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 3i4z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAANASSAE AYRVLSRAFR FDNEDQKLWW HSTAPMFAKM LETANYTTPC DATA SEQUENCE QYQYLITYKE CVIPSLGCYP TNSAPRWLSI LTRYGTPFEL SLNCSNSIVR DATA SEQUENCE YTFEPINQHT GTDKDPFNTH AIWESLQHLL PLEKSIDLEW FRHFKHDLTL DATA SEQUENCE NSEESAFLAH NDRLVGGTIR TQNKLALDLK DGRFALKTYI YPALKAVVTG DATA SEQUENCE KTIHELVFGS VRRLAVREPR ILPPLNMLEE YIRSRGSKST ASPRLVSCDL DATA SEQUENCE TSPAKSRIKI YLLEQMVSLE AMEDLWTLGG RRRDASTLEG LSLVRELWDL DATA SEQUENCE IQLSPGLKSY PAPYLPLGVI PDERLPLMAN FTLHQNDPVP EPQVYFTTFG DATA SEQUENCE MNDMAVADAL TTFFERRGWS EMARTYETTL KSYYPHADHD KLNYLHAYIS DATA SEQUENCE FSYRDRTPYL SVYLQSFETG DWAVAXXXXX XXXXXXXXXX XXXXXPDLSK DATA SEQUENCE TGVYYSGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 1.282 121.692 120.400 0.018 0.000 2.524 2 K HA 0.427 4.747 4.320 -0.001 0.000 0.279 2 K C -0.691 175.915 176.600 0.010 0.000 0.993 2 K CA 0.426 56.724 56.287 0.019 0.000 1.030 2 K CB 0.538 33.050 32.500 0.020 0.000 0.891 2 K HN 0.681 nan 8.250 nan 0.000 0.488 3 A N 3.042 125.865 122.820 0.006 0.000 2.322 3 A HA 0.673 4.992 4.320 -0.001 0.000 0.327 3 A C -0.767 176.803 177.584 -0.024 0.000 1.134 3 A CA -0.510 51.522 52.037 -0.010 0.000 0.831 3 A CB 1.258 20.255 19.000 -0.005 0.000 1.288 3 A HN 0.874 nan 8.150 nan 0.000 0.472 4 A N 1.185 123.980 122.820 -0.041 0.000 2.531 4 A HA 0.416 4.736 4.320 -0.001 0.000 0.236 4 A C 0.190 177.736 177.584 -0.064 0.000 1.062 4 A CA 0.172 52.180 52.037 -0.048 0.000 0.760 4 A CB -0.276 18.684 19.000 -0.067 0.000 0.995 4 A HN 0.799 nan 8.150 nan 0.000 0.501 5 N N 1.102 119.775 118.700 -0.045 0.000 2.410 5 N HA 0.438 5.177 4.740 -0.001 0.000 0.287 5 N C 0.489 175.984 175.510 -0.024 0.000 1.044 5 N CA 0.145 53.164 53.050 -0.052 0.000 0.881 5 N CB 1.858 40.327 38.487 -0.030 0.000 1.405 5 N HN 0.568 nan 8.380 nan 0.000 0.490 6 A N 2.330 125.129 122.820 -0.035 0.000 2.070 6 A HA -0.069 4.251 4.320 -0.001 0.000 0.220 6 A C 1.797 179.354 177.584 -0.045 0.000 1.159 6 A CA 1.343 53.369 52.037 -0.017 0.000 0.656 6 A CB -0.215 18.793 19.000 0.015 0.000 0.800 6 A HN 0.629 nan 8.150 nan 0.000 0.453 7 S N 0.145 115.827 115.700 -0.030 0.000 2.507 7 S HA -0.089 4.381 4.470 -0.001 0.000 0.235 7 S C 2.050 176.783 174.600 0.223 0.000 0.988 7 S CA 1.212 59.450 58.200 0.062 0.000 0.944 7 S CB -0.306 62.964 63.200 0.117 0.000 0.762 7 S HN 0.898 nan 8.310 nan 0.000 0.526 8 S N 1.154 116.931 115.700 0.128 0.000 2.562 8 S HA 0.360 4.830 4.470 -0.001 0.000 0.221 8 S C 0.760 175.437 174.600 0.128 0.000 0.975 8 S CA 0.057 58.331 58.200 0.122 0.000 0.918 8 S CB -0.216 63.026 63.200 0.071 0.000 0.772 8 S HN 0.406 nan 8.310 nan 0.000 0.531 9 A N 1.826 124.730 122.820 0.140 0.000 2.548 9 A HA 0.205 4.524 4.320 -0.001 0.000 0.247 9 A C 1.170 178.832 177.584 0.131 0.000 1.067 9 A CA 0.117 52.221 52.037 0.112 0.000 0.757 9 A CB -0.147 18.901 19.000 0.081 0.000 0.996 9 A HN 0.632 nan 8.150 nan 0.000 0.504 10 E N 2.892 123.139 120.200 0.080 0.000 2.077 10 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 10 E C 2.015 178.637 176.600 0.036 0.000 0.989 10 E CA 1.415 57.858 56.400 0.071 0.000 0.800 10 E CB -0.123 29.624 29.700 0.078 0.000 0.746 10 E HN 0.846 nan 8.360 nan 0.000 0.452 11 A N 0.381 123.160 122.820 -0.068 0.000 1.933 11 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 11 A C 2.056 179.588 177.584 -0.086 0.000 1.175 11 A CA 1.541 53.366 52.037 -0.353 0.000 0.628 11 A CB -0.959 17.681 19.000 -0.601 0.000 0.814 11 A HN 0.612 nan 8.150 nan 0.000 0.444 12 Y N 0.746 121.019 120.300 -0.045 0.000 2.128 12 Y HA -0.224 4.325 4.550 -0.001 0.000 0.284 12 Y C 2.437 178.456 175.900 0.198 0.000 1.154 12 Y CA 2.114 60.270 58.100 0.092 0.000 1.149 12 Y CB -0.384 38.054 38.460 -0.037 0.000 0.976 12 Y HN 0.245 nan 8.280 nan 0.000 0.505 13 R N -0.579 119.838 120.500 -0.138 0.000 2.075 13 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 13 R C 2.264 178.503 176.300 -0.102 0.000 1.126 13 R CA 1.565 57.537 56.100 -0.212 0.000 0.963 13 R CB -0.749 29.520 30.300 -0.051 0.000 0.858 13 R HN 0.307 nan 8.270 nan 0.000 0.435 14 V N 1.737 121.640 119.914 -0.018 0.000 2.307 14 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 14 V C 2.370 178.410 176.094 -0.089 0.000 1.045 14 V CA 1.601 63.909 62.300 0.013 0.000 1.024 14 V CB -0.393 31.537 31.823 0.178 0.000 0.651 14 V HN 0.267 nan 8.190 nan 0.000 0.449 15 L N -0.203 120.942 121.223 -0.131 0.000 2.131 15 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 15 L C 2.562 179.046 176.870 -0.644 0.000 1.092 15 L CA 1.420 55.918 54.840 -0.570 0.000 0.759 15 L CB -0.608 41.095 42.059 -0.593 0.000 0.903 15 L HN 0.305 nan 8.230 nan 0.000 0.435 16 S N -0.263 115.348 115.700 -0.149 0.000 2.399 16 S HA -0.146 4.323 4.470 -0.001 0.000 0.231 16 S C 1.990 176.591 174.600 0.001 0.000 1.022 16 S CA 1.108 59.342 58.200 0.056 0.000 0.983 16 S CB -0.192 63.105 63.200 0.162 0.000 0.803 16 S HN 0.407 nan 8.310 nan 0.000 0.480 17 R N 0.777 121.228 120.500 -0.082 0.000 2.189 17 R HA 0.163 4.502 4.340 -0.001 0.000 0.218 17 R C 2.185 178.424 176.300 -0.103 0.000 1.074 17 R CA 0.999 57.062 56.100 -0.062 0.000 0.991 17 R CB -0.174 30.090 30.300 -0.060 0.000 0.883 17 R HN 0.384 nan 8.270 nan 0.000 0.457 18 A N 0.236 122.921 122.820 -0.224 0.000 2.014 18 A HA 0.162 4.482 4.320 -0.001 0.000 0.210 18 A C 0.190 177.662 177.584 -0.188 0.000 1.188 18 A CA 0.003 51.896 52.037 -0.239 0.000 0.731 18 A CB 0.209 18.999 19.000 -0.349 