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 3d3v_1_A DATA FIRST_RESID 1 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.842 174.900 -0.096 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.031 0.000 0.502 2 S N 0.747 116.365 115.700 -0.137 0.000 2.576 2 S HA 0.539 5.008 4.470 -0.002 0.000 0.272 2 S C -0.438 173.912 174.600 -0.416 0.000 1.352 2 S CA 0.063 58.175 58.200 -0.145 0.000 1.021 2 S CB 0.199 63.350 63.200 -0.083 0.000 0.887 2 S HN 0.504 nan 8.310 nan 0.000 0.542 3 H N -0.385 118.688 119.070 0.004 0.000 2.977 3 H HA 0.656 5.211 4.556 -0.002 0.000 0.350 3 H C -0.604 174.723 175.328 -0.003 0.000 1.238 3 H CA -0.631 55.403 56.048 -0.024 0.000 1.124 3 H CB 1.938 31.619 29.762 -0.135 0.000 1.866 3 H HN 0.727 nan 8.280 nan 0.000 0.550 4 S N 0.546 116.352 115.700 0.178 0.000 2.596 4 S HA 0.587 5.056 4.470 -0.002 0.000 0.270 4 S C -0.925 173.804 174.600 0.214 0.000 1.155 4 S CA -0.984 57.319 58.200 0.173 0.000 0.827 4 S CB 2.731 66.052 63.200 0.202 0.000 1.130 4 S HN 0.587 nan 8.310 nan 0.000 0.467 5 M N 1.537 121.286 119.600 0.248 0.000 2.327 5 M HA 0.640 5.119 4.480 -0.002 0.000 0.298 5 M C -1.568 174.926 176.300 0.323 0.000 1.065 5 M CA -0.285 55.201 55.300 0.311 0.000 0.916 5 M CB 1.707 34.518 32.600 0.352 0.000 1.630 5 M HN 0.870 nan 8.290 nan 0.000 0.442 6 R N 3.205 123.850 120.500 0.241 0.000 2.604 6 R HA 0.442 4.781 4.340 -0.002 0.000 0.281 6 R C -2.147 174.042 176.300 -0.186 0.000 1.020 6 R CA -0.692 55.447 56.100 0.065 0.000 0.899 6 R CB 2.305 32.550 30.300 -0.091 0.000 1.205 6 R HN 0.665 nan 8.270 nan 0.000 0.450 7 Y N 1.948 122.068 120.300 -0.301 0.000 2.335 7 Y HA 0.437 4.985 4.550 -0.002 0.000 0.338 7 Y C -0.527 174.893 175.900 -0.800 0.000 0.977 7 Y CA -0.473 57.340 58.100 -0.479 0.000 1.114 7 Y CB 1.282 39.443 38.460 -0.498 0.000 1.182 7 Y HN 0.379 nan 8.280 nan 0.000 0.463 8 F N 3.721 123.477 119.950 -0.323 0.000 2.458 8 F HA 0.584 5.110 4.527 -0.001 0.000 0.336 8 F C -0.951 174.498 175.800 -0.585 0.000 1.114 8 F CA -1.071 56.760 58.000 -0.282 0.000 0.987 8 F CB 1.030 39.952 39.000 -0.130 0.000 1.130 8 F HN 0.226 nan 8.300 nan 0.000 0.458 9 F N 0.714 120.682 119.950 0.029 0.000 2.518 9 F HA 0.601 5.127 4.527 -0.002 0.000 0.323 9 F C -0.236 175.441 175.800 -0.205 0.000 1.129 9 F CA -0.725 57.178 58.000 -0.162 0.000 0.920 9 F CB 2.438 41.416 39.000 -0.037 0.000 1.160 9 F HN 0.259 nan 8.300 nan 0.000 0.440 10 T N 1.448 115.901 114.554 -0.169 0.000 2.879 10 T HA 0.434 4.783 4.350 -0.002 0.000 0.290 10 T C -0.961 173.706 174.700 -0.055 0.000 0.993 10 T CA -0.812 61.234 62.100 -0.091 0.000 0.975 10 T CB 1.725 70.548 68.868 -0.076 0.000 0.981 10 T HN 0.454 nan 8.240 nan 0.000 0.439 11 S N 2.126 117.860 115.700 0.057 0.000 2.519 11 S HA 0.727 5.196 4.470 -0.002 0.000 0.309 11 S C -0.826 173.867 174.600 0.155 0.000 1.100 11 S CA -0.622 57.702 58.200 0.206 0.000 1.059 11 S CB 1.081 64.463 63.200 0.304 0.000 1.008 11 S HN 0.685 nan 8.310 nan 0.000 0.478 12 V N 5.348 125.344 119.914 0.138 0.000 2.531 12 V HA 0.830 4.948 4.120 -0.002 0.000 0.301 12 V C -0.249 175.908 176.094 0.104 0.000 1.034 12 V CA -0.454 61.905 62.300 0.098 0.000 0.865 12 V CB 1.779 33.629 31.823 0.045 0.000 0.995 12 V HN 0.967 nan 8.190 nan 0.000 0.424 13 S N 6.576 122.343 115.700 0.112 0.000 2.586 13 S HA 0.629 5.098 4.470 -0.002 0.000 0.274 13 S C -0.135 174.507 174.600 0.069 0.000 1.281 13 S CA -0.788 57.477 58.200 0.107 0.000 1.035 13 S CB 1.217 64.501 63.200 0.141 0.000 0.962 13 S HN 0.864 nan 8.310 nan 0.000 0.512 14 R N 1.829 122.365 120.500 0.060 0.000 2.587 14 R HA 0.319 4.658 4.340 -0.002 0.000 0.283 14 R C -2.793 173.528 176.300 0.035 0.000 1.472 14 R CA -1.846 54.277 56.100 0.038 0.000 1.578 14 R CB 0.769 31.089 30.300 0.034 0.000 1.130 14 R HN 0.558 nan 8.270 nan 0.000 0.602 15 P HA -0.090 nan 4.420 nan 0.000 0.261 15 P C 0.920 178.234 177.300 0.023 0.000 1.183 15 P CA 1.172 64.293 63.100 0.034 0.000 0.761 15 P CB 0.806 32.525 31.700 0.032 0.000 0.785 16 G N 4.007 112.821 108.800 0.023 0.000 2.245 16 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.264 16 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.264 16 G C 0.778 175.687 174.900 0.015 0.000 0.985 16 G CA 0.040 45.150 45.100 0.017 0.000 0.625 16 G HN 0.577 nan 8.290 nan 0.000 0.536 17 R N 0.055 120.566 120.500 0.018 0.000 2.700 17 R HA 0.490 4.828 4.340 -0.002 0.000 0.399 17 R C 1.404 177.717 176.300 0.022 0.000 1.115 17 R CA 0.631 56.741 56.100 0.017 0.000 1.058 17 R CB 0.491 30.799 30.300 0.013 0.000 1.389 17 R HN 1.342 nan 8.270 nan 0.000 0.582 18 G N 1.056 109.871 108.800 0.025 0.000 2.520 18 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.248 18 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.248 18 G C -0.681 174.242 174.900 0.037 0.000 1.161 18 G CA -0.590 44.527 45.100 0.028 0.000 0.946 18 G HN 0.227 nan 8.290 nan 0.000 0.565 19 E N 2.938 123.163 120.200 0.042 0.000 2.338 19 E HA 0.394 4.743 4.350 -0.002 0.000 0.272 19 E C -1.754 174.888 176.600 0.070 0.000 1.029 19 E CA -1.253 55.179 56.400 0.054 0.000 0.872 19 E CB 0.797 30.531 29.700 0.056 0.000 1.015 19 E HN 0.410 nan 8.360 nan 0.000 0.417 20 P HA -0.050 nan 4.420 nan 0.000 0.267 20 P C 0.051 177.433 177.300 0.137 0.000 1.201 20 P CA 0.157 63.324 63.100 0.111 0.000 0.775 20 P CB 0.719 32.499 31.700 0.135 0.000 0.854 21 R N 1.323 121.904 120.500 0.136 0.000 2.531 21 R HA 0.451 4.790 4.340 -0.002 0.000 0.273 21 R C -1.222 175.240 176.300 0.270 0.000 1.070 21 R CA -0.354 55.835 56.100 0.148 0.000 1.112 21 R CB 0.232 30.579 30.300 0.077 0.000 1.049 21 R HN 0.407 nan 8.270 nan 0.000 0.508 22 F N 5.369 125.378 119.950 0.098 0.000 2.585 22 F HA 0.482 5.008 4.527 -0.002 0.000 0.319 22 F C -1.424 174.474 175.800 0.163 0.000 1.165 22 F CA -0.850 57.240 58.000 0.149 0.000 0.949 22 F CB 1.163 40.315 39.000 0.253 0.000 1.218 22 F HN 0.308 nan 8.300 nan 0.000 0.453 23 I N 5.382 125.696 120.570 -0.428 0.000 2.509 23 I HA 0.788 4.956 4.170 -0.002 0.000 0.293 23 I C -0.577 175.192 176.117 -0.579 0.000 1.020 23 I CA -0.999 60.087 61.300 -0.356 0.000 1.088 23 I CB 1.794 39.676 38.000 -0.198 0.000 1.267 23 I HN 0.729 nan 8.210 nan 0.000 0.430 24 A N 5.192 127.790 122.820 -0.370 0.000 2.413 24 A HA 0.907 5.226 4.320 -0.002 0.000 0.307 24 A C -1.378 176.051 177.584 -0.259 0.000 1.087 24 A CA -0.692 51.090 52.037 -0.425 0.000 0.750 24 A CB 2.368 21.201 19.000 -0.278 0.000 1.296 24 A HN 0.510 nan 8.150 nan 0.000 0.423 25 V N 0.247 119.982 119.914 -0.297 0.000 3.000 25 V HA 0.762 4.880 4.120 -0.002 0.000 0.300 25 V C -0.183 175.763 176.094 -0.246 0.000 1.251 25 V CA 0.390 62.560 62.300 -0.216 0.000 0.972 25 V CB 2.241 33.982 31.823 -0.137 0.000 1.065 25 V HN 1.671 nan 8.190 nan 0.000 0.431 26 G N 4.182 112.664 108.800 -0.530 0.000 2.478 26 G HA2 0.671 4.629 3.960 -0.002 0.000 0.317 26 G HA3 0.671 4.629 3.960 -0.002 0.000 0.317 26 G C -1.867 172.628 174.900 -0.675 0.000 1.259 26 G CA -0.357 44.159 45.100 -0.973 0.000 0.933 26 G HN 0.602 nan 8.290 nan 0.000 0.478 27 Y N 0.750 120.984 120.300 -0.108 0.000 2.468 27 Y HA 0.604 5.153 4.550 -0.002 0.000 0.342 27 Y C -0.023 176.161 175.900 0.473 0.000 1.021 27 Y CA -0.734 57.538 58.100 0.287 0.000 1.079 27 Y CB 2.962 41.607 38.460 0.308 0.000 1.226 27 Y HN 0.356 nan 8.280 nan 0.000 0.460 28 V N 3.611 123.900 119.914 0.626 0.000 2.525 28 V HA 0.284 4.403 4.120 -0.002 0.000 0.299 28 V C -0.455 175.882 176.094 0.406 0.000 1.034 28 V CA -0.896 61.642 62.300 0.396 0.000 0.863 28 V CB 1.224 33.167 31.823 0.201 0.000 0.999 28 V HN 0.980 nan 8.190 nan 0.000 0.423 29 D N 2.933 123.534 120.400 0.335 0.000 3.574 29 D HA -0.245 4.394 4.640 -0.002 0.000 0.153 29 D C 0.595 177.109 176.300 0.358 0.000 0.965 29 D CA 1.806 55.985 54.000 0.298 0.000 1.047 29 D CB -0.274 40.718 40.800 0.320 0.000 0.492 29 D HN 0.707 nan 8.370 nan 0.000 0.492 30 D N 0.426 121.067 120.400 0.402 0.000 2.615 30 D HA 0.197 4.835 4.640 -0.002 0.000 0.236 30 D C -0.605 176.152 176.300 0.761 0.000 1.233 30 D CA 0.272 54.566 54.000 0.491 0.000 0.829 30 D CB 0.140 41.104 40.800 0.273 0.000 1.024 30 D HN 0.031 nan 8.370 nan 0.000 0.490 31 T N 0.841 115.815 114.554 0.700 0.000 2.809 31 T HA 0.142 4.491 4.350 -0.002 0.000 0.296 31 T C 0.067 174.926 174.700 0.265 0.000 1.015 31 T CA -0.508 61.882 62.100 0.484 0.000 0.954 31 T CB 2.245 71.387 68.868 0.456 0.000 0.950 31 T HN 0.033 nan 8.240 nan 0.000 0.450 32 Q N 3.103 122.812 119.800 -0.152 0.000 2.300 32 Q HA 0.136 4.475 4.340 -0.002 0.000 0.280 32 Q C -0.068 175.837 176.000 -0.158 0.000 1.033 32 Q CA 0.163 55.631 55.803 -0.559 0.000 0.903 32 Q CB 0.271 28.661 28.738 -0.579 0.000 1.195 32 Q HN 0.828 nan 8.270 nan 0.000 0.386 33 F N 3.082 122.845 119.950 -0.311 0.000 2.667 33 F HA 0.289 4.815 4.527 -0.002 0.000 0.288 33 F C -0.295 175.344 175.800 -0.268 0.000 1.086 33 F CA -0.232 57.549 58.000 -0.366 0.000 1.297 33 F CB 0.244 38.930 39.000 -0.524 0.000 1.059 33 F HN 0.202 nan 8.300 nan 0.000 0.624 34 V N 0.566 120.051 119.914 -0.715 0.000 3.078 34 V HA 0.890 5.009 4.120 -0.002 0.000 0.311 34 V C -0.953 174.976 176.094 -0.275 0.000 1.138 34 V CA -1.158 60.949 62.300 -0.321 0.000 1.007 34 V CB 1.849 33.576 31.823 -0.159 0.000 1.045 34 V HN 0.574 nan 8.190 nan 0.000 0.432 35 R N 1.540 121.979 120.500 -0.102 0.000 2.774 35 R HA 0.868 5.207 4.340 -0.002 0.000 0.272 35 R C -1.793 174.556 176.300 0.082 0.000 1.000 35 R CA -0.633 55.425 56.100 -0.071 0.000 0.906 35 R CB 1.859 32.087 30.300 -0.119 0.000 1.227 35 R HN 0.965 nan 8.270 nan 0.000 0.468 36 F N 1.169 121.077 119.950 -0.070 0.000 2.574 36 F HA 0.522 5.048 4.527 -0.002 0.000 0.313 36 F C -1.747 