 0.000 0.518 211 S N 1.520 117.029 115.700 -0.317 0.000 2.634 211 S HA 0.436 4.907 4.470 0.001 0.000 0.261 211 S C 1.063 175.503 174.600 -0.266 0.000 1.271 211 S CA -0.353 57.341 58.200 -0.844 0.000 0.985 211 S CB 1.123 63.659 63.200 -1.107 0.000 0.968 211 S HN 0.806 nan 8.310 nan 0.000 0.568 212 A N 1.736 124.435 122.820 -0.202 0.000 1.883 212 A HA -0.195 4.126 4.320 0.001 0.000 0.217 212 A C 1.878 179.398 177.584 -0.107 0.000 1.186 212 A CA 2.131 54.117 52.037 -0.085 0.000 0.624 212 A CB -1.544 17.435 19.000 -0.035 0.000 0.822 212 A HN 1.016 nan 8.150 nan 0.000 0.444 213 N N -2.055 116.574 118.700 -0.119 0.000 2.353 213 N HA 0.307 5.048 4.740 0.001 0.000 0.185 213 N C 1.006 176.415 175.510 -0.169 0.000 1.098 213 N CA 1.233 54.223 53.050 -0.099 0.000 0.872 213 N CB -0.098 38.362 38.487 -0.045 0.000 0.970 213 N HN 0.834 nan 8.380 nan 0.000 0.467 214 G N -0.412 108.254 108.800 -0.223 0.000 2.159 214 G HA2 -0.350 3.610 3.960 0.001 0.000 0.256 214 G HA3 -0.350 3.610 3.960 0.001 0.000 0.256 214 G C 0.938 176.024 174.900 0.311 0.000 0.977 214 G CA 0.672 45.603 45.100 -0.282 0.000 0.652 214 G HN 0.733 nan 8.290 nan 0.000 0.531 215 S N -1.046 114.766 115.700 0.187 0.000 2.603 215 S HA 0.396 4.867 4.470 0.001 0.000 0.220 215 S C 0.903 175.619 174.600 0.194 0.000 0.967 215 S CA 0.522 58.808 58.200 0.145 0.000 0.920 215 S CB 0.434 63.613 63.200 -0.036 0.000 0.773 215 S HN 0.646 nan 8.310 nan 0.000 0.529 216 R N 0.013 120.675 120.500 0.269 0.000 2.628 216 R HA 0.719 5.060 4.340 0.001 0.000 0.288 216 R C -1.896 174.571 176.300 0.278 0.000 0.980 216 R CA -0.574 55.658 56.100 0.220 0.000 0.891 216 R CB 2.447 32.723 30.300 -0.039 0.000 1.188 216 R HN 0.139 nan 8.270 nan 0.000 0.450 217 V N 1.619 121.692 119.914 0.265 0.000 2.656 217 V HA 0.881 5.002 4.120 0.001 0.000 0.307 217 V C -1.249 174.990 176.094 0.241 0.000 1.051 217 V CA -0.375 61.935 62.300 0.016 0.000 0.893 217 V CB 1.748 33.254 31.823 -0.528 0.000 0.999 217 V HN 0.934 nan 8.190 nan 0.000 0.426 218 A N 6.017 128.992 122.820 0.258 0.000 2.401 218 A HA 1.026 5.346 4.320 0.001 0.000 0.310 218 A C -1.376 176.326 177.584 0.197 0.000 1.075 218 A CA -0.521 51.561 52.037 0.076 0.000 0.746 218 A CB 1.448 20.301 19.000 -0.244 0.000 1.277 218 A HN 1.666 nan 8.150 nan 0.000 0.425 219 W N 0.416 121.649 121.300 -0.111 0.000 3.118 219 W HA 0.685 5.346 4.660 0.001 0.000 0.328 219 W C -1.399 175.072 176.519 -0.081 0.000 1.239 219 W CA -1.089 56.211 57.345 -0.075 0.000 1.176 219 W CB 0.991 30.426 29.460 -0.041 0.000 1.433 219 W HN 0.867 nan 8.180 nan 0.000 0.562 220 V N 0.071 120.064 119.914 0.131 0.000 2.604 220 V HA 0.831 4.951 4.120 0.001 0.000 0.305 220 V C -0.485 175.728 176.094 0.199 0.000 1.043 220 V CA -0.723 61.594 62.300 0.029 0.000 0.888 220 V CB 0.961 32.793 31.823 0.015 0.000 0.995 220 V HN 0.679 nan 8.190 nan 0.000 0.429 221 S N 1.171 116.955 115.700 0.140 0.000 2.664 221 S HA 0.460 4.931 4.470 0.001 0.000 0.304 221 S C 0.523 175.233 174.600 0.183 0.000 1.099 221 S CA -0.337 57.975 58.200 0.187 0.000 1.003 221 S CB 1.447 64.740 63.200 0.156 0.000 1.092 221 S HN 1.024 nan 8.310 nan 0.000 0.525 222 H N 1.574 120.698 119.070 0.091 0.000 2.491 222 H HA -0.055 4.501 4.556 0.001 0.000 0.290 222 H C 1.148 176.449 175.328 -0.044 0.000 1.050 222 H CA 1.697 57.816 56.048 0.117 0.000 1.309 222 H CB 0.113 29.866 29.762 -0.014 0.000 1.392 222 H HN 0.603 nan 8.280 nan 0.000 0.554 223 D N -0.671 119.685 120.400 -0.075 0.000 2.346 223 D HA -0.033 4.608 4.640 0.001 0.000 0.248 223 D C -0.029 176.202 176.300 -0.115 0.000 1.173 223 D CA 0.514 54.438 54.000 -0.127 0.000 0.878 223 D CB -0.640 40.075 40.800 -0.143 0.000 0.919 223 D HN 0.107 nan 8.370 nan 0.000 0.513 224 S N -0.769 114.862 115.700 -0.114 0.000 3.631 224 S HA -0.147 4.323 4.470 0.001 0.000 0.366 224 S C 0.198 174.735 174.600 -0.105 0.000 0.993 224 S CA 0.988 59.127 58.200 -0.102 0.000 1.167 224 S CB -2.057 61.079 63.200 -0.106 0.000 0.909 224 S HN 0.860 nan 8.310 nan 0.000 0.478 225 T N -2.681 111.803 114.554 -0.118 0.000 2.916 225 T HA 0.829 5.179 4.350 0.001 0.000 0.292 225 T C -0.381 174.156 174.700 -0.273 0.000 1.055 225 T CA -0.593 61.401 62.100 -0.178 0.000 1.009 225 T CB 2.257 71.033 68.868 -0.154 0.000 1.118 225 T HN 0.452 nan 8.240 nan 0.000 0.497 226 V N 0.078 119.739 119.914 -0.422 0.000 2.823 226 V HA 0.784 4.904 4.120 0.001 0.000 0.312 226 V C -1.162 174.537 176.094 -0.658 0.000 1.072 226 V CA -0.476 61.464 62.300 -0.600 0.000 0.937 226 V CB 1.331 32.596 31.823 -0.931 0.000 1.013 226 V HN 1.353 nan 8.190 nan 0.000 0.430 227 C N 5.052 