0.000 0.858 18 A HN 0.022 nan 8.150 nan 0.000 0.464 19 F N 0.941 120.721 119.950 -0.284 0.000 2.429 19 F HA 0.396 4.922 4.527 -0.001 0.000 0.348 19 F C 0.992 176.506 175.800 -0.476 0.000 1.109 19 F CA -0.961 56.731 58.000 -0.513 0.000 1.232 19 F CB 0.500 38.944 39.000 -0.927 0.000 1.157 19 F HN 0.154 nan 8.300 nan 0.000 0.564 20 R N 3.083 123.418 120.500 -0.274 0.000 2.308 20 R HA 0.449 4.788 4.340 -0.001 0.000 0.305 20 R C -1.872 174.105 176.300 -0.537 0.000 1.053 20 R CA -0.202 55.739 56.100 -0.265 0.000 0.957 20 R CB 0.275 30.469 30.300 -0.178 0.000 1.022 20 R HN 0.422 nan 8.270 nan 0.000 0.461 21 F N 2.860 122.779 119.950 -0.052 0.000 2.477 21 F HA 0.251 4.778 4.527 -0.001 0.000 0.335 21 F C 0.164 175.946 175.800 -0.031 0.000 1.130 21 F CA -0.785 57.177 58.000 -0.062 0.000 0.948 21 F CB 2.201 41.188 39.000 -0.022 0.000 1.154 21 F HN 0.591 nan 8.300 nan 0.000 0.439 22 D N 0.872 121.346 120.400 0.123 0.000 2.349 22 D HA 0.025 4.665 4.640 -0.001 0.000 0.214 22 D C -0.153 176.201 176.300 0.090 0.000 1.063 22 D CA 0.600 54.646 54.000 0.075 0.000 0.847 22 D CB 0.268 41.082 40.800 0.023 0.000 0.933 22 D HN 0.294 nan 8.370 nan 0.000 0.513 23 N N 0.539 119.318 118.700 0.132 0.000 2.336 23 N HA 0.002 4.741 4.740 -0.001 0.000 0.290 23 N C 0.442 176.015 175.510 0.105 0.000 1.058 23 N CA -0.157 52.957 53.050 0.106 0.000 0.865 23 N CB 2.250 40.800 38.487 0.105 0.000 1.581 23 N HN -0.356 nan 8.380 nan 0.000 0.480 24 E N 2.124 122.367 120.200 0.072 0.000 2.106 24 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 24 E C 0.528 177.154 176.600 0.042 0.000 0.984 24 E CA 1.591 58.011 56.400 0.034 0.000 0.806 24 E CB 0.161 29.876 29.700 0.025 0.000 0.750 24 E HN 0.581 nan 8.360 nan 0.000 0.458 25 D N 0.186 120.656 120.400 0.117 0.000 2.123 25 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 25 D C 1.847 178.321 176.300 0.291 0.000 0.992 25 D CA 1.098 55.227 54.000 0.216 0.000 0.833 25 D CB -0.076 40.894 40.800 0.284 0.000 0.954 25 D HN 0.419 nan 8.370 nan 0.000 0.455 26 Q N 0.439 120.374 119.800 0.226 0.000 2.123 26 Q HA -0.102 4.237 4.340 -0.001 0.000 0.199 26 Q C 2.176 178.161 176.000 -0.024 0.000 0.966 26 Q CA 0.769 56.711 55.803 0.232 0.000 0.845 26 Q CB 0.029 28.915 28.738 0.246 0.000 0.907 26 Q HN 0.185 nan 8.270 nan 0.000 0.439 27 K N 1.105 121.285 120.400 -0.367 0.000 2.026 27 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 27 K C 1.987 178.452 176.600 -0.226 0.000 1.048 27 K CA 0.955 56.701 56.287 -0.901 0.000 0.929 27 K CB -0.047 32.092 32.500 -0.602 0.000 0.713 27 K HN 0.131 nan 8.250 nan 0.000 0.439 28 L N -0.687 120.471 121.223 -0.110 0.000 2.046 28 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 28 L C 2.338 179.159 176.870 -0.081 0.000 1.077 28 L CA 1.497 56.234 54.840 -0.172 0.000 0.747 28 L CB -0.505 41.206 42.059 -0.580 0.000 0.896 28 L HN 0.365 nan 8.230 nan 0.000 0.432 29 W N -0.424 120.919 121.300 0.071 0.000 2.338 29 W HA -0.266 4.393 4.660 -0.001 0.000 0.304 29 W C 2.590 179.148 176.519 0.065 0.000 1.212 29 W CA 0.997 58.449 57.345 0.178 0.000 1.264 29 W CB -0.388 29.156 29.460 0.140 0.000 1.142 29 W HN 0.323 nan 8.180 nan 0.000 0.512 30 W N 0.230 121.603 121.300 0.121 0.000 2.333 30 W HA -0.269 4.390 4.660 -0.001 0.000 0.316 30 W C 1.964 178.515 176.519 0.054 0.000 1.215 30 W CA 2.026 59.391 57.345 0.034 0.000 1.278 30 W CB -0.925 28.498 29.460 -0.061 0.000 1.154 30 W HN 0.002 nan 8.180 nan 0.000 0.486 31 H N -0.435 118.699 119.070 0.107 0.000 2.462 31 H HA -0.093 4.463 4.556 -0.001 0.000 0.292 31 H C 2.500 177.843 175.328 0.025 0.000 1.049 31 H CA 1.582 57.679 56.048 0.080 0.000 1.334 31 H CB -0.504 29.400 29.762 0.237 0.000 1.404 31 H HN 0.142 nan 8.280 nan 0.000 0.544 32 S N 0.108 115.853 115.700 0.074 0.000 2.383 32 S HA -0.108 4.362 4.470 -0.001 0.000 0.227 32 S C 2.230 176.690 174.600 -0.234 0.000 1.026 32 S CA 1.878 59.893 58.200 -0.309 0.000 0.981 32 S CB -0.040 62.776 63.200 -0.640 0.000 0.818 32 S HN 0.690 nan 8.310 nan 0.000 0.472 33 T N -1.916 112.566 114.554 -0.121 0.000 2.999 33 T HA 0.472 4.821 4.350 -0.001 0.000 0.247 33 T C 1.899 176.466 174.700 -0.221 0.000 1.012 33 T CA 0.593 62.651 62.100 -0.072 0.000 1.048 33 T CB -0.415 68.464 68.868 0.019 0.000 1.020 33 T HN 0.281 nan 8.240 nan 0.000 0.478 34 A N 2.887 125.425 122.820 -0.470 0.000 1.972 34 A HA 0.183 4.502 4.320 -0.001 0.000 0.219 34 A C 0.082 177.256 177.584 -0.683 0.000 1.169 34 A CA 1.041 52.645 52.037 -0.721 0.000 0.635 34 A CB -1.503 16.402 19.000 -1.825 0.000 0.810 34 A HN 0.443 nan 8.150 nan 0.000 0.446 35 P HA -0.192 nan 4.420 nan 0.000 0.214 35 P C 1.923 179.009 177.300 -0.357 0.000 1.163 35 P CA 1.498 64.144 63.100 -0.755 0.000 0.883 35 P CB -0.197 31.095 31.700 -0.679 0.000 0.788 36 M N -1.946 117.436 119.600 -0.363 0.000 2.086 36 M HA -0.187 4.292 4.480 -0.001 0.000 0.261 36 M C 2.080 178.178 176.300 -0.337 0.000 1.067 36 M CA 1.946 56.968 55.300 -0.463 0.000 1.116 36 M CB -0.693 31.507 32.600 -0.666 0.000 1.348 36 M HN -0.149 nan 8.290 nan 0.000 0.407 37 F N 0.471 120.183 119.950 -0.397 0.000 2.102 37 F HA -0.243 4.283 4.527 -0.001 0.000 0.298 37 F C 2.283 177.943 175.800 -0.232 0.000 1.105 37 F CA 1.124 58.933 58.000 -0.319 0.000 1.239 37 F CB -0.155 38.639 39.000 -0.344 0.000 0.991 37 F HN 0.307 nan 8.300 nan 0.000 0.474 38 A N 0.187 122.989 122.820 -0.031 0.000 1.877 38 A HA -0.277 4.042 4.320 -0.001 0.000 0.216 38 A C 1.961 179.550 177.584 0.009 0.000 1.186 38 A CA 2.031 54.031 52.037 -0.062 