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 2x4n_1_D DATA FIRST_RESID 0 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.888 174.900 -0.020 0.000 0.946 0 G CA 0.000 45.105 45.100 0.008 0.000 0.502 1 S N -0.827 114.764 115.700 -0.181 0.000 2.681 1 S HA 0.885 5.353 4.470 -0.003 0.000 0.299 1 S C -0.646 173.654 174.600 -0.499 0.000 1.113 1 S CA -0.649 57.449 58.200 -0.170 0.000 1.013 1 S CB 1.854 65.007 63.200 -0.078 0.000 1.076 1 S HN 0.788 nan 8.310 nan 0.000 0.534 2 H N -0.277 118.772 119.070 -0.035 0.000 2.960 2 H HA 0.748 5.302 4.556 -0.003 0.000 0.338 2 H C -0.879 174.430 175.328 -0.032 0.000 1.261 2 H CA -0.669 55.345 56.048 -0.057 0.000 1.136 2 H CB 1.909 31.570 29.762 -0.168 0.000 1.875 2 H HN 0.912 nan 8.280 nan 0.000 0.550 3 S N 0.631 116.419 115.700 0.146 0.000 2.537 3 S HA 0.527 4.995 4.470 -0.003 0.000 0.270 3 S C -0.927 173.777 174.600 0.174 0.000 1.142 3 S CA -0.928 57.357 58.200 0.142 0.000 0.870 3 S CB 2.486 65.790 63.200 0.173 0.000 1.112 3 S HN 0.589 nan 8.310 nan 0.000 0.466 4 M N 2.620 122.325 119.600 0.175 0.000 2.383 4 M HA 0.635 5.113 4.480 -0.003 0.000 0.325 4 M C -1.300 175.128 176.300 0.214 0.000 1.092 4 M CA -0.351 55.084 55.300 0.224 0.000 0.961 4 M CB 1.534 34.292 32.600 0.263 0.000 1.672 4 M HN 0.903 nan 8.290 nan 0.000 0.438 5 R N 3.250 123.854 120.500 0.174 0.000 2.698 5 R HA 0.486 4.824 4.340 -0.003 0.000 0.275 5 R C -2.071 174.138 176.300 -0.151 0.000 1.001 5 R CA -0.819 55.331 56.100 0.084 0.000 0.896 5 R CB 2.017 32.388 30.300 0.118 0.000 1.218 5 R HN 0.605 nan 8.270 nan 0.000 0.462 6 Y N 0.972 121.117 120.300 -0.258 0.000 2.429 6 Y HA 0.499 5.048 4.550 -0.003 0.000 0.342 6 Y C -0.489 174.970 175.900 -0.735 0.000 1.004 6 Y CA -0.627 57.213 58.100 -0.433 0.000 1.075 6 Y CB 1.680 39.776 38.460 -0.606 0.000 1.214 6 Y HN 0.393 nan 8.280 nan 0.000 0.455 7 F N 3.024 122.708 119.950 -0.443 0.000 2.495 7 F HA 0.619 5.144 4.527 -0.003 0.000 0.327 7 F C -1.107 174.298 175.800 -0.657 0.000 1.103 7 F CA -0.929 56.871 58.000 -0.334 0.000 0.949 7 F CB 1.299 40.226 39.000 -0.121 0.000 1.142 7 F HN 0.210 nan 8.300 nan 0.000 0.457 8 F N 0.590 120.596 119.950 0.093 0.000 2.547 8 F HA 0.578 5.104 4.527 -0.003 0.000 0.316 8 F C -0.276 175.538 175.800 0.023 0.000 1.121 8 F CA -0.835 57.138 58.000 -0.046 0.000 0.911 8 F CB 2.493 41.502 39.000 0.014 0.000 1.179 8 F HN 0.207 nan 8.300 nan 0.000 0.443 9 T N 1.808 116.395 114.554 0.056 0.000 2.881 9 T HA 0.495 4.843 4.350 -0.003 0.000 0.291 9 T C -0.864 173.928 174.700 0.153 0.000 0.990 9 T CA -0.783 61.382 62.100 0.109 0.000 0.976 9 T CB 1.400 70.293 68.868 0.042 0.000 0.970 9 T HN 0.428 nan 8.240 nan 0.000 0.438 10 S N 2.313 118.189 115.700 0.292 0.000 2.552 10 S HA 0.645 5.113 4.470 -0.003 0.000 0.314 10 S C -0.451 174.283 174.600 0.223 0.000 1.099 10 S CA -0.686 57.721 58.200 0.345 0.000 1.070 10 S CB 1.312 64.828 63.200 0.527 0.000 0.998 10 S HN 0.514 nan 8.310 nan 0.000 0.474 11 V N 3.469 123.491 119.914 0.180 0.000 2.444 11 V HA 0.450 4.569 4.120 -0.003 0.000 0.294 11 V C 0.284 176.453 176.094 0.124 0.000 1.022 11 V CA -0.919 61.454 62.300 0.123 0.000 0.850 11 V CB 1.713 33.581 31.823 0.074 0.000 0.992 11 V HN 0.968 nan 8.190 nan 0.000 0.426 12 S N 5.228 121.004 115.700 0.126 0.000 2.564 12 S HA 0.470 4.938 4.470 -0.003 0.000 0.278 12 S C 0.032 174.678 174.600 0.076 0.000 1.333 12 S CA -0.558 57.711 58.200 0.116 0.000 1.048 12 S CB 0.603 63.890 63.200 0.145 0.000 0.900 12 S HN 0.707 nan 8.310 nan 0.000 0.505 13 R N 1.938 122.479 120.500 0.068 0.000 2.564 13 R HA 0.309 4.648 4.340 -0.003 0.000 0.282 13 R C -2.978 173.347 176.300 0.042 0.000 1.573 13 R CA -1.748 54.379 56.100 0.046 0.000 1.588 13 R CB 0.913 31.239 30.300 0.043 0.000 1.154 13 R HN 0.475 nan 8.270 nan 0.000 0.606 14 P HA -0.012 nan 4.420 nan 0.000 0.263 14 P C 0.901 178.217 177.300 0.027 0.000 1.195 14 P CA 0.955 64.078 63.100 0.039 0.000 0.762 14 P CB 0.890 32.615 31.700 0.042 0.000 0.799 15 G N 3.522 112.338 108.800 0.026 0.000 2.220 15 G HA2 -0.349 3.610 3.960 -0.003 0.000 0.269 15 G HA3 -0.349 3.610 3.960 -0.003 0.000 0.269 15 G C 0.872 175.783 174.900 0.018 0.000 0.977 15 G CA 0.004 45.116 45.100 0.020 0.000 0.634 15 G HN 0.560 nan 8.290 nan 0.000 0.539 16 R N 0.103 120.615 120.500 0.022 0.000 2.613 16 R HA 0.476 4.814 4.340 -0.003 0.000 0.361 16 R C 1.529 177.844 176.300 0.026 0.000 1.072 16 R CA 0.725 56.837 56.100 0.020 0.000 1.089 16 R CB 0.308 30.619 30.300 0.018 0.000 1.343 16 R HN 1.289 nan 8.270 nan 0.000 0.571 17 G N 0.984 109.801 108.800 0.028 0.000 2.520 17 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.248 17 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.248 17 G C -0.637 174.287 174.900 0.041 0.000 1.161 17 G CA -0.577 44.542 45.100 0.031 0.000 0.946 17 G HN 0.217 nan 8.290 nan 0.000 0.565 18 E N 2.204 122.431 120.200 0.046 0.000 2.349 18 E HA 0.446 4.794 4.350 -0.003 0.000 0.265 18 E C -2.192 174.456 176.600 0.080 0.000 1.064 18 E CA -1.504 54.931 56.400 0.060 0.000 0.886 18 E CB 0.494 30.230 29.700 0.060 0.000 1.036 18 E HN 0.229 nan 8.360 nan 0.000 0.413 19 P HA 0.048 nan 4.420 nan 0.000 0.267 19 P C -0.176 177.228 177.300 0.173 0.000 1.209 19 P CA -0.046 63.135 63.100 0.136 0.000 0.763 19 P CB 0.332 32.126 31.700 0.157 0.000 0.816 20 R N 3.890 124.485 120.500 0.159 0.000 2.489 20 R HA 0.336 4.674 4.340 -0.003 0.000 0.287 20 R C -1.253 175.213 176.300 0.276 0.000 1.053 20 R CA 0.260 56.462 56.100 0.171 0.000 1.036 20 R CB -0.642 29.720 30.300 0.102 0.000 0.966 20 R HN 0.392 nan 8.270 nan 0.000 0.432 21 F N 6.312 126.347 119.950 0.140 0.000 2.547 21 F HA 0.565 5.090 4.527 -0.003 0.000 0.316 21 F C -1.366 174.564 175.800 0.217 0.000 1.121 21 F CA -1.015 57.104 58.000 0.198 0.000 0.911 21 F CB 1.265 40.402 39.000 0.229 0.000 1.179 21 F HN 0.302 nan 8.300 nan 0.000 0.443 22 I N 5.592 125.864 120.570 -0.497 0.000 2.499 22 I HA 0.590 4.758 4.170 -0.003 0.000 0.288 22 I C -0.748 175.057 176.117 -0.519 0.000 1.048 22 I CA -0.773 60.323 61.300 -0.341 0.000 1.062 22 I CB 1.348 39.251 38.000 -0.162 0.000 1.238 22 I HN 0.773 nan 8.210 nan 0.000 0.426 23 A N 6.586 129.232 122.820 -0.291 0.000 2.343 23 A HA 0.836 5.154 4.320 -0.003 0.000 0.316 23 A C -0.598 176.853 177.584 -0.222 0.000 1.104 23 A CA -0.561 51.283 52.037 -0.322 0.000 0.768 23 A CB 1.809 20.767 19.000 -0.070 0.000 1.213 23 A HN 0.634 nan 8.150 nan 0.000 0.456 24 V N -0.004 119.750 119.914 -0.267 0.000 2.789 24 V HA 0.982 5.100 4.120 -0.003 0.000 0.311 24 V C 0.010 175.995 176.094 -0.182 0.000 1.073 24 V CA -0.070 62.100 62.300 -0.216 0.000 0.921 24 V CB 1.552 33.255 31.823 -0.201 0.000 1.009 24 V HN 1.432 nan 8.190 nan 0.000 0.426 25 G N 2.657 111.202 108.800 -0.425 0.000 2.470 25 G HA2 0.696 4.654 3.960 -0.003 0.000 0.320 25 G HA3 0.696 4.654 3.960 -0.003 0.000 0.320 25 G C -1.855 172.721 174.900 -0.541 0.000 1.245 25 G CA -0.636 44.056 45.100 -0.680 0.000 0.935 25 G HN 0.725 nan 8.290 nan 0.000 0.476 26 Y N 0.673 120.984 120.300 0.018 0.000 2.462 26 Y HA 0.511 5.059 4.550 -0.003 0.000 0.346 26 Y C -0.035 176.154 175.900 0.483 0.000 0.976 26 Y CA -0.811 57.493 58.100 0.340 0.000 1.044 26 Y CB 2.919 41.534 38.460 0.259 0.000 1.230 26 Y HN 0.354 nan 8.280 nan 0.000 0.455 27 V N 4.386 124.666 119.914 0.610 0.000 2.370 27 V HA 0.253 4.371 4.120 -0.003 0.000 0.283 27 V C -0.205 176.113 176.094 0.373 0.000 1.023 27 V CA -0.629 61.882 62.300 0.351 0.000 0.857 27 V CB 0.858 32.758 31.823 0.127 0.000 0.985 27 V HN 0.980 nan 8.190 nan 0.000 0.443 28 D N 3.480 124.060 120.400 0.300 0.000 3.608 28 D HA -0.234 4.404 4.640 -0.003 0.000 0.152 28 D C 0.475 176.940 176.300 0.275 0.000 0.971 28 D CA 1.805 55.953 54.000 0.246 0.000 1.072 28 D CB -0.314 40.645 40.800 0.264 0.000 0.507 28 D HN 0.725 nan 8.370 nan 0.000 0.520 29 D N 0.552 121.135 120.400 0.305 0.000 2.491 29 D HA 0.162 4.800 4.640 -0.003 0.000 0.228 29 D C -0.316 176.408 176.300 0.707 0.000 1.183 29 D CA 0.344 54.563 54.000 0.364 0.000 0.827 29 D CB 0.215 41.082 40.800 0.112 0.000 0.989 29 D HN 0.025 nan 8.370 nan 0.000 0.494 30 T N 1.031 115.997 114.554 0.687 0.000 2.772 30 T HA 0.158 4.506 4.350 -0.003 0.000 0.288 30 T C 0.008 175.004 174.700 0.494 0.000 0.994 30 T CA -0.518 61.927 62.100 0.575 0.000 0.951 30 T CB 2.351 71.511 68.868 0.486 0.000 0.933 30 T HN -0.026 nan 8.240 nan 0.000 0.447 31 Q N 2.551 122.463 119.800 0.186 0.000 2.327 31 Q HA 0.302 4.640 4.340 -0.003 0.000 0.254 31 Q C -0.180 175.816 176.000 -0.006 0.000 0.952 31 Q CA -0.107 55.505 55.803 -0.318 0.000 0.884 31 Q CB 0.386 28.746 28.738 -0.631 0.000 1.224 31 Q HN 0.823 nan 8.270 nan 0.000 0.422 32 F N 1.937 121.728 119.950 -0.264 0.000 2.876 32 F HA 0.298 4.823 4.527 -0.003 0.000 0.344 32 F C -0.550 175.127 175.800 -0.205 0.000 1.029 32 F CA -0.341 57.477 58.000 -0.303 0.000 1.154 32 F CB 0.248 38.975 39.000 -0.456 0.000 1.040 32 F HN 0.197 nan 8.300 nan 0.000 0.576 33 V N 0.474 119.988 119.914 -0.668 0.000 3.181 33 V HA 0.952 5.070 4.120 -0.003 0.000 0.308 33 V C -1.084 174.861 176.094 -0.247 0.000 1.214 33 V CA -1.112 60.990 62.300 -0.331 0.000 1.053 33 V CB 1.954 33.618 31.823 -0.264 0.000 1.069 33 V HN 0.607 nan 8.190 nan 0.000 0.441 34 R N 0.816 121.268 120.500 -0.080 0.000 2.690 34 R HA 0.819 5.157 4.340 -0.003 0.000 0.269 34 R C -2.041 174.320 176.300 0.101 0.000 1.037 34 R CA -0.550 55.520 56.100 -0.049 0.000 0.877 34 R CB 1.316 31.550 30.300 -0.110 0.000 1.255 34 R HN 1.060 nan 8.270 nan 0.000 0.467 35 F N 1.071 120.991 119.950 -0.051 0.000 2.581 35 F HA 0.548 5.073 4.527 -0.003 0.000 0.311 35 F C -1.618 174.188 175.800 0.010 0.000 1.113 35 F