123.813 119.300 -0.898 0.000 3.171 227 C HA 0.791 5.251 4.460 0.001 0.000 0.308 227 C C -0.753 173.688 174.990 -0.915 0.000 1.334 227 C CA -0.967 57.433 59.018 -1.030 0.000 1.473 227 C CB 1.514 28.204 27.740 -1.751 0.000 1.866 227 C HN 1.026 nan 8.230 nan 0.000 0.465 228 L N 1.710 122.562 121.223 -0.618 0.000 2.543 228 L HA 0.770 5.111 4.340 0.001 0.000 0.265 228 L C -0.897 175.869 176.870 -0.172 0.000 0.945 228 L CA 0.021 54.648 54.840 -0.355 0.000 0.869 228 L CB 1.392 43.191 42.059 -0.432 0.000 1.294 228 L HN 0.911 nan 8.230 nan 0.000 0.405 229 A N 3.239 126.076 122.820 0.029 0.000 2.343 229 A HA 0.727 5.047 4.320 0.001 0.000 0.308 229 A C -1.671 175.950 177.584 0.062 0.000 1.092 229 A CA -0.572 51.508 52.037 0.072 0.000 0.751 229 A CB 1.041 20.077 19.000 0.060 0.000 1.203 229 A HN 0.646 nan 8.150 nan 0.000 0.452 230 D N 2.024 122.392 120.400 -0.053 0.000 2.391 230 D HA 0.468 5.108 4.640 0.001 0.000 0.245 230 D C 0.722 176.776 176.300 -0.409 0.000 1.069 230 D CA -0.043 53.855 54.000 -0.170 0.000 0.831 230 D CB 1.741 42.500 40.800 -0.068 0.000 1.204 230 D HN 0.363 nan 8.370 nan 0.000 0.503 231 A N 2.421 124.672 122.820 -0.949 0.000 2.076 231 A HA -0.197 4.124 4.320 0.001 0.000 0.220 231 A C 1.386 178.687 177.584 -0.472 0.000 1.160 231 A CA 1.148 52.556 52.037 -1.048 0.000 0.653 231 A CB -0.299 17.598 19.000 -1.839 0.000 0.801 231 A HN 0.536 nan 8.150 nan 0.000 0.455 232 D N -0.265 119.948 120.400 -0.312 0.000 2.277 232 D HA -0.015 4.626 4.640 0.001 0.000 0.208 232 D C 0.775 177.019 176.300 -0.093 0.000 0.962 232 D CA 0.881 54.785 54.000 -0.160 0.000 0.865 232 D CB -0.007 40.735 40.800 -0.096 0.000 0.939 232 D HN 0.449 nan 8.370 nan 0.000 0.510 233 K N 0.958 121.312 120.400 -0.076 0.000 2.965 233 K HA 0.170 4.491 4.320 0.001 0.000 0.216 233 K C -0.167 176.418 176.600 -0.026 0.000 1.164 233 K CA -0.211 56.063 56.287 -0.022 0.000 1.153 233 K CB 0.626 33.146 32.500 0.033 0.000 1.045 233 K HN -0.076 nan 8.250 nan 0.000 0.460 234 K N 0.564 120.928 120.400 -0.059 0.000 3.069 234 K HA -0.219 4.101 4.320 0.001 0.000 0.267 234 K C -0.141 176.457 176.600 -0.004 0.000 1.082 234 K CA 0.778 57.045 56.287 -0.033 0.000 0.782 234 K CB -1.349 31.154 32.500 0.004 0.000 1.230 234 K HN 0.513 nan 8.250 nan 0.000 0.488 235 M N -3.131 116.427 119.600 -0.070 0.000 2.732 235 M HA -0.253 4.228 4.480 0.001 0.000 0.207 235 M C 0.284 176.647 176.300 0.107 0.000 0.513 235 M CA 1.002 56.298 55.300 -0.006 0.000 0.652 235 M CB -1.354 31.343 32.600 0.161 0.000 2.410 235 M HN 0.447 nan 8.290 nan 0.000 0.660 236 A N 0.366 123.231 122.820 0.076 0.000 2.445 236 A HA 0.547 4.868 4.320 0.001 0.000 0.242 236 A C 0.247 177.915 177.584 0.139 0.000 1.075 236 A CA -0.133 51.973 52.037 0.115 0.000 0.777 236 A CB 0.524 19.581 19.000 0.095 0.000 1.013 236 A HN 0.282 nan 8.150 nan 0.000 0.493 237 V N 1.952 121.965 119.914 0.165 0.000 2.409 237 V HA 0.558 4.679 4.120 0.001 0.000 0.291 237 V C 0.593 176.739 176.094 0.088 0.000 1.020 237 V CA -0.186 62.208 62.300 0.157 0.000 0.848 237 V CB 1.122 33.114 31.823 0.282 0.000 0.990 237 V HN 1.172 nan 8.190 nan 0.000 0.430 238 A N 3.977 126.823 122.820 0.044 0.000 2.310 238 A HA 0.827 5.148 4.320 0.001 0.000 0.299 238 A C 0.146 177.684 177.584 -0.078 0.000 1.147 238 A CA -0.247 51.819 52.037 0.048 0.000 0.818 238 A CB 0.732 19.842 19.000 0.184 0.000 1.096 238 A HN 0.731 nan 8.150 nan 0.000 0.495 239 T N 1.842 116.357 114.554 -0.065 0.000 2.916 239 T HA 0.538 4.889 4.350 0.001 0.000 0.298 239 T C -1.312 173.325 174.700 -0.105 0.000 1.031 239 T CA -0.223 61.799 62.100 -0.130 0.000 0.993 239 T CB 1.178 69.993 68.868 -0.088 0.000 1.045 239 T HN 0.614 nan 8.240 nan 0.000 0.454 240 L N 3.012 124.139 121.223 -0.161 0.000 2.409 240 L HA 0.861 5.201 4.340 0.001 0.000 0.272 240 L C -0.657 176.137 176.870 -0.126 0.000 0.980 240 L CA -0.529 54.245 54.840 -0.109 0.000 0.826 240 L CB 1.363 43.369 42.059 -0.088 0.000 1.268 240 L HN 0.782 nan 8.230 nan 0.000 0.407 241 A N 3.250 126.022 122.820 -0.079 0.000 2.290 241 A HA 0.711 5.031 4.320 0.001 0.000 0.310 241 A C -0.097 177.444 177.584 -0.071 0.000 1.202 241 A CA -0.199 51.789 52.037 -0.082 0.000 0.837 241 A CB 0.893 19.853 19.000 -0.067 0.000 1.139 241 A HN 0.759 nan 8.150 nan 0.000 0.509 242 S N 0.827 116.479 115.700 -0.080 0.000 2.672 242 S HA 0.310 4.780 4.470 0.001 0.000 0.276 242 S C 0.577 175.117 174.600 -0.100 0.000 1.207 242 S CA -0.328 57.817 58.200 -0.091 0.000 1.002 242 S CB 0.751 63.912 63.200 -0.064 0.000 0.998 242 S HN 0.671 nan 8.310 nan 0.000 0.542 243 E N 0.475 120.600 120.200 -0.126 0.000 2.474 