0.000 0.620 38 A CB -0.748 18.221 19.000 -0.052 0.000 0.822 38 A HN 0.382 nan 8.150 nan 0.000 0.443 39 K N -0.346 120.071 120.400 0.028 0.000 2.057 39 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 39 K C 2.010 178.712 176.600 0.170 0.000 1.049 39 K CA 1.932 58.287 56.287 0.113 0.000 0.931 39 K CB -0.431 32.181 32.500 0.186 0.000 0.714 39 K HN 0.490 nan 8.250 nan 0.000 0.440 40 M N -0.065 119.627 119.600 0.153 0.000 2.086 40 M HA -0.161 4.319 4.480 -0.001 0.000 0.261 40 M C 1.731 178.088 176.300 0.095 0.000 1.067 40 M CA 1.626 57.011 55.300 0.141 0.000 1.116 40 M CB -0.119 32.467 32.600 -0.024 0.000 1.348 40 M HN 0.206 nan 8.290 nan 0.000 0.407 41 L N -0.115 121.133 121.223 0.040 0.000 2.042 41 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 41 L C 2.355 179.310 176.870 0.142 0.000 1.076 41 L CA 1.562 56.369 54.840 -0.056 0.000 0.749 41 L CB -0.863 41.102 42.059 -0.156 0.000 0.893 41 L HN 0.378 nan 8.230 nan 0.000 0.432 42 E N -0.357 119.909 120.200 0.110 0.000 2.058 42 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 42 E C 2.092 178.773 176.600 0.135 0.000 0.997 42 E CA 1.915 58.389 56.400 0.123 0.000 0.801 42 E CB -0.185 29.565 29.700 0.084 0.000 0.746 42 E HN 0.490 nan 8.360 nan 0.000 0.450 43 T N 0.677 115.303 114.554 0.121 0.000 2.915 43 T HA -0.031 4.318 4.350 -0.001 0.000 0.269 43 T C 1.691 176.462 174.700 0.119 0.000 1.071 43 T CA 0.956 63.115 62.100 0.098 0.000 1.132 43 T CB 0.005 68.916 68.868 0.072 0.000 0.878 43 T HN 0.163 nan 8.240 nan 0.000 0.479 44 A N 1.274 124.205 122.820 0.186 0.000 2.259 44 A HA 0.262 4.581 4.320 -0.001 0.000 0.208 44 A C 1.082 178.794 177.584 0.213 0.000 1.201 44 A CA 0.166 52.338 52.037 0.225 0.000 0.824 44 A CB -0.640 18.576 19.000 0.359 0.000 0.838 44 A HN 0.439 nan 8.150 nan 0.000 0.485 45 N N -2.400 116.413 118.700 0.188 0.000 2.776 45 N HA -0.188 4.551 4.740 -0.001 0.000 0.250 45 N C -0.890 174.690 175.510 0.118 0.000 1.112 45 N CA 0.540 53.659 53.050 0.115 0.000 0.733 45 N CB -2.345 36.162 38.487 0.033 0.000 1.097 45 N HN 0.491 nan 8.380 nan 0.000 0.558 46 Y N 0.762 121.117 120.300 0.091 0.000 2.497 46 Y HA 0.126 4.675 4.550 -0.001 0.000 0.334 46 Y C 1.782 177.747 175.900 0.108 0.000 1.199 46 Y CA 0.469 58.644 58.100 0.125 0.000 1.425 46 Y CB 0.351 38.918 38.460 0.179 0.000 1.291 46 Y HN 0.171 nan 8.280 nan 0.000 0.562 47 T N -1.558 113.126 114.554 0.216 0.000 2.856 47 T HA 0.007 4.357 4.350 -0.001 0.000 0.306 47 T C 1.276 176.093 174.700 0.195 0.000 1.062 47 T CA -0.219 61.977 62.100 0.160 0.000 1.083 47 T CB 0.764 69.699 68.868 0.112 0.000 0.984 47 T HN 0.735 nan 8.240 nan 0.000 0.542 48 T N 2.819 117.475 114.554 0.171 0.000 2.720 48 T HA -0.010 4.339 4.350 -0.001 0.000 0.268 48 T C -0.820 174.065 174.700 0.308 0.000 1.037 48 T CA 1.512 63.750 62.100 0.230 0.000 1.144 48 T CB -1.247 67.755 68.868 0.224 0.000 0.864 48 T HN 0.583 nan 8.240 nan 0.000 0.444 49 P HA 0.031 nan 4.420 nan 0.000 0.217 49 P C 1.440 178.823 177.300 0.137 0.000 1.150 49 P CA 0.713 63.906 63.100 0.154 0.000 0.832 49 P CB -0.165 31.573 31.700 0.065 0.000 0.787 50 C N -1.069 118.311 119.300 0.135 0.000 2.446 50 C HA -0.137 4.323 4.460 -0.001 0.000 0.277 50 C C 2.697 177.773 174.990 0.142 0.000 1.275 50 C CA 0.891 59.969 59.018 0.099 0.000 1.727 50 C CB -1.616 26.329 27.740 0.341 0.000 2.010 50 C HN 0.323 nan 8.230 nan 0.000 0.486 51 Q N -0.674 119.244 119.800 0.197 0.000 2.030 51 Q HA -0.230 4.110 4.340 -0.001 0.000 0.204 51 Q C 1.956 177.938 176.000 -0.029 0.000 0.986 51 Q CA 2.071 57.912 55.803 0.064 0.000 0.843 51 Q CB -0.358 28.366 28.738 -0.024 0.000 0.904 51 Q HN 0.764 nan 8.270 nan 0.000 0.420 52 Y N 0.912 121.229 120.300 0.030 0.000 2.145 52 Y HA -0.292 4.258 4.550 -0.001 0.000 0.286 52 Y C 2.656 178.557 175.900 0.001 0.000 1.145 52 Y CA 1.761 59.868 58.100 0.012 0.000 1.148 52 Y CB -0.313 38.138 38.460 -0.015 0.000 0.981 52 Y HN 0.219 nan 8.280 nan 0.000 0.507 53 Q N -0.667 119.182 119.800 0.081 0.000 2.030 53 Q HA -0.257 4.083 4.340 -0.001 0.000 0.204 53 Q C 1.832 177.818 176.000 -0.022 0.000 0.986 53 Q CA 2.134 57.906 55.803 -0.051 0.000 0.843 53 Q CB -0.400 28.189 28.738 -0.250 0.000 0.904 53 Q HN 0.531 nan 8.270 nan 0.000 0.420 54 Y N 0.357 120.728 120.300 0.117 0.000 2.263 54 Y HA -0.114 4.436 4.550 -0.001 0.000 0.292 54 Y C 2.089 177.986 175.900 -0.005 0.000 1.130 54 Y CA 0.789 58.946 58.100 0.094 0.000 1.179 54 Y CB -0.251 38.258 38.460 0.081 0.000 0.998 54 Y HN 0.123 nan 8.280 nan 0.000 0.532 55 L N -0.926 120.322 121.223 0.041 0.000 2.141 55 L HA -0.191 4.149 4.340 -0.001 0.000 0.209 55 L C 2.103 179.146 176.870 0.288 0.000 1.094 55 L CA 1.102 55.981 54.840 0.065 0.000 0.763 55 L CB -0.500 41.636 42.059 0.128 0.000 0.908 55 L HN 0.196 nan 8.230 nan 0.000 0.437 56 I N -0.749 119.967 120.570 0.245 0.000 2.202 56 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 56 I C 2.494 178.658 176.117 0.077 0.000 1.091 56 I CA 1.376 62.807 61.300 0.219 0.000 1.368 56 I CB -0.443 37.678 38.000 0.202 0.000 1.058 56 I HN 0.185 nan 8.210 nan 0.000 0.410 57 T N 0.104 114.735 114.554 0.129 0.000 2.720 57 T HA -0.260 4.089 4.350 -0.001 0.000 0.268 57 T C 1.776 176.535 174.700 0.099 0.000 1.037 57 T CA 1.639 63.803 62.100 0.108 0.000 1.144 57 T CB -0.472 68.494 68.868 0.164 0.000 0.864 57 T HN 0.329 nan 8.240 nan 0.000 0.444 58 Y N 2.561 122.890 120.300 0.048 0.000 2.097 58 Y HA -0.163 4.386 4.550 -0.001 0.000 0.282 58 Y C 2.490 178.323 175.900 -0.112 0.000 1.152 58 Y CA 1.586 59.675 