CA -0.615 57.399 58.000 0.023 0.000 0.935 35 F CB 2.502 41.577 39.000 0.125 0.000 1.232 35 F HN 0.727 nan 8.300 nan 0.000 0.445 36 D N 2.762 122.771 120.400 -0.652 0.000 2.402 36 D HA 0.171 4.809 4.640 -0.003 0.000 0.252 36 D C 0.695 176.676 176.300 -0.532 0.000 1.294 36 D CA 0.152 53.925 54.000 -0.378 0.000 0.948 36 D CB 1.791 42.449 40.800 -0.236 0.000 1.202 36 D HN 0.541 nan 8.370 nan 0.000 0.561 37 S N 2.539 118.132 115.700 -0.178 0.000 2.428 37 S HA -0.252 4.216 4.470 -0.003 0.000 0.240 37 S C 1.079 175.644 174.600 -0.058 0.000 1.036 37 S CA 1.235 59.444 58.200 0.016 0.000 1.009 37 S CB 0.001 63.376 63.200 0.292 0.000 0.803 37 S HN 0.397 nan 8.310 nan 0.000 0.486 38 D N 1.937 122.292 120.400 -0.076 0.000 2.333 38 D HA 0.438 5.076 4.640 -0.003 0.000 0.208 38 D C 1.102 177.345 176.300 -0.096 0.000 0.984 38 D CA 0.771 54.737 54.000 -0.058 0.000 0.873 38 D CB -0.227 40.553 40.800 -0.033 0.000 0.935 38 D HN 0.643 nan 8.370 nan 0.000 0.521 39 A N 0.349 123.069 122.820 -0.166 0.000 2.346 39 A HA 0.494 4.812 4.320 -0.003 0.000 0.255 39 A C 1.524 179.030 177.584 -0.130 0.000 1.113 39 A CA 0.453 52.395 52.037 -0.159 0.000 0.798 39 A CB 0.276 19.146 19.000 -0.216 0.000 1.073 39 A HN 0.144 nan 8.150 nan 0.000 0.502 40 A N -0.431 122.327 122.820 -0.103 0.000 1.975 40 A HA 0.087 4.406 4.320 -0.003 0.000 0.215 40 A C 2.361 179.908 177.584 -0.062 0.000 1.170 40 A CA 1.822 53.816 52.037 -0.070 0.000 0.656 40 A CB -0.932 18.033 19.000 -0.059 0.000 0.821 40 A HN 1.546 nan 8.150 nan 0.000 0.449 41 S N -1.702 113.951 115.700 -0.079 0.000 2.395 41 S HA -0.104 4.364 4.470 -0.003 0.000 0.225 41 S C 0.782 175.381 174.600 -0.001 0.000 1.027 41 S CA 1.069 59.241 58.200 -0.047 0.000 0.965 41 S CB -0.210 62.953 63.200 -0.062 0.000 0.812 41 S HN 0.481 nan 8.310 nan 0.000 0.482 42 Q N 0.464 120.249 119.800 -0.024 0.000 2.478 42 Q HA -0.120 4.218 4.340 -0.003 0.000 0.286 42 Q C -0.567 175.651 176.000 0.363 0.000 1.299 42 Q CA 0.972 56.857 55.803 0.138 0.000 0.826 42 Q CB -1.818 27.004 28.738 0.140 0.000 1.199 42 Q HN 0.774 nan 8.270 nan 0.000 0.451 43 R N -0.810 119.888 120.500 0.330 0.000 2.774 43 R HA 0.577 4.915 4.340 -0.003 0.000 0.272 43 R C -0.164 176.412 176.300 0.461 0.000 1.000 43 R CA -1.266 55.047 56.100 0.354 0.000 0.906 43 R CB 0.880 31.273 30.300 0.155 0.000 1.227 43 R HN 0.098 nan 8.270 nan 0.000 0.468 44 M N 1.903 121.745 119.600 0.402 0.000 2.252 44 M HA 0.067 4.545 4.480 -0.003 0.000 0.348 44 M C -0.701 175.769 176.300 0.284 0.000 1.334 44 M CA 1.208 56.736 55.300 0.381 0.000 1.071 44 M CB 0.329 33.140 32.600 0.352 0.000 1.763 44 M HN 0.379 nan 8.290 nan 0.000 0.452 45 E N 6.188 126.480 120.200 0.153 0.000 2.244 45 E HA 0.557 4.905 4.350 -0.003 0.000 0.266 45 E C -2.532 174.046 176.600 -0.037 0.000 0.914 45 E CA -2.133 54.194 56.400 -0.121 0.000 0.794 45 E CB 1.254 30.872 29.700 -0.136 0.000 1.210 45 E HN 0.451 nan 8.360 nan 0.000 0.414 46 P HA 0.209 nan 4.420 nan 0.000 0.277 46 P C -0.312 176.935 177.300 -0.088 0.000 1.240 46 P CA -0.384 62.727 63.100 0.018 0.000 0.798 46 P CB 0.985 32.633 31.700 -0.087 0.000 0.979 47 R N 0.179 120.618 120.500 -0.102 0.000 2.519 47 R HA 0.493 4.832 4.340 -0.003 0.000 0.375 47 R C -0.139 176.070 176.300 -0.152 0.000 0.926 47 R CA -0.250 55.770 56.100 -0.132 0.000 1.166 47 R CB 0.635 30.844 30.300 -0.150 0.000 1.626 47 R HN 0.539 nan 8.270 nan 0.000 0.529 48 A N 1.175 123.841 122.820 -0.255 0.000 2.449 48 A HA 0.644 4.962 4.320 -0.003 0.000 0.302 48 A C -2.225 175.088 177.584 -0.452 0.000 1.048 48 A CA -1.366 50.423 52.037 -0.414 0.000 0.708 48 A CB 2.029 20.519 19.000 -0.850 0.000 1.274 48 A HN -0.206 nan 8.150 nan 0.000 0.410 49 P HA -0.160 nan 4.420 nan 0.000 0.215 49 P C 1.223 178.484 177.300 -0.065 0.000 1.157 49 P CA 1.756 64.808 63.100 -0.080 0.000 0.874 49 P CB -0.068 31.672 31.700 0.065 0.000 0.790 50 W N -1.705 119.615 121.300 0.033 0.000 3.077 50 W HA 0.209 4.866 4.660 -0.004 0.000 0.245 50 W C 0.911 177.449 176.519 0.033 0.000 1.316 50 W CA -0.036 57.325 57.345 0.026 0.000 1.537 50 W CB -1.097 28.364 29.460 0.002 0.000 1.131 50 W HN -0.027 nan 8.180 nan 0.000 0.695 51 I N 0.558 120.931 120.570 -0.327 0.000 4.288 51 I HA 0.060 4.228 4.170 -0.003 0.000 0.331 51 I C 2.141 178.342 176.117 0.139 0.000 1.322 51 I CA 0.402 61.578 61.300 -0.206 0.000 1.149 51 I CB 0.081 37.806 38.000 -0.458 0.000 1.112 51 I HN -0.228 nan 8.210 nan 0.000 0.403 52 E N 0.445 120.706 120.200 0.102 0.000 2.097 52 E HA -0.200 4.148 4.350 -0.003 0.000 0.196 52 E C 0.508 177.267 176.600 0.265 0.000 1.000 52 E CA 0.930 57.430 56.400 0.166 0.000 0.804 52 E CB 0.067 29.784 29.700 0.028 0.000 0.740 52 E HN 0.383 nan 8.360 nan 0.000 0.454 53 Q N 0.322 120.242 119.800 0.200 0.000 2.640 53 Q HA 0.069 4.408 4.340 -0.003 0.000 0.389 53 Q C 0.224 176.332 176.000 0.181 0.000 1.012 53 Q CA 0.124 56.043 55.803 0.194 0.000 1.060 53 Q CB 1.295 30.107 28.738 0.123 0.000 1.332 53 Q HN 0.136 nan 8.270 nan 0.000 0.418 54 E N 0.988 121.314 120.200 0.210 0.000 2.170 54 E HA 0.140 4.488 4.350 -0.003 0.000 0.191 54 E C 0.459 177.121 176.600 0.104 0.000 0.981 54 E CA 1.006 57.395 56.400 -0.019 0.000 0.830 54 E CB 0.331 29.668 29.700 -0.605 0.000 0.775 54 E HN 0.561 nan 8.360 nan 0.000 0.470 55 G N -1.064 107.909 108.800 0.288 0.000 2.515 55 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.686 55 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.686 55 G C -2.193 172.952 174.900 0.409 0.000 1.274 55 G CA -0.476 44.806 45.100 0.304 0.000 0.874 55 G HN -0.093 nan 8.290 nan 0.000 0.631 56 P HA -0.094 nan 4.420 nan 0.000 0.211 56 P C 1.720 179.160 177.300 0.233 0.000 1.179 56 P CA 1.651 64.927 63.100 0.294 0.000 0.910 56 P CB -0.009 31.802 31.700 0.185 0.000 0.785 57 E N -0.821 119.482 120.200 0.171 0.000 2.233 57 E HA -0.268 4.081 4.350 -0.003 0.000 0.210 57 E C 1.993 178.653 176.600 0.098 0.000 1.046 57 E CA 1.751 58.226 56.400 0.124 0.000 0.844 57 E CB -0.772 29.005 29.700 0.128 0.000 0.741 57 E HN 0.270 nan 8.360 nan 0.000 0.465 58 Y N -1.002 119.291 120.300 -0.012 0.000 2.153 58 Y HA -0.155 4.393 4.550 -0.003 0.000 0.289 58 Y C 2.215 177.997 175.900 -0.197 0.000 1.119 58 Y CA 2.145 60.141 58.100 -0.174 0.000 1.116 58 Y CB -0.864 37.412 38.460 -0.306 0.000 1.004 58 Y HN 0.020 nan 8.280 nan 0.000 0.501 59 W N 0.920 122.350 121.300 0.216 0.000 2.363 59 W HA -0.165 4.493 4.660 -0.003 0.000 0.296 59 W C 2.002 178.517 176.519 -0.006 0.000 1.212 59 W CA 1.065 58.473 57.345 0.106 0.000 1.260 59 W CB -0.287 29.267 29.460 0.156 0.000 1.131 59 W HN 0.110 nan 8.180 nan 0.000 0.530 60 D N -0.640 119.879 120.400 0.198 0.000 2.117 60 D HA -0.098 4.540 4.640 -0.003 0.000 0.198 60 D C 2.406 178.708 176.300 0.002 0.000 0.982 60 D CA 1.764 55.824 54.000 0.100 0.000 0.828 60 D CB -1.058 39.795 40.800 0.088 0.000 0.967 60 D HN 0.174 nan 8.370 nan 0.000 0.464 61 G N 1.044 109.801 108.800 -0.071 0.000 2.433 61 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.216 61 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.216 61 G C 1.503 176.280 174.900 -0.205 0.000 1.186 61 G CA 0.490 45.502 45.100 -0.147 0.000 0.779 61 G HN 0.134 nan 8.290 nan 0.000 0.543 62 E N 0.490 120.500 120.200 -0.316 0.000 2.118 62 E HA -0.100 4.248 4.350 -0.003 0.000 0.195 62 E C 2.731 179.251 176.600 -0.133 0.000 0.992 62 E CA 1.340 57.565 56.400 -0.292 0.000 0.804 62 E CB -0.804 28.657 29.700 -0.399 0.000 0.741 62 E HN 0.335 nan 8.360 nan 0.000 0.458 63 T N 1.084 115.615 114.554 -0.038 0.000 2.674 63 T HA -0.178 4.170 4.350 -0.003 0.000 0.265 63 T C 1.963 176.606 174.700 -0.095 0.000 1.039 63 T CA 1.587 63.678 62.100 -0.016 0.000 1.150 63 T CB -0.170 68.746 68.868 0.079 0.000 0.864 63 T HN 0.163 nan 8.240 nan 0.000 0.427 64 R N 1.090 121.546 120.500 -0.073 0.000 2.115 64 R HA -0.172 4.166 4.340 -0.003 0.000 0.239 64 R C 2.362 178.596 176.300 -0.111 0.000 1.133 64 R CA 1.912 57.962 56.100 -0.083 0.000 0.935 64 R CB -0.119 30.140 30.300 -0.069 0.000 0.853 64 R HN 0.317 nan 8.270 nan 0.000 0.433 65 K N -0.492 119.841 120.400 -0.113 0.000 2.026 65 K HA -0.103 4.215 4.320 -0.003 0.000 0.208 65 K C 2.012 178.596 176.600 -0.026 0.000 1.048 65 K CA 1.404 57.646 56.287 -0.075 0.000 0.929 65 K CB -0.294 32.155 32.500 -0.086 0.000 0.713 65 K HN 0.101 nan 8.250 nan 0.000 0.439 66 V N 1.727 121.553 119.914 -0.148 0.000 2.626 66 V HA -0.232 3.886 4.120 -0.003 0.000 0.252 66 V C 1.731 177.608 176.094 -0.362 0.000 1.067 66 V CA 1.720 63.889 62.300 -0.220 0.000 1.081 66 V CB -0.216 31.449 31.823 -0.263 0.000 0.686 66 V HN 0.241 nan 8.190 nan 0.000 0.468 67 K N -0.220 119.954 120.400 -0.378 0.000 2.148 67 K HA -0.015 4.303 4.320 -0.003 0.000 0.204 67 K C 2.227 178.654 176.600 -0.288 0.000 1.050 67 K CA 1.273 57.335 56.287 -0.374 0.000 0.942 67 K CB -0.334 32.026 32.500 -0.233 0.000 0.724 67 K HN 0.567 nan 8.250 nan 0.000 0.446 68 A N 0.724 123.424 122.820 -0.201 0.000 1.855 68 A HA -0.194 4.125 4.320 -0.003 0.000 0.215 68 A C 1.648 179.080 177.584 -0.252 0.000 1.191 68 A CA 1.569 53.491 52.037 -0.192 0.000 0.613 68 A CB -0.857 18.044 19.000 -0.165 0.000 0.829 68 A HN 0.281 nan 8.150 nan 0.000 0.442 69 H N -0.507 118.349 119.070 -0.356 0.000 2.362 69 H HA -0.146 4.409 4.556 -0.003 0.000 0.294 69 H C 2.588 177.524 175.328 -0.653 0.000 1.113 69 H CA 1.933 57.712 56.048 -0.448 0.000 1.253 69 H CB -0.133 29.356 29.762 -0.455 0.000 1.363 69 H HN 0.512 nan 8.280 nan 0.000 0.494 70 S N -0.538 114.667 115.700 -0.825 0.000 2.382 70 S HA -0.181 4.288 4.470 -0.003 0.000 0.228 70 S C 1.970 176.275 174.600 -0.492 0.000 1.027 70 S CA 1.152 58.603 58.200 -1.248 0.000 0.991 70 S CB 0.028 