243 E HA 0.124 4.475 4.350 0.001 0.000 0.195 243 E C 0.572 177.127 176.600 -0.076 0.000 1.039 243 E CA 0.142 56.485 56.400 -0.095 0.000 0.881 243 E CB 0.510 30.152 29.700 -0.097 0.000 0.970 243 E HN 0.788 nan 8.360 nan 0.000 0.486 244 T N -2.110 112.395 114.554 -0.081 0.000 2.819 244 T HA 0.463 4.814 4.350 0.001 0.000 0.271 244 T C 0.407 175.066 174.700 -0.068 0.000 0.986 244 T CA -0.881 61.185 62.100 -0.057 0.000 0.989 244 T CB 0.584 69.433 68.868 -0.033 0.000 1.396 244 T HN -0.123 nan 8.240 nan 0.000 0.597 245 L N 1.446 122.628 121.223 -0.069 0.000 2.473 245 L HA 0.329 4.670 4.340 0.001 0.000 0.268 245 L C -2.159 174.668 176.870 -0.072 0.000 1.215 245 L CA -2.014 52.783 54.840 -0.073 0.000 0.823 245 L CB -0.302 41.733 42.059 -0.041 0.000 1.099 245 L HN 0.478 nan 8.230 nan 0.000 0.483 246 P HA 0.051 nan 4.420 nan 0.000 0.265 246 P C -0.738 176.549 177.300 -0.022 0.000 1.193 246 P CA 0.158 63.212 63.100 -0.076 0.000 0.765 246 P CB 0.372 31.925 31.700 -0.246 0.000 0.823 247 L N 3.534 124.749 121.223 -0.013 0.000 2.375 247 L HA 0.256 4.596 4.340 0.001 0.000 0.271 247 L C 1.452 178.301 176.870 -0.036 0.000 1.107 247 L CA -0.228 54.591 54.840 -0.034 0.000 0.806 247 L CB 0.470 42.533 42.059 0.006 0.000 1.146 247 L HN 0.381 nan 8.230 nan 0.000 0.447 248 L N 2.035 123.182 121.223 -0.126 0.000 2.749 248 L HA 0.447 4.788 4.340 0.001 0.000 0.242 248 L C 0.380 177.237 176.870 -0.021 0.000 1.103 248 L CA 0.066 54.812 54.840 -0.157 0.000 0.906 248 L CB 0.528 42.378 42.059 -0.349 0.000 1.228 248 L HN 0.690 nan 8.230 nan 0.000 0.517 249 A N 0.116 122.926 122.820 -0.015 0.000 2.520 249 A HA 0.718 5.039 4.320 0.001 0.000 0.298 249 A C -1.598 175.989 177.584 0.005 0.000 1.051 249 A CA -0.400 51.647 52.037 0.016 0.000 0.690 249 A CB 2.506 21.516 19.000 0.016 0.000 1.281 249 A HN -0.181 nan 8.150 nan 0.000 0.402 250 V N 0.678 120.598 119.914 0.010 0.000 3.087 250 V HA 0.931 5.052 4.120 0.001 0.000 0.306 250 V C -0.844 175.236 176.094 -0.024 0.000 1.187 250 V CA 0.516 62.795 62.300 -0.035 0.000 0.999 250 V CB 2.339 34.122 31.823 -0.067 0.000 1.049 250 V HN 1.681 nan 8.190 nan 0.000 0.431 251 T N 4.595 119.101 114.554 -0.079 0.000 2.942 251 T HA 0.587 4.938 4.350 0.001 0.000 0.327 251 T C -1.325 173.335 174.700 -0.066 0.000 1.360 251 T CA -0.265 61.833 62.100 -0.005 0.000 1.055 251 T CB 0.929 69.821 68.868 0.041 0.000 1.261 251 T HN 0.466 nan 8.240 nan 0.000 0.485 252 F N 3.623 123.585 119.950 0.021 0.000 2.410 252 F HA 0.423 4.950 4.527 0.001 0.000 0.334 252 F C 1.659 177.469 175.800 0.017 0.000 1.134 252 F CA -0.247 57.767 58.000 0.023 0.000 1.227 252 F CB 0.859 39.888 39.000 0.049 0.000 1.194 252 F HN 0.580 nan 8.300 nan 0.000 0.571 253 I N -1.651 119.034 120.570 0.191 0.000 4.327 253 I HA 0.340 4.510 4.170 0.001 0.000 0.331 253 I C -0.033 176.175 176.117 0.153 0.000 1.348 253 I CA 0.005 61.386 61.300 0.134 0.000 1.152 253 I CB 0.415 38.452 38.000 0.061 0.000 1.151 253 I HN 0.537 nan 8.210 nan 0.000 0.410 254 T N -3.616 111.060 114.554 0.204 0.000 2.718 254 T HA 0.287 4.638 4.350 0.001 0.000 0.306 254 T C 0.294 175.135 174.700 0.235 0.000 1.485 254 T CA -0.492 61.709 62.100 0.168 0.000 0.997 254 T CB 1.693 70.640 68.868 0.132 0.000 1.504 254 T HN -0.055 nan 8.240 nan 0.000 0.497 255 E N 0.834 121.120 120.200 0.145 0.000 2.267 255 E HA -0.038 4.313 4.350 0.001 0.000 0.197 255 E C 1.471 178.233 176.600 0.270 0.000 0.998 255 E CA 1.796 58.257 56.400 0.102 0.000 0.830 255 E CB -0.149 29.580 29.700 0.049 0.000 0.751 255 E HN 0.759 nan 8.360 nan 0.000 0.491 256 S N -1.404 114.480 115.700 0.308 0.000 2.941 256 S HA 0.352 4.823 4.470 0.001 0.000 0.251 256 S C 0.132 174.900 174.600 0.280 0.000 1.029 256 S CA -0.632 57.788 58.200 0.366 0.000 1.062 256 S CB 0.703 64.089 63.200 0.310 0.000 0.977 256 S HN -0.150 nan 8.310 nan 0.000 0.552 257 S N 1.518 117.366 115.700 0.246 0.000 2.672 257 S HA 0.654 5.125 4.470 0.001 0.000 0.291 257 S C -0.701 173.905 174.600 0.010 0.000 1.145 257 S CA -0.650 57.618 58.200 0.113 0.000 1.013 257 S CB 1.144 64.396 63.200 0.087 0.000 1.017 257 S HN 0.437 nan 8.310 nan 0.000 0.487 258 L N 2.548 123.721 121.223 -0.083 0.000 2.334 258 L HA 0.813 5.154 4.340 0.001 0.000 0.270 258 L C -0.808 176.000 176.870 -0.104 0.000 1.018 258 L CA -1.010 53.712 54.840 -0.196 0.000 0.811 258 L CB 1.604 43.493 42.059 -0.284 0.000 1.271 258 L HN 0.292 nan 8.230 nan 0.000 0.443 259 V N 0.868 120.674 119.914 -0.179 0.000 2.638 259 V HA 0.848 4.968 4.120 0.001 0.000 0.306 259 V C -0.423 175.566 176.094 -0.175 0.000 1.052 259 V CA -0.415 61.729 62.300 -0.260 