58.100 -0.019 0.000 1.136 58 Y CB -0.361 38.092 38.460 -0.012 0.000 0.975 58 Y HN -0.073 nan 8.280 nan 0.000 0.498 59 K N 0.755 120.982 120.400 -0.288 0.000 2.026 59 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 59 K C 1.841 178.117 176.600 -0.539 0.000 1.048 59 K CA 2.187 58.133 56.287 -0.568 0.000 0.929 59 K CB -0.267 31.660 32.500 -0.954 0.000 0.713 59 K HN 0.591 nan 8.250 nan 0.000 0.439 60 E N -0.734 119.216 120.200 -0.417 0.000 2.122 60 E HA -0.080 4.269 4.350 -0.001 0.000 0.190 60 E C 2.086 178.524 176.600 -0.271 0.000 0.977 60 E CA 0.993 57.184 56.400 -0.348 0.000 0.820 60 E CB 0.131 29.677 29.700 -0.256 0.000 0.770 60 E HN 0.337 nan 8.360 nan 0.000 0.462 61 C N -0.322 118.861 119.300 -0.195 0.000 2.700 61 C HA 0.146 4.605 4.460 -0.001 0.000 0.297 61 C C 2.386 177.302 174.990 -0.123 0.000 1.293 61 C CA -0.204 58.752 59.018 -0.104 0.000 1.756 61 C CB 0.128 27.877 27.740 0.015 0.000 2.210 61 C HN 0.177 nan 8.230 nan 0.000 0.553 62 V N 0.310 120.053 119.914 -0.284 0.000 2.806 62 V HA 0.103 4.223 4.120 -0.001 0.000 0.239 62 V C 2.074 177.823 176.094 -0.575 0.000 1.113 62 V CA 0.899 62.889 62.300 -0.517 0.000 1.137 62 V CB -0.418 31.083 31.823 -0.537 0.000 0.865 62 V HN 0.374 nan 8.190 nan 0.000 0.482 63 I N 1.023 121.181 120.570 -0.686 0.000 2.194 63 I HA -0.190 3.979 4.170 -0.001 0.000 0.246 63 I C -0.528 175.377 176.117 -0.353 0.000 1.093 63 I CA 1.903 62.830 61.300 -0.621 0.000 1.355 63 I CB -1.190 36.493 38.000 -0.529 0.000 1.046 63 I HN 0.357 nan 8.210 nan 0.000 0.413 64 P HA -0.046 nan 4.420 nan 0.000 0.230 64 P C 1.041 178.308 177.300 -0.054 0.000 1.158 64 P CA 1.065 64.100 63.100 -0.108 0.000 0.769 64 P CB 0.123 31.756 31.700 -0.112 0.000 0.807 65 S N -1.253 114.400 115.700 -0.079 0.000 2.572 65 S HA 0.236 4.705 4.470 -0.001 0.000 0.228 65 S C 1.123 175.724 174.600 0.002 0.000 0.963 65 S CA -0.069 58.153 58.200 0.037 0.000 0.939 65 S CB -0.442 62.872 63.200 0.191 0.000 0.804 65 S HN 0.141 nan 8.310 nan 0.000 0.480 66 L N 1.207 122.316 121.223 -0.190 0.000 2.607 66 L HA 0.291 4.631 4.340 -0.001 0.000 0.228 66 L C 1.323 178.207 176.870 0.022 0.000 1.123 66 L CA -0.014 54.639 54.840 -0.312 0.000 0.890 66 L CB -0.668 40.661 42.059 -1.217 0.000 1.103 66 L HN 0.447 nan 8.230 nan 0.000 0.468 67 G N -0.334 108.539 108.800 0.121 0.000 2.750 67 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.228 67 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.228 67 G C -0.077 175.070 174.900 0.413 0.000 1.367 67 G CA -0.583 44.659 45.100 0.238 0.000 0.871 67 G HN 0.154 nan 8.290 nan 0.000 0.560 68 C N -0.604 118.888 119.300 0.321 0.000 2.727 68 C HA 0.379 4.838 4.460 -0.001 0.000 0.401 68 C C 0.934 176.127 174.990 0.338 0.000 1.294 68 C CA 0.260 59.462 59.018 0.307 0.000 2.134 68 C CB -0.199 27.657 27.740 0.193 0.000 2.724 68 C HN 0.665 nan 8.230 nan 0.000 0.677 69 Y N 3.183 123.534 120.300 0.085 0.000 2.544 69 Y HA 0.263 4.813 4.550 -0.001 0.000 0.330 69 Y C -2.037 173.803 175.900 -0.099 0.000 1.136 69 Y CA -1.578 56.376 58.100 -0.243 0.000 1.417 69 Y CB 0.169 38.473 38.460 -0.259 0.000 1.229 69 Y HN 0.520 nan 8.280 nan 0.000 0.532 70 P HA 0.187 nan 4.420 nan 0.000 0.276 70 P C -1.016 176.153 177.300 -0.219 0.000 1.243 70 P CA 0.028 62.890 63.100 -0.398 0.000 0.768 70 P CB 0.863 32.264 31.700 -0.499 0.000 0.856 71 T N -0.891 113.641 114.554 -0.037 0.000 2.841 71 T HA 0.360 4.709 4.350 -0.001 0.000 0.296 71 T C 0.637 175.361 174.700 0.040 0.000 1.166 71 T CA -0.731 61.403 62.100 0.055 0.000 1.007 71 T CB 1.074 70.011 68.868 0.114 0.000 1.253 71 T HN 0.006 nan 8.240 nan 0.000 0.511 72 N N 0.410 119.146 118.700 0.060 0.000 2.412 72 N HA 0.047 4.786 4.740 -0.001 0.000 0.184 72 N C 1.677 177.220 175.510 0.053 0.000 1.101 72 N CA 0.948 54.034 53.050 0.059 0.000 0.881 72 N CB 0.091 38.617 38.487 0.066 0.000 0.969 72 N HN 0.770 nan 8.380 nan 0.000 0.459 73 S N -1.322 114.411 115.700 0.056 0.000 2.556 73 S HA 0.503 4.972 4.470 -0.001 0.000 0.216 73 S C 0.593 175.221 174.600 0.047 0.000 0.970 73 S CA -0.439 57.791 58.200 0.050 0.000 0.912 73 S CB 0.512 63.743 63.200 0.053 0.000 0.790 73 S HN 0.173 nan 8.310 nan 0.000 0.504 74 A N 1.542 124.390 122.820 0.048 0.000 2.498 74 A HA 0.803 5.123 4.320 -0.001 0.000 0.298 74 A C -3.100 174.507 177.584 0.038 0.000 1.075 74 A CA -1.861 50.203 52.037 0.046 0.000 0.714 74 A CB 0.294 19.329 19.000 0.059 0.000 1.299 74 A HN 0.242 nan 8.150 nan 0.000 0.407 75 P HA 0.383 nan 4.420 nan 0.000 0.266 75 P C -0.574 176.753 177.300 0.045 0.000 1.195 75 P CA 0.166 63.284 63.100 0.029 0.000 0.768 75 P CB 0.350 32.071 31.700 0.035 0.000 0.838 76 R N 1.507 122.023 120.500 0.026 0.000 2.764 76 R HA 0.433 4.772 4.340 -0.001 0.000 0.270 76 R C -1.313 175.029 176.300 0.069 0.000 1.014 76 R CA -1.018 55.123 56.100 0.068 0.000 0.904 76 R CB 1.119 31.437 30.300 0.030 0.000 1.236 76 R HN 0.441 nan 8.270 nan 0.000 0.466 77 W N 4.269 125.548 121.300 -0.035 0.000 2.304 77 W HA 0.293 4.953 4.660 -0.001 0.000 0.313 77 W C -1.258 175.200 176.519 -0.100 0.000 1.323 77 W CA -0.591 56.720 57.345 -0.056 0.000 1.223 77 W CB 0.762 30.217 29.460 -0.008 0.000 1.237 77 W HN 0.436 nan 8.180 nan 0.000 0.535 78 L N 6.582 127.326 121.223 -0.798 0.000 2.261 78 L HA 0.114 4.454 4.340 -0.001 0.000 0.289 78 L C 0.698 177.187 176.870 -0.635 0.000 1.059 78 L CA -0.129 54.312 54.840 -0.665 0.000 0.816 78 L CB 1.079 42.663 42.059 -0.791 0.000 1.191 78 L HN 0.293 nan 8.230 nan 0.000 0.431 79 S N 2.064 117.608 115.700 -0.260 0.000 2.554 79 S HA 0.257 4.727 4.470 -0.001 0.000 0.278 79 S C 0.933 175.437 174.600 -0.160 0.000 1.242 79 S CA -0.632 57.514 58.200 -0.091 0.000 1.051 79 S CB 1.031 64.273 63.200 0.070 0.000 0.986 79 S HN 0.546 nan 8.310 nan 0.000 0.502 80 I N 5.330 125.779 120.570 -0.201 0.000 2.916 80 I HA -0.003 4.166 4.170 -0.001 0.000 0.267 80 I C 1.762 177.758 176.117 -0.201 0.000 1.263 80 I CA 0.832 61.978 61.300 -0.257 0.000 1.471 80 I CB -0.345 37.368 38.000 -0.478 0.000 1.089 80 I HN 0.760 nan 8.210 nan 0.000 0.468 81 L N -0.256 120.886 121.223 -0.136 0.000 2.083 81 L HA -0.109 4.231 4.340 -0.001 0.000 0.209 81 L C 0.991 177.823 176.870 -0.064 0.000 1.083 81 L CA 1.729 56.518 54.840 -0.084 0.000 0.752 81 L CB -0.425 41.623 42.059 -0.019 0.000 0.899 81 L HN 0.488 nan 8.230 nan 0.000 0.433 82 T N -5.322 109.187 114.554 -0.074 0.000 2.901 82 T HA 0.315 4.664 4.350 -0.001 0.000 0.293 82 T C 0.944 175.522 174.700 -0.205 0.000 1.084 82 T CA -0.890 61.153 62.100 -0.095 0.000 1.008 82 T CB 1.656 70.530 68.868 0.010 0.000 1.170 82 T HN -0.071 nan 8.240 nan 0.000 0.509 83 R N -0.003 120.251 120.500 -0.411 0.000 2.148 83 R HA 0.004 4.344 4.340 -0.001 0.000 0.227 83 R C 1.005 177.015 176.300 -0.484 0.000 1.103 83 R CA 1.166 56.907 56.100 -0.600 0.000 0.983 83 R CB -0.752 28.808 30.300 -1.234 0.000 0.874 83 R HN 0.738 nan 8.270 nan 0.000 0.451 84 Y N -0.322 119.915 120.300 -0.105 0.000 2.490 84 Y HA 0.175 4.725 4.550 -0.001 0.000 0.281 84 Y C 1.634 177.486 175.900 -0.080 0.000 1.174 84 Y CA 0.510 58.579 58.100 -0.051 0.000 1.295 84 Y CB 0.035 38.426 38.460 -0.116 0.000 1.062 84 Y HN 0.283 nan 8.280 nan 0.000 0.522 85 G N 0.492 109.277 108.800 -0.026 0.000 2.162 85 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.260 85 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.260 85 G C 0.429 175.279 174.900 -0.084 0.000 0.976 85 G CA 0.435 45.465 45.100 -0.118 0.000 0.655 85 G HN 0.475 nan 8.290 nan 0.000 0.533 86 T N -1.148 113.367 114.554 -0.064 0.000 2.913 86 T HA 0.616 4.966 4.350 -0.001 0.000 0.297 86 T C -1.315 173.461 174.700 0.128 0.000 1.029 86 T CA -0.973 61.111 62.100 -0.026 0.000 1.104 86 T CB 2.416 71.125 68.868 -0.266 0.000 0.964 86 T HN 0.077 nan 8.240 nan 0.000 0.532 87 P HA 0.302 nan 4.420 nan 0.000 0.249 87 P C -0.888 176.602 177.300 0.317 0.000 1.583 87 P CA -0.241 63.004 63.100 0.242 0.000 0.988 87 P CB -0.509 31.341 31.700 0.249 0.000 1.530 88 F N 0.318 120.350 119.950 0.137 0.000 2.596 88 F HA 0.598 5.124 4.527 -0.001 0.000 0.311 88 F C -1.567 174.306 175.800 0.122 0.000 1.116 88 F CA -0.901 57.179 58.000 0.135 0.000 0.957 88 F CB 2.393 41.435 39.000 0.070 0.000 1.250 88 F HN -0.248 nan 8.300 nan 0.000 0.444 89 E N 6.534 126.290 120.200 -0.739 0.000 2.311 89 E HA 0.402 4.751 4.350 -0.001 0.000 0.281 89 E C -1.931 174.196 176.600 -0.788 0.000 0.905 89 E CA -0.629 55.408 56.400 -0.606 0.000 0.778 89 E CB 1.727 31.318 29.700 -0.183 0.000 1.240 89 E HN 0.779 nan 8.360 nan 0.000 0.410 90 L N 2.591 123.368 121.223 -0.743 0.000 2.418 90 L HA 0.487 4.826 4.340 -0.001 0.000 0.265 90 L C 0.042 176.690 176.870 -0.370 0.000 1.143 90 L CA -0.139 54.355 54.840 -0.578 0.000 0.809 90 L CB 1.392 43.105 42.059 -0.576 0.000 1.124 90 L HN 0.612 nan 8.230 nan 0.000 0.456 91 S N 2.264 117.750 115.700 -0.358 0.000 2.546 91 S HA 0.720 5.190 4.470 -0.001 0.000 0.274 91 S C -1.222 173.192 174.600 -0.310 0.000 1.121 91 S CA -0.862 57.074 58.200 -0.440 0.000 0.887 91 S CB 2.032 64.754 63.200 -0.797 0.000 1.094 91 S HN 0.418 nan 8.310 nan 0.000 0.474 92 L N 2.435 123.511 121.223 -0.245 0.000 2.356 92 L HA 0.587 4.926 4.340 -0.001 0.000 0.277 92 L C -0.603 176.228 176.870 -0.065 0.000 0.996 92 L CA -0.450 54.335 54.840 -0.091 0.000 0.822 92 L CB 1.675 43.747 42.059 0.022 0.000 1.256 92 L HN 0.914 nan 8.230 nan 0.000 0.413 93 N N 4.144 122.830 118.700 -0.024 0.000 2.402 93 N HA 0.030 4.770 4.740 -0.001 0.000 0.259 93 N C 0.626 176.146 175.510 0.017 0.000 1.167 93 N CA 0.011 53.083 53.050 0.037 0.000 0.949 93 N CB 0.715 39.241 38.487 0.064 0.000 1.212 93 N HN 0.861 nan 8.380 nan 0.000 0.493 94 C N 1.614 120.938 119.300 0.040 0.000 2.432 94 C HA -0.020 4.439 4.460 -0.001 0.000 0.282 94 C C 2.471 177.205 174.990 -0.426 0.000 1.388 94 C CA 0.291 59.247 59.018 -0.104 0.000 1.777 94 C CB -0.968 26.781 27.740 0.015 0.000 1.882 94 C HN 0.708 nan 8.230 nan 0.000 0.520 95 S N 1.584 117.060 115.700 -0.374 0.000 2.395 95 S HA -0.092 4.378 4.470 -0.001 0.000 0.225 95 S C 1.390 175.683 174.600 -0.511 0.000 1.027 95 S CA 1.325 59.050 58.200 -0.792 0.000 0.965 95 S CB -0.429 62.569 63.200 -0.336 0.000 0.812 95 S HN 0.941 nan 8.310 nan 0.000 0.482 96 N N -0.569 118.014 118.700 -0.194 0.000 2.200 96 N HA 0.172 4.911 4.740 -0.001 0.000 0.224 96 N C -0.513 174.942 175.510 -0.092 0.000 1.179 96 N CA 0.122 53.105 53.050 -0.113 0.000 0.877 96 N CB 0.577 39.081 38.487 0.028 0.000 1.072 96 N HN -0.051 nan 8.380 nan 0.000 0.519 97 S N 0.729 116.370 115.700 -0.098 0.000 3.581 97 S HA -0.117 4.352 4.470 -0.001 0.000 0.354 97 S C -0.077 174.570 174.600 0.077 0.000 1.059 97 S CA 0.379 58.567 58.200 -0.020 0.000 1.060 97 S CB -1.191 61.987 63.200 -0.037 0.000 0.908 97 S HN 0.467 nan 8.310 nan 0.000 0.475 98 I N 1.524 122.141 120.570 0.078 0.000 2.331 98 I HA 0.336 4.505 4.170 -0.001 0.000 0.292 98 I C 0.740 176.941 176.117 0.140 0.000 0.998 98 I CA -0.536 60.857 61.300 0.154 0.000 1.267 98 I CB 1.191 39.241 38.000 0.083 0.000 1.386 98 I HN -0.038 nan 8.210 nan 