62.622 63.200 -1.009 0.000 0.823 70 S HN 0.385 nan 8.310 nan 0.000 0.469 71 Q N 0.427 120.048 119.800 -0.298 0.000 2.083 71 Q HA -0.009 4.329 4.340 -0.003 0.000 0.198 71 Q C 2.384 178.348 176.000 -0.060 0.000 0.969 71 Q CA 1.558 57.277 55.803 -0.141 0.000 0.838 71 Q CB -1.434 27.231 28.738 -0.121 0.000 0.900 71 Q HN 0.523 nan 8.270 nan 0.000 0.436 72 T N 0.956 115.475 114.554 -0.058 0.000 2.635 72 T HA -0.174 4.174 4.350 -0.003 0.000 0.267 72 T C 1.677 176.492 174.700 0.191 0.000 1.040 72 T CA 1.497 63.629 62.100 0.054 0.000 1.156 72 T CB -0.370 68.530 68.868 0.054 0.000 0.863 72 T HN 0.465 nan 8.240 nan 0.000 0.430 73 H N -0.025 119.067 119.070 0.038 0.000 2.457 73 H HA 0.066 4.620 4.556 -0.003 0.000 0.294 73 H C 2.713 178.110 175.328 0.115 0.000 1.064 73 H CA 0.843 56.980 56.048 0.148 0.000 1.330 73 H CB 0.144 30.064 29.762 0.263 0.000 1.395 73 H HN 0.191 nan 8.280 nan 0.000 0.541 74 R N 0.925 121.525 120.500 0.166 0.000 2.073 74 R HA -0.090 4.248 4.340 -0.003 0.000 0.229 74 R C 2.136 178.474 176.300 0.063 0.000 1.120 74 R CA 0.990 57.151 56.100 0.102 0.000 0.967 74 R CB -0.043 30.284 30.300 0.044 0.000 0.862 74 R HN 0.037 nan 8.270 nan 0.000 0.436 75 V N 1.614 121.552 119.914 0.040 0.000 2.358 75 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 75 V C 1.696 177.782 176.094 -0.013 0.000 1.047 75 V CA 1.956 64.259 62.300 0.006 0.000 1.035 75 V CB -0.490 31.331 31.823 -0.003 0.000 0.658 75 V HN 0.354 nan 8.190 nan 0.000 0.452 76 D N 0.273 120.684 120.400 0.020 0.000 2.133 76 D HA -0.167 4.471 4.640 -0.003 0.000 0.195 76 D C 2.173 178.433 176.300 -0.067 0.000 0.997 76 D CA 1.249 55.236 54.000 -0.022 0.000 0.840 76 D CB -0.272 40.563 40.800 0.058 0.000 0.947 76 D HN 0.336 nan 8.370 nan 0.000 0.452 77 L N 0.518 121.752 121.223 0.019 0.000 2.043 77 L HA -0.165 4.173 4.340 -0.003 0.000 0.212 77 L C 2.581 179.433 176.870 -0.030 0.000 1.075 77 L CA 1.589 56.456 54.840 0.045 0.000 0.752 77 L CB -0.721 41.410 42.059 0.120 0.000 0.891 77 L HN 0.112 nan 8.230 nan 0.000 0.432 78 G N -1.192 107.579 108.800 -0.048 0.000 2.402 78 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.216 78 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.216 78 G C 1.551 176.339 174.900 -0.187 0.000 1.162 78 G CA 1.163 46.213 45.100 -0.082 0.000 0.777 78 G HN 0.295 nan 8.290 nan 0.000 0.539 79 T N 1.511 115.907 114.554 -0.264 0.000 2.708 79 T HA -0.058 4.290 4.350 -0.003 0.000 0.266 79 T C 2.429 176.684 174.700 -0.741 0.000 1.037 79 T CA 1.046 62.846 62.100 -0.499 0.000 1.146 79 T CB -0.238 68.345 68.868 -0.476 0.000 0.865 79 T HN 0.145 nan 8.240 nan 0.000 0.435 80 L N 0.460 121.350 121.223 -0.555 0.000 2.141 80 L HA 0.010 4.349 4.340 -0.003 0.000 0.209 80 L C 2.883 179.579 176.870 -0.289 0.000 1.094 80 L CA 0.992 55.516 54.840 -0.527 0.000 0.763 80 L CB -0.502 41.037 42.059 -0.868 0.000 0.908 80 L HN 0.130 nan 8.230 nan 0.000 0.437 81 R N 0.502 120.867 120.500 -0.226 0.000 2.105 81 R HA -0.163 4.175 4.340 -0.003 0.000 0.239 81 R C 2.138 178.401 176.300 -0.062 0.000 1.135 81 R CA 1.622 57.660 56.100 -0.102 0.000 0.967 81 R CB -0.400 29.861 30.300 -0.066 0.000 0.861 81 R HN 0.424 nan 8.270 nan 0.000 0.442 82 G N -0.461 108.248 108.800 -0.152 0.000 2.394 82 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.214 82 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.214 82 G C 0.976 175.853 174.900 -0.039 0.000 1.176 82 G CA 0.299 45.328 45.100 -0.118 0.000 0.786 82 G HN 0.281 nan 8.290 nan 0.000 0.533 83 Y N -0.068 120.140 120.300 -0.153 0.000 2.256 83 Y HA -0.070 4.478 4.550 -0.003 0.000 0.288 83 Y C 2.020 177.694 175.900 -0.377 0.000 1.155 83 Y CA 0.278 58.201 58.100 -0.295 0.000 1.203 83 Y CB -0.611 37.593 38.460 -0.426 0.000 0.980 83 Y HN 0.363 nan 8.280 nan 0.000 0.530 84 Y N -1.247 119.098 120.300 0.076 0.000 2.467 84 Y HA 0.157 4.705 4.550 -0.003 0.000 0.250 84 Y C 0.812 176.735 175.900 0.038 0.000 1.155 84 Y CA -0.262 57.873 58.100 0.059 0.000 1.249 84 Y CB -0.089 38.416 38.460 0.075 0.000 1.146 84 Y HN -0.013 nan 8.280 nan 0.000 0.524 85 N N 1.729 120.504 118.700 0.125 0.000 2.727 85 N HA -0.220 4.518 4.740 -0.003 0.000 0.251 85 N C -0.846 174.719 175.510 0.091 0.000 1.040 85 N CA 0.501 53.599 53.050 0.080 0.000 0.712 85 N CB -0.762 37.764 38.487 0.065 0.000 0.912 85 N HN 0.482 nan 8.380 nan 0.000 0.545 86 Q N -0.553 119.299 119.800 0.086 0.000 2.180 86 Q HA 0.580 4.918 4.340 -0.003 0.000 0.241 86 Q C 0.522 176.576 176.000 0.090 0.000 0.970 86 Q CA -0.487 55.373 55.803 0.096 0.000 0.919 86 Q CB 0.972 29.756 28.738 0.077 0.000 1.222 86 Q HN 0.489 nan 8.270 nan 0.000 0.482 87 S N -0.300 115.470 115.700 0.116 0.000 2.634 87 S HA 0.126 4.594 4.470 -0.003 0.000 0.261 87 S C 0.041 174.707 174.600 0.110 0.000 1.271 87 S CA -0.566 57.691 58.200 0.095 0.000 0.985 87 S CB 0.569 63.819 63.200 0.083 0.000 0.968 87 S HN 0.595 nan 8.310 nan 0.000 0.568 88 E N -0.264 119.984 120.200 0.080 0.000 2.496 88 E HA 0.436 4.784 4.350 -0.003 0.000 0.202 88 E C 0.717 177.358 176.600 0.068 0.000 1.021 88 E CA 0.047 56.494 56.400 0.078 0.000 1.015 88 E CB 0.401 30.132 29.700 0.052 0.000 1.102 88 E HN 0.702 nan 8.360 nan 0.000 0.452 89 A N 0.091 122.952 122.820 0.068 0.000 2.390 89 A HA 0.388 4.706 4.320 -0.003 0.000 0.225 89 A C 1.155 178.754 177.584 0.026 0.000 1.232 89 A CA 0.137 52.199 52.037 0.042 0.000 0.964 89 A CB 0.634 19.652 19.000 0.031 0.000 1.064 89 A HN 0.223 nan 8.150 nan 0.000 0.525 90 G N 0.043 108.866 108.800 0.038 0.000 2.348 90 G HA2 0.439 4.397 3.960 -0.003 0.000 0.312 90 G HA3 0.439 4.397 3.960 -0.003 0.000 0.312 90 G C -0.160 174.654 174.900 -0.143 0.000 1.126 90 G CA 0.038 45.102 45.100 -0.060 0.000 0.865 90 G HN 0.151 nan 8.290 nan 0.000 0.474 91 S N 0.933 116.505 115.700 -0.213 0.000 2.549 91 S HA 0.393 4.862 4.470 -0.003 0.000 0.279 91 S C -0.289 174.053 174.600 -0.430 0.000 1.321 91 S CA -0.273 57.817 58.200 -0.184 0.000 1.054 91 S CB 0.121 63.255 63.200 -0.110 0.000 0.899 91 S HN 0.628 nan 8.310 nan 0.000 0.497 92 H N 0.790 119.855 119.070 -0.009 0.000 2.865 92 H HA 0.516 5.070 4.556 -0.003 0.000 0.372 92 H C -0.545 174.753 175.328 -0.051 0.000 1.173 92 H CA -0.638 55.364 56.048 -0.076 0.000 1.147 92 H CB 1.988 31.735 29.762 -0.026 0.000 1.805 92 H HN 0.501 nan 8.280 nan 0.000 0.553 93 T N 1.571 116.109 114.554 -0.027 0.000 2.841 93 T HA 0.497 4.846 4.350 -0.003 0.000 0.283 93 T C -0.823 173.908 174.700 0.051 0.000 1.000 93 T CA -0.698 61.407 62.100 0.007 0.000 0.977 93 T CB 1.440 70.285 68.868 -0.039 0.000 0.979 93 T HN 0.179 nan 8.240 nan 0.000 0.446 94 V N 3.123 123.115 119.914 0.131 0.000 2.540 94 V HA 0.478 4.596 4.120 -0.003 0.000 0.302 94 V C -0.579 175.534 176.094 0.032 0.000 1.035 94 V CA -0.661 61.700 62.300 0.101 0.000 0.873 94 V CB 1.942 33.819 31.823 0.090 0.000 0.992 94 V HN 0.833 nan 8.190 nan 0.000 0.428 95 Q N 3.541 123.294 119.800 -0.078 0.000 2.377 95 Q HA 0.720 5.058 4.340 -0.003 0.000 0.271 95 Q C -0.866 175.040 176.000 -0.157 0.000 1.077 95 Q CA -0.790 55.007 55.803 -0.010 0.000 0.820 95 Q CB 3.191 31.958 28.738 0.049 0.000 1.347 95 Q HN 0.598 nan 8.270 nan 0.000 0.444 96 R N 2.309 122.862 120.500 0.088 0.000 2.584 96 R HA 0.561 4.899 4.340 -0.003 0.000 0.276 96 R C -1.650 174.765 176.300 0.192 0.000 1.046 96 R CA -0.474 55.700 56.100 0.123 0.000 0.906 96 R CB 1.679 32.191 30.300 0.354 0.000 1.215 96 R HN 0.713 nan 8.270 nan 0.000 0.449 97 M N 3.454 123.102 119.600 0.080 0.000 2.470 97 M HA 0.447 4.925 4.480 -0.003 0.000 0.285 97 M C -2.113 174.249 176.300 0.103 0.000 1.213 97 M CA -0.550 54.692 55.300 -0.097 0.000 0.901 97 M CB 2.171 34.529 32.600 -0.404 0.000 1.718 97 M HN 0.647 nan 8.290 nan 0.000 0.469 98 Y N -0.181 120.225 120.300 0.176 0.000 2.670 98 Y HA 0.965 5.514 4.550 -0.003 0.000 0.334 98 Y C -0.555 175.529 175.900 0.307 0.000 1.185 98 Y CA -0.349 57.944 58.100 0.323 0.000 1.053 98 Y CB 0.945 39.668 38.460 0.438 0.000 1.298 98 Y HN 1.224 nan 8.280 nan 0.000 0.459 99 G N -0.796 108.232 108.800 0.379 0.000 2.324 99 G HA2 0.482 4.440 3.960 -0.003 0.000 0.293 99 G HA3 0.482 4.440 3.960 -0.003 0.000 0.293 99 G C -1.597 173.043 174.900 -0.433 0.000 1.297 99 G CA -0.418 44.765 45.100 0.138 0.000 0.853 99 G HN 1.605 nan 8.290 nan 0.000 0.535 100 c N -1.040 117.421 118.600 -0.232 0.000 2.971 100 c HA 0.944 5.512 4.570 -0.003 0.000 0.310 100 c C -1.314 172.713 174.090 -0.106 0.000 1.285 100 c CA -1.224 54.969 56.329 -0.226 0.000 1.593 100 c CB 1.880 44.410 42.510 0.033 0.000 2.076 100 c HN 0.735 nan 8.230 nan 0.000 0.472 101 D N 0.929 121.245 120.400 -0.138 0.000 2.498 101 D HA 0.650 5.288 4.640 -0.003 0.000 0.247 101 D C -0.311 175.892 176.300 -0.161 0.000 1.070 101 D CA -0.030 53.928 54.000 -0.071 0.000 0.842 101 D CB 2.207 43.001 40.800 -0.011 0.000 1.361 101 D HN 0.810 nan 8.370 nan 0.000 0.484 102 V N -1.164 118.712 119.914 -0.065 0.000 2.919 102 V HA 0.985 5.104 4.120 -0.003 0.000 0.316 102 V C 0.586 176.690 176.094 0.017 0.000 1.077 102 V CA -0.756 61.524 62.300 -0.034 0.000 0.977 102 V CB 1.623 33.444 31.823 -0.004 0.000 1.039 102 V HN 0.508 nan 8.190 nan 0.000 0.441 103 G N 0.356 109.192 108.800 0.061 0.000 2.671 103 G HA2 0.441 4.399 3.960 -0.003 0.000 0.275 103 G HA3 0.441 4.399 3.960 -0.003 0.000 0.275 103 G C 0.733 175.749 174.900 0.195 0.000 1.368 103 G CA 0.096 45.243 45.100 0.079 0.000 1.044 103 G HN 0.848 nan 8.290 nan 0.000 0.543 104 S N 0.411 116.198 115.700 0.146 0.000 2.402 104 S HA -0.167 4.302 4.470 -0.003 0.000 0.233 104 S C 1.812 176.539 174.600 0.212 0.000 1.030 104 S CA 1.876 60.184 58.200 0.180 0.000 1.003 104 S CB -0.207 63.042 63.200 0.081 0.000 0.813 