0.000 0.885 259 V CB 1.628 33.079 31.823 -0.619 0.000 0.999 259 V HN 0.899 nan 8.190 nan 0.000 0.424 260 A N 3.445 126.228 122.820 -0.062 0.000 2.527 260 A HA 1.092 5.412 4.320 0.001 0.000 0.293 260 A C -0.687 176.891 177.584 -0.009 0.000 1.117 260 A CA -0.186 51.850 52.037 -0.002 0.000 0.723 260 A CB 2.199 21.273 19.000 0.123 0.000 1.313 260 A HN 1.866 nan 8.150 nan 0.000 0.411 261 A N -0.856 121.950 122.820 -0.023 0.000 2.604 261 A HA 0.941 5.261 4.320 0.001 0.000 0.295 261 A C -0.050 177.468 177.584 -0.110 0.000 1.067 261 A CA 0.219 52.223 52.037 -0.055 0.000 0.683 261 A CB 1.101 20.082 19.000 -0.032 0.000 1.281 261 A HN 2.499 nan 8.150 nan 0.000 0.407 262 G N -0.646 108.044 108.800 -0.184 0.000 2.899 262 G HA2 0.377 4.338 3.960 0.001 0.000 0.137 262 G HA3 0.377 4.338 3.960 0.001 0.000 0.137 262 G C 0.110 174.816 174.900 -0.324 0.000 1.198 262 G CA -0.041 44.892 45.100 -0.279 0.000 1.126 262 G HN 0.668 nan 8.290 nan 0.000 0.589 263 H N 0.887 119.864 119.070 -0.155 0.000 2.559 263 H HA 0.058 4.615 4.556 0.001 0.000 0.273 263 H C 1.154 176.371 175.328 -0.185 0.000 1.000 263 H CA 1.077 57.046 56.048 -0.133 0.000 1.195 263 H CB 0.445 30.150 29.762 -0.095 0.000 1.368 263 H HN 0.256 nan 8.280 nan 0.000 0.592 264 D N -0.367 119.883 120.400 -0.249 0.000 2.323 264 D HA -0.012 4.629 4.640 0.001 0.000 0.209 264 D C 1.090 177.072 176.300 -0.530 0.000 0.973 264 D CA 0.353 54.056 54.000 -0.495 0.000 0.874 264 D CB 0.208 40.409 40.800 -0.998 0.000 0.930 264 D HN 0.305 nan 8.370 nan 0.000 0.521 265 C N -0.539 118.558 119.300 -0.339 0.000 4.657 265 C HA -0.194 4.266 4.460 0.001 0.000 0.259 265 C C -0.126 174.933 174.990 0.116 0.000 1.235 265 C CA -0.109 58.870 59.018 -0.065 0.000 1.733 265 C CB -2.998 24.797 27.740 0.092 0.000 1.495 265 C HN 0.387 nan 8.230 nan 0.000 0.704 266 F N -1.961 118.058 119.950 0.114 0.000 2.631 266 F HA 0.876 5.404 4.527 0.001 0.000 0.308 266 F C -2.902 172.899 175.800 0.001 0.000 1.097 266 F CA -3.164 54.906 58.000 0.116 0.000 0.952 266 F CB 0.427 39.493 39.000 0.110 0.000 1.307 266 F HN -0.171 nan 8.300 nan 0.000 0.450 267 P HA 0.433 nan 4.420 nan 0.000 0.278 267 P C -0.973 176.351 177.300 0.039 0.000 1.238 267 P CA -0.238 62.837 63.100 -0.042 0.000 0.794 267 P CB 2.051 33.514 31.700 -0.394 0.000 0.955 268 V N 0.545 120.452 119.914 -0.011 0.000 3.102 268 V HA 0.655 4.776 4.120 0.001 0.000 0.312 268 V C -0.798 175.139 176.094 -0.262 0.000 1.135 268 V CA -1.264 60.989 62.300 -0.078 0.000 1.022 268 V CB 1.890 33.755 31.823 0.069 0.000 1.056 268 V HN 0.393 nan 8.190 nan 0.000 0.436 269 L N 1.806 122.773 121.223 -0.427 0.000 2.325 269 L HA 0.838 5.179 4.340 0.001 0.000 0.278 269 L C -1.278 175.229 176.870 -0.605 0.000 1.023 269 L CA -0.234 54.368 54.840 -0.396 0.000 0.811 269 L CB 1.414 43.294 42.059 -0.298 0.000 1.249 269 L HN 0.693 nan 8.230 nan 0.000 0.431 270 F N 1.762 121.663 119.950 -0.082 0.000 2.556 270 F HA 0.644 5.172 4.527 0.001 0.000 0.314 270 F C -0.022 175.753 175.800 -0.041 0.000 1.106 270 F CA -0.499 57.478 58.000 -0.039 0.000 0.911 270 F CB 2.536 41.506 39.000 -0.050 0.000 1.190 270 F HN 0.573 nan 8.300 nan 0.000 0.448 271 T N -0.475 114.192 114.554 0.188 0.000 2.887 271 T HA 0.547 4.898 4.350 0.001 0.000 0.288 271 T C -1.619 173.212 174.700 0.219 0.000 1.021 271 T CA -0.769 61.421 62.100 0.150 0.000 1.000 271 T CB 1.933 70.846 68.868 0.075 0.000 1.034 271 T HN 0.471 nan 8.240 nan 0.000 0.467 272 Y N 1.469 121.811 120.300 0.070 0.000 2.393 272 Y HA 0.511 5.062 4.550 0.001 0.000 0.341 272 Y C -0.765 175.168 175.900 0.054 0.000 0.988 272 Y CA -1.322 56.816 58.100 0.063 0.000 1.078 272 Y CB 1.749 40.262 38.460 0.088 0.000 1.203 272 Y HN 0.823 nan 8.280 nan 0.000 0.453 273 D N 3.948 124.066 120.400 -0.471 0.000 2.454 273 D HA 0.088 4.729 4.640 0.001 0.000 0.225 273 D C 0.712 176.575 176.300 -0.728 0.000 1.081 273 D CA 0.198 53.945 54.000 -0.421 0.000 0.864 273 D CB 1.772 42.439 40.800 -0.222 0.000 1.040 273 D HN 0.769 nan 8.370 nan 0.000 0.517 274 S N 3.352 118.715 115.700 -0.562 0.000 2.365 274 S HA -0.253 4.217 4.470 0.001 0.000 0.225 274 S C 1.967 176.427 174.600 -0.232 0.000 1.039 274 S CA 1.880 59.850 58.200 -0.383 0.000 1.033 274 S CB -0.039 63.109 63.200 -0.087 0.000 0.887 274 S HN 0.599 nan 8.310 nan 0.000 0.447 275 A N 1.527 124.251 122.820 -0.161 0.000 1.851 275 A HA 0.102 4.423 4.320 0.001 0.000 0.216 275 A C 2.522 180.045 177.584 -0.102 0.000 1.195 275 A CA 2.265 54.242 52.037 -0.099 0.000 0.622 275 A CB -1.559 17.397 19.000 -0.073 0.000 0.831 275 A HN 0.931 nan 8.150 nan 0.000 0.444 276 A N -1.881 