0.000 0.476 99 V N 7.723 127.760 119.914 0.204 0.000 2.546 99 V HA 0.460 4.580 4.120 -0.001 0.000 0.284 99 V C 0.378 176.444 176.094 -0.047 0.000 1.050 99 V CA -0.560 61.740 62.300 0.001 0.000 0.981 99 V CB 1.468 33.218 31.823 -0.122 0.000 0.990 99 V HN 0.891 nan 8.190 nan 0.000 0.474 100 R N 4.297 124.732 120.500 -0.110 0.000 2.837 100 R HA 0.777 5.116 4.340 -0.001 0.000 0.271 100 R C -1.617 174.599 176.300 -0.140 0.000 0.993 100 R CA -0.759 55.269 56.100 -0.120 0.000 0.931 100 R CB 1.913 32.167 30.300 -0.076 0.000 1.206 100 R HN 0.686 nan 8.270 nan 0.000 0.474 101 Y N -1.946 118.230 120.300 -0.208 0.000 2.562 101 Y HA 0.702 5.252 4.550 -0.001 0.000 0.345 101 Y C -1.486 174.379 175.900 -0.058 0.000 1.045 101 Y CA -1.100 56.818 58.100 -0.303 0.000 1.028 101 Y CB 2.097 40.264 38.460 -0.489 0.000 1.297 101 Y HN 0.632 nan 8.280 nan 0.000 0.463 102 T N 3.725 118.330 114.554 0.087 0.000 2.887 102 T HA 0.728 5.078 4.350 -0.001 0.000 0.288 102 T C -1.252 173.660 174.700 0.354 0.000 1.021 102 T CA -0.674 61.522 62.100 0.161 0.000 1.000 102 T CB 1.252 70.125 68.868 0.009 0.000 1.034 102 T HN 0.720 nan 8.240 nan 0.000 0.467 103 F N -0.673 119.381 119.950 0.173 0.000 2.645 103 F HA 0.737 5.263 4.527 -0.001 0.000 0.310 103 F C -0.746 175.137 175.800 0.139 0.000 1.102 103 F CA -1.254 56.868 58.000 0.203 0.000 0.952 103 F CB 1.618 40.812 39.000 0.325 0.000 1.326 103 F HN 0.508 nan 8.300 nan 0.000 0.456 104 E N 3.155 123.449 120.200 0.158 0.000 2.109 104 E HA 0.437 4.787 4.350 -0.001 0.000 0.278 104 E C -2.699 173.964 176.600 0.105 0.000 0.954 104 E CA -2.447 53.968 56.400 0.026 0.000 0.779 104 E CB 1.342 31.114 29.700 0.120 0.000 1.093 104 E HN 0.325 nan 8.360 nan 0.000 0.401 105 P HA 0.081 nan 4.420 nan 0.000 0.267 105 P C -0.834 176.485 177.300 0.031 0.000 1.205 105 P CA 0.492 63.670 63.100 0.130 0.000 0.765 105 P CB 0.465 32.195 31.700 0.051 0.000 0.828 106 I N 3.077 123.678 120.570 0.053 0.000 2.582 106 I HA 0.431 4.601 4.170 -0.001 0.000 0.292 106 I C 0.142 176.261 176.117 0.003 0.000 1.066 106 I CA -0.645 60.623 61.300 -0.054 0.000 1.053 106 I CB 2.269 40.256 38.000 -0.021 0.000 1.241 106 I HN 0.394 nan 8.210 nan 0.000 0.421 107 N N 3.503 122.188 118.700 -0.024 0.000 3.229 107 N HA 0.199 4.939 4.740 -0.001 0.000 0.315 107 N C 0.176 175.657 175.510 -0.048 0.000 1.520 107 N CA -0.861 52.188 53.050 -0.001 0.000 0.769 107 N CB 0.252 38.762 38.487 0.039 0.000 1.766 107 N HN 0.618 nan 8.380 nan 0.000 0.618 108 Q N -0.983 118.744 119.800 -0.122 0.000 2.291 108 Q HA -0.141 4.199 4.340 -0.001 0.000 0.206 108 Q C 0.319 176.203 176.000 -0.193 0.000 0.976 108 Q CA 1.646 57.340 55.803 -0.182 0.000 0.875 108 Q CB -0.642 27.929 28.738 -0.278 0.000 0.927 108 Q HN 0.757 nan 8.270 nan 0.000 0.450 109 H N 0.273 119.353 119.070 0.017 0.000 2.563 109 H HA 0.157 4.713 4.556 -0.001 0.000 0.264 109 H C 0.071 175.383 175.328 -0.026 0.000 0.957 109 H CA 0.220 56.277 56.048 0.015 0.000 1.173 109 H CB 0.569 30.355 29.762 0.040 0.000 1.420 109 H HN 0.096 nan 8.280 nan 0.000 0.551 110 T N 0.731 115.283 114.554 -0.003 0.000 2.831 110 T HA 0.148 4.498 4.350 -0.001 0.000 0.291 110 T C 1.339 175.960 174.700 -0.132 0.000 0.981 110 T CA 1.084 63.056 62.100 -0.214 0.000 1.174 110 T CB 0.248 68.887 68.868 -0.382 0.000 0.929 110 T HN 0.737 nan 8.240 nan 0.000 0.532 111 G N 3.115 111.834 108.800 -0.134 0.000 2.184 111 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.264 111 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.264 111 G C 0.454 175.394 174.900 0.066 0.000 0.975 111 G CA 0.541 45.715 45.100 0.123 0.000 0.642 111 G HN 1.117 nan 8.290 nan 0.000 0.536 112 T N -2.862 111.721 114.554 0.049 0.000 2.849 112 T HA 0.545 4.894 4.350 -0.001 0.000 0.276 112 T C 1.056 175.781 174.700 0.041 0.000 0.971 112 T CA 0.460 62.594 62.100 0.057 0.000 0.949 112 T CB 1.099 70.028 68.868 0.101 0.000 1.093 112 T HN -0.131 nan 8.240 nan 0.000 0.545 113 D N -0.111 120.314 120.400 0.042 0.000 2.265 113 D HA -0.044 4.596 4.640 -0.001 0.000 0.208 113 D C 1.776 178.117 176.300 0.068 0.000 0.977 113 D CA 0.864 54.892 54.000 0.046 0.000 0.871 113 D CB 0.008 40.834 40.800 0.043 0.000 0.925 113 D HN 0.421 nan 8.370 nan 0.000 0.485 114 K N -0.031 120.405 120.400 0.061 0.000 2.305 114 K HA -0.013 4.307 4.320 -0.001 0.000 0.199 114 K C 0.178 176.847 176.600 0.115 0.000 1.047 114 K CA 0.500 56.800 56.287 0.022 0.000 0.976 114 K CB 0.554 32.977 32.500 -0.128 0.000 0.765 114 K HN 0.048 nan 8.250 nan 0.000 0.474 115 D N -0.491 119.986 120.400 0.128 0.000 3.250 115 D HA 0.089 4.728 4.640 -0.001 0.000 0.252 115 D C -2.215 174.095 176.300 0.017 0.000 1.342 115 D CA -1.158 52.930 54.000 0.148 0.000 0.807 115 D CB 0.971 41.890 40.800 0.198 0.000 1.449 115 D HN -0.147 nan 8.370 nan 0.000 0.610 116 P HA 0.019 nan 4.420 nan 0.000 0.225 116 P C 0.773 177.812 177.300 -0.436 0.000 1.156 116 P CA 0.460 63.420 63.100 -0.233 0.000 0.787 116 P CB 0.042 31.541 31.700 -0.334 0.000 0.802 117 F N -1.171 118.873 119.950 0.157 0.000 2.654 117 F HA 0.316 4.843 4.527 -0.001 0.000 0.303 117 F C 0.702 176.562 175.800 0.100 0.000 1.099 117 F CA -0.568 57.583 58.000 0.252 0.000 1.270 117 F CB -0.847 38.246 39.000 0.156 0.000 1.024 117 F HN -0.164 nan 8.300 nan 0.000 0.548 118 N N 0.608 119.239 118.700 -0.114 0.000 2.738 118 N HA -0.231 4.508 4.740 -0.001 0.000 0.249 118 N C 0.981 176.433 175.510 -0.097 0.000 1.047 118 N CA 1.031 53.888 53.050 -0.321 0.000 0.707 118 N CB -1.281 36.690 38.487 -0.860 0.000 0.937 