174.032 175.800 -0.034 0.000 1.130 36 F CA -0.625 57.372 58.000 -0.004 0.000 0.936 36 F CB 2.365 41.416 39.000 0.086 0.000 1.219 36 F HN 0.702 nan 8.300 nan 0.000 0.445 37 D N 2.770 122.813 120.400 -0.596 0.000 2.787 37 D HA 0.177 4.816 4.640 -0.002 0.000 0.246 37 D C 0.512 176.387 176.300 -0.709 0.000 1.150 37 D CA -0.074 53.668 54.000 -0.430 0.000 0.864 37 D CB 2.373 43.019 40.800 -0.256 0.000 1.481 37 D HN 0.580 nan 8.370 nan 0.000 0.509 38 S N 2.254 117.744 115.700 -0.350 0.000 2.528 38 S HA -0.140 4.329 4.470 -0.002 0.000 0.244 38 S C 0.649 175.171 174.600 -0.130 0.000 0.982 38 S CA 1.021 59.128 58.200 -0.156 0.000 0.953 38 S CB 0.057 63.356 63.200 0.165 0.000 0.754 38 S HN 0.423 nan 8.310 nan 0.000 0.529 39 D N 0.995 121.300 120.400 -0.158 0.000 2.455 39 D HA 0.462 5.101 4.640 -0.002 0.000 0.228 39 D C 0.888 177.120 176.300 -0.113 0.000 1.070 39 D CA 0.584 54.526 54.000 -0.097 0.000 0.881 39 D CB 0.300 41.056 40.800 -0.074 0.000 1.087 39 D HN 0.538 nan 8.370 nan 0.000 0.498 40 A N 0.555 123.274 122.820 -0.168 0.000 2.313 40 A HA 0.618 4.937 4.320 -0.002 0.000 0.261 40 A C 1.611 179.120 177.584 -0.126 0.000 1.090 40 A CA 0.229 52.180 52.037 -0.144 0.000 0.807 40 A CB 0.379 19.280 19.000 -0.166 0.000 1.055 40 A HN 0.140 nan 8.150 nan 0.000 0.492 41 A N 0.972 123.737 122.820 -0.092 0.000 1.859 41 A HA -0.198 4.120 4.320 -0.002 0.000 0.218 41 A C 2.583 180.134 177.584 -0.056 0.000 1.209 41 A CA 3.352 55.351 52.037 -0.064 0.000 0.639 41 A CB -1.595 17.371 19.000 -0.057 0.000 0.835 41 A HN 1.871 nan 8.150 nan 0.000 0.450 42 S N -2.074 113.589 115.700 -0.062 0.000 2.359 42 S HA -0.230 4.238 4.470 -0.002 0.000 0.224 42 S C 1.167 175.773 174.600 0.010 0.000 1.035 42 S CA 1.977 60.158 58.200 -0.031 0.000 1.018 42 S CB -0.353 62.822 63.200 -0.042 0.000 0.876 42 S HN 0.934 nan 8.310 nan 0.000 0.448 43 Q N 0.123 119.920 119.800 -0.007 0.000 2.506 43 Q HA -0.129 4.210 4.340 -0.002 0.000 0.268 43 Q C -0.322 175.875 176.000 0.328 0.000 1.002 43 Q CA 0.815 56.685 55.803 0.111 0.000 1.052 43 Q CB -1.565 27.246 28.738 0.120 0.000 1.383 43 Q HN 0.841 nan 8.270 nan 0.000 0.537 44 R N -0.822 119.833 120.500 0.258 0.000 2.923 44 R HA 0.665 5.003 4.340 -0.002 0.000 0.252 44 R C -0.258 176.317 176.300 0.459 0.000 1.130 44 R CA -1.323 54.975 56.100 0.330 0.000 1.043 44 R CB 0.482 30.883 30.300 0.168 0.000 1.205 44 R HN 0.174 nan 8.270 nan 0.000 0.495 45 M N 2.119 121.953 119.600 0.390 0.000 2.188 45 M HA 0.098 4.577 4.480 -0.002 0.000 0.354 45 M C -0.877 175.573 176.300 0.251 0.000 1.342 45 M CA 0.676 56.203 55.300 0.379 0.000 1.117 45 M CB 0.390 33.222 32.600 0.387 0.000 1.670 45 M HN 0.389 nan 8.290 nan 0.000 0.466 46 E N 6.546 126.803 120.200 0.096 0.000 2.207 46 E HA 0.558 4.907 4.350 -0.002 0.000 0.270 46 E C -2.548 173.966 176.600 -0.144 0.000 0.927 46 E CA -2.199 54.103 56.400 -0.164 0.000 0.799 46 E CB 0.721 30.337 29.700 -0.141 0.000 1.172 46 E HN 0.454 nan 8.360 nan 0.000 0.404 47 P HA 0.102 nan 4.420 nan 0.000 0.272 47 P C -0.171 177.051 177.300 -0.131 0.000 1.223 47 P CA -0.279 62.758 63.100 -0.104 0.000 0.784 47 P CB 1.020 32.609 31.700 -0.184 0.000 0.923 48 R N 0.007 120.423 120.500 -0.140 0.000 2.541 48 R HA 0.449 4.788 4.340 -0.002 0.000 0.332 48 R C -0.004 176.176 176.300 -0.200 0.000 0.951 48 R CA -0.103 55.895 56.100 -0.171 0.000 1.136 48 R CB 1.043 31.231 30.300 -0.186 0.000 1.449 48 R HN 0.571 nan 8.270 nan 0.000 0.531 49 A N 0.921 123.556 122.820 -0.308 0.000 2.475 49 A HA 0.612 4.931 4.320 -0.002 0.000 0.301 49 A C -2.265 175.044 177.584 -0.458 0.000 1.059 49 A CA -1.256 50.517 52.037 -0.439 0.000 0.710 49 A CB 1.813 20.315 19.000 -0.829 0.000 1.288 49 A HN -0.199 nan 8.150 nan 0.000 0.408 50 P HA -0.080 nan 4.420 nan 0.000 0.222 50 P C 0.855 178.135 177.300 -0.034 0.000 1.147 50 P CA 1.048 64.091 63.100 -0.096 0.000 0.790 50 P CB 0.029 31.744 31.700 0.025 0.000 0.780 51 W N -1.995 119.322 121.300 0.027 0.000 3.400 51 W HA 0.370 5.029 4.660 -0.002 0.000 0.347 51 W C 0.446 176.980 176.519 0.025 0.000 1.218 51 W CA -0.187 57.169 57.345 0.019 0.000 1.837 51 W CB -0.589 28.867 29.460 -0.006 0.000 1.067 51 W HN -0.072 nan 8.180 nan 0.000 0.701 52 I N 1.133 121.641 120.570 -0.102 0.000 4.526 52 I HA -0.013 4.155 4.170 -0.002 0.000 0.330 52 I C 1.516 177.742 176.117 0.181 0.000 1.323 52 I CA 0.358 61.617 61.300 -0.069 0.000 1.218 52 I CB 0.325 38.094 38.000 -0.385 0.000 1.233 52 I HN -0.056 nan 8.210 nan 0.000 0.430 53 E N 0.897 121.205 120.200 0.179 0.000 2.358 53 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 53 E C 1.507 178.253 176.600 0.245 0.000 1.010 53 E CA 0.489 57.051 56.400 0.270 0.000 0.856 53 E CB -0.058 29.695 29.700 0.088 0.000 0.795 53 E HN 0.632 nan 8.360 nan 0.000 0.504 54 Q N 1.233 121.133 119.800 0.167 0.000 2.515 54 Q HA -0.008 4.331 4.340 -0.002 0.000 0.212 54 Q C 0.215 176.288 176.000 0.122 0.000 0.970 54 Q CA 0.507 56.392 55.803 0.138 0.000 0.941 54 Q CB 0.012 28.821 28.738 0.118 0.000 0.998 54 Q HN 0.057 nan 8.270 nan 0.000 0.518 55 E N 1.600 121.854 120.200 0.091 0.000 2.354 55 E HA 0.242 4.591 4.350 -0.002 0.000 0.269 55 E C 0.217 176.898 176.600 0.134 0.000 1.036 55 E CA 0.277 56.659 56.400 -0.030 0.000 0.876 55 E CB 1.015 30.387 29.700 -0.546 0.000 1.009 55 E HN 0.356 nan 8.360 nan 0.000 0.416 56 G N 2.254 111.137 108.800 0.138 0.000 2.621 56 G HA2 0.165 4.123 3.960 -0.002 0.000 0.271 56 G HA3 0.165 4.123 3.960 -0.002 0.000 0.271 56 G C -1.610 173.465 174.900 0.292 0.000 1.236 56 G CA -0.995 44.232 45.100 0.212 0.000 0.958 56 G HN 0.269 nan 8.290 nan 0.000 0.512 57 P HA -0.177 nan 4.420 nan 0.000 0.216 57 P C 1.883 179.333 177.300 0.250 0.000 1.154 57 P CA 1.723 65.006 63.100 0.304 0.000 0.865 57 P CB 0.180 31.997 31.700 0.195 0.000 0.789 58 E N -0.810 119.499 120.200 0.181 0.000 2.204 58 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 58 E C 2.005 178.665 176.600 0.100 0.000 0.989 58 E CA 1.323 57.802 56.400 0.132 0.000 0.824 58 E CB -1.479 28.291 29.700 0.117 0.000 0.756 58 E HN 0.335 nan 8.360 nan 0.000 0.477 59 Y N 0.208 120.476 120.300 -0.053 0.000 2.200 59 Y HA -0.147 4.402 4.550 -0.002 0.000 0.290 59 Y C 1.903 177.640 175.900 -0.272 0.000 1.137 59 Y CA 2.049 60.008 58.100 -0.234 0.000 1.163 59 Y CB -0.431 37.776 38.460 -0.423 0.000 0.988 59 Y HN -0.023 nan 8.280 nan 0.000 0.518 60 W N 0.563 122.009 121.300 0.243 0.000 2.418 60 W HA -0.122 4.538 4.660 -0.001 0.000 0.292 60 W C 2.066 178.609 176.519 0.039 0.000 1.213 60 W CA 0.913 58.346 57.345 0.146 0.000 1.283 60 W CB -0.357 29.204 29.460 0.169 0.000 1.119 60 W HN 0.021 nan 8.180 nan 0.000 0.542 61 D N -0.351 120.180 120.400 0.218 0.000 2.117 61 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 61 D C 2.358 178.678 176.300 0.033 0.000 0.987 61 D CA 1.841 55.914 54.000 0.122 0.000 0.829 61 D CB -1.079 39.782 40.800 0.102 0.000 0.961 61 D HN 0.205 nan 8.370 nan 0.000 0.460 62 G N 1.030 109.805 108.800 -0.040 0.000 2.434 62 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.214 62 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.214 62 G C 1.482 176.286 174.900 -0.159 0.000 1.202 62 G CA 0.441 45.476 45.100 -0.109 0.000 0.788 62 G HN 0.092 nan 8.290 nan 0.000 0.539 63 E N 0.584 120.616 120.200 -0.280 0.000 2.068 63 E HA -0.189 4.159 4.350 -0.002 0.000 0.207 63 E C 2.723 179.268 176.600 -0.092 0.000 1.032 63 E CA 1.846 58.097 56.400 -0.249 0.000 0.839 63 E CB -1.185 28.298 29.700 -0.362 0.000 0.758 63 E HN 0.359 nan 8.360 nan 0.000 0.457 64 T N 1.081 115.641 114.554 0.010 0.000 2.665 64 T HA -0.224 4.125 4.350 -0.002 0.000 0.268 64 T C 1.948 176.610 174.700 -0.064 0.000 1.035 64 T CA 1.816 63.928 62.100 0.020 0.000 1.151 64 T CB -0.193 68.744 68.868 0.114 0.000 0.862 64 T HN 0.197 nan 8.240 nan 0.000 0.438 65 R N 1.258 121.731 120.500 -0.045 0.000 2.075 65 R HA -0.077 4.262 4.340 -0.002 0.000 0.232 65 R C 2.403 178.665 176.300 -0.063 0.000 1.126 65 R CA 1.227 57.297 56.100 -0.050 0.000 0.963 65 R CB -0.040 30.241 30.300 -0.032 0.000 0.858 65 R HN 0.430 nan 8.270 nan 0.000 0.435 66 K N -0.076 120.285 120.400 -0.065 0.000 2.097 66 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 66 K C 1.956 178.591 176.600 0.059 0.000 1.050 66 K CA 1.053 57.338 56.287 -0.003 0.000 0.938 66 K CB -0.621 31.872 32.500 -0.013 0.000 0.718 66 K HN 0.078 nan 8.250 nan 0.000 0.442 67 V N 2.144 121.997 119.914 -0.101 0.000 2.720 67 V HA -0.182 3.936 4.120 -0.002 0.000 0.256 67 V C 1.869 177.829 176.094 -0.224 0.000 1.082 67 V CA 1.644 63.864 62.300 -0.132 0.000 1.101 67 V CB -0.362 31.328 31.823 -0.222 0.000 0.693 67 V HN 0.314 nan 8.190 nan 0.000 0.479 68 K N -0.239 120.008 120.400 -0.255 0.000 2.228 68 K HA 0.061 4.380 4.320 -0.002 0.000 0.202 68 K C 2.121 178.627 176.600 -0.156 0.000 1.051 68 K CA 1.155 57.300 56.287 -0.236 0.000 0.960 68 K CB -0.220 32.187 32.500 -0.155 0.000 0.743 68 K HN 0.529 nan 8.250 nan 0.000 0.458 69 A N 0.440 123.214 122.820 -0.076 0.000 1.935 69 A HA -0.093 4.226 4.320 -0.002 0.000 0.214 69 A C 1.506 178.998 177.584 -0.154 0.000 1.178 69 A CA 1.011 52.986 52.037 -0.103 0.000 0.640 69 A CB -0.515 18.431 19.000 -0.091 0.000 0.825 69 A HN 0.213 nan 8.150 nan 0.000 0.447 70 H N -0.486 118.484 119.070 -0.166 0.000 2.319 70 H HA -0.115 4.440 4.556 -0.002 0.000 0.299 70 H C 2.611 177.774 175.328 -0.275 0.000 1.092 70 H CA 1.947 57.926 56.048 -0.116 0.000 1.302 70 H CB -0.131 29.639 29.762 0.014 0.000 1.373 70 H HN 0.502 nan 8.280 nan 0.000 0.497 71 S N -0.510 114.860 115.700 -0.550 0.000 2.382 71 S HA -0.175 4.294 4.470 -0.002 0.000 0.228 71 S C 2.087 176.425 174.600 -0.437 0.000 1.027 71 S CA 1.138 58.671 