120.861 122.820 -0.129 0.000 2.066 276 A HA 0.364 4.685 4.320 0.001 0.000 0.218 276 A C 1.950 179.473 177.584 -0.102 0.000 1.157 276 A CA 1.431 53.409 52.037 -0.098 0.000 0.670 276 A CB -1.160 17.788 19.000 -0.086 0.000 0.804 276 A HN 2.123 nan 8.150 nan 0.000 0.453 277 G N -0.804 107.875 108.800 -0.203 0.000 2.295 277 G HA2 -0.273 3.687 3.960 0.001 0.000 0.287 277 G HA3 -0.273 3.687 3.960 0.001 0.000 0.287 277 G C -0.013 174.893 174.900 0.010 0.000 1.055 277 G CA 0.896 45.929 45.100 -0.111 0.000 0.922 277 G HN 0.769 nan 8.290 nan 0.000 0.503 278 K N -0.796 119.557 120.400 -0.077 0.000 2.426 278 K HA 0.743 5.064 4.320 0.001 0.000 0.251 278 K C 0.019 176.680 176.600 0.103 0.000 0.941 278 K CA -1.057 55.254 56.287 0.040 0.000 0.808 278 K CB 1.311 33.813 32.500 0.004 0.000 1.265 278 K HN 0.111 nan 8.250 nan 0.000 0.432 279 L N 1.529 122.841 121.223 0.149 0.000 2.343 279 L HA 0.476 4.817 4.340 0.001 0.000 0.275 279 L C -0.186 176.775 176.870 0.152 0.000 1.056 279 L CA -0.408 54.536 54.840 0.173 0.000 0.804 279 L CB 1.874 43.977 42.059 0.073 0.000 1.203 279 L HN 0.588 nan 8.230 nan 0.000 0.440 280 S N 1.548 117.373 115.700 0.209 0.000 2.549 280 S HA 0.465 4.936 4.470 0.001 0.000 0.280 280 S C -0.918 173.883 174.600 0.336 0.000 1.109 280 S CA -0.607 57.726 58.200 0.222 0.000 0.905 280 S CB 1.095 64.368 63.200 0.123 0.000 1.081 280 S HN 0.317 nan 8.310 nan 0.000 0.477 281 F N 3.749 123.784 119.950 0.142 0.000 2.543 281 F HA 0.530 5.057 4.527 0.001 0.000 0.375 281 F C 1.149 176.879 175.800 -0.116 0.000 1.075 281 F CA 0.016 58.004 58.000 -0.021 0.000 1.225 281 F CB 0.788 39.783 39.000 -0.009 0.000 1.099 281 F HN 0.667 nan 8.300 nan 0.000 0.561 282 G N 2.946 111.300 108.800 -0.744 0.000 3.020 282 G HA2 0.451 4.411 3.960 0.001 0.000 0.217 282 G HA3 0.451 4.411 3.960 0.001 0.000 0.217 282 G C 0.437 174.805 174.900 -0.888 0.000 1.144 282 G CA 0.274 44.994 45.100 -0.634 0.000 0.760 282 G HN 1.400 nan 8.290 nan 0.000 0.548 283 G N -0.647 107.111 108.800 -1.737 0.000 2.440 283 G HA2 -0.014 3.947 3.960 0.001 0.000 0.684 283 G HA3 -0.014 3.947 3.960 0.001 0.000 0.684 283 G C -0.794 173.753 174.900 -0.588 0.000 1.309 283 G CA -0.823 43.568 45.100 -1.181 0.000 0.931 283 G HN 0.369 nan 8.290 nan 0.000 0.612 284 R N 0.231 120.586 120.500 -0.241 0.000 2.340 284 R HA 0.409 4.749 4.340 0.001 0.000 0.300 284 R C 1.095 177.283 176.300 -0.186 0.000 1.069 284 R CA -0.501 55.500 56.100 -0.166 0.000 0.984 284 R CB 0.275 30.388 30.300 -0.312 0.000 1.003 284 R HN 0.484 nan 8.270 nan 0.000 0.459 285 L N 2.051 123.184 121.223 -0.149 0.000 2.529 285 L HA 0.084 4.425 4.340 0.001 0.000 0.223 285 L C 0.484 177.331 176.870 -0.039 0.000 1.113 285 L CA 0.366 55.142 54.840 -0.108 0.000 0.861 285 L CB -0.022 41.962 42.059 -0.125 0.000 1.012 285 L HN 0.539 nan 8.230 nan 0.000 0.461 286 D N 1.339 121.703 120.400 -0.060 0.000 2.485 286 D HA 0.258 4.898 4.640 0.001 0.000 0.256 286 D C -0.379 175.910 176.300 -0.018 0.000 1.141 286 D CA -0.319 53.758 54.000 0.127 0.000 0.942 286 D CB 0.736 41.724 40.800 0.312 0.000 1.003 286 D HN -0.062 nan 8.370 nan 0.000 0.507 287 V N 2.184 122.090 119.914 -0.013 0.000 2.472 287 V HA 0.737 4.857 4.120 0.001 0.000 0.290 287 V C -1.626 174.461 176.094 -0.011 0.000 1.037 287 V CA -1.283 60.982 62.300 -0.058 0.000 0.908 287 V CB 0.794 32.578 31.823 -0.065 0.000 0.985 287 V HN 0.336 nan 8.190 nan 0.000 0.454 320 G N -1.374 107.434 108.800 0.013 0.000 2.192 320 G HA2 0.154 4.115 3.960 0.001 0.000 0.193 320 G HA3 0.154 4.115 3.960 0.001 0.000 0.193 320 G C -0.371 174.548 174.900 0.032 0.000 0.999 320 G CA 0.317 45.429 45.100 0.021 0.000 0.659 320 G HN 1.212 nan 8.290 nan 0.000 0.503 321 L N 1.121 122.365 121.223 0.036 0.000 2.323 321 L HA 0.647 4.988 4.340 0.001 0.000 0.265 321 L C 0.333 177.233 176.870 0.050 0.000 1.012 321 L CA -0.557 54.319 54.840 0.059 0.000 0.820 321 L CB 1.540 43.650 42.059 0.086 0.000 1.334 321 L HN 0.139 nan 8.230 nan 0.000 0.427 322 D N -1.072 119.369 120.400 0.068 0.000 2.491 322 D HA 0.096 4.737 4.640 0.001 0.000 0.228 322 D C -0.152 176.188 176.300 0.067 0.000 1.183 322 D CA -0.096 53.931 54.000 0.046 0.000 0.827 322 D CB 0.133 40.951 40.800 0.029 0.000 0.989 322 D HN 0.450 nan 8.370 nan 0.000 0.494 323 S N -1.078 114.690 115.700 0.113 0.000 2.638 323 S HA 0.411 4.882 4.470 0.001 0.000 0.302 323 S C 0.874 175.533 174.600 0.098 0.000 1.096 323 S CA -0.810 57.499 58.200 0.181 0.000 0.953 323 S CB 1.779 65.198 63.200 0.364 0.000 1.107 323 S HN -0.071 nan 8.310 nan 0.000 0.503 324 L N 1.094 122.393 121.223 0.126 0.000 1.994 324 L HA 