118 N HN 0.263 nan 8.380 nan 0.000 0.545 119 T N -1.771 112.723 114.554 -0.100 0.000 3.065 119 T HA 0.108 4.457 4.350 -0.001 0.000 0.252 119 T C 1.042 175.689 174.700 -0.087 0.000 1.099 119 T CA 0.781 62.808 62.100 -0.121 0.000 1.063 119 T CB 0.011 68.772 68.868 -0.179 0.000 0.948 119 T HN 0.464 nan 8.240 nan 0.000 0.506 120 H N -0.442 118.734 119.070 0.177 0.000 2.729 120 H HA 0.474 5.030 4.556 -0.001 0.000 0.263 120 H C 2.359 177.861 175.328 0.289 0.000 0.961 120 H CA 0.675 56.903 56.048 0.300 0.000 1.217 120 H CB -0.076 29.811 29.762 0.208 0.000 1.447 120 H HN 0.393 nan 8.280 nan 0.000 0.496 121 A N 1.551 124.511 122.820 0.233 0.000 1.972 121 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 121 A C 2.373 180.035 177.584 0.131 0.000 1.169 121 A CA 0.913 53.045 52.037 0.158 0.000 0.635 121 A CB -0.757 18.264 19.000 0.035 0.000 0.810 121 A HN 0.369 nan 8.150 nan 0.000 0.446 122 I N -1.621 118.984 120.570 0.059 0.000 2.335 122 I HA -0.292 3.878 4.170 -0.001 0.000 0.251 122 I C 2.091 178.172 176.117 -0.060 0.000 1.129 122 I CA 1.543 62.809 61.300 -0.055 0.000 1.402 122 I CB -0.117 37.811 38.000 -0.119 0.000 1.069 122 I HN 0.601 nan 8.210 nan 0.000 0.424 123 W N 1.037 122.406 121.300 0.114 0.000 2.374 123 W HA -0.192 4.468 4.660 -0.001 0.000 0.288 123 W C 2.534 179.044 176.519 -0.015 0.000 1.218 123 W CA 1.385 58.776 57.345 0.076 0.000 1.245 123 W CB -0.252 29.280 29.460 0.120 0.000 1.126 123 W HN 0.241 nan 8.180 nan 0.000 0.545 124 E N -0.012 120.299 120.200 0.185 0.000 2.107 124 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 124 E C 2.070 178.529 176.600 -0.235 0.000 0.982 124 E CA 1.623 58.009 56.400 -0.024 0.000 0.809 124 E CB -0.202 29.529 29.700 0.052 0.000 0.756 124 E HN 0.018 nan 8.360 nan 0.000 0.459 125 S N 0.775 116.464 115.700 -0.019 0.000 2.368 125 S HA -0.106 4.364 4.470 -0.001 0.000 0.225 125 S C 1.916 176.539 174.600 0.039 0.000 1.030 125 S CA 0.918 59.169 58.200 0.086 0.000 0.999 125 S CB -0.222 63.146 63.200 0.279 0.000 0.844 125 S HN 0.280 nan 8.310 nan 0.000 0.459 126 L N 1.339 122.552 121.223 -0.017 0.000 2.083 126 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 126 L C 2.815 179.696 176.870 0.019 0.000 1.083 126 L CA 1.388 56.213 54.840 -0.026 0.000 0.752 126 L CB -0.565 41.413 42.059 -0.135 0.000 0.899 126 L HN 0.395 nan 8.230 nan 0.000 0.433 127 Q N -0.175 119.606 119.800 -0.031 0.000 2.112 127 Q HA -0.258 4.082 4.340 -0.001 0.000 0.206 127 Q C 2.034 178.050 176.000 0.027 0.000 0.987 127 Q CA 2.067 57.851 55.803 -0.032 0.000 0.858 127 Q CB -0.071 28.598 28.738 -0.114 0.000 0.905 127 Q HN 0.634 nan 8.270 nan 0.000 0.420 128 H N -0.918 118.217 119.070 0.108 0.000 2.436 128 H HA -0.000 4.556 4.556 -0.001 0.000 0.294 128 H C 1.870 177.268 175.328 0.117 0.000 1.048 128 H CA 0.884 56.987 56.048 0.092 0.000 1.353 128 H CB 0.297 30.102 29.762 0.070 0.000 1.414 128 H HN 0.217 nan 8.280 nan 0.000 0.536 129 L N -0.003 121.369 121.223 0.248 0.000 2.202 129 L HA -0.083 4.256 4.340 -0.001 0.000 0.205 129 L C 2.045 179.094 176.870 0.299 0.000 1.083 129 L CA 0.023 55.036 54.840 0.289 0.000 0.790 129 L CB -0.028 42.204 42.059 0.288 0.000 0.942 129 L HN 0.289 nan 8.230 nan 0.000 0.452 130 L N 0.732 122.069 121.223 0.190 0.000 2.021 130 L HA -0.192 4.147 4.340 -0.001 0.000 0.215 130 L C -0.080 176.859 176.870 0.115 0.000 1.074 130 L CA 2.458 57.376 54.840 0.130 0.000 0.760 130 L CB -2.195 39.918 42.059 0.089 0.000 0.889 130 L HN 0.211 nan 8.230 nan 0.000 0.433 131 P HA -0.104 nan 4.420 nan 0.000 0.225 131 P C 1.877 179.238 177.300 0.102 0.000 1.148 131 P CA 0.963 64.122 63.100 0.097 0.000 0.779 131 P CB 0.072 31.832 31.700 0.099 0.000 0.780 132 L N -1.618 119.702 121.223 0.162 0.000 2.529 132 L HA 0.117 4.456 4.340 -0.001 0.000 0.223 132 L C 0.710 177.613 176.870 0.056 0.000 1.113 132 L CA 0.448 55.399 54.840 0.185 0.000 0.861 132 L CB 0.017 42.306 42.059 0.383 0.000 1.012 132 L HN -0.086 nan 8.230 nan 0.000 0.461 133 E N 0.014 120.186 120.200 -0.047 0.000 2.409 133 E HA 0.147 4.496 4.350 -0.001 0.000 0.259 133 E C 0.213 176.734 176.600 -0.131 0.000 0.932 133 E CA -0.195 56.062 56.400 -0.239 0.000 0.809 133 E CB 0.685 29.964 29.700 -0.701 0.000 1.341 133 E HN -0.233 nan 8.360 nan 0.000 0.405 134 K N 1.223 121.572 120.400 -0.085 0.000 2.362 134 K HA -0.035 4.284 4.320 -0.001 0.000 0.200 134 K C 1.302 177.863 176.600 -0.064 0.000 1.046 134 K CA 1.077 57.333 56.287 -0.052 0.000 0.952 134 K CB -0.092 32.388 32.500 -0.033 0.000 0.753 134 K HN 0.502 nan 8.250 nan 0.000 0.466 135 S N 0.213 115.856 115.700 -0.094 0.000 2.561 135 S HA 0.041 4.511 4.470 -0.001 0.000 0.225 135 S C 0.962 175.507 174.600 -0.091 0.000 0.977 135 S CA -0.224 57.921 58.200 -0.092 0.000 0.926 135 S CB -0.525 62.615 63.200 -0.100 0.000 0.769 135 S HN 0.119 nan 8.310 nan 0.000 0.533 136 I N 2.745 123.261 120.570 -0.090 0.000 2.683 136 I HA 0.151 4.320 4.170 -0.001 0.000 0.286 136 I C 0.141 176.233 176.117 -0.042 0.000 1.175 136 I CA 0.294 61.557 61.300 -0.061 0.000 1.429 136 I CB 0.322 38.303 38.000 -0.033 0.000 1.371 136 I HN 0.235 nan 8.210 nan 0.000 0.569 137 D N 6.671 127.046 120.400 -0.042 0.000 2.780 137 D HA 0.321 4.961 4.640 -0.001 0.000 0.242 137 D C -0.184 176.127 176.300 0.019 0.000 1.135 137 D CA -0.446 53.536 54.000 -0.029 0.000 0.859 137 D CB 2.012 42.760 40.800 -0.087 0.000 1.530 137 D HN 0.388 nan 8.370 nan 0.000 0.493 138 L N 3.067 124.339 121.223 0.081 0.000 2.857 138 L HA 0.206 4.545 4.340 -0.001 0.000 0.249 