58.200 -1.113 0.000 0.991 71 S CB -0.046 62.703 63.200 -0.751 0.000 0.823 71 S HN 0.411 nan 8.310 nan 0.000 0.469 72 Q N 0.179 119.826 119.800 -0.256 0.000 2.187 72 Q HA -0.062 4.276 4.340 -0.002 0.000 0.199 72 Q C 2.266 178.187 176.000 -0.132 0.000 0.957 72 Q CA 1.691 57.403 55.803 -0.153 0.000 0.857 72 Q CB -0.359 28.308 28.738 -0.118 0.000 0.929 72 Q HN 0.876 nan 8.270 nan 0.000 0.453 73 T N -1.556 112.894 114.554 -0.173 0.000 2.674 73 T HA -0.163 4.186 4.350 -0.002 0.000 0.265 73 T C 1.673 176.274 174.700 -0.166 0.000 1.039 73 T CA 1.205 63.187 62.100 -0.196 0.000 1.150 73 T CB -0.648 68.048 68.868 -0.287 0.000 0.864 73 T HN 0.304 nan 8.240 nan 0.000 0.427 74 H N 1.353 120.399 119.070 -0.039 0.000 2.319 74 H HA -0.044 4.510 4.556 -0.002 0.000 0.297 74 H C 2.659 178.001 175.328 0.023 0.000 1.097 74 H CA 1.904 57.977 56.048 0.042 0.000 1.285 74 H CB -0.336 29.473 29.762 0.079 0.000 1.368 74 H HN 0.329 nan 8.280 nan 0.000 0.495 75 R N 0.953 121.497 120.500 0.073 0.000 2.091 75 R HA -0.114 4.225 4.340 -0.002 0.000 0.238 75 R C 2.190 178.500 176.300 0.018 0.000 1.136 75 R CA 1.535 57.661 56.100 0.043 0.000 0.959 75 R CB -0.141 30.157 30.300 -0.002 0.000 0.856 75 R HN 0.126 nan 8.270 nan 0.000 0.437 76 V N 0.949 120.851 119.914 -0.020 0.000 2.535 76 V HA -0.132 3.987 4.120 -0.002 0.000 0.246 76 V C 1.557 177.608 176.094 -0.071 0.000 1.045 76 V CA 1.577 63.847 62.300 -0.051 0.000 1.058 76 V CB -0.339 31.441 31.823 -0.070 0.000 0.689 76 V HN 0.251 nan 8.190 nan 0.000 0.461 77 D N 0.292 120.661 120.400 -0.051 0.000 2.218 77 D HA -0.106 4.532 4.640 -0.002 0.000 0.204 77 D C 2.069 178.333 176.300 -0.060 0.000 0.976 77 D CA 1.017 54.976 54.000 -0.069 0.000 0.853 77 D CB -0.050 40.764 40.800 0.025 0.000 0.939 77 D HN 0.337 nan 8.370 nan 0.000 0.481 78 L N 0.113 121.349 121.223 0.023 0.000 2.072 78 L HA -0.022 4.316 4.340 -0.002 0.000 0.205 78 L C 2.437 179.298 176.870 -0.015 0.000 1.079 78 L CA 1.386 56.263 54.840 0.062 0.000 0.752 78 L CB -0.335 41.801 42.059 0.128 0.000 0.906 78 L HN 0.073 nan 8.230 nan 0.000 0.436 79 G N -1.924 106.849 108.800 -0.044 0.000 2.623 79 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.214 79 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.214 79 G C 1.508 176.307 174.900 -0.169 0.000 1.138 79 G CA 0.754 45.809 45.100 -0.075 0.000 0.794 79 G HN 0.226 nan 8.290 nan 0.000 0.535 80 T N 1.359 115.763 114.554 -0.250 0.000 2.770 80 T HA 0.011 4.360 4.350 -0.002 0.000 0.263 80 T C 2.347 176.650 174.700 -0.663 0.000 1.039 80 T CA 0.612 62.430 62.100 -0.470 0.000 1.142 80 T CB -0.129 68.441 68.868 -0.498 0.000 0.868 80 T HN 0.159 nan 8.240 nan 0.000 0.435 81 L N 0.737 121.677 121.223 -0.472 0.000 2.240 81 L HA 0.108 4.447 4.340 -0.002 0.000 0.211 81 L C 2.716 179.523 176.870 -0.104 0.000 1.106 81 L CA 0.744 55.370 54.840 -0.357 0.000 0.793 81 L CB -0.490 41.161 42.059 -0.680 0.000 0.927 81 L HN 0.176 nan 8.230 nan 0.000 0.446 82 R N 0.913 121.341 120.500 -0.120 0.000 2.081 82 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 82 R C 2.239 178.531 176.300 -0.014 0.000 1.131 82 R CA 1.707 57.783 56.100 -0.040 0.000 0.960 82 R CB -0.639 29.641 30.300 -0.034 0.000 0.856 82 R HN 0.270 nan 8.270 nan 0.000 0.436 83 G N -0.239 108.500 108.800 -0.102 0.000 2.418 83 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.217 83 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.217 83 G C 0.923 175.824 174.900 0.002 0.000 1.158 83 G CA 0.677 45.727 45.100 -0.084 0.000 0.771 83 G HN 0.315 nan 8.290 nan 0.000 0.545 84 Y N -0.374 119.859 120.300 -0.112 0.000 2.242 84 Y HA 0.057 4.605 4.550 -0.002 0.000 0.291 84 Y C 1.969 177.716 175.900 -0.256 0.000 1.137 84 Y CA -0.019 57.940 58.100 -0.235 0.000 1.181 84 Y CB -0.572 37.648 38.460 -0.400 0.000 0.989 84 Y HN 0.296 nan 8.280 nan 0.000 0.527 85 Y N -0.050 120.322 120.300 0.120 0.000 2.493 85 Y HA 0.135 4.683 4.550 -0.002 0.000 0.275 85 Y C 0.900 176.834 175.900 0.056 0.000 1.183 85 Y CA -0.453 57.699 58.100 0.086 0.000 1.258 85 Y CB -0.573 37.947 38.460 0.100 0.000 1.108 85 Y HN 0.045 nan 8.280 nan 0.000 0.521 86 N N 1.804 120.595 118.700 0.153 0.000 2.707 86 N HA -0.260 4.479 4.740 -0.002 0.000 0.253 86 N C -0.710 174.862 175.510 0.103 0.000 0.998 86 N CA 0.616 53.726 53.050 0.099 0.000 0.751 86 N CB -0.780 37.754 38.487 0.078 0.000 0.920 86 N HN 0.512 nan 8.380 nan 0.000 0.539 87 Q N -0.235 119.626 119.800 0.102 0.000 2.227 87 Q HA 0.360 4.699 4.340 -0.002 0.000 0.245 87 Q C 0.380 176.431 176.000 0.084 0.000 0.926 87 Q CA -0.504 55.354 55.803 0.092 0.000 0.895 87 Q CB 1.159 29.918 28.738 0.036 0.000 1.230 87 Q HN 0.466 nan 8.270 nan 0.000 0.450 88 S N 0.730 116.492 115.700 0.103 0.000 2.563 88 S HA -0.099 4.370 4.470 -0.002 0.000 0.284 88 S C 0.745 175.411 174.600 0.109 0.000 1.331 88 S CA 0.097 58.353 58.200 0.093 0.000 1.047 88 S CB 0.805 64.058 63.200 0.088 0.000 0.859 88 S HN 0.783 nan 8.310 nan 0.000 0.514 89 E N 2.329 122.577 120.200 0.079 0.000 2.358 89 E HA 0.106 4.455 4.350 -0.002 0.000 0.195 89 E C 1.592 178.240 176.600 0.081 0.000 1.010 89 E CA 0.685 57.132 56.400 0.078 0.000 0.856 89 E CB -0.242 29.488 29.700 0.051 0.000 0.795 89 E HN 0.829 nan 8.360 nan 0.000 0.504 90 A N 0.502 123.363 122.820 0.069 0.000 2.291 90 A HA 0.284 4.603 4.320 -0.002 0.000 0.220 90 A C 0.733 178.338 177.584 0.035 0.000 1.262 90 A CA 0.463 52.527 52.037 0.045 0.000 0.867 90 A CB 0.006 19.024 19.000 0.031 0.000 0.888 90 A HN 0.176 nan 8.150 nan 0.000 0.487 91 G N -0.852 107.987 108.800 0.065 0.000 2.566 91 G HA2 0.447 4.406 3.960 -0.002 0.000 0.311 91 G HA3 0.447 4.406 3.960 -0.002 0.000 0.311 91 G C -0.494 174.359 174.900 -0.079 0.000 1.322 91 G CA -0.115 44.964 45.100 -0.035 0.000 0.969 91 G HN 0.212 nan 8.290 nan 0.000 0.490 92 S N 1.185 116.757 115.700 -0.214 0.000 2.513 92 S HA 0.518 4.987 4.470 -0.002 0.000 0.276 92 S C -0.456 173.938 174.600 -0.343 0.000 1.254 92 S CA -0.641 57.466 58.200 -0.155 0.000 1.053 92 S CB 0.222 63.360 63.200 -0.103 0.000 0.958 92 S HN 0.569 nan 8.310 nan 0.000 0.491 93 H N 2.368 121.432 119.070 -0.010 0.000 2.768 93 H HA 0.394 4.949 4.556 -0.002 0.000 0.371 93 H C -0.607 174.700 175.328 -0.035 0.000 1.151 93 H CA -0.537 55.471 56.048 -0.066 0.000 1.165 93 H CB 2.069 31.827 29.762 -0.006 0.000 1.722 93 H HN 0.516 nan 8.280 nan 0.000 0.543 94 T N 2.371 116.922 114.554 -0.004 0.000 2.823 94 T HA 0.376 4.724 4.350 -0.002 0.000 0.279 94 T C -0.145 174.605 174.700 0.083 0.000 0.998 94 T CA -0.568 61.545 62.100 0.022 0.000 0.994 94 T CB 1.408 70.255 68.868 -0.035 0.000 0.960 94 T HN 0.152 nan 8.240 nan 0.000 0.448 95 V N 3.855 123.851 119.914 0.137 0.000 2.540 95 V HA 0.484 4.603 4.120 -0.002 0.000 0.302 95 V C -0.510 175.593 176.094 0.016 0.000 1.035 95 V CA -0.712 61.669 62.300 0.136 0.000 0.873 95 V CB 1.938 33.925 31.823 0.272 0.000 0.992 95 V HN 0.835 nan 8.190 nan 0.000 0.428 96 Q N 3.477 123.228 119.800 -0.083 0.000 2.413 96 Q HA 0.710 5.049 4.340 -0.002 0.000 0.276 96 Q C -0.815 175.123 176.000 -0.104 0.000 1.099 96 Q CA -0.787 54.991 55.803 -0.041 0.000 0.814 96 Q CB 3.184 31.930 28.738 0.014 0.000 1.379 96 Q HN 0.632 nan 8.270 nan 0.000 0.436 97 R N 2.425 122.987 120.500 0.104 0.000 2.604 97 R HA 0.547 4.885 4.340 -0.002 0.000 0.281 97 R C -1.836 174.632 176.300 0.280 0.000 1.020 97 R CA -0.521 55.690 56.100 0.184 0.000 0.899 97 R CB 1.696 32.210 30.300 0.358 0.000 1.205 97 R HN 0.727 nan 8.270 nan 0.000 0.450 98 M N 5.446 125.135 119.600 0.149 0.000 2.263 98 M HA 0.339 4.818 4.480 -0.002 0.000 0.295 98 M C -2.081 174.303 176.300 0.140 0.000 1.028 98 M CA -0.607 54.703 55.300 0.018 0.000 0.921 98 M CB 1.708 34.193 32.600 -0.192 0.000 1.601 98 M HN 0.694 nan 8.290 nan 0.000 0.440 99 Y N 2.085 122.552 120.300 0.279 0.000 2.602 99 Y HA 1.011 5.560 4.550 -0.001 0.000 0.342 99 Y C -0.242 175.943 175.900 0.475 0.000 1.029 99 Y CA -0.481 57.877 58.100 0.429 0.000 1.080 99 Y CB 1.361 40.153 38.460 0.553 0.000 1.284 99 Y HN 0.942 nan 8.280 nan 0.000 0.485 100 G N -0.839 108.460 108.800 0.831 0.000 2.325 100 G HA2 0.483 4.442 3.960 -0.002 0.000 0.295 100 G HA3 0.483 4.442 3.960 -0.002 0.000 0.295 100 G C -1.802 173.327 174.900 0.382 0.000 1.274 100 G CA -0.454 45.044 45.100 0.662 0.000 0.857 100 G HN 1.599 nan 8.290 nan 0.000 0.499 101 c N -0.803 117.924 118.600 0.212 0.000 3.171 101 c HA 0.790 5.359 4.570 -0.002 0.000 0.336 101 c C -1.424 172.632 174.090 -0.057 0.000 1.198 101 c CA -1.323 54.958 56.329 -0.080 0.000 1.319 101 c CB 1.444 44.003 42.510 0.082 0.000 1.682 101 c HN 0.717 nan 8.230 nan 0.000 0.497 102 D N 1.391 121.657 120.400 -0.222 0.000 2.193 102 D HA 0.625 5.264 4.640 -0.002 0.000 0.249 102 D C 0.162 176.380 176.300 -0.137 0.000 1.034 102 D CA -0.014 53.922 54.000 -0.106 0.000 0.902 102 D CB 2.034 42.760 40.800 -0.123 0.000 1.182 102 D HN 0.986 nan 8.370 nan 0.000 0.436 103 V N -1.525 118.368 119.914 -0.035 0.000 3.001 103 V HA 0.932 5.051 4.120 -0.002 0.000 0.314 103 V C 0.544 176.671 176.094 0.054 0.000 1.099 103 V CA -0.758 61.544 62.300 0.003 0.000 0.989 103 V CB 1.547 33.409 31.823 0.064 0.000 1.040 103 V HN 0.512 nan 8.190 nan 0.000 0.434 104 G N 1.161 110.010 108.800 0.082 0.000 2.504 104 G HA2 0.387 4.346 3.960 -0.002 0.000 0.257 104 G HA3 0.387 4.346 3.960 -0.002 0.000 0.257 104 G C 0.917 175.945 174.900 0.214 0.000 1.451 104 G CA 0.143 45.301 45.100 0.097 0.000 1.059 104 G HN 1.624 nan 8.290 nan 0.000 0.550 105 S N -0.943 114.850 115.700 0.155 0.000 2.593 105 S HA -0.009 4.459 4.470 -0.002 0.000 0.217 105 S C 1.048 175.710 174.600 0.102 0.000 0.966 105 S CA 1.097 59.406 58.200 0.181 0.000 0.914 105 S CB 0.057 