0.046 4.387 4.340 0.001 0.000 0.208 324 L C 1.263 177.985 176.870 -0.247 0.000 1.071 324 L CA 1.731 56.498 54.840 -0.122 0.000 0.745 324 L CB -0.992 41.046 42.059 -0.035 0.000 0.892 324 L HN 0.702 nan 8.230 nan 0.000 0.431 325 H N 0.636 119.814 119.070 0.179 0.000 2.629 325 H HA 0.120 4.677 4.556 0.001 0.000 0.357 325 H C 0.477 175.872 175.328 0.111 0.000 1.121 325 H CA 0.020 56.205 56.048 0.228 0.000 1.406 325 H CB 1.025 30.972 29.762 0.308 0.000 1.456 325 H HN -0.007 nan 8.280 nan 0.000 0.579 326 K N 1.967 122.499 120.400 0.220 0.000 2.399 326 K HA 0.150 4.471 4.320 0.001 0.000 0.204 326 K C 0.187 176.869 176.600 0.137 0.000 1.023 326 K CA -0.144 56.221 56.287 0.130 0.000 1.127 326 K CB 0.203 32.745 32.500 0.071 0.000 0.856 326 K HN 0.505 nan 8.250 nan 0.000 0.514 327 N N -0.755 118.046 118.700 0.169 0.000 3.179 327 N HA 0.114 4.855 4.740 0.001 0.000 0.250 327 N C -1.348 174.211 175.510 0.081 0.000 1.507 327 N CA -0.402 52.718 53.050 0.117 0.000 0.883 327 N CB 1.188 39.739 38.487 0.106 0.000 1.435 327 N HN -0.254 nan 8.380 nan 0.000 0.532 328 S N 0.224 115.951 115.700 0.044 0.000 2.575 328 S HA 0.086 4.556 4.470 0.001 0.000 0.295 328 S C 0.118 174.636 174.600 -0.137 0.000 1.267 328 S CA -0.326 57.837 58.200 -0.062 0.000 1.074 328 S CB 0.001 63.147 63.200 -0.091 0.000 0.829 328 S HN 0.279 nan 8.310 nan 0.000 0.497 329 V N 4.494 124.291 119.914 -0.196 0.000 2.427 329 V HA 0.124 4.244 4.120 0.001 0.000 0.268 329 V C 1.150 177.138 176.094 -0.176 0.000 1.046 329 V CA 0.181 62.342 62.300 -0.231 0.000 0.970 329 V CB 0.887 32.593 31.823 -0.195 0.000 1.001 329 V HN 1.082 nan 8.190 nan 0.000 0.476 330 S N 3.040 118.669 115.700 -0.118 0.000 2.539 330 S HA 0.279 4.749 4.470 0.001 0.000 0.221 330 S C 0.213 174.798 174.600 -0.024 0.000 0.987 330 S CA -0.307 57.835 58.200 -0.096 0.000 0.929 330 S CB 0.241 63.391 63.200 -0.084 0.000 0.832 330 S HN 0.743 nan 8.310 nan 0.000 0.492 331 Q N 0.019 119.843 119.800 0.040 0.000 2.391 331 Q HA 0.701 5.042 4.340 0.001 0.000 0.279 331 Q C -2.185 173.955 176.000 0.233 0.000 1.028 331 Q CA -0.759 55.107 55.803 0.106 0.000 0.836 331 Q CB 2.117 30.900 28.738 0.075 0.000 1.414 331 Q HN 0.458 nan 8.270 nan 0.000 0.397 332 I N 1.816 122.521 120.570 0.225 0.000 2.802 332 I HA 0.729 4.900 4.170 0.001 0.000 0.298 332 I C -1.768 174.530 176.117 0.302 0.000 1.176 332 I CA -0.384 61.093 61.300 0.296 0.000 1.025 332 I CB 2.258 40.344 38.000 0.143 0.000 1.243 332 I HN 0.831 nan 8.210 nan 0.000 0.424 333 S N 5.018 120.954 115.700 0.393 0.000 2.537 333 S HA 0.533 5.003 4.470 0.001 0.000 0.271 333 S C -1.174 173.605 174.600 0.299 0.000 1.148 333 S CA -0.814 57.590 58.200 0.340 0.000 0.868 333 S CB 1.519 64.990 63.200 0.451 0.000 1.115 333 S HN 0.413 nan 8.310 nan 0.000 0.461 334 V N 3.387 123.433 119.914 0.221 0.000 2.572 334 V HA 0.201 4.321 4.120 0.001 0.000 0.291 334 V C 0.871 177.010 176.094 0.075 0.000 1.039 334 V CA -0.072 62.337 62.300 0.182 0.000 1.055 334 V CB 0.506 32.422 31.823 0.155 0.000 0.969 334 V HN 0.920 nan 8.190 nan 0.000 0.482 335 L N 3.714 124.937 121.223 -0.001 0.000 2.515 335 L HA 0.246 4.587 4.340 0.001 0.000 0.223 335 L C 0.611 177.421 176.870 -0.101 0.000 1.079 335 L CA 0.477 55.204 54.840 -0.187 0.000 0.857 335 L CB 0.451 42.297 42.059 -0.355 0.000 1.050 335 L HN 0.846 nan 8.230 nan 0.000 0.476 336 S N -2.059 113.632 115.700 -0.016 0.000 2.578 336 S HA 0.566 5.037 4.470 0.001 0.000 0.285 336 S C 0.077 174.701 174.600 0.039 0.000 1.126 336 S CA -0.156 58.044 58.200 -0.000 0.000 0.878 336 S CB 1.489 64.674 63.200 -0.026 0.000 1.091 336 S HN 0.277 nan 8.310 nan 0.000 0.450 337 G N 0.708 109.531 108.800 0.038 0.000 2.195 337 G HA2 0.344 4.305 3.960 0.001 0.000 0.224 337 G HA3 0.344 4.305 3.960 0.001 0.000 0.224 337 G C 1.561 176.497 174.900 0.061 0.000 0.990 337 G CA 0.671 45.801 45.100 0.050 0.000 0.639 337 G HN 2.741 nan 8.290 nan 0.000 0.514 338 G N -0.230 108.610 108.800 0.067 0.000 2.752 338 G HA2 -0.146 3.815 3.960 0.001 0.000 0.234 338 G HA3 -0.146 3.815 3.960 0.001 0.000 0.234 338 G C 0.459 175.419 174.900 0.100 0.000 1.367 338 G CA 0.609 45.755 45.100 0.078 0.000 0.879 338 G HN 0.986 nan 8.290 nan 0.000 0.563 339 K N 0.324 120.788 120.400 0.107 0.000 2.487 339 K HA 0.327 4.648 4.320 0.001 0.000 0.192 339 K C 2.423 179.093 176.600 0.116 0.000 1.027 339 K CA 0.932 57.303 56.287 0.139 0.000 1.054 339 K CB 0.104 32.700 32.500 0.159 0.000 0.824 339 K HN 0.633 nan 8.250 nan 0.000 0.510 340 A N 1.109 123.977 122.820 0.080 0.000 1.956 340 A HA 0.030 4.351 4.320 0.001 0.000 0.212 340 A C 1.218 178.846 177.584 