104 S HN 0.781 nan 8.310 nan 0.000 0.477 105 D N -1.464 119.040 120.400 0.173 0.000 2.340 105 D HA -0.085 4.553 4.640 -0.003 0.000 0.220 105 D C -0.177 176.285 176.300 0.270 0.000 1.039 105 D CA -0.082 53.992 54.000 0.124 0.000 0.866 105 D CB -0.498 40.347 40.800 0.076 0.000 0.913 105 D HN 0.394 nan 8.370 nan 0.000 0.523 106 W N 0.208 121.533 121.300 0.040 0.000 3.834 106 W HA -0.228 4.430 4.660 -0.003 0.000 0.320 106 W C -0.023 176.516 176.519 0.033 0.000 1.201 106 W CA -0.396 56.971 57.345 0.037 0.000 0.701 106 W CB -2.474 26.990 29.460 0.006 0.000 2.264 106 W HN 0.020 nan 8.180 nan 0.000 1.413 107 R N 0.019 120.654 120.500 0.224 0.000 2.573 107 R HA 0.584 4.922 4.340 -0.003 0.000 0.272 107 R C 0.194 176.585 176.300 0.151 0.000 1.009 107 R CA -0.904 55.297 56.100 0.169 0.000 1.059 107 R CB 0.171 30.551 30.300 0.134 0.000 1.112 107 R HN -0.120 nan 8.270 nan 0.000 0.517 108 F N 2.213 122.184 119.950 0.034 0.000 2.602 108 F HA -0.004 4.522 4.527 -0.003 0.000 0.367 108 F C 0.371 176.186 175.800 0.025 0.000 1.126 108 F CA 0.510 58.519 58.000 0.013 0.000 1.321 108 F CB 0.446 39.443 39.000 -0.005 0.000 1.094 108 F HN 0.390 nan 8.300 nan 0.000 0.594 109 L N 4.385 125.028 121.223 -0.967 0.000 2.691 109 L HA 0.401 4.740 4.340 -0.003 0.000 0.185 109 L C -0.351 176.047 176.870 -0.787 0.000 1.081 109 L CA 0.611 55.094 54.840 -0.595 0.000 0.865 109 L CB -0.059 41.819 42.059 -0.301 0.000 1.370 109 L HN 0.747 nan 8.230 nan 0.000 0.488 110 R N -1.293 118.636 120.500 -0.951 0.000 2.680 110 R HA 0.690 5.028 4.340 -0.003 0.000 0.269 110 R C -0.825 175.271 176.300 -0.339 0.000 1.026 110 R CA -0.535 55.262 56.100 -0.506 0.000 0.889 110 R CB 0.979 31.232 30.300 -0.079 0.000 1.241 110 R HN 0.074 nan 8.270 nan 0.000 0.463 111 G N 0.757 109.616 108.800 0.098 0.000 2.600 111 G HA2 0.761 4.719 3.960 -0.003 0.000 0.303 111 G HA3 0.761 4.719 3.960 -0.003 0.000 0.303 111 G C -1.641 173.285 174.900 0.043 0.000 1.253 111 G CA -0.925 44.177 45.100 0.003 0.000 0.974 111 G HN 0.610 nan 8.290 nan 0.000 0.483 112 Y N -1.864 118.580 120.300 0.240 0.000 2.624 112 Y HA 0.736 5.284 4.550 -0.003 0.000 0.334 112 Y C -0.980 175.142 175.900 0.371 0.000 1.155 112 Y CA -1.492 56.748 58.100 0.235 0.000 1.046 112 Y CB 1.851 40.411 38.460 0.167 0.000 1.316 112 Y HN 0.705 nan 8.280 nan 0.000 0.457 113 H N 1.953 121.282 119.070 0.431 0.000 3.221 113 H HA 0.317 4.871 4.556 -0.003 0.000 0.324 113 H C -1.776 173.842 175.328 0.483 0.000 1.212 113 H CA -0.297 56.028 56.048 0.462 0.000 1.624 113 H CB 1.177 31.150 29.762 0.351 0.000 1.899 113 H HN 0.986 nan 8.280 nan 0.000 0.538 114 Q N 2.928 122.895 119.800 0.279 0.000 2.306 114 Q HA 0.378 4.716 4.340 -0.003 0.000 0.269 114 Q C -1.302 174.905 176.000 0.344 0.000 1.053 114 Q CA -1.077 54.929 55.803 0.338 0.000 0.879 114 Q CB 3.291 32.177 28.738 0.245 0.000 1.344 114 Q HN 0.539 nan 8.270 nan 0.000 0.464 115 Y N -0.820 119.660 120.300 0.300 0.000 2.513 115 Y HA 0.574 5.122 4.550 -0.003 0.000 0.340 115 Y C -1.642 174.449 175.900 0.318 0.000 1.055 115 Y CA -0.561 57.730 58.100 0.320 0.000 1.020 115 Y CB 2.018 40.748 38.460 0.449 0.000 1.301 115 Y HN 0.737 nan 8.280 nan 0.000 0.453 116 A N 3.613 126.600 122.820 0.278 0.000 2.498 116 A HA 0.717 5.035 4.320 -0.003 0.000 0.298 116 A C -2.639 175.138 177.584 0.322 0.000 1.075 116 A CA -0.593 51.635 52.037 0.319 0.000 0.714 116 A CB 1.406 20.509 19.000 0.171 0.000 1.299 116 A HN 0.655 nan 8.150 nan 0.000 0.407 117 Y N 1.105 121.500 120.300 0.159 0.000 2.346 117 Y HA 0.437 4.985 4.550 -0.003 0.000 0.332 117 Y C -0.353 175.563 175.900 0.027 0.000 0.985 117 Y CA -0.883 57.240 58.100 0.038 0.000 1.112 117 Y CB 1.227 39.641 38.460 -0.078 0.000 1.170 117 Y HN 0.881 nan 8.280 nan 0.000 0.447 118 D N 4.580 124.738 120.400 -0.404 0.000 2.708 118 D HA -0.182 4.456 4.640 -0.003 0.000 0.236 118 D C 1.166 177.397 176.300 -0.115 0.000 1.146 118 D CA 1.969 55.776 54.000 -0.322 0.000 0.662 118 D CB -1.119 39.405 40.800 -0.461 0.000 1.059 118 D HN 1.284 nan 8.370 nan 0.000 0.428 119 G N -0.741 108.037 108.800 -0.038 0.000 2.184 119 G HA2 -0.369 3.590 3.960 -0.003 0.000 0.264 119 G HA3 -0.369 3.590 3.960 -0.003 0.000 0.264 119 G C 0.345 175.272 174.900 0.044 0.000 0.975 119 G CA 0.844 45.948 45.100 0.007 0.000 0.642 119 G HN 0.497 nan 8.290 nan 0.000 0.536 120 K N 0.570 121.016 120.400 0.075 0.000 2.203 120 K HA 0.396 4.715 4.320 -0.003 0.000 0.251 120 K C -0.529 176.188 176.600 0.195 0.000 0.944 120 K CA -1.028 55.330 56.287 0.119 0.000 0.829 120 K CB 0.975 33.546 32.500 0.118 0.000 1.125 120 K HN 0.052 nan 8.250 nan 0.000 0.430 121 D N 1.604 122.113 120.400 0.181 0.000 2.533 121 D HA -0.115 4.523 4.640 -0.003 0.000 0.236 121 D C 0.007 176.494 176.300 0.312 0.000 1.137 121 D CA 0.875 55.011 54.000 0.227 0.000 0.867 121 D CB 0.482 41.379 40.800 0.162 0.000 1.170 121 D HN 0.497 nan 8.370 nan 0.000 0.474 122 Y N 2.721 123.168 120.300 0.244 0.000 2.740 122 Y HA 0.374 4.922 4.550 -0.003 0.000 0.257 122 Y C 0.111 176.110 175.900 0.165 0.000 1.064 122 Y CA 0.010 58.249 58.100 0.232 0.000 1.351 122 Y CB 0.673 39.336 38.460 0.339 0.000 1.439 122 Y HN 0.409 nan 8.280 nan 0.000 0.488 123 I N 0.896 121.638 120.570 0.286 0.000 2.752 123 I HA 0.669 4.837 4.170 -0.003 0.000 0.295 123 I C -1.824 174.590 176.117 0.494 0.000 1.219 123 I CA -0.965 60.453 61.300 0.196 0.000 1.030 123 I CB 2.010 39.973 38.000 -0.062 0.000 1.259 123 I HN 0.168 nan 8.210 nan 0.000 0.423 124 A N 6.552 129.678 122.820 0.511 0.000 2.422 124 A HA 0.656 4.974 4.320 -0.003 0.000 0.302 124 A C -1.598 176.297 177.584 0.519 0.000 1.041 124 A CA -0.537 51.815 52.037 0.525 0.000 0.708 124 A CB 1.572 20.762 19.000 0.317 0.000 1.257 124 A HN 0.637 nan 8.150 nan 0.000 0.414 125 L N 2.289 123.722 121.223 0.350 0.000 2.410 125 L HA 0.244 4.582 4.340 -0.003 0.000 0.273 125 L C 0.584 177.433 176.870 -0.036 0.000 1.144 125 L CA 0.477 55.198 54.840 -0.198 0.000 0.863 125 L CB 0.029 41.891 42.059 -0.328 0.000 1.140 125 L HN 0.698 nan 8.230 nan 0.000 0.463 126 K N 3.657 123.999 120.400 -0.096 0.000 2.336 126 K HA -0.017 4.301 4.320 -0.003 0.000 0.262 126 K C 1.137 177.739 176.600 0.002 0.000 0.992 126 K CA 0.444 56.724 56.287 -0.012 0.000 0.927 126 K CB 0.484 32.973 32.500 -0.020 0.000 0.956 126 K HN 0.770 nan 8.250 nan 0.000 0.495 127 E N 1.215 121.441 120.200 0.043 0.000 2.267 127 E HA -0.247 4.102 4.350 -0.003 0.000 0.197 127 E C 0.642 177.276 176.600 0.057 0.000 0.998 127 E CA 1.808 58.250 56.400 0.070 0.000 0.830 127 E CB -0.086 29.656 29.700 0.070 0.000 0.751 127 E HN 0.632 nan 8.360 nan 0.000 0.491 128 D N 1.627 122.039 120.400 0.019 0.000 2.264 128 D HA -0.179 4.459 4.640 -0.003 0.000 0.208 128 D C 1.292 177.583 176.300 -0.015 0.000 0.966 128 D CA 0.837 54.843 54.000 0.010 0.000 0.864 128 D CB -0.436 40.361 40.800 -0.005 0.000 0.933 128 D HN 0.429 nan 8.370 nan 0.000 0.499 129 L N -1.430 119.757 121.223 -0.059 0.000 4.089 129 L HA -0.283 4.055 4.340 -0.003 0.000 0.408 129 L C 1.075 177.842 176.870 -0.171 0.000 1.184 129 L CA 0.570 55.336 54.840 -0.123 0.000 0.947 129 L CB -1.485 40.544 42.059 -0.049 0.000 2.066 129 L HN 0.245 nan 8.230 nan 0.000 0.851 130 R N -0.899 119.501 120.500 -0.166 0.000 2.342 130 R HA 0.247 4.586 4.340 -0.003 0.000 0.204 130 R C 0.918 177.116 176.300 -0.170 0.000 0.882 130 R CA 0.897 56.920 56.100 -0.128 0.000 1.041 130 R CB 0.971 31.239 30.300 -0.053 0.000 1.188 130 R HN 0.486 nan 8.270 nan 0.000 0.598 131 S N -0.707 114.846 115.700 -0.244 0.000 2.732 131 S HA 0.596 5.064 4.470 -0.003 0.000 0.293 131 S C -1.420 172.964 174.600 -0.362 0.000 1.159 131 S CA -0.940 57.146 58.200 -0.190 0.000 0.847 131 S CB 1.403 64.592 63.200 -0.017 0.000 1.169 131 S HN 0.200 nan 8.310 nan 0.000 0.501 132 W N -0.044 121.297 121.300 0.068 0.000 2.781 132 W HA 0.622 5.280 4.660 -0.003 0.000 0.345 132 W C -0.582 175.960 176.519 0.038 0.000 1.085 132 W CA -0.544 56.849 57.345 0.080 0.000 1.198 132 W CB 2.109 31.620 29.460 0.086 0.000 1.423 132 W HN 0.567 nan 8.180 nan 0.000 0.532 133 T N 2.444 117.179 114.554 0.302 0.000 2.772 133 T HA 0.628 4.976 4.350 -0.003 0.000 0.288 133 T C -0.403 174.361 174.700 0.107 0.000 0.994 133 T CA -0.411 61.786 62.100 0.161 0.000 0.951 133 T CB 0.680 69.627 68.868 0.133 0.000 0.933 133 T HN 0.470 nan 8.240 nan 0.000 0.447 134 A N 2.264 125.082 122.820 -0.003 0.000 2.288 134 A HA 0.751 5.069 4.320 -0.003 0.000 0.320 134 A C 1.323 178.833 177.584 -0.123 0.000 1.217 134 A CA -0.566 51.387 52.037 -0.141 0.000 0.840 134 A CB 0.593 19.441 19.000 -0.253 0.000 1.179 134 A HN 0.940 nan 8.150 nan 0.000 0.504 135 A N 2.268 125.002 122.820 -0.143 0.000 1.930 135 A HA 0.210 4.528 4.320 -0.003 0.000 0.217 135 A C 0.903 178.459 177.584 -0.046 0.000 1.175 135 A CA 2.037 54.044 52.037 -0.050 0.000 0.627 135 A CB -0.356 18.653 19.000 0.015 0.000 0.815 135 A HN 0.952 nan 8.150 nan 0.000 0.443 136 D N -4.701 115.634 120.400 -0.109 0.000 3.236 136 D HA 0.244 4.882 4.640 -0.003 0.000 0.325 136 D C 0.485 176.696 176.300 -0.147 0.000 1.352 136 D CA -0.304 53.656 54.000 -0.067 0.000 0.979 136 D CB -0.293 40.532 40.800 0.043 0.000 1.410 136 D HN -0.130 nan 8.370 nan 0.000 0.588 137 M N 0.532 120.057 119.600 -0.124 0.000 2.200 137 M HA 0.259 4.737 4.480 -0.003 0.000 0.265 137 M C 1.818 177.933 176.300 -0.308 0.000 1.066 137 M CA 2.288 57.479 55.300 -0.182 0.000 1.127 137 M CB -1.007 31.513 32.600 -0.133 0.000 1.379 137 M HN 0.568 nan 8.290 nan 0.000 0.420 138 A N -0.325 122.282 122.820 -0.355 0.000 1.877 138 A HA 0.014 4.332 4.320 -0.003 0.000 0.216 138 A C 2.324 179.570 177.584 -0.563 0.000 1.186 138 A CA 2.062 53.776 52.037 -0.538 0.000 0.620 138 A CB -1.437 17.209 19.000 -0.589 0.000 0.822 138 A HN 0.590 nan 8.150 nan 0.000 0.443 139 A N -1.312 121.172 122.820 -0.560 0.000 2.067 139 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 139 A C 2.021 179.201 177.584 -0.674 0.000 1.158 139 A CA 1.453 52.968 52.037 -0.871 0.000 0.661 139 A CB -0.408 17.890 19.000 -1.171 0.000 0.801 139 A HN 0.512 nan 8.150 nan 0.000 0.452 140 Q N -0.217 119.255 119.800 -0.546 0.000 2.112 140 Q HA -0.161 4.177 4.340 -0.003 0.000 0.206 140 Q C 2.135 177.633 176.000 -0.836 0.000 0.987 140 Q CA 2.203 57.647 55.803 -0.598 0.000 0.858 140 Q CB -1.133 27.370 28.738 -0.392 0.000 0.905 140 Q HN 0.677 nan 8.270 nan 0.000 0.420 141 T N 0.719 114.894 114.554 -0.631 0.000 2.777 141 T HA -0.095 4.253 4.350 -0.003 0.000 0.266 141 T C 1.909 176.291 174.700 -0.530 0.000 1.040 141 T CA 1.789 63.587 62.100 -0.503 0.000 1.141 141 T CB -0.365 68.135 68.868 -0.614 0.000 0.868 141 T HN 0.347 nan 8.240 nan 0.000 0.444 142 T N 1.739 115.901 114.554 -0.653 0.000 2.788 142 T HA -0.078 4.270 4.350 -0.003 0.000 0.268 142 T C 1.920 176.000 174.700 -1.033 0.000 1.044 142 T CA 1.169 62.765 62.100 -0.840 0.000 1.139 142 T CB -0.159 68.184 68.868 -0.875 0.000 0.867 142 T HN 0.422 nan 8.240 nan 0.000 0.454 143 K N 0.377 120.273 120.400 -0.840 0.000 2.057 143 K HA -0.179 4.139 4.320 -0.003 0.000 0.207 143 K C 2.035 178.378 176.600 -0.427 0.000 1.049 143 K CA 1.556 57.438 56.287 -0.675 0.000 0.931 143 K CB -0.163 32.013 32.500 -0.541 0.000 0.714 143 K HN 0.578 nan 8.250 nan 0.000 0.440 144 H N -0.161 118.737 119.070 -0.287 0.000 2.363 144 H HA -0.016 4.538 4.556 -0.003 0.000 0.301 144 H C 2.023 177.261 175.328 -0.150 0.000 1.074 144 H CA 1.384 57.325 56.048 -0.177 0.000 1.354 144 H CB 0.185 29.850 29.762 -0.161 0.000 1.397 144 H HN 0.146 nan 8.280 nan 0.000 0.516 145 K N 0.258 120.598 120.400 -0.101 0.000 2.020 145 K HA -0.203 4.116 4.320 -0.003 0.000 0.212 145 K C 1.718 178.366 176.600 0.079 0.000 1.050 145 K CA 1.626 57.880 56.287 -0.055 0.000 0.929 145 K CB -0.123 32.285 32.500 -0.153 0.000 0.714 145 K HN 0.340 nan 8.250 nan 0.000 0.443 146 W N 1.599 122.776 121.300 -0.205 0.000 2.425 146 W HA -0.043 4.615 4.660 -0.003 0.000 0.277 146 W C 1.717 178.191 176.519 -0.075 0.000 1.231 146 W CA 0.495 57.715 57.345 -0.207 0.000 1.248 146 W CB -0.645 28.510 29.460 -0.510 0.000 1.117 146 W HN 0.261 nan 8.180 nan 0.000 0.568 147 E N 0.082 120.361 120.200 0.131 0.000 2.072 147 E HA -0.127 4.221 4.350 -0.003 0.000 0.191 147 E C 2.380 178.912 176.600 -0.113 0.000 0.985 147 E CA 1.520 57.959 56.400 0.066 0.000 0.801 147 E CB -0.337 29.408 29.700 0.076 0.000 0.750 147 E HN 0.091 nan 8.360 nan 0.000 0.452 148 A N 1.115 123.919 122.820 -0.027 0.000 1.930 148 A HA -0.041 4.277 4.320 -0.003 0.000 0.217 148 A C 2.233 179.868 177.584 0.084 0.000 1.175 148 A CA 1.541 53.569 52.037 -0.015 0.000 0.627 148 A CB -0.364 18.658 19.000 0.036 0.000 0.815 148 A HN 0.270 nan 8.150 nan 0.000 0.443 149 A N -1.977 120.918 122.820 0.126 0.000 2.251 149 A HA 0.193 4.511 4.320 -0.003 0.000 0.209 149 A C 0.640 178.379 177.584 0.258 0.000 1.187 149 A CA 0.436 52.587 52.037 0.190 0.000 0.823 149 A CB -0.728 18.357 19.000 0.140 0.000 0.846 149 A HN 0.642 nan 8.150 nan 0.000 0.486 150 H N -1.668 117.462 119.070 0.100 0.000 2.741 150 H HA -0.148 4.406 4.556 -0.003 0.000 0.305 150 H C 1.187 176.559 175.328 0.073 0.000 1.169 150 H CA 0.440 56.545 56.048 0.094 0.000 1.144 150 H CB -1.929 27.862 29.762 0.049 0.000 1.397 150 H HN 0.315 nan 8.280 nan 0.000 0.409 151 V N 0.057 120.068 119.914 0.162 0.000 2.392 151 V HA -0.324 3.795 4.120 -0.003 0.000 0.249 151 V C 2.672 178.818 176.094 0.087 0.000 1.059 151 V CA 2.103 64.423 62.300 0.033 0.000 1.051 151 V CB -0.634 31.074 31.823 -0.191 0.000 0.658 151 V HN 0.733 nan 8.190 nan 0.000 0.455 152 A N -0.232 122.722 122.820 0.223 0.000 1.883 152 A HA -0.279 4.039 4.320 -0.003 0.000 0.217 152 A C 2.170 179.731 177.584 -0.039 0.000 1.186 152 A CA 2.065 54.112 52.037 0.016 0.000 0.624 152 A CB -0.496 18.453 19.000 -0.085 0.000 0.822 152 A HN 0.635 nan 8.150 nan 0.000 0.444 153 E N -0.813 119.399 120.200 0.021 0.000 2.110 153 E HA -0.250 4.098 4.350 -0.003 0.000 0.193 153 E C 2.255 178.842 176.600 -0.022 0.000 0.988 153 E CA 1.256 57.658 56.400 0.003 0.000 0.804 153 E CB -0.170 29.556 29.700 0.045 0.000 0.745 153 E HN 0.811 nan 8.360 nan 0.000 0.458 154 Q N 0.994 120.780 119.800 -0.024 0.000 1.975 154 Q HA -0.210 4.128 4.340 -0.003 0.000 0.205 154 Q C 2.331 178.296 176.000 -0.059 0.000 0.990 154 Q CA 1.442 57.213 55.803 -0.052 0.000 0.845 154 Q CB -0.147 28.539 28.738 -0.085 0.000 0.913 154 Q HN 0.266 nan 8.270 nan 0.000 0.420 155 L N 0.204 121.362 121.223 -0.108 0.000 2.021 155 L HA -0.288 4.050 4.340 -0.003 0.000 0.215 155 L C 2.854 179.714 176.870 -0.017 0.000 1.074 155 L CA 2.022 56.800 54.840 -0.105 0.000 0.760 155 L CB -0.690 41.236 42.059 -0.222 0.000 0.889 155 L HN 0.351 nan 8.230 nan 0.000 0.433 156 R N 0.343 120.806 120.500 -0.062 0.000 2.091 156 R HA -0.191 4.147 4.340 -0.003 0.000 0.238 156 R C 2.337 178.581 176.300 -0.093 0.000 1.136 156 R CA 1.596 57.648 56.100 -0.081 0.000 0.959 156 R CB -0.291 29.953 30.300 -0.093 0.000 0.856 156 R HN 0.349 nan 8.270 nan 0.000 0.437 157 A N -0.050 122.739 122.820 -0.052 0.000 1.902 157 A HA -0.217 4.102 4.320 -0.003 0.000 0.217 157 A C 2.050 179.629 177.584 -0.007 0.000 1.181 157 A CA 1.418 53.429 52.037 -0.044 0.000 0.623 157 A CB -0.929 18.061 19.000 -0.018 0.000 0.818 157 A HN 0.656 nan 8.150 nan 0.000 0.443 158 Y N 0.717 120.969 120.300 -0.080 0.000 2.145 158 Y HA -0.163 4.385 4.550 -0.003 0.000 0.286 158 Y C 1.895 177.786 175.900 -0.015 0.000 1.145 158 Y CA 1.879 59.953 58.100 -0.042 0.000 1.148 158 Y CB -0.453 37.965 38.460 -0.070 0.000 0.981 158 Y HN 0.202 nan 8.280 nan 0.000 0.507 159 L N 0.004 121.126 121.223 -0.168 0.000 2.131 159 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 159 L C 1.919 178.630 176.870 -0.265 0.000 1.092 159 L CA 1.899 56.613 54.840 -0.209 0.000 0.759 159 L CB -0.451 41.599 42.059 -0.015 0.000 0.903 159 L HN 0.312 nan 8.230 nan 0.000 0.435 160 E N -0.940 119.025 120.200 -0.392 0.000 2.460 160 E HA 0.072 4.420 4.350 -0.003 0.000 0.200 160 E C 1.587 178.038 176.600 -0.247 0.000 1.011 160 E CA 0.342 56.416 56.400 -0.542 0.000 0.912 160 E CB 0.438 29.721 29.700 -0.696 0.000 0.953 160 E HN 0.477 nan 8.360 nan 0.000 0.494 161 G N 0.656 109.354 108.800 -0.170 0.000 2.754 161 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.210 161 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.210 161 G C 1.311 176.197 174.900 -0.024 0.000 2.092 161 G CA 0.463 45.521 45.100 -0.069 0.000 0.766 161 G HN 0.034 nan 8.290 nan 0.000 0.745 162 T N 0.470 115.047 114.554 0.038 0.000 2.653 162 T HA -0.321 4.027 4.350 -0.003 0.000 0.267 162 T C 2.270 177.022 174.700 0.087 0.000 1.037 162 T CA 1.743 63.947 62.100 0.173 0.000 1.159 162 T CB -0.883 68.157 68.868 0.288 0.000 0.859 162 T HN 0.373 nan 8.240 nan 0.000 0.449 163 c N 1.722 120.128 118.600 -0.324 0.000 2.473 163 c HA -0.052 4.516 4.570 -0.003 0.000 0.279 163 c C 2.993 177.074 174.090 -0.015 0.000 1.250 163 c CA 1.035 57.203 56.329 -0.269 0.000 1.713 163 c CB -1.347 40.821 42.510 -0.570 0.000 2.066 163 c HN 0.568 nan 8.230 nan 0.000 0.474 164 V N -0.204 119.701 119.914 -0.014 0.000 2.407 164 V HA -0.159 3.959 4.120 -0.003 0.000 0.248 164 V C 2.188 178.266 176.094 -0.027 0.000 1.055 164 V CA 2.425 64.740 62.300 0.025 0.000 1.049 164 V CB -1.236 30.654 31.823 0.110 0.000 0.662 164 V HN 0.631 nan 8.190 nan 0.000 0.455 165 E N -0.376 119.816 120.200 -0.014 0.000 2.077 165 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 165 E C 1.838 178.287 176.600 -0.252 0.000 0.989 165 E CA 2.034 58.377 56.400 -0.095 0.000 0.800 165 E CB -0.252 29.424 29.700 -0.039 0.000 0.746 165 E HN 0.809 nan 8.360 nan 0.000 0.452 166 W N 0.270 121.454 121.300 -0.193 0.000 2.658 166 W HA 0.030 4.688 4.660 -0.003 0.000 0.263 166 W C 1.942 178.047 176.519 -0.690 0.000 1.274 166 W CA -0.175 56.918 57.345 -0.419 0.000 1.343 166 W CB -0.198 29.101 29.460 -0.268 0.000 1.106 166 W HN 0.107 nan 8.180 nan 0.000 0.615 167 L N 1.278 122.402 121.223 -0.165 0.000 2.012 167 L HA -0.156 4.182 4.340 -0.003 0.000 0.210 167 L C 2.274 178.912 176.870 -0.387 0.000 1.073 167 L CA 1.948 56.682 54.840 -0.177 0.000 0.748 167 L CB -0.844 41.155 42.059 -0.101 0.000 0.891 167 L HN -0.066 nan 8.230 nan 0.000 0.431 168 R N -0.854 119.402 120.500 -0.407 0.000 2.073 168 R HA -0.176 4.162 4.340 -0.003 0.000 0.234 168 R C 2.438 178.524 176.300 -0.357 0.000 1.134 168 R CA 1.590 57.401 56.100 -0.482 0.000 0.952 168 R CB -0.505 29.676 30.300 -0.198 0.000 0.850 168 R HN 0.373 nan 8.270 nan 0.000 0.433 169 R N 0.230 120.494 120.500 -0.392 0.000 2.096 169 R HA -0.206 4.132 4.340 -0.003 0.000 0.240 169 R C 2.022 178.218 176.300 -0.173 0.000 1.139 169 R CA 1.831 57.724 56.100 -0.345 0.000 0.952 169 R CB -0.273 29.666 30.300 -0.601 0.000 0.854 169 R HN 0.205 nan 8.270 nan 0.000 0.436 170 Y N 0.813 121.035 120.300 -0.130 0.000 2.145 170 Y HA -0.200 4.348 4.550 -0.003 0.000 0.286 170 Y C 2.240 177.851 175.900 -0.482 0.000 1.145 170 Y CA 0.936 58.912 58.100 -0.207 0.000 1.148 170 Y CB -0.914 37.432 38.460 -0.190 0.000 0.981 170 Y HN 0.055 nan 8.280 nan 0.000 0.507 171 L N 0.062 121.070 121.223 -0.358 0.000 1.990 171 L HA -0.281 4.057 4.340 -0.003 0.000 0.213 171 L C 2.353 179.101 176.870 -0.204 0.000 1.072 171 L CA 1.969 56.532 54.840 -0.463 0.000 0.755 171 L CB -0.681 40.833 42.059 -0.909 0.000 0.889 171 L HN 0.262 nan 8.230 nan 0.000 