63.308 63.200 0.086 0.000 0.776 105 S HN 0.557 nan 8.310 nan 0.000 0.523 106 D N -1.164 119.294 120.400 0.097 0.000 2.349 106 D HA 0.027 4.666 4.640 -0.002 0.000 0.214 106 D C 0.042 176.417 176.300 0.124 0.000 1.063 106 D CA -0.285 53.723 54.000 0.014 0.000 0.847 106 D CB -0.669 40.143 40.800 0.021 0.000 0.933 106 D HN 0.352 nan 8.370 nan 0.000 0.513 107 W N 0.673 121.994 121.300 0.035 0.000 2.560 107 W HA -0.229 4.429 4.660 -0.003 0.000 0.279 107 W C -0.054 176.485 176.519 0.033 0.000 1.090 107 W CA -0.621 56.745 57.345 0.036 0.000 0.535 107 W CB -2.386 27.078 29.460 0.006 0.000 2.121 107 W HN 0.081 nan 8.180 nan 0.000 1.314 108 R N 0.131 120.766 120.500 0.225 0.000 2.532 108 R HA 0.408 4.747 4.340 -0.002 0.000 0.272 108 R C 0.390 176.788 176.300 0.164 0.000 1.032 108 R CA -1.053 55.151 56.100 0.172 0.000 1.089 108 R CB 0.376 30.753 30.300 0.128 0.000 1.098 108 R HN -0.153 nan 8.270 nan 0.000 0.526 109 F N 2.497 122.465 119.950 0.031 0.000 2.612 109 F HA -0.152 4.374 4.527 -0.002 0.000 0.389 109 F C 0.314 176.115 175.800 0.001 0.000 1.055 109 F CA 0.297 58.300 58.000 0.004 0.000 1.232 109 F CB 0.398 39.389 39.000 -0.014 0.000 1.044 109 F HN 0.342 nan 8.300 nan 0.000 0.560 110 L N 5.326 126.082 121.223 -0.778 0.000 2.630 110 L HA 0.416 4.755 4.340 -0.002 0.000 0.180 110 L C 0.344 176.617 176.870 -0.996 0.000 1.221 110 L CA 0.763 55.214 54.840 -0.648 0.000 0.853 110 L CB -0.519 41.347 42.059 -0.322 0.000 1.172 110 L HN 0.683 nan 8.230 nan 0.000 0.508 111 R N -1.291 118.664 120.500 -0.909 0.000 2.750 111 R HA 0.599 4.937 4.340 -0.002 0.000 0.281 111 R C -1.020 174.867 176.300 -0.687 0.000 0.972 111 R CA -0.350 55.364 56.100 -0.644 0.000 0.912 111 R CB 1.736 31.846 30.300 -0.318 0.000 1.187 111 R HN 0.342 nan 8.270 nan 0.000 0.464 112 G N 1.760 110.375 108.800 -0.309 0.000 2.563 112 G HA2 0.637 4.595 3.960 -0.002 0.000 0.302 112 G HA3 0.637 4.595 3.960 -0.002 0.000 0.302 112 G C -1.886 172.928 174.900 -0.145 0.000 1.301 112 G CA -0.462 44.507 45.100 -0.218 0.000 0.965 112 G HN 0.472 nan 8.290 nan 0.000 0.480 113 Y N -1.106 119.353 120.300 0.265 0.000 2.625 113 Y HA 0.767 5.317 4.550 -0.001 0.000 0.338 113 Y C -0.679 175.459 175.900 0.397 0.000 1.123 113 Y CA -2.020 56.240 58.100 0.266 0.000 1.046 113 Y CB 1.817 40.397 38.460 0.199 0.000 1.299 113 Y HN 0.702 nan 8.280 nan 0.000 0.464 114 H N 1.814 121.183 119.070 0.498 0.000 3.225 114 H HA 0.205 4.760 4.556 -0.002 0.000 0.338 114 H C -1.774 173.860 175.328 0.511 0.000 1.433 114 H CA -0.437 55.917 56.048 0.511 0.000 1.648 114 H CB 1.000 31.036 29.762 0.456 0.000 2.064 114 H HN 0.959 nan 8.280 nan 0.000 0.587 115 Q N 3.224 123.152 119.800 0.214 0.000 2.204 115 Q HA 0.337 4.675 4.340 -0.002 0.000 0.254 115 Q C -1.210 174.946 176.000 0.262 0.000 0.981 115 Q CA -1.085 54.885 55.803 0.277 0.000 0.897 115 Q CB 2.576 31.453 28.738 0.232 0.000 1.273 115 Q HN 0.485 nan 8.270 nan 0.000 0.464 116 Y N -0.461 120.000 120.300 0.268 0.000 2.406 116 Y HA 0.610 5.159 4.550 -0.002 0.000 0.340 116 Y C -1.395 174.700 175.900 0.325 0.000 0.975 116 Y CA -0.568 57.720 58.100 0.313 0.000 1.056 116 Y CB 2.194 40.917 38.460 0.438 0.000 1.210 116 Y HN 0.891 nan 8.280 nan 0.000 0.448 117 A N 4.305 127.166 122.820 0.069 0.000 2.413 117 A HA 0.676 4.995 4.320 -0.002 0.000 0.307 117 A C -2.520 175.169 177.584 0.176 0.000 1.087 117 A CA -0.592 51.568 52.037 0.205 0.000 0.750 117 A CB 1.172 20.251 19.000 0.133 0.000 1.296 117 A HN 0.666 nan 8.150 nan 0.000 0.423 118 Y N 1.122 121.494 120.300 0.121 0.000 2.361 118 Y HA 0.413 4.962 4.550 -0.002 0.000 0.337 118 Y C -0.374 175.556 175.900 0.049 0.000 0.965 118 Y CA -1.157 56.974 58.100 0.052 0.000 1.091 118 Y CB 1.173 39.652 38.460 0.031 0.000 1.182 118 Y HN 0.876 nan 8.280 nan 0.000 0.450 119 D N 4.705 124.871 120.400 -0.389 0.000 2.704 119 D HA -0.186 4.452 4.640 -0.002 0.000 0.232 119 D C 1.158 177.393 176.300 -0.110 0.000 1.183 119 D CA 1.942 55.765 54.000 -0.295 0.000 0.647 119 D CB -1.056 39.494 40.800 -0.416 0.000 1.013 119 D HN 1.257 nan 8.370 nan 0.000 0.415 120 G N -0.009 108.770 108.800 -0.034 0.000 2.153 120 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.252 120 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.252 120 G C 0.137 175.058 174.900 0.034 0.000 0.994 120 G CA 0.932 46.032 45.100 -0.001 0.000 0.698 120 G HN 0.733 nan 8.290 nan 0.000 0.521 121 K N -0.142 120.305 120.400 0.077 0.000 2.498 121 K HA 0.537 4.856 4.320 -0.002 0.000 0.254 121 K C -1.062 175.654 176.600 0.193 0.000 0.933 121 K CA -1.280 55.074 56.287 0.111 0.000 0.806 121 K CB 1.914 34.469 32.500 0.092 0.000 1.301 121 K HN -0.071 nan 8.250 nan 0.000 0.432 122 D N 1.606 122.119 120.400 0.187 0.000 2.571 122 D HA -0.122 4.517 4.640 -0.002 0.000 0.231 122 D C -0.158 176.334 176.300 0.321 0.000 1.133 122 D CA 0.711 54.855 54.000 0.241 0.000 0.862 122 D CB 0.416 41.323 40.800 0.179 0.000 1.179 122 D HN 0.599 nan 8.370 nan 0.000 0.474 123 Y N 2.246 122.701 120.300 0.258 0.000 2.576 123 Y HA 0.359 4.908 4.550 -0.002 0.000 0.282 123 Y C 0.201 176.192 175.900 0.152 0.000 1.139 123 Y CA 0.044 58.296 58.100 0.253 0.000 1.265 123 Y CB 0.818 39.527 38.460 0.416 0.000 1.376 123 Y HN 0.429 nan 8.280 nan 0.000 0.511 124 I N 0.774 121.473 120.570 0.214 0.000 2.731 124 I HA 0.602 4.771 4.170 -0.002 0.000 0.289 124 I C -1.837 174.555 176.117 0.459 0.000 1.399 124 I CA -0.737 60.651 61.300 0.146 0.000 1.048 124 I CB 1.613 39.507 38.000 -0.178 0.000 1.345 124 I HN 0.150 nan 8.210 nan 0.000 0.425 125 A N 6.140 129.251 122.820 0.484 0.000 2.423 125 A HA 0.785 5.104 4.320 -0.002 0.000 0.304 125 A C -1.682 176.255 177.584 0.589 0.000 1.104 125 A CA -0.613 51.767 52.037 0.572 0.000 0.757 125 A CB 1.675 20.895 19.000 0.367 0.000 1.313 125 A HN 0.640 nan 8.150 nan 0.000 0.423 126 L N 1.374 122.866 121.223 0.449 0.000 2.319 126 L HA 0.306 4.645 4.340 -0.002 0.000 0.280 126 L C 0.593 177.475 176.870 0.019 0.000 1.099 126 L CA 0.284 55.068 54.840 -0.093 0.000 0.828 126 L CB 0.103 42.084 42.059 -0.131 0.000 1.150 126 L HN 0.728 nan 8.230 nan 0.000 0.442 127 K N 2.926 123.281 120.400 -0.074 0.000 2.143 127 K HA 0.016 4.335 4.320 -0.002 0.000 0.239 127 K C 0.697 177.310 176.600 0.020 0.000 1.048 127 K CA -0.149 56.142 56.287 0.007 0.000 0.867 127 K CB 0.437 32.930 32.500 -0.012 0.000 1.088 127 K HN 0.661 nan 8.250 nan 0.000 0.510 128 E N 0.932 121.160 120.200 0.047 0.000 2.482 128 E HA -0.134 4.214 4.350 -0.002 0.000 0.196 128 E C 0.622 177.250 176.600 0.047 0.000 1.047 128 E CA 0.613 57.051 56.400 0.064 0.000 0.869 128 E CB 0.198 29.940 29.700 0.069 0.000 0.836 128 E HN 0.470 nan 8.360 nan 0.000 0.520 129 D N -0.050 120.358 120.400 0.013 0.000 2.349 129 D HA -0.125 4.514 4.640 -0.002 0.000 0.224 129 D C 1.098 177.384 176.300 -0.023 0.000 1.029 129 D CA 0.083 54.085 54.000 0.004 0.000 0.879 129 D CB -0.334 40.463 40.800 -0.006 0.000 0.906 129 D HN 0.239 nan 8.370 nan 0.000 0.528 130 L N -1.234 119.958 121.223 -0.052 0.000 3.976 130 L HA -0.295 4.043 4.340 -0.002 0.000 0.418 130 L C 1.152 177.920 176.870 -0.171 0.000 1.177 130 L CA 0.573 55.347 54.840 -0.110 0.000 0.968 130 L CB -1.581 40.452 42.059 -0.043 0.000 1.933 130 L HN 0.142 nan 8.230 nan 0.000 0.976 131 R N -1.231 119.162 120.500 -0.178 0.000 2.469 131 R HA 0.293 4.632 4.340 -0.002 0.000 0.250 131 R C 0.448 176.635 176.300 -0.189 0.000 0.909 131 R CA 0.724 56.738 56.100 -0.143 0.000 1.050 131 R CB 1.277 31.541 30.300 -0.061 0.000 1.256 131 R HN 0.255 nan 8.270 nan 0.000 0.550 132 S N -0.562 114.949 115.700 -0.316 0.000 2.535 132 S HA 0.393 4.862 4.470 -0.002 0.000 0.272 132 S C -1.937 172.485 174.600 -0.297 0.000 1.149 132 S CA -0.799 57.274 58.200 -0.211 0.000 0.888 132 S CB 0.685 63.856 63.200 -0.048 0.000 1.110 132 S HN 0.213 nan 8.310 nan 0.000 0.463 133 W N 1.637 122.990 121.300 0.089 0.000 2.448 133 W HA 0.522 5.181 4.660 -0.001 0.000 0.339 133 W C 0.198 176.748 176.519 0.051 0.000 1.124 133 W CA -0.587 56.816 57.345 0.098 0.000 1.262 133 W CB 1.742 31.259 29.460 0.096 0.000 1.251 133 W HN 0.514 nan 8.180 nan 0.000 0.597 134 T N 2.671 117.434 114.554 0.348 0.000 3.253 134 T HA 0.415 4.764 4.350 -0.002 0.000 0.391 134 T C 0.029 174.788 174.700 0.098 0.000 1.527 134 T CA -0.576 61.632 62.100 0.179 0.000 1.268 134 T CB -0.081 68.871 68.868 0.141 0.000 1.126 134 T HN 0.532 nan 8.240 nan 0.000 0.620 135 A N 1.833 124.645 122.820 -0.012 0.000 2.526 135 A HA 0.514 4.833 4.320 -0.002 0.000 0.267 135 A C 1.687 179.181 177.584 -0.149 0.000 1.095 135 A CA 0.096 52.017 52.037 -0.193 0.000 0.775 135 A CB -0.205 18.614 19.000 -0.300 0.000 1.036 135 A HN 0.885 nan 8.150 nan 0.000 0.510 136 A N 2.791 125.520 122.820 -0.152 0.000 1.933 136 A HA 0.095 4.414 4.320 -0.002 0.000 0.218 136 A C 1.029 178.575 177.584 -0.064 0.000 1.175 136 A CA 1.876 53.876 52.037 -0.061 0.000 0.628 136 A CB -0.350 18.660 19.000 0.018 0.000 0.814 136 A HN 0.924 nan 8.150 nan 0.000 0.444 137 D N -4.205 116.120 120.400 -0.124 0.000 2.898 137 D HA 0.335 4.973 4.640 -0.002 0.000 0.266 137 D C 0.629 176.828 176.300 -0.169 0.000 1.173 137 D CA -0.625 53.328 54.000 -0.077 0.000 1.078 137 D CB -0.061 40.768 40.800 0.048 0.000 1.326 137 D HN -0.122 nan 8.370 nan 0.000 0.622 138 M N -0.493 119.023 119.600 -0.140 0.000 2.534 138 M HA 0.294 4.772 4.480 -0.002 0.000 0.263 138 M C 1.687 177.816 176.300 -0.285 0.000 1.152 138 M CA 0.699 55.890 55.300 -0.182 0.000 1.145 138 M CB -0.514 32.018 32.600 -0.113 0.000 1.333 138 M HN 0.622 nan 8.290 nan 0.000 0.477 139 A N 0.436 123.055 122.820 -0.335 0.000 1.845 139 A HA -0.050 4.269 4.320 -0.002 0.000 0.215 139 A C 2.284 179.517 177.584 -0.585 0.000 1.195 139 A CA 2.169 53.873 52.037 -0.555 0.000 0.616 139 A CB -1.156 17.357 19.000 -0.812 0.000 0.832 139 A HN 0.476 nan 8.150 nan 0.000 0.443 140 A N -1.079 121.450 122.820 -0.485 0.000 1.958 140 A HA -0.326 3.993 4.320 -0.002 0.000 0.221 140 A C 2.072 179.244 177.584 -0.688 0.000 1.178 140 A CA 2.336 53.912 52.037 -0.768 0.000 0.642 140 A CB -0.721 17.647 19.000 -1.054 0.000 0.816 140 A HN 0.604 nan 8.150 nan 0.000 0.453 141 Q N -1.018 118.452 119.800 -0.550 0.000 2.197 141 Q HA -0.195 4.144 4.340 -0.002 0.000 0.211 141 Q C 2.099 177.649 176.000 -0.750 0.000 0.993 141 Q CA 2.523 57.968 55.803 -0.598 0.000 0.883 141 Q CB -0.555 27.892 28.738 -0.485 0.000 0.916 141 Q HN 0.704 nan 8.270 nan 0.000 0.418 142 T N -0.896 113.271 114.554 -0.645 0.000 2.777 142 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 142 T C 1.716 176.146 174.700 -0.450 0.000 1.040 142 T CA 1.538 63.318 62.100 -0.533 0.000 1.141 142 T CB -0.447 68.017 68.868 -0.672 0.000 0.868 142 T HN 0.377 nan 8.240 nan 0.000 0.444 143 T N 1.615 115.846 114.554 -0.539 0.000 2.699 143 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 143 T C 1.961 176.147 174.700 -0.857 0.000 1.036 143 T CA 1.648 63.322 62.100 -0.710 0.000 1.147 143 T CB -0.209 68.207 68.868 -0.754 0.000 0.862 143 T HN 0.450 nan 8.240 nan 0.000 0.446 144 K N -0.178 119.797 120.400 -0.709 0.000 2.057 144 K HA -0.147 4.172 4.320 -0.002 0.000 0.206 144 K C 2.193 178.640 176.600 -0.256 0.000 1.050 144 K CA 1.249 57.219 56.287 -0.529 0.000 0.935 144 K CB -0.080 32.181 32.500 -0.398 0.000 0.715 144 K HN 0.378 nan 8.250 nan 0.000 0.439 145 H N 0.694 119.635 119.070 -0.215 0.000 2.357 145 H HA -0.019 4.536 4.556 -0.002 0.000 0.301 145 H C 1.836 177.096 175.328 -0.112 0.000 1.082 145 H CA 1.309 57.278 56.048 -0.131 0.000 1.342 145 H CB -0.042 29.644 29.762 -0.127 0.000 1.389 145 H HN 0.216 nan 8.280 nan 0.000 0.511 146 K N -0.278 120.098 120.400 -0.040 0.000 2.057 146 K HA -0.150 4.169 4.320 -0.002 0.000 0.207 146 K C 1.934 178.602 176.600 0.114 0.000 1.049 146 K CA 1.178 57.466 56.287 0.002 0.000 0.931 146 K CB -0.017 32.462 32.500 -0.035 0.000 0.714 146 K HN 0.233 nan 8.250 nan 0.000 0.440 147 W N 1.363 122.511 121.300 -0.253 0.000 2.584 147 W HA 0.013 4.672 4.660 -0.002 0.000 0.264 147 W C 1.592 178.033 176.519 -0.131 0.000 1.264 147 W CA 0.361 57.526 57.345 -0.301 0.000 1.306 147 W CB -0.407 28.629 29.460 -0.707 0.000 1.110 147 W HN 0.191 nan 8.180 nan 0.000 0.606 148 E N -0.113 120.162 120.200 0.126 0.000 2.076 148 E HA -0.044 4.304 4.350 -0.002 0.000 0.190 148 E C 2.251 178.805 176.600 -0.076 0.000 0.979 148 E CA 1.252 57.726 56.400 0.124 0.000 0.807 148 E CB -0.280 29.514 29.700 0.157 0.000 0.761 148 E HN 0.055 nan 8.360 nan 0.000 0.454 149 A N 0.428 123.191 122.820 -0.096 0.000 2.206 149 A HA 0.167 4.486 4.320 -0.002 0.000 0.211 149 A C 1.839 179.254 177.584 -0.282 0.000 1.158 149 A CA 1.005 52.913 52.037 -0.214 0.000 0.761 149 A CB -0.011 18.931 19.000 -0.097 0.000 0.801 149 A HN 0.218 nan 8.150 nan 0.000 0.473 150 A N -1.269 121.451 122.820 -0.167 0.000 2.465 150 A HA 0.328 4.647 4.320 -0.002 0.000 0.255 150 A C 0.489 178.068 177.584 -0.009 0.000 1.274 150 A CA -0.070 51.924 52.037 -0.072 0.000 0.920 150 A CB -0.551 18.437 19.000 -0.020 0.000 1.033 150 A HN 0.562 nan 8.150 nan 0.000 0.516 151 H N -0.983 118.113 119.070 0.044 0.000 2.594 151 H HA -0.159 4.396 4.556 -0.002 0.000 0.316 151 H C 1.314 176.655 175.328 0.021 0.000 1.107 151 H CA 0.607 56.684 56.048 0.047 0.000 1.133 151 H CB -2.003 27.768 29.762 0.016 0.000 1.459 151 H HN 0.310 nan 8.280 nan 0.000 0.411 152 V N 0.298 120.259 119.914 0.077 0.000 2.287 152 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 152 V C 2.721 178.846 176.094 0.053 0.000 1.053 152 V CA 2.234 64.499 62.300 -0.060 0.000 1.027 152 V CB -0.749 30.871 31.823 -0.337 0.000 0.646 152 V HN 0.727 nan 8.190 nan 0.000 0.447 153 A N -0.442 122.539 122.820 0.268 0.000 1.940 153 A HA -0.308 4.010 4.320 -0.002 0.000 0.219 153 A C 2.305 179.889 177.584 0.001 0.000 1.176 153 A CA 2.141 54.239 52.037 0.101 0.000 0.631 153 A CB -0.556 18.432 19.000 -0.021 0.000 0.814 153 A HN 0.670 nan 8.150 nan 0.000 0.446 154 E N -0.854 119.373 120.200 0.044 0.000 2.150 154 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 154 E C 1.899 178.490 176.600 -0.015 0.000 0.985 154 E CA 1.141 57.549 56.400 0.014 0.000 0.814 154 E CB -0.067 29.659 29.700 0.043 0.000 0.752 154 E HN 0.589 nan 8.360 nan 0.000 0.466 155 Q N 0.135 119.919 119.800 -0.026 0.000 2.187 155 Q HA -0.029 4.310 4.340 -0.002 0.000 0.199 155 Q C 2.352 178.317 176.000 -0.058 0.000 0.957 155 Q CA 0.567 56.338 55.803 -0.054 0.000 0.857 155 Q CB -0.045 28.637 28.738 -0.093 0.000 0.929 155 Q HN 0.393 nan 8.270 nan 0.000 0.453 156 L N 0.281 121.455 121.223 -0.082 0.000 2.072 156 L HA -0.101 4.237 4.340 -0.002 0.000 0.205 156 L C 2.733 179.614 176.870 0.019 0.000 1.079 156 L CA 0.944 55.738 54.840 -0.076 0.000 0.752 156 L CB -0.287 41.688 42.059 -0.140 0.000 0.906 156 L HN 0.162 nan 8.230 nan 0.000 0.436 157 R N 0.229 120.715 120.500 -0.023 0.000 2.091 157 R HA -0.200 4.139 4.340 -0.002 0.000 0.238 157 R C 2.263 178.528 176.300 -0.059 0.000 1.136 157 R CA 1.488 57.560 56.100 -0.045 0.000 0.959 157 R CB -0.235 30.023 30.300 -0.070 0.000 0.856 157 R HN 0.349 nan 8.270 nan 0.000 0.437 158 A N 0.101 122.904 122.820 -0.029 0.000 1.908 158 A HA -0.235 4.083 4.320 -0.002 0.000 0.218 158 A C 1.997 179.590 177.584 0.015 0.000 1.181 158 A CA 1.473 53.496 52.037 -0.024 0.000 0.627 158 A CB -0.828 18.168 19.000 -0.007 0.000 0.818 158 A HN 0.645 nan 8.150 nan 0.000 0.445 159 Y N 0.373 120.635 120.300 -0.064 0.000 2.153 159 Y HA -0.076 4.473 4.550 -0.002 0.000 0.289 159 Y C 1.945 177.851 175.900 0.010 0.000 1.127 159 Y CA 1.819 59.902 58.100 -0.027 0.000 1.131 159 Y CB -0.382 38.040 38.460 -0.063 0.000 0.995 159 Y HN 0.184 nan 8.280 nan 0.000 0.505 160 L N 0.233 121.482 121.223 0.042 0.000 2.083 160 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 160 L C 1.929 178.744 176.870 -0.091 0.000 1.083 160 L CA 1.841 56.698 54.840 0.029 0.000 0.752 160 L CB -0.496 41.679 42.059 0.194 0.000 0.899 160 L HN 0.278 nan 8.230 nan 0.000 0.433 161 E N -0.642 119.368 120.200 -0.317 0.000 2.489 161 E HA 0.058 4.407 4.350 -0.002 0.000 0.193 161 E C 1.379 177.801 176.600 -0.297 0.000 1.057 161 E CA 0.380 56.403 56.400 -0.628 0.000 0.866 161 E CB 0.384 29.623 29.700 -0.768 0.000 0.916 161 E HN 0.551 nan 8.360 nan 0.000 0.500 162 G N 0.562 109.255 108.800 -0.179 0.000 2.474 162 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.182 162 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.182 162 G C 1.295 176.155 174.900 -0.066 0.000 1.702 162 G CA 0.230 45.271 45.100 -0.099 0.000 0.708 162 G HN 0.064 nan 8.290 nan 0.000 0.753 163 T N 0.623 115.143 114.554 -0.057 0.000 2.778 163 T HA -0.240 4.109 4.350 -0.002 0.000 0.269 163 T C 2.223 176.884 174.700 -0.065 0.000 1.050 163 T CA 1.572 63.692 62.100 0.035 0.000 1.137 163 T CB -0.663 68.245 68.868 0.065 0.000 0.860 163 T HN 0.356 nan 8.240 nan 0.000 0.468 164 c N 1.799 120.136 118.600 -0.438 0.000 2.457 164 c HA 0.028 4.597 4.570 -0.002 0.000 0.278 164 c C 2.911 176.985 174.090 -0.025 0.000 1.309 164 c CA 0.815 56.946 56.329 -0.329 0.000 1.735 164 c CB -1.275 40.980 42.510 -0.425 0.000 1.992 164 c HN 0.560 nan 8.230 nan 0.000 0.493 165 V N -1.126 118.779 119.914 -0.015 0.000 2.649 165 V HA 0.043 4.162 4.120 -0.002 0.000 0.248 165 V C 2.117 178.201 176.094 -0.018 0.000 1.054 165 V CA 2.004 64.321 62.300 0.029 0.000 1.073 165 V CB -0.959 30.929 31.823 0.107 0.000 0.699 165 V HN 0.516 nan 8.190 nan 0.000 0.463 166 E N -0.009 120.178 120.200 -0.022 0.000 2.110 166 E HA -0.147 4.201 4.350 -0.002 0.000 0.193 166 E C 1.783 178.223 176.600 -0.266 0.000 0.988 166 E CA 2.130 58.462 56.400 -0.113 0.000 0.804 166 E CB -0.254 29.390 29.700 -0.093 0.000 0.745 166 E HN 0.804 nan 8.360 nan 0.000 0.458 167 W N 0.158 121.320 121.300 -0.230 0.000 2.453 167 W HA 0.006 4.664 4.660 -0.003 0.000 0.289 167 W C 1.981 178.065 176.519 -0.726 0.000 1.215 167 W CA -0.035 57.027 57.345 -0.472 0.000 1.297 167 W CB -0.486 28.754 29.460 -0.366 0.000 1.113 167 W HN 0.104 nan 8.180 nan 0.000 0.551 168 L N 1.402 122.519 121.223 -0.177 0.000 2.021 168 L HA -0.236 4.102 4.340 -0.002 0.000 0.215 168 L C 2.154 178.810 176.870 -0.355 0.000 1.074 168 L CA 2.013 56.760 54.840 -0.155 0.000 0.760 168 L CB -0.785 41.231 42.059 -0.070 0.000 0.889 168 L HN -0.026 nan 8.230 nan 0.000 0.433 169 R N -1.146 119.128 120.500 -0.378 0.000 2.115 169 R HA -0.098 4.240 4.340 -0.002 0.000 0.226 169 R C 2.371 178.464 176.300 -0.346 0.000 1.100 169 R CA 1.197 57.022 56.100 -0.459 0.000 0.980 169 R CB -0.412 29.805 30.300 -0.138 0.000 0.875 169 R HN 0.395 nan 8.270 nan 0.000 0.445 170 R N 0.186 120.460 120.500 -0.376 0.000 2.075 170 R HA -0.159 4.180 4.340 -0.002 0.000 0.232 170 R C 1.455 177.646 176.300 -0.183 0.000 1.126 170 R CA 1.467 57.365 56.100 -0.337 0.000 0.963 170 R CB -0.202 29.755 30.300 -0.570 0.000 0.858 170 R HN 0.156 nan 8.270 nan 0.000 0.435 171 Y N 0.859 121.047 120.300 -0.188 0.000 2.145 171 Y HA -0.129 4.421 4.550 -0.001 0.000 0.286 171 Y C 2.148 177.678 175.900 -0.617 0.000 1.145 171 Y CA 0.762 58.683 58.100 -0.299 0.000 1.148 171 Y CB -0.736 37.551 38.460 -0.287 0.000 0.981 171 Y HN 0.049 nan 8.280 nan 0.000 0.507 172 L N 0.182 121.129 121.223 -0.461 0.000 2.191 172 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 172 L C 2.142 178.766 176.870 -0.409 0.000 1.103 172 L CA 1.904 56.361 54.840 -0.639 0.000 0.769 172 L CB -0.320 41.088 42.059 -1.084 0.000 0.908 172 L HN 0.404 nan 8.230 nan 0.000 0.438 173 E N -2.149 117.913 120.200 -0.228 0.000 2.473 173 E HA -0.042 4.306 4.350 -0.002 0.000 0.204 173 E C 1.347 177.905 176.600 -0.070 0.000 0.994 173 E CA -0.037 56.343 56.400 -0.034 0.000 0.945 173 E CB 0.033 29.816 29.700 0.138 0.000 0.990 173 E HN 0.303 nan 8.360 nan 0.000 0.493 174 N N 1.705 120.342 118.700 -0.104 0.000 2.216 174 N HA -0.039 4.699 4.740 -0.002 0.000 0.183 174 N C 1.334 176.791 175.510 -0.089 0.000 1.017 174 N CA 1.541 54.578 53.050 -0.022 0.000 0.861 174 N CB -0.095 38.464 38.487 0.119 0.000 0.986 174 N HN 0.314 nan 8.380 nan 0.000 0.428 175 G N 0.238 108.788 108.800 -0.416 0.000 4.125 175 G HA2 0.065 4.024 3.960 -0.002 0.000 0.301 175 G HA3 0.065 4.024 3.960 -0.002 0.000 0.301 175 G C 1.039 175.694 174.900 -0.409 0.000 1.273 175 G CA -0.394 44.325 45.100 -0.634 0.000 1.095 175 G HN 0.144 nan 8.290 nan 0.000 0.582 176 K N 0.274 120.556 120.400 -0.196 0.000 2.032 176 K HA -0.115 4.204 4.320 -0.002 0.000 0.209 176 K C 1.957 178.522 176.600 -0.059 0.000 1.048 176 K CA 1.335 57.565 56.287 -0.095 0.000 0.927 176 K CB 0.019 32.506 32.500 -0.021 0.000 0.712 176 K HN 0.390 nan 8.250 nan 0.000 0.441 177 E N -0.716 119.459 120.200 -0.041 0.000 2.268 177 E HA -0.107 4.242 4.350 -0.002 0.000 0.195 177 E C 1.118 177.706 176.600 -0.020 0.000 0.995 177 E CA 1.327 57.721 56.400 -0.010 0.000 0.836 177 E CB 0.279 29.985 29.700 0.011 0.000 0.763 177 E HN 0.435 nan 8.360 nan 0.000 0.491 178 T N 0.071 114.589 114.554 -0.059 0.000 2.980 178 T HA 0.067 4.416 4.350 -0.002 0.000 0.239 178 T C 1.918 176.554 174.700 -0.107 0.000 1.011 178 T CA 0.231 62.294 62.100 -0.061 0.000 1.171 178 T CB -0.096 68.783 68.868 0.018 0.000 0.873 178 T HN 0.070 nan 8.240 nan 0.000 0.431 179 L N 0.727 121.853 121.223 -0.161 0.000 2.270 179 L HA 0.164 4.502 4.340 -0.002 0.000 0.210 179 L C 2.209 179.134 176.870 0.092 0.000 1.104 179 L CA 0.838 55.635 54.840 -0.071 0.000 0.804 179 L CB -0.412 41.480 42.059 -0.278 0.000 0.937 179 L HN 0.234 nan 8.230 nan 0.000 0.450 180 Q N 0.789 120.621 119.800 0.052 0.000 2.246 180 Q HA 0.085 4.424 4.340 -0.002 0.000 0.202 180 Q C 0.386 176.491 176.000 0.174 0.000 0.883 180 Q CA -0.222 55.680 55.803 0.164 0.000 0.952 180 Q CB 0.354 29.169 28.738 0.130 0.000 1.078 180 Q HN 0.416 nan 8.270 nan 0.000 0.493 181 R N 0.713 121.304 120.500 0.152 0.000 2.582 181 R HA 0.293 4.632 4.340 -0.002 0.000 0.271 181 R C -0.548 175.915 176.300 0.271 0.000 1.078 181 R CA 0.233 56.428 56.100 0.159 0.000 1.127 181 R CB 1.029 31.381 30.300 0.088 0.000 1.038 181 R HN -0.196 nan 8.270 nan 0.000 0.500 182 T N 1.372 116.071 114.554 0.243 0.000 2.840 182 T HA 0.228 4.577 4.350 -0.002 0.000 0.287 182 T C -1.475 173.397 174.700 0.287 0.000 0.991 182 T CA -0.839 61.440 62.100 0.297 0.000 0.964 182 T CB 1.179 70.178 68.868 0.218 0.000 0.954 182 T HN 0.629 nan 8.240 nan 0.000 0.438 183 D N 3.614 124.241 120.400 0.379 0.000 2.349 183 D HA 0.565 5.203 4.640 -0.002 0.000 0.232 183 D C 0.085 176.555 176.300 0.285 0.000 1.071 183 D CA -0.124 54.055 54.000 0.299 0.000 0.832 183 D CB 1.588 42.565 40.800 0.295 0.000 1.086 183 D HN 0.813 nan 8.370 nan 0.000 0.504 184 A N 3.980 126.905 122.820 0.174 0.000 2.477 184 A HA 0.408 4.726 4.320 -0.002 0.000 0.246 184 A C -2.138 175.479 177.584 0.053 0.000 1.078 184 A CA -0.875 51.209 52.037 0.079 0.000 0.770 184 A CB -0.110 18.934 19.000 0.074 0.000 1.011 184 A HN 0.320 nan 8.150 nan 0.000 0.494 185 P HA 0.117 nan 4.420 nan 0.000 0.268 185 P C -0.638 176.712 177.300 0.084 0.000 1.204 185 P CA 0.200 63.327 63.100 0.045 0.000 0.768 185 P CB 0.369 31.981 31.700 -0.147 0.000 0.842 186 K N 2.308 122.791 120.400 0.138 0.000 2.206 186 K HA 0.196 4.515 4.320 -0.002 0.000 0.268 186 K C 0.268 176.958 176.600 0.150 0.000 1.111 186 K CA -0.249 56.103 56.287 0.107 0.000 0.955 186 K CB -0.058 32.485 32.500 0.072 0.000 1.406 186 K HN 0.496 nan 8.250 nan 0.000 0.427 187 T N 0.041 114.677 114.554 0.137 0.000 2.868 187 T HA 0.206 4.555 4.350 -0.002 0.000 0.292 187 T C -0.155 174.703 174.700 0.264 0.000 1.028 187 T CA -0.592 61.620 62.100 0.186 0.000 1.059 187 T CB 1.134 70.066 68.868 0.106 0.000 0.991 187 T HN 0.642 nan 8.240 nan 0.000 0.531 188 H N 0.756 119.933 119.070 0.178 0.000 3.093 188 H HA 0.392 4.946 4.556 -0.002 0.000 0.312 188 H C -2.126 173.400 175.328 0.332 0.000 1.213 188 H CA -0.857 55.314 56.048 0.205 0.000 1.366 188 H CB 1.619 31.471 29.762 0.149 0.000 1.998 188 H HN 0.724 nan 8.280 nan 0.000 0.522 189 M N 4.320 123.908 119.600 -0.020 0.000 2.324 189 M HA 0.264 4.743 4.480 -0.002 0.000 0.288 189 M C -1.199 175.129 176.300 0.045 0.000 1.097 189 M CA -0.501 54.863 55.300 0.108 0.000 0.928 189 M CB 2.072 34.862 32.600 0.317 0.000 1.648 189 M HN 0.733 nan 8.290 nan 0.000 0.460 190 T N -0.076 114.468 114.554 -0.016 0.000 2.940 190 T HA 0.624 4.973 4.350 -0.002 0.000 0.288 190 T C -1.087 173.305 174.700 -0.513 0.000 1.033 190 T CA -0.546 61.433 62.100 -0.202 0.000 1.033 190 T CB 1.575 70.440 68.868 -0.006 0.000 1.079 190 T HN 0.800 nan 8.240 nan 0.000 0.496 191 H N 0.154 118.620 119.070 -1.007 0.000 2.840 191 H HA 0.526 5.081 4.556 -0.002 0.000 0.340 191 H C -1.651 173.130 175.328 -0.911 0.000 1.004 191 H CA -0.549 54.865 56.048 -1.057 0.000 1.288 191 H CB 0.863 29.622 29.762 -1.672 0.000 1.607 191 H HN 0.886 nan 8.280 nan 0.000 0.522 192 H N 3.165 121.781 119.070 -0.756 0.000 2.924 192 H HA 0.563 5.118 4.556 -0.002 0.000 0.333 192 H C -0.709 174.286 175.328 -0.554 0.000 0.979 192 H CA -0.531 55.192 56.048 -0.541 0.000 1.326 192 H CB 1.755 31.335 29.762 -0.303 0.000 1.600 192 H HN 0.833 nan 8.280 nan 0.000 0.520 193 A N 3.196 125.792 122.820 -0.374 0.000 2.409 193 A HA 0.320 4.638 4.320 -0.002 0.000 0.267 193 A C 0.903 178.410 177.584 -0.128 0.000 1.127 193 A CA -0.402 51.492 52.037 -0.238 0.000 0.795 193 A CB 0.112 19.026 19.000 -0.145 0.000 1.061 193 A HN 0.599 nan 8.150 nan 0.000 0.502 194 V N 2.708 122.556 119.914 -0.109 0.000 2.278 194 V HA -0.053 4.065 4.120 -0.002 0.000 0.231 194 V C 2.073 178.140 176.094 -0.045 0.000 1.048 194 V CA 1.904 64.159 62.300 -0.076 0.000 1.015 194 V CB -1.151 30.628 31.823 -0.073 0.000 0.652 194 V HN 0.877 nan 8.190 nan 0.000 0.466 195 S N -0.715 114.971 115.700 -0.022 0.000 3.164 195 S HA 0.040 4.509 4.470 -0.002 0.000 0.198 195 S C 1.203 175.815 174.600 0.020 0.000 1.108 195 S CA 0.725 58.929 58.200 0.007 0.000 1.501 195 S CB 0.410 63.627 63.200 0.028 0.000 0.788 195 S HN 0.624 nan 8.310 nan 0.000 0.552 196 D N -1.743 118.697 120.400 0.067 0.000 2.423 196 D HA 0.212 4.851 4.640 -0.002 0.000 0.212 196 D C 1.651 177.954 176.300 0.005 0.000 1.060 196 D CA 0.495 54.517 54.000 0.036 0.000 0.872 196 D CB 0.065 40.891 40.800 0.043 0.000 1.012 196 D HN 0.496 nan 8.370 nan 0.000 0.503 197 H N -0.535 118.522 119.070 -0.023 0.000 2.431 197 H HA 0.149 4.704 4.556 -0.002 0.000 0.295 197 H C 0.248 175.557 175.328 -0.031 0.000 1.038 197 H CA 0.722 56.757 56.048 -0.021 0.000 1.360 197 H CB 0.797 30.547 29.762 -0.020 0.000 1.433 197 H HN 0.106 nan 8.280 nan 0.000 0.536 198 E N 0.283 120.529 120.200 0.075 0.000 2.264 198 E HA 0.671 5.019 4.350 -0.002 0.000 0.260 198 E C -0.732 175.836 176.600 -0.054 0.000 0.961 198 E CA -0.891 55.508 56.400 -0.002 0.000 0.834 198 E CB 2.550 32.238 29.700 -0.019 0.000 1.230 198 E HN 0.216 nan 8.360 nan 0.000 0.412 199 A N 0.261 123.022 122.820 -0.099 0.000 2.587 199 A HA 0.651 4.970 4.320 -0.002 0.000 0.293 199 A C -1.033 176.423 177.584 -0.213 0.000 1.087 199 A CA -0.635 51.302 52.037 -0.167 0.000 0.692 199 A CB 1.697 20.613 19.000 -0.139 0.000 1.291 199 A HN 0.383 nan 8.150 nan 0.000 0.407 200 T N 2.013 116.408 114.554 -0.265 0.000 2.786 200 T HA 0.553 4.901 4.350 -0.002 0.000 0.283 200 T C -0.510 174.006 174.700 -0.308 0.000 0.992 200 T CA -0.154 61.785 62.100 -0.269 0.000 0.954 200 T CB 0.494 69.232 68.868 -0.217 0.000 0.934 200 T HN 0.449 nan 8.240 nan 0.000 0.440 201 L N 3.459 124.476 121.223 -0.344 0.000 2.289 201 L HA 0.616 4.955 4.340 -0.002 0.000 0.285 201 L C 0.380 177.121 176.870 -0.214 0.000 1.049 201 L CA -0.766 53.890 54.840 -0.306 0.000 0.804 201 L CB 1.412 43.257 42.059 -0.358 0.000 1.195 201 L HN 0.435 nan 8.230 nan 0.000 0.428 202 R N 2.758 123.218 120.500 -0.067 0.000 2.435 202 R HA 0.334 4.673 4.340 -0.002 0.000 0.308 202 R C -1.293 175.086 176.300 0.131 0.000 0.975 202 R CA -0.472 55.612 56.100 -0.027 0.000 0.867 202 R CB 1.441 31.522 30.300 -0.365 0.000 1.171 202 R HN 0.649 nan 8.270 nan 0.000 0.470 203 c N 6.157 124.971 118.600 0.357 0.000 2.464 203 c HA 0.375 4.944 4.570 -0.002 0.000 0.370 203 c C -0.538 173.625 174.090 0.122 0.000 1.267 203 c CA -0.423 56.033 56.329 0.212 0.000 1.781 203 c CB -0.769 41.722 42.510 -0.031 0.000 2.431 203 c HN 0.825 nan 8.230 nan 0.000 0.556 204 W N 3.747 125.151 121.300 0.173 0.000 2.449 204 W HA 0.581 5.240 4.660 -0.002 0.000 0.331 204 W C 0.006 176.664 176.519 0.230 0.000 1.119 204 W CA -0.423 57.077 57.345 0.258 0.000 1.240 204 W CB 1.147 30.794 29.460 0.310 0.000 1.251 204 W HN 0.790 nan 8.180 nan 0.000 0.576 205 A N 4.375 127.522 122.820 0.545 0.000 2.446 205 A HA 0.749 5.067 4.320 -0.002 0.000 0.282 205 A C -1.433 176.502 177.584 0.586 0.000 1.102 205 A CA -0.565 51.716 52.037 0.406 0.000 0.737 205 A CB 0.456 19.551 19.000 0.158 0.000 1.212 205 A HN 0.636 nan 8.150 nan 0.000 0.434 206 L N 0.838 122.346 121.223 0.476 0.000 2.323 206 L HA 0.631 4.969 4.340 -0.002 0.000 0.265 206 L C 0.776 177.822 176.870 0.294 0.000 1.012 206 L CA -0.956 54.107 54.840 0.371 0.000 0.820 206 L CB 1.916 44.105 42.059 0.218 0.000 1.334 206 