0.073 0.000 1.188 340 A CA 0.871 52.945 52.037 0.063 0.000 0.675 340 A CB 0.313 19.336 19.000 0.039 0.000 0.845 340 A HN 0.049 nan 8.150 nan 0.000 0.455 341 K N -0.363 120.082 120.400 0.076 0.000 3.394 341 K HA 0.186 4.507 4.320 0.001 0.000 0.166 341 K C -0.983 175.667 176.600 0.083 0.000 1.063 341 K CA -0.412 55.919 56.287 0.074 0.000 0.764 341 K CB -0.469 32.064 32.500 0.055 0.000 0.870 341 K HN 0.244 nan 8.250 nan 0.000 0.556 342 C N 1.751 121.115 119.300 0.107 0.000 2.538 342 C HA 0.191 4.652 4.460 0.001 0.000 0.408 342 C C 1.635 176.705 174.990 0.133 0.000 1.421 342 C CA 0.947 60.043 59.018 0.130 0.000 1.642 342 C CB -0.666 27.178 27.740 0.173 0.000 2.553 342 C HN 0.824 nan 8.230 nan 0.000 0.604 343 S N 3.645 119.411 115.700 0.109 0.000 2.506 343 S HA 0.241 4.712 4.470 0.001 0.000 0.219 343 S C 0.136 174.785 174.600 0.082 0.000 1.031 343 S CA -0.042 58.209 58.200 0.085 0.000 0.911 343 S CB 0.065 63.292 63.200 0.046 0.000 0.812 343 S HN 0.909 nan 8.310 nan 0.000 0.497 344 Q N 0.212 120.067 119.800 0.092 0.000 2.320 344 Q HA 0.568 4.908 4.340 0.001 0.000 0.272 344 Q C -1.864 174.219 176.000 0.137 0.000 1.023 344 Q CA -0.726 55.099 55.803 0.037 0.000 0.855 344 Q CB 2.530 31.240 28.738 -0.047 0.000 1.367 344 Q HN 0.511 nan 8.270 nan 0.000 0.406 345 F N -1.127 118.904 119.950 0.135 0.000 2.620 345 F HA 0.863 5.391 4.527 0.001 0.000 0.320 345 F C -0.908 175.051 175.800 0.266 0.000 1.069 345 F CA -1.324 56.768 58.000 0.153 0.000 0.953 345 F CB 1.141 40.234 39.000 0.155 0.000 1.322 345 F HN 0.574 nan 8.300 nan 0.000 0.479 346 C N 2.030 121.639 119.300 0.516 0.000 2.507 346 C HA 0.917 5.377 4.460 0.001 0.000 0.319 346 C C -0.477 174.869 174.990 0.594 0.000 1.208 346 C CA 0.304 59.606 59.018 0.473 0.000 1.619 346 C CB 0.870 28.805 27.740 0.324 0.000 2.230 346 C HN 1.191 nan 8.230 nan 0.000 0.492 347 T N 2.124 117.046 114.554 0.612 0.000 2.876 347 T HA 0.812 5.163 4.350 0.001 0.000 0.289 347 T C -0.451 174.494 174.700 0.408 0.000 1.014 347 T CA -0.286 62.146 62.100 0.553 0.000 0.986 347 T CB 1.503 70.802 68.868 0.718 0.000 1.021 347 T HN 1.041 nan 8.240 nan 0.000 0.458 348 T N -0.261 114.455 114.554 0.269 0.000 2.893 348 T HA 0.855 5.205 4.350 0.001 0.000 0.293 348 T C 0.122 174.844 174.700 0.038 0.000 1.027 348 T CA -0.756 61.461 62.100 0.194 0.000 0.988 348 T CB 1.749 70.754 68.868 0.228 0.000 1.043 348 T HN 1.146 nan 8.240 nan 0.000 0.461 349 G N 0.571 109.378 108.800 0.013 0.000 2.798 349 G HA2 0.527 4.488 3.960 0.001 0.000 0.286 349 G HA3 0.527 4.488 3.960 0.001 0.000 0.286 349 G C 0.453 175.372 174.900 0.032 0.000 1.389 349 G CA -1.170 43.894 45.100 -0.060 0.000 0.894 349 G HN 0.726 nan 8.290 nan 0.000 0.488 350 M N 0.764 120.375 119.600 0.018 0.000 2.632 350 M HA 0.011 4.492 4.480 0.001 0.000 0.256 350 M C 1.541 177.887 176.300 0.076 0.000 1.080 350 M CA 0.974 56.297 55.300 0.040 0.000 1.084 350 M CB -0.054 32.567 32.600 0.035 0.000 1.439 350 M HN 0.661 nan 8.290 nan 0.000 0.509 351 D N -0.872 119.604 120.400 0.127 0.000 2.340 351 D HA 0.057 4.697 4.640 0.001 0.000 0.220 351 D C 1.362 177.755 176.300 0.155 0.000 1.039 351 D CA 0.976 55.075 54.000 0.164 0.000 0.866 351 D CB -0.136 40.817 40.800 0.255 0.000 0.913 351 D HN 0.405 nan 8.370 nan 0.000 0.523 352 G N -0.312 108.562 108.800 0.123 0.000 2.176 352 G HA2 -0.173 3.788 3.960 0.001 0.000 0.253 352 G HA3 -0.173 3.788 3.960 0.001 0.000 0.253 352 G C 0.620 175.550 174.900 0.049 0.000 0.979 352 G CA 0.122 45.268 45.100 0.077 0.000 0.641 352 G HN 0.796 nan 8.290 nan 0.000 0.530 353 G N -0.759 108.104 108.800 0.105 0.000 2.476 353 G HA2 0.644 4.604 3.960 0.001 0.000 0.286 353 G HA3 0.644 4.604 3.960 0.001 0.000 0.286 353 G C -0.239 174.653 174.900 -0.014 0.000 1.177 353 G CA -0.019 44.960 45.100 -0.200 0.000 0.870 353 G HN 0.579 nan 8.290 nan 0.000 0.528 354 M N 1.274 120.707 119.600 -0.278 0.000 2.204 354 M HA 0.471 4.951 4.480 0.001 0.000 0.293 354 M C -1.128 175.090 176.300 -0.138 0.000 0.994 354 M CA -0.497 54.792 55.300 -0.018 0.000 0.925 354 M CB 1.611 34.244 32.600 0.055 0.000 1.577 354 M HN 0.369 nan 8.290 nan 0.000 0.439 355 S N 5.482 121.221 115.700 0.065 0.000 2.503 355 S HA 0.742 5.213 4.470 0.001 0.000 0.301 355 S C -0.441 174.074 174.600 -0.142 0.000 1.087 355 S CA -0.652 57.465 58.200 -0.139 0.000 1.042 355 S CB 1.809 64.882 63.200 -0.212 0.000 1.043 355 S HN 0.704 nan 8.310 nan 0.000 0.489 356 I N 2.329 122.685 120.570 -0.357 0.000 2.362 356 I HA 0.392 4.563 4.170 0.001 0.000 0.289 356 I C -1.350 174.441 176.117 -0.543 0.000 0.994 356 I CA -0.502 60.641 61.300 -0.260 0.000 