0.432 172 E N -0.264 119.904 120.200 -0.054 0.000 2.077 172 E HA -0.206 4.143 4.350 -0.003 0.000 0.193 172 E C 1.949 178.538 176.600 -0.020 0.000 0.989 172 E CA 1.276 57.709 56.400 0.055 0.000 0.800 172 E CB -0.211 29.534 29.700 0.074 0.000 0.746 172 E HN 0.458 nan 8.360 nan 0.000 0.452 173 N N 0.218 118.897 118.700 -0.035 0.000 2.216 173 N HA -0.052 4.686 4.740 -0.003 0.000 0.183 173 N C 1.380 176.875 175.510 -0.024 0.000 1.017 173 N CA 1.181 54.249 53.050 0.031 0.000 0.861 173 N CB -0.049 38.534 38.487 0.161 0.000 0.986 173 N HN 0.165 nan 8.380 nan 0.000 0.428 174 G N 1.139 109.742 108.800 -0.327 0.000 3.814 174 G HA2 0.045 4.003 3.960 -0.003 0.000 0.293 174 G HA3 0.045 4.003 3.960 -0.003 0.000 0.293 174 G C 1.110 175.731 174.900 -0.464 0.000 1.243 174 G CA -0.326 44.363 45.100 -0.685 0.000 1.053 174 G HN 0.348 nan 8.290 nan 0.000 0.562 175 K N -0.125 120.148 120.400 -0.211 0.000 2.147 175 K HA -0.064 4.254 4.320 -0.003 0.000 0.205 175 K C 1.656 178.206 176.600 -0.083 0.000 1.049 175 K CA 1.190 57.408 56.287 -0.114 0.000 0.936 175 K CB 0.045 32.527 32.500 -0.030 0.000 0.722 175 K HN 0.332 nan 8.250 nan 0.000 0.446 176 E N 0.350 120.507 120.200 -0.071 0.000 2.268 176 E HA -0.102 4.247 4.350 -0.003 0.000 0.195 176 E C 1.011 177.576 176.600 -0.058 0.000 0.995 176 E CA 1.201 57.580 56.400 -0.035 0.000 0.836 176 E CB 0.234 29.931 29.700 -0.005 0.000 0.763 176 E HN 0.430 nan 8.360 nan 0.000 0.491 177 T N 0.067 114.547 114.554 -0.124 0.000 3.146 177 T HA 0.098 4.447 4.350 -0.003 0.000 0.235 177 T C 1.757 176.338 174.700 -0.198 0.000 0.985 177 T CA 0.091 62.099 62.100 -0.154 0.000 1.265 177 T CB -0.038 68.766 68.868 -0.106 0.000 0.946 177 T HN 0.059 nan 8.240 nan 0.000 0.418 178 L N 1.261 122.323 121.223 -0.268 0.000 2.275 178 L HA 0.025 4.363 4.340 -0.003 0.000 0.215 178 L C 2.153 179.053 176.870 0.050 0.000 1.119 178 L CA 1.134 55.891 54.840 -0.139 0.000 0.790 178 L CB -0.452 41.393 42.059 -0.358 0.000 0.919 178 L HN 0.312 nan 8.230 nan 0.000 0.443 179 Q N 0.326 120.136 119.800 0.017 0.000 2.247 179 Q HA 0.092 4.430 4.340 -0.003 0.000 0.204 179 Q C 0.444 176.534 176.000 0.150 0.000 0.872 179 Q CA -0.222 55.659 55.803 0.129 0.000 0.951 179 Q CB 0.442 29.236 28.738 0.094 0.000 1.099 179 Q HN 0.482 nan 8.270 nan 0.000 0.501 180 R N 1.058 121.635 120.500 0.128 0.000 2.560 180 R HA 0.328 4.666 4.340 -0.003 0.000 0.270 180 R C -0.561 175.896 176.300 0.262 0.000 1.074 180 R CA -0.011 56.174 56.100 0.142 0.000 1.140 180 R CB 0.707 31.048 30.300 0.069 0.000 1.073 180 R HN -0.167 nan 8.270 nan 0.000 0.527 181 T N -0.218 114.479 114.554 0.239 0.000 2.864 181 T HA 0.235 4.583 4.350 -0.003 0.000 0.299 181 T C -1.150 173.714 174.700 0.273 0.000 1.011 181 T CA -1.083 61.205 62.100 0.312 0.000 0.975 181 T CB 1.265 70.281 68.868 0.246 0.000 0.962 181 T HN 0.500 nan 8.240 nan 0.000 0.448 182 D N 3.048 123.647 120.400 0.332 0.000 2.339 182 D HA 0.515 5.154 4.640 -0.003 0.000 0.241 182 D C 0.466 176.870 176.300 0.173 0.000 1.183 182 D CA -0.069 54.069 54.000 0.229 0.000 0.859 182 D CB 1.174 42.111 40.800 0.228 0.000 1.067 182 D HN 0.879 nan 8.370 nan 0.000 0.484 183 A N 4.152 127.031 122.820 0.099 0.000 2.407 183 A HA 0.456 4.774 4.320 -0.003 0.000 0.248 183 A C -2.191 175.374 177.584 -0.030 0.000 1.082 183 A CA -1.071 50.960 52.037 -0.010 0.000 0.785 183 A CB 0.005 19.029 19.000 0.040 0.000 1.020 183 A HN 0.304 nan 8.150 nan 0.000 0.489 184 P HA 0.138 nan 4.420 nan 0.000 0.268 184 P C -0.814 176.529 177.300 0.073 0.000 1.205 184 P CA -0.014 63.094 63.100 0.013 0.000 0.771 184 P CB 0.384 31.981 31.700 -0.171 0.000 0.858 185 K N 2.056 122.545 120.400 0.148 0.000 2.285 185 K HA 0.336 4.654 4.320 -0.003 0.000 0.286 185 K C 0.361 177.080 176.600 0.200 0.000 1.072 185 K CA -0.092 56.278 56.287 0.138 0.000 0.913 185 K CB 0.135 32.710 32.500 0.125 0.000 1.067 185 K HN 0.481 nan 8.250 nan 0.000 0.479 186 T N 0.646 115.302 114.554 0.170 0.000 2.888 186 T HA 0.617 4.965 4.350 -0.003 0.000 0.284 186 T C -0.114 174.759 174.700 0.289 0.000 1.017 186 T CA -0.710 61.513 62.100 0.205 0.000 1.022 186 T CB 1.562 70.484 68.868 0.091 0.000 1.013 186 T HN 0.735 nan 8.240 nan 0.000 0.465 187 H N 0.931 120.127 119.070 0.211 0.000 2.960 187 H HA 0.588 5.142 4.556 -0.002 0.000 0.323 187 H C -1.858 173.680 175.328 0.351 0.000 1.326 187 H CA -1.425 54.749 56.048 0.211 0.000 1.124 187 H CB 1.393 31.238 29.762 0.137 0.000 1.853 187 H HN 0.648 nan 8.280 nan 0.000 0.536 188 M N 1.636 121.457 119.600 0.367 0.000 2.465 188 M HA 0.376 4.854 4.480 -0.003 0.000 0.316 188 M C -0.562 176.089 176.300 0.585 0.000 1.121 188 M CA -0.706 54.865 55.300 0.451 0.000 0.934 188 M CB 2.574 35.531 32.600 0.596 0.000 1.692 188 M HN 0.857 nan 8.290 nan 0.000 0.444 189 T N -2.171 112.664 114.554 0.469 0.000 2.924 189 T HA 0.540 4.888 4.350 -0.003 0.000 0.291 189 T C -1.026 173.669 174.700 -0.008 0.000 1.045 189 T CA -0.712 61.598 62.100 0.349 0.000 1.015 189 T CB 1.960 71.060 68.868 0.386 0.000 1.103 189 T HN 0.708 nan 8.240 nan 0.000 0.496 190 H N 1.031 119.838 119.070 -0.438 0.000 2.744 190 H HA 0.386 4.940 4.556 -0.003 0.000 0.339 190 H C -1.256 173.630 175.328 -0.738 0.000 1.004 190 H CA -0.435 55.174 56.048 -0.731 0.000 1.257 190 H CB 1.184 30.196 29.762 -1.250 0.000 1.552 190 H HN 0.756 nan 8.280 nan 0.000 0.522 191 H N 2.095 120.931 119.070 -0.389 0.000 2.851 191 H HA 0.378 4.933 4.556 -0.003 0.000 0.372 191 H C -0.723 174.449 175.328 -0.260 0.000 1.158 191 H CA -0.660 55.271 56.048 -0.195 0.000 1.159 191 H CB 2.192 31.860 29.762 -0.156 0.000 1.757 191 H HN 0.675 nan 8.280 nan 0.000 0.546 192 A N 2.550 125.363 122.820 -0.011 0.000 2.316 192 A HA 0.308 4.626 4.320 -0.003 0.000 0.311 192 A C 1.102 178.634 177.584 -0.087 0.000 1.339 192 A CA -0.435 51.559 52.037 -0.071 0.000 0.960 192 A CB 0.036 19.016 19.000 -0.033 0.000 1.152 192 A HN 0.518 nan 8.150 nan 0.000 0.547 193 V N 2.426 122.262 119.914 -0.130 0.000 2.427 193 V HA -0.067 4.051 4.120 -0.003 0.000 0.248 193 V C 1.388 177.401 176.094 -0.134 0.000 1.051 193 V CA 2.269 64.499 62.300 -0.118 0.000 1.048 193 V CB -0.668 31.084 31.823 -0.118 0.000 0.666 193 V HN 1.080 nan 8.190 nan 0.000 0.456 194 S N -1.386 114.193 115.700 -0.202 0.000 2.757 194 S HA 0.172 4.640 4.470 -0.003 0.000 0.285 194 S C 0.281 174.656 174.600 -0.376 0.000 1.196 194 S CA -0.020 57.981 58.200 -0.331 0.000 0.856 194 S CB 1.026 63.901 63.200 -0.542 0.000 1.212 194 S HN 0.376 nan 8.310 nan 0.000 0.516 195 D N 0.094 120.196 120.400 -0.498 0.000 2.363 195 D HA -0.097 4.541 4.640 -0.003 0.000 0.226 195 D C 0.885 177.066 176.300 -0.200 0.000 1.020 195 D CA 0.920 54.759 54.000 -0.268 0.000 0.892 195 D CB -0.470 40.248 40.800 -0.136 0.000 0.900 195 D HN 0.846 nan 8.370 nan 0.000 0.531 196 H N -1.647 117.410 119.070 -0.021 0.000 3.398 196 H HA 0.447 5.001 4.556 -0.003 0.000 0.260 196 H C -0.227 175.076 175.328 -0.041 0.000 1.189 196 H CA -0.476 55.558 56.048 -0.022 0.000 1.145 196 H CB 0.887 30.639 29.762 -0.018 0.000 1.599 196 H HN 0.047 nan 8.280 nan 0.000 0.615 197 E N 1.010 121.175 120.200 -0.058 0.000 2.340 197 E HA 0.709 5.057 4.350 -0.003 0.000 0.273 197 E C -1.529 174.978 176.600 -0.155 0.000 0.891 197 E CA -0.976 55.391 56.400 -0.056 0.000 0.757 197 E CB 2.942 32.648 29.700 0.010 0.000 1.231 197 E HN 0.401 nan 8.360 nan 0.000 0.439 198 A N 1.842 124.522 122.820 -0.233 0.000 2.486 198 A HA 0.544 4.862 4.320 -0.003 0.000 0.300 198 A C -0.885 176.409 177.584 -0.484 0.000 1.048 198 A CA -0.687 51.118 52.037 -0.385 0.000 0.696 198 A CB 1.841 20.522 19.000 -0.531 0.000 1.278 198 A HN 0.455 nan 8.150 nan 0.000 0.405 199 T N 2.492 116.774 114.554 -0.454 0.000 2.749 199 T HA 0.451 4.799 4.350 -0.003 0.000 0.295 199 T C -0.425 173.952 174.700 -0.537 0.000 0.936 199 T CA 0.191 62.039 62.100 -0.419 0.000 1.060 199 T CB 0.037 68.750 68.868 -0.259 0.000 0.904 199 T HN 0.354 nan 8.240 nan 0.000 0.500 200 L N 4.067 124.942 121.223 -0.581 0.000 2.272 200 L HA 0.495 4.833 4.340 -0.003 0.000 0.289 200 L C 0.339 177.074 176.870 -0.226 0.000 1.032 200 L CA -0.138 54.406 54.840 -0.494 0.000 0.810 200 L CB 1.072 42.708 42.059 -0.706 0.000 1.205 200 L HN 0.496 nan 8.230 nan 0.000 0.422 201 R N 3.228 123.735 120.500 0.012 0.000 2.437 201 R HA 0.527 4.865 4.340 -0.003 0.000 0.310 201 R C -1.350 175.084 176.300 0.223 0.000 0.955 201 R CA -0.459 55.674 56.100 0.055 0.000 0.851 201 R CB 1.336 31.460 30.300 -0.293 0.000 1.161 201 R HN 0.690 nan 8.270 nan 0.000 0.446 202 c N 6.278 125.043 118.600 0.274 0.000 2.273 202 c HA 0.556 5.124 4.570 -0.003 0.000 0.328 202 c C -1.132 172.933 174.090 -0.041 0.000 1.275 202 c CA -0.593 55.794 56.329 0.097 0.000 1.704 202 c CB -0.405 41.992 42.510 -0.188 0.000 2.326 202 c HN 0.916 nan 8.230 nan 0.000 0.517 203 W N 4.569 125.838 121.300 -0.050 0.000 2.475 203 W HA 0.601 5.260 4.660 -0.001 0.000 0.317 203 W C -0.030 176.520 176.519 0.051 0.000 1.046 203 W CA -0.396 56.941 57.345 -0.013 0.000 1.215 203 W CB 1.491 30.751 29.460 -0.334 0.000 1.335 203 W HN 0.919 nan 8.180 nan 0.000 0.471 204 A N 5.313 128.370 122.820 0.394 0.000 2.258 204 A HA 0.839 5.157 4.320 -0.003 0.000 0.316 204 A C -1.075 176.882 177.584 0.622 0.000 1.279 204 A CA -0.482 51.766 52.037 0.352 0.000 0.876 204 A CB 0.397 19.437 19.000 0.066 0.000 1.170 204 A HN 0.712 nan 8.150 nan 0.000 0.520 205 L N 1.307 122.844 121.223 0.523 0.000 2.323 205 L HA 0.586 4.924 4.340 -0.003 0.000 0.265 205 L C 0.985 178.050 176.870 0.326 0.000 1.012 205 L CA -0.883 54.207 54.840 0.418 0.000 0.820 205 L CB 1.869 44.095 42.059 0.277 0.000 1.334 205 L HN 0.839 nan 8.230 nan 0.000 0.427 206 S N 