L HN 0.813 nan 8.230 nan 0.000 0.427 207 S N 1.117 116.883 115.700 0.110 0.000 3.749 207 S HA -0.193 4.276 4.470 -0.002 0.000 0.348 207 S C -0.454 174.224 174.600 0.130 0.000 1.045 207 S CA 0.711 58.942 58.200 0.051 0.000 1.051 207 S CB -1.348 61.886 63.200 0.056 0.000 0.898 207 S HN 0.535 nan 8.310 nan 0.000 0.472 208 F N -0.575 119.468 119.950 0.155 0.000 2.492 208 F HA 0.858 5.384 4.527 -0.002 0.000 0.327 208 F C -0.620 175.432 175.800 0.419 0.000 1.079 208 F CA -1.501 56.606 58.000 0.179 0.000 0.967 208 F CB 0.853 39.821 39.000 -0.053 0.000 1.169 208 F HN 0.081 nan 8.300 nan 0.000 0.472 209 Y N 3.105 123.701 120.300 0.495 0.000 2.457 209 Y HA 0.655 5.204 4.550 -0.002 0.000 0.343 209 Y C -2.977 173.235 175.900 0.519 0.000 0.994 209 Y CA -2.633 55.768 58.100 0.500 0.000 1.031 209 Y CB 2.626 41.268 38.460 0.304 0.000 1.246 209 Y HN 0.465 nan 8.280 nan 0.000 0.449 210 P HA 0.306 nan 4.420 nan 0.000 0.293 210 P C -0.502 176.784 177.300 -0.023 0.000 1.304 210 P CA -0.066 62.700 63.100 -0.557 0.000 0.767 210 P CB 0.883 32.243 31.700 -0.566 0.000 1.247 211 A N -1.060 121.553 122.820 -0.344 0.000 2.235 211 A HA -0.012 4.307 4.320 -0.002 0.000 0.208 211 A C 0.884 178.402 177.584 -0.111 0.000 1.172 211 A CA 0.619 52.411 52.037 -0.407 0.000 0.786 211 A CB -1.104 17.202 19.000 -1.156 0.000 0.804 211 A HN 0.533 nan 8.150 nan 0.000 0.479 212 E N 0.516 120.636 120.200 -0.133 0.000 2.166 212 E HA 0.496 4.845 4.350 -0.002 0.000 0.279 212 E C -0.680 175.865 176.600 -0.092 0.000 1.095 212 E CA 0.159 56.482 56.400 -0.129 0.000 0.888 212 E CB 0.011 29.606 29.700 -0.174 0.000 1.041 212 E HN 0.418 nan 8.360 nan 0.000 0.414 213 I N 3.425 123.959 120.570 -0.059 0.000 2.841 213 I HA 0.420 4.589 4.170 -0.002 0.000 0.298 213 I C -1.418 174.649 176.117 -0.084 0.000 1.304 213 I CA -0.398 60.850 61.300 -0.086 0.000 1.019 213 I CB 2.297 40.118 38.000 -0.298 0.000 1.282 213 I HN 0.503 nan 8.210 nan 0.000 0.432 214 T N 7.051 121.557 114.554 -0.081 0.000 2.848 214 T HA 0.577 4.926 4.350 -0.002 0.000 0.285 214 T C -0.772 173.882 174.700 -0.076 0.000 0.995 214 T CA -0.560 61.500 62.100 -0.067 0.000 0.970 214 T CB 1.487 70.325 68.868 -0.051 0.000 0.976 214 T HN 0.319 nan 8.240 nan 0.000 0.441 215 L N 3.153 124.330 121.223 -0.078 0.000 2.343 215 L HA 0.600 4.938 4.340 -0.002 0.000 0.278 215 L C -0.236 176.576 176.870 -0.097 0.000 0.996 215 L CA -0.826 53.947 54.840 -0.111 0.000 0.831 215 L CB 1.694 43.676 42.059 -0.128 0.000 1.232 215 L HN 0.668 nan 8.230 nan 0.000 0.413 216 T N -0.373 114.120 114.554 -0.101 0.000 2.829 216 T HA 0.431 4.780 4.350 -0.002 0.000 0.280 216 T C -0.784 173.888 174.700 -0.046 0.000 0.999 216 T CA -0.543 61.538 62.100 -0.033 0.000 0.983 216 T CB 1.446 70.306 68.868 -0.014 0.000 0.968 216 T HN 0.332 nan 8.240 nan 0.000 0.446 217 W N 1.661 123.018 121.300 0.095 0.000 2.448 217 W HA 0.586 5.244 4.660 -0.002 0.000 0.339 217 W C 0.344 176.935 176.519 0.121 0.000 1.124 217 W CA -0.403 57.027 57.345 0.141 0.000 1.262 217 W CB 1.109 30.661 29.460 0.154 0.000 1.251 217 W HN 0.569 nan 8.180 nan 0.000 0.597 218 Q N 2.882 123.026 119.800 0.572 0.000 2.430 218 Q HA 0.268 4.607 4.340 -0.002 0.000 0.253 218 Q C -1.289 174.762 176.000 0.086 0.000 0.945 218 Q CA -0.950 54.999 55.803 0.243 0.000 0.964 218 Q CB 1.305 30.138 28.738 0.158 0.000 1.460 218 Q HN 0.656 nan 8.270 nan 0.000 0.428 219 R N 2.259 122.598 120.500 -0.269 0.000 2.540 219 R HA 0.529 4.868 4.340 -0.002 0.000 0.287 219 R C 0.224 176.375 176.300 -0.249 0.000 0.980 219 R CA 0.382 56.108 56.100 -0.624 0.000 0.966 219 R CB 1.168 30.782 30.300 -1.143 0.000 1.106 219 R HN 0.863 nan 8.270 nan 0.000 0.480 220 D N 0.349 120.647 120.400 -0.171 0.000 4.192 220 D HA -0.312 4.327 4.640 -0.002 0.000 0.230 220 D C 0.536 176.814 176.300 -0.037 0.000 1.345 220 D CA 3.083 57.035 54.000 -0.080 0.000 2.318 220 D CB -1.254 39.490 40.800 -0.094 0.000 1.238 220 D HN 0.789 nan 8.370 nan 0.000 0.417 221 G N -0.959 107.813 108.800 -0.046 0.000 2.830 221 G HA2 0.437 4.395 3.960 -0.002 0.000 0.177 221 G HA3 0.437 4.395 3.960 -0.002 0.000 0.177 221 G C -0.538 174.342 174.900 -0.035 0.000 1.649 221 G CA 0.186 45.270 45.100 -0.027 0.000 0.867 221 G HN 0.335 nan 8.290 nan 0.000 0.780 222 E N 1.423 121.600 120.200 -0.037 0.000 2.410 222 E HA 0.360 4.709 4.350 -0.002 0.000 0.255 222 E C -0.101 176.478 176.600 -0.035 0.000 1.194 222 E CA -0.015 56.362 56.400 -0.039 0.000 0.955 222 E CB 0.679 30.362 29.700 -0.029 0.000 0.988 222 E HN 0.490 nan 8.360 nan 0.000 0.461 223 D N 0.150 120.533 120.400 -0.027 0.000 2.453 223 D HA 0.240 4.879 4.640 -0.002 0.000 0.282 223 D C -0.567 175.755 176.300 0.037 0.000 1.222 223 D CA -0.564 53.440 54.000 0.007 0.000 1.079 223 D CB 0.278 41.074 40.800 -0.008 0.000 1.128 223 D HN 0.248 nan 8.370 nan 0.000 0.568 224 Q N -1.853 117.997 119.800 0.083 0.000 2.313 224 Q HA 0.395 4.734 4.340 -0.002 0.000 0.255 224 Q C -1.396 174.673 176.000 0.115 0.000 0.944 224 Q CA -0.449 55.414 55.803 0.101 0.000 0.881 224 Q CB 1.479 30.303 28.738 0.144 0.000 1.375 224 Q HN 0.440 nan 8.270 nan 0.000 0.422 225 T N 1.914 116.514 114.554 0.077 0.000 3.132 225 T HA 0.115 4.464 4.350 -0.002 0.000 0.274 225 T C 0.663 175.397 174.700 0.057 0.000 1.011 225 T CA -0.155 61.988 62.100 0.070 0.000 0.899 225 T CB 0.291 69.186 68.868 0.044 0.000 1.089 225 T HN 0.585 nan 8.240 nan 0.000 0.543 226 Q N 0.822 120.658 119.800 0.059 0.000 2.451 226 Q HA 0.106 4.445 4.340 -0.002 0.000 0.206 226 Q C 0.800 176.826 176.000 0.044 0.000 0.947 226 Q CA 0.683 56.513 55.803 0.045 0.000 0.937 226 Q CB 0.267 29.030 28.738 0.042 0.000 1.025 226 Q HN 0.230 nan 8.270 nan 0.000 0.511 227 D N -0.744 119.691 120.400 0.058 0.000 2.480 227 D HA 0.032 4.670 4.640 -0.002 0.000 0.276 227 D C -0.671 175.653 176.300 0.039 0.000 1.294 227 D CA 0.107 54.128 54.000 0.034 0.000 0.829 227 D CB 0.739 41.554 40.800 0.026 0.000 1.242 227 D HN -0.139 nan 8.370 nan 0.000 0.513 228 T N 1.355 115.961 114.554 0.087 0.000 2.784 228 T HA 0.068 4.417 4.350 -0.002 0.000 0.291 228 T C 0.084 174.836 174.700 0.087 0.000 0.942 228 T CA 0.237 62.416 62.100 0.131 0.000 1.161 228 T CB 0.824 69.782 68.868 0.150 0.000 0.885 228 T HN -0.002 nan 8.240 nan 0.000 0.534 229 E N 3.673 123.939 120.200 0.110 0.000 2.081 229 E HA 0.349 4.698 4.350 -0.002 0.000 0.276 229 E C -1.166 175.449 176.600 0.025 0.000 0.950 229 E CA -0.700 55.750 56.400 0.082 0.000 0.776 229 E CB 0.575 30.366 29.700 0.151 0.000 1.094 229 E HN 0.337 nan 8.360 nan 0.000 0.402 230 L N 5.835 126.996 121.223 -0.105 0.000 2.313 230 L HA 0.318 4.657 4.340 -0.002 0.000 0.283 230 L C -0.613 176.006 176.870 -0.417 0.000 1.013 230 L CA -0.772 53.939 54.840 -0.216 0.000 0.816 230 L CB 1.649 43.649 42.059 -0.099 0.000 1.236 230 L HN 0.344 nan 8.230 nan 0.000 0.419 231 V N 1.091 120.572 119.914 -0.723 0.000 2.785 231 V HA 0.480 4.599 4.120 -0.002 0.000 0.300 231 V C 0.285 176.182 176.094 -0.328 0.000 1.062 231 V CA -0.978 60.953 62.300 -0.616 0.000 1.029 231 V CB 0.921 32.217 31.823 -0.880 0.000 1.024 231 V HN 0.763 nan 8.190 nan 0.000 0.477 232 E N 1.342 121.415 120.200 -0.211 0.000 2.413 232 E HA 0.118 4.467 4.350 -0.002 0.000 0.263 232 E C 0.015 176.568 176.600 -0.077 0.000 1.015 232 E CA 0.027 56.355 56.400 -0.120 0.000 0.916 232 E CB 0.470 30.118 29.700 -0.087 0.000 0.947 232 E HN 0.823 nan 8.360 nan 0.000 0.440 233 T N 4.273 118.810 114.554 -0.029 0.000 2.871 233 T HA 0.039 4.388 4.350 -0.002 0.000 0.296 233 T C 0.342 175.092 174.700 0.082 0.000 0.998 233 T CA 0.257 62.391 62.100 0.056 0.000 1.162 233 T CB -0.022 68.872 68.868 0.043 0.000 0.947 233 T HN 0.396 nan 8.240 nan 0.000 0.536 234 R N 3.491 124.082 120.500 0.151 0.000 2.670 234 R HA 0.530 4.869 4.340 -0.002 0.000 0.289 234 R C -3.168 173.278 176.300 0.244 0.000 0.965 234 R CA -2.540 53.658 56.100 0.165 0.000 0.899 234 R CB 1.250 31.614 30.300 0.107 0.000 1.173 234 R HN 0.254 nan 8.270 nan 0.000 0.456 235 P HA 0.008 nan 4.420 nan 0.000 0.268 235 P C -0.019 177.240 177.300 -0.069 0.000 1.204 235 P CA 0.092 63.182 63.100 -0.017 0.000 0.768 235 P CB 1.411 33.104 31.700 -0.011 0.000 0.842 236 A N 3.311 126.030 122.820 -0.167 0.000 1.970 236 A HA 0.286 4.605 4.320 -0.002 0.000 0.216 236 A C 1.616 179.141 177.584 -0.098 0.000 1.170 236 A CA 1.340 53.317 52.037 -0.099 0.000 0.645 236 A CB -1.148 17.786 19.000 -0.110 0.000 0.816 236 A HN 0.692 nan 8.150 nan 0.000 0.447 237 G N -0.216 108.494 108.800 -0.150 0.000 2.148 237 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.203 237 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.203 237 G C 0.044 174.877 174.900 -0.112 0.000 0.993 237 G CA 0.689 45.721 45.100 -0.112 0.000 0.661 237 G HN 0.824 nan 8.290 nan 0.000 0.518 238 D N -0.829 119.487 120.400 -0.140 0.000 2.535 238 D HA 0.435 5.073 4.640 -0.002 0.000 0.229 238 D C 1.569 177.787 176.300 -0.136 0.000 1.238 238 D CA 0.451 54.384 54.000 -0.113 0.000 0.824 238 D CB -0.193 40.555 40.800 -0.087 0.000 1.045 238 D HN 1.478 nan 8.370 nan 0.000 0.500 239 G N 0.430 109.112 108.800 -0.197 0.000 2.232 239 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.226 239 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.226 239 G C 0.483 175.209 174.900 -0.290 0.000 0.996 239 G CA 0.331 45.305 45.100 -0.211 0.000 0.626 239 G HN 0.773 nan 8.290 nan 0.000 0.509 240 T N -1.046 113.307 114.554 -0.335 0.000 2.952 240 T HA 0.805 5.154 4.350 -0.002 0.000 0.286 240 T C -0.237 174.082 174.700 -0.635 0.000 1.024 240 T CA -0.784 61.122 62.100 -0.323 0.000 1.029 240 T CB 2.324 71.108 68.868 -0.139 0.000 1.094 240 T HN 0.343 nan 8.240 nan 0.000 0.515 241 F N -0.281 119.409 