1.158 356 I CB 1.163 39.103 38.000 -0.099 0.000 1.315 356 I HN 0.590 nan 8.210 nan 0.000 0.451 357 W N 4.712 125.743 121.300 -0.449 0.000 2.573 357 W HA 0.385 5.046 4.660 0.001 0.000 0.326 357 W C -0.253 175.944 176.519 -0.536 0.000 1.049 357 W CA -0.526 56.447 57.345 -0.621 0.000 1.220 357 W CB 0.876 29.581 29.460 -1.258 0.000 1.373 357 W HN 0.283 nan 8.180 nan 0.000 0.507 358 D N 1.708 122.058 120.400 -0.082 0.000 2.392 358 D HA 0.214 4.854 4.640 0.001 0.000 0.228 358 D C 0.770 177.092 176.300 0.037 0.000 1.074 358 D CA -0.345 53.635 54.000 -0.034 0.000 0.838 358 D CB 1.970 42.754 40.800 -0.027 0.000 1.067 358 D HN 0.174 nan 8.370 nan 0.000 0.511 359 V N 4.996 124.961 119.914 0.085 0.000 2.332 359 V HA -0.233 3.888 4.120 0.001 0.000 0.248 359 V C 2.563 178.709 176.094 0.088 0.000 1.055 359 V CA 1.849 64.233 62.300 0.141 0.000 1.038 359 V CB -0.482 31.443 31.823 0.171 0.000 0.651 359 V HN 0.613 nan 8.190 nan 0.000 0.450 360 R N -0.042 120.494 120.500 0.060 0.000 2.083 360 R HA -0.176 4.164 4.340 0.001 0.000 0.237 360 R C 2.575 178.895 176.300 0.035 0.000 1.137 360 R CA 2.052 58.176 56.100 0.040 0.000 0.951 360 R CB -0.357 29.959 30.300 0.027 0.000 0.851 360 R HN 0.519 nan 8.270 nan 0.000 0.434 361 S N 0.896 116.615 115.700 0.031 0.000 2.356 361 S HA -0.121 4.350 4.470 0.001 0.000 0.223 361 S C 1.895 176.521 174.600 0.044 0.000 1.032 361 S CA 1.197 59.414 58.200 0.028 0.000 1.005 361 S CB -0.230 62.981 63.200 0.017 0.000 0.867 361 S HN 0.284 nan 8.310 nan 0.000 0.449 362 L N 1.278 122.544 121.223 0.070 0.000 2.127 362 L HA -0.179 4.161 4.340 0.001 0.000 0.211 362 L C 2.522 179.421 176.870 0.047 0.000 1.089 362 L CA 1.309 56.199 54.840 0.083 0.000 0.757 362 L CB -0.540 41.594 42.059 0.125 0.000 0.899 362 L HN 0.390 nan 8.230 nan 0.000 0.434 363 E N -0.798 119.427 120.200 0.041 0.000 2.106 363 E HA -0.140 4.211 4.350 0.001 0.000 0.192 363 E C 2.293 178.901 176.600 0.013 0.000 0.984 363 E CA 1.239 57.653 56.400 0.023 0.000 0.806 363 E CB 0.067 29.782 29.700 0.025 0.000 0.750 363 E HN 0.399 nan 8.360 nan 0.000 0.458 364 S N 0.857 116.566 115.700 0.016 0.000 2.335 364 S HA -0.095 4.375 4.470 0.001 0.000 0.217 364 S C 2.208 176.812 174.600 0.007 0.000 1.032 364 S CA 0.830 59.036 58.200 0.009 0.000 0.985 364 S CB -0.233 62.972 63.200 0.008 0.000 0.896 364 S HN 0.364 nan 8.310 nan 0.000 0.445 365 A N 0.880 123.708 122.820 0.012 0.000 1.958 365 A HA -0.066 4.254 4.320 0.001 0.000 0.221 365 A C 0.591 178.177 177.584 0.003 0.000 1.178 365 A CA 1.324 53.368 52.037 0.011 0.000 0.642 365 A CB -0.477 18.538 19.000 0.024 0.000 0.816 365 A HN 0.374 nan 8.150 nan 0.000 0.453 366 L N -0.080 121.143 121.223 0.000 0.000 2.335 366 L HA 0.301 4.641 4.340 0.001 0.000 0.268 366 L C 0.929 177.788 176.870 -0.017 0.000 1.037 366 L CA 0.014 54.845 54.840 -0.015 0.000 0.895 366 L CB 1.180 43.223 42.059 -0.026 0.000 1.266 366 L HN 0.168 nan 8.230 nan 0.000 0.439 367 K N 0.814 121.204 120.400 -0.016 0.000 2.360 367 K HA -0.108 4.212 4.320 0.001 0.000 0.201 367 K C 0.243 176.831 176.600 -0.021 0.000 1.046 367 K CA 1.180 57.458 56.287 -0.015 0.000 0.945 367 K CB 0.121 32.614 32.500 -0.012 0.000 0.750 367 K HN 0.659 nan 8.250 nan 0.000 0.464 368 D N 0.250 120.632 120.400 -0.030 0.000 2.755 368 D HA 0.048 4.688 4.640 0.001 0.000 0.257 368 D C -0.265 176.002 176.300 -0.055 0.000 1.291 368 D CA -0.410 53.567 54.000 -0.038 0.000 0.836 368 D CB -0.168 40.609 40.800 -0.038 0.000 1.059 368 D HN -0.105 nan 8.370 nan 0.000 0.486 369 L N 1.134 122.326 121.223 -0.051 0.000 2.343 369 L HA 0.522 4.862 4.340 0.001 0.000 0.275 369 L C -0.748 176.092 176.870 -0.050 0.000 1.056 369 L CA -0.380 54.420 54.840 -0.067 0.000 0.804 369 L CB 1.328 43.355 42.059 -0.054 0.000 1.203 369 L HN 0.021 nan 8.230 nan 0.000 0.440 370 K N 4.788 125.151 120.400 -0.061 0.000 2.656 370 K HA 0.542 4.863 4.320 0.001 0.000 0.241 370 K C -1.128 175.455 176.600 -0.029 0.000 0.967 370 K CA -0.317 55.948 56.287 -0.038 0.000 0.946 370 K CB 0.641 33.119 32.500 -0.037 0.000 1.164 370 K HN 0.418 nan 8.250 nan 0.000 0.459 371 I N 3.319 123.885 120.570 -0.006 0.000 2.532 371 I HA 0.371 4.542 4.170 0.001 0.000 0.292 371 I C -0.013 176.122 176.117 0.029 0.000 1.014 371 I CA -0.842 60.465 61.300 0.013 0.000 1.340 371 I CB 1.181 39.199 38.000 0.029 0.000 1.422 371 I HN 0.458 nan 8.210 nan 0.000 0.528 372 V N 0.000 119.944 119.914 0.051 0.000 2.409 372 V HA 0.000 4.121 4.120 0.001 0.000 0.244 372 V CA 0.000 62.341 62.300 0.069 0.000 1.235 372 V CB 0.000 31.860 31.823 0.062 0.000 1.184 372 V HN 0.000 nan 8.190 nan 0.000 0.556