1.319 117.088 115.700 0.116 0.000 3.628 206 S HA -0.209 4.259 4.470 -0.003 0.000 0.373 206 S C -0.415 174.250 174.600 0.109 0.000 0.968 206 S CA 0.637 58.861 58.200 0.040 0.000 1.215 206 S CB -1.219 62.017 63.200 0.059 0.000 0.912 206 S HN 0.481 nan 8.310 nan 0.000 0.495 207 F N -0.464 119.563 119.950 0.129 0.000 2.575 207 F HA 0.867 5.392 4.527 -0.003 0.000 0.330 207 F C -0.630 175.378 175.800 0.347 0.000 1.056 207 F CA -1.539 56.517 58.000 0.093 0.000 0.964 207 F CB 0.821 39.718 39.000 -0.171 0.000 1.258 207 F HN 0.122 nan 8.300 nan 0.000 0.484 208 Y N 1.757 122.320 120.300 0.437 0.000 2.436 208 Y HA 0.514 5.063 4.550 -0.003 0.000 0.327 208 Y C -3.007 173.206 175.900 0.523 0.000 1.138 208 Y CA -2.214 56.175 58.100 0.481 0.000 1.042 208 Y CB 2.321 40.961 38.460 0.301 0.000 1.302 208 Y HN 0.450 nan 8.280 nan 0.000 0.439 209 P HA 0.309 nan 4.420 nan 0.000 0.293 209 P C -0.117 177.189 177.300 0.010 0.000 1.298 209 P CA 0.548 63.287 63.100 -0.602 0.000 0.757 209 P CB 0.721 32.089 31.700 -0.553 0.000 1.262 210 A N -1.215 121.388 122.820 -0.361 0.000 1.897 210 A HA -0.080 4.238 4.320 -0.003 0.000 0.215 210 A C 1.027 178.605 177.584 -0.009 0.000 1.181 210 A CA 1.047 52.827 52.037 -0.428 0.000 0.620 210 A CB -1.344 17.037 19.000 -1.033 0.000 0.821 210 A HN 0.556 nan 8.150 nan 0.000 0.443 211 E N -0.138 119.977 120.200 -0.141 0.000 2.608 211 E HA 0.239 4.587 4.350 -0.003 0.000 0.259 211 E C -0.508 176.034 176.600 -0.097 0.000 0.951 211 E CA 0.719 57.039 56.400 -0.133 0.000 0.945 211 E CB -0.096 29.488 29.700 -0.194 0.000 0.916 211 E HN 0.415 nan 8.360 nan 0.000 0.477 212 I N 2.784 123.300 120.570 -0.090 0.000 2.800 212 I HA 0.242 4.411 4.170 -0.003 0.000 0.294 212 I C -1.448 174.607 176.117 -0.104 0.000 1.538 212 I CA -0.319 60.910 61.300 -0.118 0.000 1.010 212 I CB 2.081 39.911 38.000 -0.283 0.000 1.381 212 I HN 0.452 nan 8.210 nan 0.000 0.462 213 T N 6.919 121.416 114.554 -0.095 0.000 2.809 213 T HA 0.563 4.911 4.350 -0.003 0.000 0.284 213 T C -0.715 173.945 174.700 -0.068 0.000 0.992 213 T CA -0.405 61.657 62.100 -0.064 0.000 0.957 213 T CB 1.118 69.968 68.868 -0.030 0.000 0.942 213 T HN 0.269 nan 8.240 nan 0.000 0.439 214 L N 3.905 125.086 121.223 -0.070 0.000 2.322 214 L HA 0.784 5.122 4.340 -0.003 0.000 0.281 214 L C 0.327 177.165 176.870 -0.054 0.000 1.014 214 L CA -0.734 54.052 54.840 -0.089 0.000 0.815 214 L CB 1.792 43.792 42.059 -0.098 0.000 1.247 214 L HN 0.786 nan 8.230 nan 0.000 0.421 215 T N -1.957 112.554 114.554 -0.072 0.000 2.956 215 T HA 0.463 4.811 4.350 -0.003 0.000 0.312 215 T C -1.316 173.357 174.700 -0.046 0.000 1.151 215 T CA -0.747 61.351 62.100 -0.003 0.000 1.024 215 T CB 1.094 69.983 68.868 0.035 0.000 1.140 215 T HN 0.386 nan 8.240 nan 0.000 0.473 216 W N 1.185 122.537 121.300 0.087 0.000 2.449 216 W HA 0.641 5.299 4.660 -0.003 0.000 0.331 216 W C 0.333 176.907 176.519 0.092 0.000 1.119 216 W CA -0.479 56.939 57.345 0.121 0.000 1.240 216 W CB 1.608 31.162 29.460 0.156 0.000 1.251 216 W HN 0.666 nan 8.180 nan 0.000 0.576 217 Q N 2.165 122.209 119.800 0.406 0.000 2.372 217 Q HA 0.414 4.753 4.340 -0.003 0.000 0.273 217 Q C -0.913 175.129 176.000 0.071 0.000 1.078 217 Q CA -1.268 54.644 55.803 0.182 0.000 0.806 217 Q CB 3.037 31.829 28.738 0.090 0.000 1.332 217 Q HN 0.373 nan 8.270 nan 0.000 0.435 218 R N 2.046 122.465 120.500 -0.135 0.000 2.310 218 R HA 0.144 4.482 4.340 -0.003 0.000 0.324 218 R C -0.855 175.322 176.300 -0.205 0.000 0.955 218 R CA -0.102 55.743 56.100 -0.424 0.000 0.830 218 R CB 0.554 30.468 30.300 -0.642 0.000 1.154 218 R HN 0.662 nan 8.270 nan 0.000 0.458 219 D N 3.496 123.805 120.400 -0.152 0.000 2.860 219 D HA -0.218 4.420 4.640 -0.003 0.000 0.229 219 D C 0.747 177.021 176.300 -0.042 0.000 1.169 219 D CA 1.991 55.949 54.000 -0.070 0.000 0.737 219 D CB -0.824 39.934 40.800 -0.069 0.000 1.080 219 D HN 1.062 nan 8.370 nan 0.000 0.424 220 G N -0.289 108.492 108.800 -0.032 0.000 2.213 220 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.226 220 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.226 220 G C 0.001 174.885 174.900 -0.026 0.000 0.992 220 G CA 0.300 45.387 45.100 -0.021 0.000 0.632 220 G HN 0.629 nan 8.290 nan 0.000 0.511 221 E N 1.538 121.719 120.200 -0.031 0.000 2.200 221 E HA 0.533 4.881 4.350 -0.003 0.000 0.283 221 E C -1.009 175.590 176.600 -0.001 0.000 1.015 221 E CA -0.923 55.464 56.400 -0.022 0.000 0.819 221 E CB 1.180 30.864 29.700 -0.028 0.000 1.081 221 E HN 0.105 nan 8.360 nan 0.000 0.397 222 D N 3.170 123.574 120.400 0.008 0.000 2.506 222 D HA -0.045 4.593 4.640 -0.003 0.000 0.234 222 D C 0.172 176.505 176.300 0.055 0.000 1.143 222 D CA 0.448 54.471 54.000 0.037 0.000 0.871 222 D CB 0.691 41.502 40.800 0.018 0.000 1.190 222 D HN 0.445 nan 8.370 nan 0.000 0.459 223 Q N 1.049 120.912 119.800 0.106 0.000 2.211 223 Q HA 0.057 4.395 4.340 -0.003 0.000 0.301 223 Q C 1.344 177.406 176.000 0.103 0.000 0.884 223 Q CA -0.078 55.791 55.803 0.109 0.000 1.115 223 Q CB 0.288 29.128 28.738 0.169 0.000 1.217 223 Q HN 0.628 nan 8.270 nan 0.000 0.451 224 T N -1.859 112.741 114.554 0.076 0.000 2.620 224 T HA -0.299 4.049 4.350 -0.003 0.000 0.267 224 T C 1.593 176.323 174.700 0.049 0.000 1.044 224 T CA 1.574 63.710 62.100 0.061 0.000 1.161 224 T CB 0.018 68.906 68.868 0.034 0.000 0.862 224 T HN 0.312 nan 8.240 nan 0.000 0.438 225 Q N 0.584 120.406 119.800 0.037 0.000 2.435 225 Q HA 0.019 4.357 4.340 -0.003 0.000 0.207 225 Q C 1.143 177.159 176.000 0.026 0.000 0.956 225 Q CA 0.905 56.723 55.803 0.025 0.000 0.917 225 Q CB 0.208 28.956 28.738 0.017 0.000 0.997 225 Q HN 0.631 nan 8.270 nan 0.000 0.497 226 D N -0.235 120.188 120.400 0.038 0.000 2.363 226 D HA 0.046 4.684 4.640 -0.003 0.000 0.214 226 D C -0.277 176.040 176.300 0.029 0.000 1.093 226 D CA 0.307 54.324 54.000 0.028 0.000 0.837 226 D CB 0.722 41.542 40.800 0.034 0.000 0.948 226 D HN -0.044 nan 8.370 nan 0.000 0.507 227 T N 1.129 115.720 114.554 0.063 0.000 2.749 227 T HA 0.149 4.497 4.350 -0.003 0.000 0.287 227 T C 0.058 174.806 174.700 0.081 0.000 0.970 227 T CA -0.459 61.702 62.100 0.102 0.000 0.980 227 T CB 2.076 71.058 68.868 0.190 0.000 0.924 227 T HN -0.031 nan 8.240 nan 0.000 0.456 228 E N 3.312 123.569 120.200 0.094 0.000 2.223 228 E HA 0.347 4.695 4.350 -0.003 0.000 0.282 228 E C -1.146 175.481 176.600 0.046 0.000 1.046 228 E CA -0.621 55.829 56.400 0.084 0.000 0.857 228 E CB 0.477 30.268 29.700 0.151 0.000 1.055 228 E HN 0.303 nan 8.360 nan 0.000 0.409 229 L N 6.306 127.476 121.223 -0.087 0.000 2.356 229 L HA 0.339 4.678 4.340 -0.003 0.000 0.277 229 L C -0.859 175.790 176.870 -0.367 0.000 0.996 229 L CA -0.848 53.873 54.840 -0.200 0.000 0.822 229 L CB 1.693 43.695 42.059 -0.095 0.000 1.256 229 L HN 0.421 nan 8.230 nan 0.000 0.413 230 V N 1.287 120.812 119.914 -0.650 0.000 2.716 230 V HA 0.570 4.688 4.120 -0.003 0.000 0.304 230 V C 0.156 176.048 176.094 -0.337 0.000 1.053 230 V CA -0.819 61.132 62.300 -0.583 0.000 0.984 230 V CB 1.257 32.532 31.823 -0.914 0.000 1.021 230 V HN 0.797 nan 8.190 nan 0.000 0.467 231 E N 1.603 121.673 120.200 -0.217 0.000 2.414 231 E HA 0.130 4.478 4.350 -0.003 0.000 0.263 231 E C 0.039 176.590 176.600 -0.082 0.000 1.000 231 E CA -0.005 56.321 56.400 -0.123 0.000 0.914 231 E CB 0.476 30.126 29.700 -0.084 0.000 0.948 231 E HN 0.828 nan 8.360 nan 0.000 0.444 232 T N 4.256 118.794 114.554 -0.026 0.000 2.866 232 T HA 0.013 4.361 4.350 -0.003 0.000 0.293 232 T C 0.401 175.157 174.700 0.093 0.000 1.005 232 T CA 0.425 62.568 62.100 0.071 0.000 1.162 232 T CB -0.049 68.862 68.868 0.072 0.000 0.968 232 T HN 0.419 nan 8.240 nan 0.000 0.530 233 R N 2.682 123.281 120.500 0.165 0.000 2.807 233 R HA 0.667 5.005 4.340 -0.003 0.000 0.276 233 R C -3.350 173.099 176.300 0.248 0.000 0.979 233 R CA -2.665 53.538 56.100 0.172 0.000 0.928 233 R CB 1.078 31.442 30.300 0.106 0.000 1.191 233 R HN 0.231 nan 8.270 nan 0.000 0.471 234 P HA 0.149 nan 4.420 nan 0.000 0.285 234 P C -0.134 177.117 177.300 -0.083 0.000 1.259 234 P CA -0.342 62.723 63.100 -0.058 0.000 0.794 234 P CB 1.585 33.257 31.700 -0.048 0.000 0.940 235 A N 3.075 125.790 122.820 -0.174 0.000 2.066 235 A HA 0.283 4.602 4.320 -0.003 0.000 0.218 235 A C 1.653 179.184 177.584 -0.089 0.000 1.157 235 A CA 1.510 53.491 52.037 -0.094 0.000 0.670 235 A CB -1.319 17.616 19.000 -0.108 0.000 0.804 235 A HN 0.694 nan 8.150 nan 0.000 0.453 236 G N -0.321 108.399 108.800 -0.133 0.000 2.201 236 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.212 236 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.212 236 G C 0.218 175.058 174.900 -0.101 0.000 0.994 236 G CA 0.721 45.764 45.100 -0.095 0.000 0.644 236 G HN 0.847 nan 8.290 nan 0.000 0.508 237 D N -0.334 119.989 120.400 -0.128 0.000 2.538 237 D HA 0.452 5.090 4.640 -0.003 0.000 0.231 237 D C 1.591 177.813 176.300 -0.130 0.000 1.229 237 D CA 0.365 54.302 54.000 -0.105 0.000 0.828 237 D CB -0.252 40.498 40.800 -0.083 0.000 1.035 237 D HN 1.517 nan 8.370 nan 0.000 0.495 238 G N 0.237 108.924 108.800 -0.188 0.000 2.199 238 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.254 238 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.254 238 G C 0.498 175.217 174.900 -0.301 0.000 0.982 238 G CA 0.546 45.526 45.100 -0.201 0.000 0.632 238 G HN 0.854 nan 8.290 nan 0.000 0.529 239 T N -1.464 112.870 114.554 -0.366 0.000 2.936 239 T HA 0.802 5.150 4.350 -0.003 0.000 0.282 239 T C -0.118 174.117 174.700 -0.776 0.000 1.003 239 T CA -0.790 61.084 62.100 -0.377 0.000 1.005 239 T CB 2.095 70.863 68.868 -0.166 0.000 1.097 239 T HN 0.403 nan 8.240 nan 0.000 0.532 240 F N -0.150 119.531 119.950 -0.448 0.000 2.575 240 F HA 0.637 5.162 4.527 -0.003 0.000 0.330 240 F C 0.539 175.796 175.800 -0.905 0.000 1.056 240 F CA -0.997 56.628 58.000 -0.625 0.000 0.964 240 F CB 2.168 40.824 39.000 -0.572 0.000 1.258 240 F HN 0.586 nan 8.300 nan 0.000 0.484 241 Q N 0.705 120.442 119.800 -0.105 0.000 2.484 241 Q HA 0.684 5.022 4.340 -0.003 0.000 0.285 241 Q C -1.505 174.756 176.000 0.436 0.000 1.097 241 Q CA -1.389 54.569 55.803 0.259 0.000 0.802 241 Q CB 3.741 32.663 28.738 0.308 0.000 1.444 241 Q HN 0.554 nan 8.270 nan 0.000 0.429 242 K N 0.962 121.653 120.400 0.485 0.000 2.598 242 K HA 0.413 4.732 4.320 -0.003 0.000 0.271 242 K C -2.048 174.634 176.600 0.137 0.000 0.947 242 K CA -0.571 55.839 56.287 0.205 0.000 0.854 242 K CB 1.753 34.373 32.500 0.200 0.000 1.401 242 K HN 0.774 nan 8.250 nan 0.000 0.415 243 W N 0.965 122.165 121.300 -0.167 0.000 3.047 243 W HA 0.846 5.504 4.660 -0.003 0.000 0.341 243 W C -1.957 174.434 176.519 -0.213 0.000 1.225 243 W CA -1.134 55.982 57.345 -0.382 0.000 1.150 243 W CB 1.458 30.275 29.460 -1.073 0.000 1.470 243 W HN 0.698 nan 8.180 nan 0.000 0.578 244 A N 1.250 124.313 122.820 0.405 0.000 2.429 244 A HA 0.761 5.079 4.320 -0.003 0.000 0.289 244 A C -1.450 176.535 177.584 0.669 0.000 1.043 244 A CA -0.419 51.879 52.037 0.435 0.000 0.722 244 A CB 0.977 20.131 19.000 0.256 0.000 1.243 244 A HN 1.273 nan 8.150 nan 0.000 0.415 245 A N 1.581 124.713 122.820 0.520 0.000 2.350 245 A HA 0.857 5.176 4.320 -0.003 0.000 0.324 245 A C -0.272 177.254 177.584 -0.097 0.000 1.118 245 A CA -0.282 51.861 52.037 0.177 0.000 0.783 245 A CB 1.287 20.329 19.000 0.070 0.000 1.236 245 A HN 2.113 nan 8.150 nan 0.000 0.457 246 V N 0.011 119.623 119.914 -0.504 0.000 2.735 246 V HA 0.745 4.863 4.120 -0.003 0.000 0.310 246 V C -0.397 175.393 176.094 -0.506 0.000 1.061 246 V CA -0.871 61.114 62.300 -0.525 0.000 0.913 246 V CB 1.327 32.676 31.823 -0.790 0.000 1.005 246 V HN 0.605 nan 8.190 nan 0.000 0.428 247 V N 4.883 124.595 119.914 -0.338 0.000 2.385 247 V HA 0.479 4.597 4.120 -0.003 0.000 0.269 247 V C 0.402 176.284 176.094 -0.353 0.000 1.043 247 V CA -0.047 62.064 62.300 -0.315 0.000 0.906 247 V CB 1.086 32.800 31.823 -0.182 0.000 0.995 247 V HN 1.027 nan 8.190 nan 0.000 0.467 248 V N 4.581 124.216 119.914 -0.465 0.000 2.581 248 V HA 0.731 4.849 4.120 -0.003 0.000 0.303 248 V C -2.664 173.299 176.094 -0.219 0.000 1.041 248 V CA -2.849 59.180 62.300 -0.452 0.000 0.907 248 V CB 1.803 33.118 31.823 -0.846 0.000 0.994 248 V HN 0.645 nan 8.190 nan 0.000 0.442 249 P HA 0.205 nan 4.420 nan 0.000 0.268 249 P C -0.051 177.244 177.300 -0.009 0.000 1.204 249 P CA 0.274 63.367 63.100 -0.011 0.000 0.768 249 P CB 0.511 32.232 31.700 0.034 0.000 0.842 250 S N 2.221 117.928 115.700 0.012 0.000 2.575 250 S HA 0.290 4.758 4.470 -0.003 0.000 0.295 250 S C 1.558 176.186 174.600 0.046 0.000 1.267 250 S CA 1.368 59.583 58.200 0.026 0.000 1.074 250 S CB -0.773 62.448 63.200 0.035 0.000 0.829 250 S HN 0.891 nan 8.310 nan 0.000 0.497 251 G N 3.144 111.978 108.800 0.057 0.000 2.218 251 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.216 251 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.216 251 G C 0.430 175.386 174.900 0.095 0.000 0.994 251 G CA 0.090 45.233 45.100 0.071 0.000 0.637 251 G HN 0.634 nan 8.290 nan 0.000 0.505 252 Q N -0.154 119.711 119.800 0.108 0.000 2.247 252 Q HA 0.283 4.621 4.340 -0.003 0.000 0.204 252 Q C 1.757 177.910 176.000 0.255 0.000 0.872 252 Q CA 0.215 56.123 55.803 0.176 0.000 0.951 252 Q CB 0.309 29.182 28.738 0.225 0.000 1.099 252 Q HN 0.538 nan 8.270 nan 0.000 0.501 253 E N 1.368 121.673 120.200 0.176 0.000 2.114 253 E HA -0.242 4.106 4.350 -0.003 0.000 0.199 253 E C 1.593 178.402 176.600 0.349 0.000 1.008 253 E CA 1.328 57.851 56.400 0.204 0.000 0.810 253 E CB 0.022 29.844 29.700 0.204 0.000 0.739 253 E HN 0.284 nan 8.360 nan 0.000 0.456 254 Q N -0.212 119.761 119.800 0.289 0.000 2.437 254 Q HA -0.064 4.274 4.340 -0.003 0.000 0.210 254 Q C 1.653 177.789 176.000 0.227 0.000 0.972 254 Q CA 0.597 56.552 55.803 0.252 0.000 0.903 254 Q CB 0.055 28.898 28.738 0.174 0.000 0.967 254 Q HN 0.252 nan 8.270 nan 0.000 0.486 255 R N -1.026 119.615 120.500 0.235 0.000 2.276 255 R HA 0.002 4.340 4.340 -0.003 0.000 0.203 255 R C -0.077 176.233 176.300 0.016 0.000 1.017 255 R CA 0.357 56.505 56.100 0.080 0.000 1.010 255 R CB 0.282 30.560 30.300 -0.037 0.000 0.900 255 R HN 0.137 nan 8.270 nan 0.000 0.469 256 Y N 0.173 120.581 120.300 0.181 0.000 2.387 256 Y HA 0.242 4.791 4.550 -0.003 0.000 0.336 256 Y C 0.507 176.655 175.900 0.414 0.000 1.067 256 Y CA -0.671 57.599 58.100 0.283 0.000 1.114 256 Y CB 1.999 40.581 38.460 0.203 0.000 1.208 256 Y HN -0.125 nan 8.280 nan 0.000 0.458 257 T N -0.979 113.917 114.554 0.570 0.000 2.912 257 T HA 0.444 4.792 4.350 -0.003 0.000 0.299 257 T C -1.194 173.566 174.700 0.098 0.000 1.052 257 T CA -0.860 61.445 62.100 0.341 0.000 0.996 257 T CB 1.141 70.119 68.868 0.184 0.000 1.070 257 T HN 0.766 nan 8.240 nan 0.000 0.465 258 c N 2.970 121.359 118.600 -0.352 0.000 2.319 258 c HA 0.706 5.274 4.570 -0.003 0.000 0.335 258 c C -0.348 173.584 174.090 -0.262 0.000 1.274 258 c CA -0.315 55.576 56.329 -0.729 0.000 1.806 258 c CB -0.877 40.934 42.510 -1.164 0.000 2.329 258 c HN 1.117 nan 8.230 nan 0.000 0.524 259 H N 3.512 122.417 119.070 -0.275 0.000 2.551 259 H HA 0.646 5.201 4.556 -0.003 0.000 0.321 259 H C -0.913 174.326 175.328 -0.148 0.000 1.028 259 H CA -0.225 55.732 56.048 -0.151 0.000 1.215 259 H CB 1.208 30.916 29.762 -0.090 0.000 1.414 259 H HN 0.553 nan 8.280 nan 0.000 0.480 260 V N 6.063 125.751 119.914 -0.378 0.000 2.384 260 V HA 0.289 4.407 4.120 -0.003 0.000 0.287 260 V C -0.343 175.593 176.094 -0.264 0.000 1.020 260 V CA -0.738 61.409 62.300 -0.256 0.000 0.850 260 V CB 1.400 33.102 31.823 -0.202 0.000 0.987 260 V HN 0.794 nan 8.190 nan 0.000 0.436 261 Q N 4.129 123.846 119.800 -0.138 0.000 2.322 261 Q HA 0.565 4.904 4.340 -0.003 0.000 0.265 261 Q C -1.061 174.921 176.000 -0.030 0.000 0.985 261 Q CA -0.498 55.259 55.803 -0.077 0.000 0.849 261 Q CB 2.344 31.073 28.738 -0.016 0.000 1.274 261 Q HN 0.804 nan 8.270 nan 0.000 0.449 262 H N 1.229 120.223 119.070 -0.127 0.000 3.046 262 H HA 0.024 4.579 4.556 -0.003 0.000 0.363 262 H C 0.066 175.358 175.328 -0.061 0.000 1.203 262 H CA -0.172 55.806 56.048 -0.118 0.000 1.169 262 H CB 2.022 31.687 29.762 -0.161 0.000 1.851 262 H HN 0.891 nan 8.280 nan 0.000 0.546 263 E N 2.420 122.403 120.200 -0.361 0.000 2.130 263 E HA -0.132 4.216 4.350 -0.003 0.000 0.196 263 E C 1.387 178.033 176.600 0.077 0.000 0.998 263 E CA 1.709 58.023 56.400 -0.144 0.000 0.806 263 E CB -0.356 29.208 29.700 -0.227 0.000 0.738 263 E HN 0.767 nan 8.360 nan 0.000 0.459 264 G N 0.520 109.527 108.800 0.344 0.000 2.679 264 G HA2 -0.000 3.958 3.960 -0.003 0.000 0.212 264 G HA3 -0.000 3.958 3.960 -0.003 0.000 0.212 264 G C 0.467 175.458 174.900 0.153 0.000 1.137 264 G CA 0.001 45.263 45.100 0.270 0.000 0.787 264 G HN 0.119 nan 8.290 nan 0.000 0.534 265 L N 0.579 121.880 121.223 0.129 0.000 2.287 265 L HA 0.304 4.642 4.340 -0.003 0.000 0.287 265 L C -1.365 175.524 176.870 0.031 0.000 1.022 265 L CA -1.920 52.953 54.840 0.055 0.000 0.814 265 L CB 2.250 44.324 42.059 0.024 0.000 1.217 265 L HN -0.114 nan 8.230 nan 0.000 0.420 266 P HA -0.119 nan 4.420 nan 0.000 0.216 266 P C -0.157 177.148 177.300 0.007 0.000 1.150 266 P CA 1.212 64.321 63.100 0.016 0.000 0.837 266 P CB 0.227 31.935 31.700 0.015 0.000 0.786 267 K N -0.920 119.479 120.400 -0.001 0.000 2.482 267 K HA 0.365 4.683 4.320 -0.003 0.000 0.251 267 K C -2.753 173.824 176.600 -0.038 0.000 0.936 267 K CA -2.772 53.511 56.287 -0.007 0.000 0.791 267 K CB 1.206 33.705 32.500 -0.002 0.000 1.213 267 K HN -0.224 nan 8.250 nan 0.000 0.428 268 P HA -0.048 nan 4.420 nan 0.000 0.265 268 P C -0.647 176.499 177.300 -0.258 0.000 1.187 268 P CA 0.225 63.212 63.100 -0.188 0.000 0.766 268 P CB 0.440 32.049 31.700 -0.151 0.000 0.820 269 L N 2.310 123.341 121.223 -0.320 0.000 2.399 269 L HA 0.394 4.732 4.340 -0.003 0.000 0.266 269 L C 0.904 177.602 176.870 -0.286 0.000 1.114 269 L CA -0.085 54.619 54.840 -0.227 0.000 0.804 269 L CB 0.799 42.768 42.059 -0.150 0.000 1.146 269 L HN 0.307 nan 8.230 nan 0.000 0.451 270 T N 3.264 117.747 114.554 -0.117 0.000 2.864 270 T HA 0.543 4.891 4.350 -0.003 0.000 0.299 270 T C -0.537 174.154 174.700 -0.014 0.000 1.011 270 T CA -0.413 61.667 62.100 -0.034 0.000 0.975 270 T CB 0.920 69.827 68.868 0.064 0.000 0.962 270 T HN 0.123 nan 8.240 nan 0.000 0.448 271 L N 3.221 124.423 121.223 -0.034 0.000 2.322 271 L HA 0.682 5.020 4.340 -0.003 0.000 0.279 271 L C 0.327 177.250 176.870 0.088 0.000 1.036 271 L CA -0.452 54.393 54.840 0.009 0.000 0.807 271 L CB 1.370 43.418 42.059 -0.018 0.000 1.226 271 L HN 0.390 nan 8.230 nan 0.000 0.433 272 R N 2.201 122.788 120.500 0.146 0.000 2.574 272 R HA 0.192 4.530 4.340 -0.003 0.000 0.288 272 R C -1.417 175.048 176.300 0.275 0.000 1.004 272 R CA -0.677 55.569 56.100 0.243 0.000 0.895 272 R CB 1.402 31.808 30.300 0.176 0.000 1.191 272 R HN 0.724 nan 8.270 nan 0.000 0.444 273 W N 7.094 128.527 121.300 0.220 0.000 2.724 273 W HA 0.067 4.726 4.660 -0.003 0.000 0.347 273 W C -0.793 175.795 176.519 0.115 0.000 1.338 273 W CA 0.638 58.088 57.345 0.175 0.000 1.450 273 W CB 0.186 29.771 29.460 0.208 0.000 1.534 273 W HN 0.758 nan 8.180 nan 0.000 0.508 274 E N 0.000 120.023 120.200 -0.295 0.000 2.725 274 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 274 E CA 0.000 56.286 56.400 -0.191 0.000 0.976 274 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440