119.950 -0.433 0.000 2.618 241 F HA 0.637 5.163 4.527 -0.002 0.000 0.332 241 F C 0.389 175.702 175.800 -0.811 0.000 1.061 241 F CA -1.071 56.585 58.000 -0.573 0.000 0.974 241 F CB 2.265 40.931 39.000 -0.556 0.000 1.310 241 F HN 0.508 nan 8.300 nan 0.000 0.491 242 Q N 1.022 120.780 119.800 -0.070 0.000 2.359 242 Q HA 0.565 4.904 4.340 -0.002 0.000 0.274 242 Q C -1.490 174.744 176.000 0.390 0.000 1.074 242 Q CA -1.218 54.720 55.803 0.226 0.000 0.810 242 Q CB 3.625 32.519 28.738 0.260 0.000 1.342 242 Q HN 0.494 nan 8.270 nan 0.000 0.427 243 K N 1.966 122.665 120.400 0.499 0.000 2.542 243 K HA 0.472 4.791 4.320 -0.002 0.000 0.259 243 K C -1.846 174.900 176.600 0.243 0.000 0.932 243 K CA -0.628 55.818 56.287 0.265 0.000 0.820 243 K CB 1.775 34.412 32.500 0.229 0.000 1.345 243 K HN 0.685 nan 8.250 nan 0.000 0.432 244 W N 1.526 122.800 121.300 -0.043 0.000 2.820 244 W HA 0.853 5.512 4.660 -0.002 0.000 0.350 244 W C -1.650 174.804 176.519 -0.109 0.000 1.116 244 W CA -1.135 56.078 57.345 -0.219 0.000 1.146 244 W CB 1.273 30.286 29.460 -0.745 0.000 1.433 244 W HN 0.648 nan 8.180 nan 0.000 0.561 245 A N 1.209 124.255 122.820 0.377 0.000 2.422 245 A HA 0.877 5.196 4.320 -0.002 0.000 0.302 245 A C -1.337 176.690 177.584 0.739 0.000 1.041 245 A CA -0.481 51.822 52.037 0.444 0.000 0.708 245 A CB 1.363 20.527 19.000 0.273 0.000 1.257 245 A HN 1.270 nan 8.150 nan 0.000 0.414 246 A N 0.732 123.890 122.820 0.564 0.000 2.485 246 A HA 0.938 5.256 4.320 -0.002 0.000 0.292 246 A C -0.643 176.848 177.584 -0.155 0.000 1.147 246 A CA -0.161 51.990 52.037 0.190 0.000 0.750 246 A CB 1.445 20.513 19.000 0.113 0.000 1.331 246 A HN 2.205 nan 8.150 nan 0.000 0.419 247 V N -2.080 117.586 119.914 -0.413 0.000 2.971 247 V HA 0.705 4.824 4.120 -0.002 0.000 0.309 247 V C -0.761 175.117 176.094 -0.359 0.000 1.130 247 V CA -0.839 61.186 62.300 -0.457 0.000 0.964 247 V CB 1.316 32.652 31.823 -0.811 0.000 1.029 247 V HN 0.762 nan 8.190 nan 0.000 0.427 248 V N 3.422 123.182 119.914 -0.256 0.000 2.320 248 V HA 0.363 4.482 4.120 -0.002 0.000 0.265 248 V C 0.201 176.148 176.094 -0.245 0.000 1.048 248 V CA -0.355 61.821 62.300 -0.207 0.000 0.865 248 V CB 0.803 32.556 31.823 -0.117 0.000 1.043 248 V HN 0.725 nan 8.190 nan 0.000 0.474 249 V N 5.981 125.711 119.914 -0.306 0.000 2.465 249 V HA 0.363 4.481 4.120 -0.002 0.000 0.279 249 V C -2.264 173.740 176.094 -0.150 0.000 1.045 249 V CA -2.384 59.717 62.300 -0.331 0.000 0.938 249 V CB 1.175 32.736 31.823 -0.438 0.000 0.986 249 V HN 0.624 nan 8.190 nan 0.000 0.467 250 P HA 0.163 nan 4.420 nan 0.000 0.271 250 P C 0.007 177.302 177.300 -0.008 0.000 1.233 250 P CA -0.008 63.085 63.100 -0.012 0.000 0.764 250 P CB 0.382 32.101 31.700 0.031 0.000 0.825 251 S N 2.364 118.061 115.700 -0.005 0.000 2.516 251 S HA 0.449 4.917 4.470 -0.002 0.000 0.282 251 S C 1.285 175.897 174.600 0.019 0.000 1.286 251 S CA 0.360 58.561 58.200 0.002 0.000 1.066 251 S CB 0.021 63.221 63.200 0.001 0.000 0.884 251 S HN 0.887 nan 8.310 nan 0.000 0.491 252 G N 2.441 111.261 108.800 0.033 0.000 2.255 252 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.196 252 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.196 252 G C 0.556 175.497 174.900 0.068 0.000 0.998 252 G CA 0.005 45.131 45.100 0.044 0.000 0.656 252 G HN 0.634 nan 8.290 nan 0.000 0.490 253 Q N -0.038 119.817 119.800 0.091 0.000 2.280 253 Q HA 0.195 4.534 4.340 -0.002 0.000 0.201 253 Q C 1.309 177.454 176.000 0.243 0.000 0.890 253 Q CA 0.487 56.387 55.803 0.163 0.000 0.947 253 Q CB 0.470 29.340 28.738 0.219 0.000 1.081 253 Q HN 0.640 nan 8.270 nan 0.000 0.502 254 E N 0.678 120.971 120.200 0.154 0.000 2.482 254 E HA -0.091 4.258 4.350 -0.002 0.000 0.196 254 E C 1.534 178.260 176.600 0.211 0.000 1.047 254 E CA 0.422 56.923 56.400 0.169 0.000 0.869 254 E CB 0.166 29.929 29.700 0.106 0.000 0.836 254 E HN 0.329 nan 8.360 nan 0.000 0.520 255 Q N 0.174 120.074 119.800 0.166 0.000 2.083 255 Q HA 0.014 4.353 4.340 -0.002 0.000 0.198 255 Q C 1.527 177.613 176.000 0.143 0.000 0.969 255 Q CA 0.888 56.770 55.803 0.130 0.000 0.838 255 Q CB 0.150 28.939 28.738 0.084 0.000 0.900 255 Q HN 0.222 nan 8.270 nan 0.000 0.436 256 R N -0.872 119.719 120.500 0.151 0.000 2.334 256 R HA 0.122 4.461 4.340 -0.002 0.000 0.216 256 R C -0.269 176.089 176.300 0.096 0.000 0.905 256 R CA -0.101 56.057 56.100 0.098 0.000 1.064 256 R CB 0.385 30.709 30.300 0.039 0.000 1.046 256 R HN 0.142 nan 8.270 nan 0.000 0.508 257 Y N 2.074 122.453 120.300 0.132 0.000 2.365 257 Y HA 0.057 4.606 4.550 -0.002 0.000 0.340 257 Y C 0.734 176.832 175.900 0.329 0.000 1.016 257 Y CA 0.176 58.395 58.100 0.199 0.000 1.196 257 Y CB 1.182 39.707 38.460 0.109 0.000 1.167 257 Y HN -0.051 nan 8.280 nan 0.000 0.509 258 T N 0.738 115.592 114.554 0.501 0.000 2.863 258 T HA 0.434 4.783 4.350 -0.002 0.000 0.285 258 T C -0.726 174.154 174.700 0.301 0.000 1.009 258 T CA -0.914 61.416 62.100 0.383 0.000 0.989 258 T CB 1.082 70.089 68.868 0.232 0.000 1.004 258 T HN 0.678 nan 8.240 nan 0.000 0.455 259 c N 3.345 121.889 118.600 -0.094 0.000 2.370 259 c HA 0.590 5.159 4.570 -0.002 0.000 0.354 259 c C -0.460 173.407 174.090 -0.372 0.000 1.218 259 c CA -0.298 55.674 56.329 -0.596 0.000 2.154 259 c CB -0.423 41.578 42.510 -0.848 0.000 2.391 259 c HN 1.007 nan 8.230 nan 0.000 0.540 260 H N 3.718 122.593 119.070 -0.326 0.000 2.823 260 H HA 0.423 4.977 4.556 -0.002 0.000 0.332 260 H C -1.071 174.156 175.328 -0.168 0.000 0.980 260 H CA -0.231 55.710 56.048 -0.178 0.000 1.286 260 H CB 1.866 31.560 29.762 -0.113 0.000 1.541 260 H HN 0.492 nan 8.280 nan 0.000 0.521 261 V N 4.753 124.622 119.914 -0.075 0.000 2.357 261 V HA 0.229 4.348 4.120 -0.002 0.000 0.284 261 V C -0.085 175.987 176.094 -0.036 0.000 1.018 261 V CA -0.607 61.644 62.300 -0.081 0.000 0.841 261 V CB 1.684 33.445 31.823 -0.104 0.000 0.991 261 V HN 0.700 nan 8.190 nan 0.000 0.437 262 Q N 3.871 123.652 119.800 -0.031 0.000 2.337 262 Q HA 0.624 4.963 4.340 -0.002 0.000 0.266 262 Q C -0.848 175.170 176.000 0.030 0.000 1.023 262 Q CA -0.557 55.246 55.803 -0.001 0.000 0.829 262 Q CB 2.834 31.567 28.738 -0.009 0.000 1.306 262 Q HN 0.841 nan 8.270 nan 0.000 0.449 263 H N 0.269 119.287 119.070 -0.087 0.000 3.054 263 H HA 0.201 4.756 4.556 -0.002 0.000 0.271 263 H C -0.418 174.883 175.328 -0.044 0.000 1.551 263 H CA -0.340 55.652 56.048 -0.092 0.000 1.196 263 H CB 1.742 31.437 29.762 -0.111 0.000 1.867 263 H HN 0.740 nan 8.280 nan 0.000 0.637 264 E N -0.554 119.463 120.200 -0.306 0.000 2.413 264 E HA 0.118 4.467 4.350 -0.002 0.000 0.203 264 E C 1.391 178.026 176.600 0.059 0.000 0.957 264 E CA 0.466 56.789 56.400 -0.128 0.000 0.950 264 E CB 0.853 30.428 29.700 -0.208 0.000 0.957 264 E HN 0.631 nan 8.360 nan 0.000 0.497 265 G N 1.236 110.209 108.800 0.289 0.000 2.880 265 G HA2 0.092 4.051 3.960 -0.002 0.000 0.209 265 G HA3 0.092 4.051 3.960 -0.002 0.000 0.209 265 G C 0.603 175.613 174.900 0.184 0.000 1.157 265 G CA -0.157 45.112 45.100 0.282 0.000 0.779 265 G HN -0.001 nan 8.290 nan 0.000 0.539 266 L N 1.261 122.586 121.223 0.169 0.000 2.262 266 L HA 0.272 4.611 4.340 -0.002 0.000 0.288 266 L C -1.295 175.611 176.870 0.059 0.000 1.035 266 L CA -1.706 53.186 54.840 0.087 0.000 0.820 266 L CB 2.207 44.303 42.059 0.062 0.000 1.204 266 L HN -0.021 nan 8.230 nan 0.000 0.424 267 P HA -0.057 nan 4.420 nan 0.000 0.213 267 P C -0.376 176.938 177.300 0.025 0.000 1.170 267 P CA 1.109 64.230 63.100 0.033 0.000 0.889 267 P CB 0.270 31.988 31.700 0.030 0.000 0.782 268 K N 0.211 120.624 120.400 0.021 0.000 2.213 268 K HA 0.350 4.668 4.320 -0.002 0.000 0.270 268 K C -2.499 174.109 176.600 0.013 0.000 1.002 268 K CA -2.122 54.175 56.287 0.016 0.000 0.868 268 K CB 0.569 33.076 32.500 0.011 0.000 1.093 268 K HN -0.054 nan 8.250 nan 0.000 0.454 269 P HA 0.008 nan 4.420 nan 0.000 0.264 269 P C -0.464 176.824 177.300 -0.019 0.000 1.236 269 P CA 0.159 63.268 63.100 0.015 0.000 0.811 269 P CB 0.283 32.011 31.700 0.046 0.000 0.840 270 L N 3.271 124.467 121.223 -0.046 0.000 2.452 270 L HA 0.277 4.615 4.340 -0.002 0.000 0.267 270 L C 0.623 177.389 176.870 -0.174 0.000 1.188 270 L CA 0.521 55.312 54.840 -0.081 0.000 0.821 270 L CB 0.550 42.577 42.059 -0.053 0.000 1.102 270 L HN 0.295 nan 8.230 nan 0.000 0.470 271 T N 3.887 118.329 114.554 -0.185 0.000 2.949 271 T HA 0.594 4.943 4.350 -0.002 0.000 0.300 271 T C -0.484 174.127 174.700 -0.148 0.000 0.988 271 T CA -0.506 61.419 62.100 -0.290 0.000 0.993 271 T CB 1.129 69.789 68.868 -0.347 0.000 0.984 271 T HN 0.277 nan 8.240 nan 0.000 0.442 272 L N 1.479 122.629 121.223 -0.122 0.000 2.279 272 L HA 0.895 5.234 4.340 -0.002 0.000 0.262 272 L C -0.154 176.753 176.870 0.061 0.000 1.019 272 L CA -1.368 53.463 54.840 -0.014 0.000 0.823 272 L CB 1.691 43.767 42.059 0.028 0.000 1.358 272 L HN 0.469 nan 8.230 nan 0.000 0.432 273 R N 0.375 120.954 120.500 0.131 0.000 2.579 273 R HA 0.135 4.473 4.340 -0.002 0.000 0.260 273 R C -1.988 174.440 176.300 0.213 0.000 1.103 273 R CA -0.596 55.627 56.100 0.206 0.000 0.942 273 R CB 1.697 32.076 30.300 0.132 0.000 1.251 273 R HN 0.864 nan 8.270 nan 0.000 0.450 274 W N 6.024 127.381 121.300 0.095 0.000 2.565 274 W HA 0.156 4.814 4.660 -0.002 0.000 0.325 274 W C -1.125 175.389 176.519 -0.008 0.000 1.408 274 W CA 0.642 58.009 57.345 0.036 0.000 1.350 274 W CB 0.631 30.090 29.460 -0.002 0.000 1.426 274 W HN 0.716 nan 8.180 nan 0.000 0.538 275 E N 0.000 119.724 120.200 -0.793 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 275 E CA 0.000 55.903 56.400 -0.829 0.000 0.976 275 E CB 0.000 29.483 29.700 -0.362 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440