138 L C 1.929 178.961 176.870 0.271 0.000 1.172 138 L CA -0.181 54.777 54.840 0.197 0.000 0.980 138 L CB 0.325 42.528 42.059 0.241 0.000 1.299 138 L HN 0.514 nan 8.230 nan 0.000 0.535 139 E N 0.880 121.175 120.200 0.159 0.000 2.023 139 E HA -0.242 4.108 4.350 -0.001 0.000 0.196 139 E C 1.716 178.511 176.600 0.324 0.000 1.003 139 E CA 1.961 58.470 56.400 0.181 0.000 0.809 139 E CB 0.025 29.768 29.700 0.072 0.000 0.755 139 E HN 0.424 nan 8.360 nan 0.000 0.449 140 W N 0.089 121.417 121.300 0.046 0.000 2.388 140 W HA -0.102 4.558 4.660 -0.001 0.000 0.294 140 W C 2.177 178.762 176.519 0.110 0.000 1.212 140 W CA 0.445 57.780 57.345 -0.017 0.000 1.271 140 W CB -1.346 28.139 29.460 0.042 0.000 1.126 140 W HN 0.210 nan 8.180 nan 0.000 0.535 141 F N 1.614 121.753 119.950 0.315 0.000 2.091 141 F HA -0.285 4.242 4.527 -0.001 0.000 0.299 141 F C 2.408 178.326 175.800 0.197 0.000 1.103 141 F CA 2.278 60.412 58.000 0.223 0.000 1.228 141 F CB -0.552 38.499 39.000 0.086 0.000 0.984 141 F HN -0.229 nan 8.300 nan 0.000 0.477 142 R N -1.295 119.348 120.500 0.239 0.000 2.081 142 R HA -0.221 4.119 4.340 -0.001 0.000 0.235 142 R C 2.229 178.567 176.300 0.064 0.000 1.131 142 R CA 1.701 57.915 56.100 0.189 0.000 0.960 142 R CB -0.872 29.621 30.300 0.321 0.000 0.856 142 R HN 0.489 nan 8.270 nan 0.000 0.436 143 H N -0.167 118.859 119.070 -0.074 0.000 2.293 143 H HA -0.134 4.422 4.556 -0.001 0.000 0.300 143 H C 1.547 176.759 175.328 -0.194 0.000 1.082 143 H CA 2.028 57.951 56.048 -0.209 0.000 1.308 143 H CB -0.085 29.414 29.762 -0.438 0.000 1.375 143 H HN 0.056 nan 8.280 nan 0.000 0.495 144 F N 0.599 120.534 119.950 -0.025 0.000 2.206 144 F HA 0.018 4.545 4.527 -0.001 0.000 0.298 144 F C 2.456 178.121 175.800 -0.225 0.000 1.090 144 F CA 1.161 59.082 58.000 -0.132 0.000 1.323 144 F CB -0.599 38.345 39.000 -0.093 0.000 1.028 144 F HN 0.129 nan 8.300 nan 0.000 0.492 145 K N -0.119 120.172 120.400 -0.182 0.000 2.044 145 K HA -0.242 4.077 4.320 -0.001 0.000 0.210 145 K C 2.343 178.911 176.600 -0.054 0.000 1.049 145 K CA 1.806 57.934 56.287 -0.266 0.000 0.927 145 K CB -0.817 31.354 32.500 -0.548 0.000 0.713 145 K HN 0.347 nan 8.250 nan 0.000 0.443 146 H N -0.345 118.667 119.070 -0.097 0.000 2.326 146 H HA -0.086 4.470 4.556 -0.001 0.000 0.301 146 H C 0.887 176.155 175.328 -0.100 0.000 1.081 146 H CA 1.986 57.994 56.048 -0.068 0.000 1.334 146 H CB 0.172 29.885 29.762 -0.083 0.000 1.385 146 H HN 0.262 nan 8.280 nan 0.000 0.504 147 D N 0.213 120.546 120.400 -0.112 0.000 2.194 147 D HA 0.009 4.649 4.640 -0.001 0.000 0.204 147 D C 1.928 178.163 176.300 -0.108 0.000 0.964 147 D CA 0.603 54.517 54.000 -0.143 0.000 0.846 147 D CB 0.286 41.001 40.800 -0.142 0.000 0.962 147 D HN 0.387 nan 8.370 nan 0.000 0.490 148 L N -0.238 120.946 121.223 -0.064 0.000 2.858 148 L HA 0.199 4.538 4.340 -0.001 0.000 0.251 148 L C 0.563 177.405 176.870 -0.047 0.000 1.149 148 L CA -0.007 54.806 54.840 -0.044 0.000 0.955 148 L CB 0.599 42.642 42.059 -0.026 0.000 1.289 148 L HN -0.053 nan 8.230 nan 0.000 0.542 149 T N -2.343 112.175 114.554 -0.060 0.000 2.930 149 T HA 0.571 4.921 4.350 -0.001 0.000 0.290 149 T C -0.215 174.451 174.700 -0.057 0.000 1.052 149 T CA -0.686 61.392 62.100 -0.037 0.000 1.017 149 T CB 1.804 70.662 68.868 -0.016 0.000 1.137 149 T HN -0.097 nan 8.240 nan 0.000 0.511 150 L N 3.184 124.380 121.223 -0.046 0.000 2.490 150 L HA 0.267 4.607 4.340 -0.001 0.000 0.274 150 L C 0.964 177.814 176.870 -0.033 0.000 1.201 150 L CA -0.672 54.133 54.840 -0.059 0.000 0.869 150 L CB -0.109 41.906 42.059 -0.074 0.000 1.123 150 L HN 0.836 nan 8.230 nan 0.000 0.484 151 N N 0.715 119.400 118.700 -0.025 0.000 2.476 151 N HA 0.169 4.908 4.740 -0.001 0.000 0.287 151 N C 0.532 176.093 175.510 0.085 0.000 1.262 151 N CA -0.648 52.421 53.050 0.031 0.000 0.980 151 N CB 0.556 39.044 38.487 0.002 0.000 1.163 151 N HN 0.402 nan 8.380 nan 0.000 0.592 152 S N -0.853 114.939 115.700 0.154 0.000 2.368 152 S HA -0.182 4.287 4.470 -0.001 0.000 0.224 152 S C 1.417 176.104 174.600 0.146 0.000 1.029 152 S CA 1.397 59.717 58.200 0.200 0.000 0.988 152 S CB -0.579 62.743 63.200 0.202 0.000 0.838 152 S HN 0.815 nan 8.310 nan 0.000 0.462 153 E N 1.464 121.722 120.200 0.097 0.000 2.107 153 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 153 E C 1.642 178.306 176.600 0.107 0.000 0.982 153 E CA 1.017 57.468 56.400 0.084 0.000 0.809 153 E CB -0.377 29.349 29.700 0.043 0.000 0.756 153 E HN 0.516 nan 8.360 nan 0.000 0.459 154 E N 1.108 121.348 120.200 0.068 0.000 2.077 154 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 154 E C 2.244 178.929 176.600 0.141 0.000 0.989 154 E CA 1.343 57.784 56.400 0.070 0.000 0.800 154 E CB -0.009 29.678 29.700 -0.022 0.000 0.746 154 E HN 0.190 nan 8.360 nan 0.000 0.452 155 S N 0.764 116.554 115.700 0.149 0.000 2.356 155 S HA -0.195 4.275 4.470 -0.001 0.000 0.223 155 S C 2.143 176.972 174.600 0.381 0.000 1.032 155 S CA 1.069 59.444 58.200 0.292 0.000 1.005 155 S CB -0.234 63.166 63.200 0.334 0.000 0.867 155 S HN 0.402 nan 8.310 nan 0.000 0.449 156 A N 0.852 123.846 122.820 0.290 0.000 1.902 156 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 156 A C 1.906 179.675 177.584 0.308 0.000 1.181 156 A CA 1.414 53.627 52.037 0.294 0.000 0.623 156 A CB -0.835 18.270 19.000 0.176 0.000 0.818 156 A HN 0.513 nan 8.150 nan 0.000 0.443 157 F N 0.263 120.279 119.950 0.109 0.000 2.102 157 F HA -0.118 4.409 4.527 -0.001 0.000 0.298 157 F C 1.898 177.781 175.800 0.138 0.000 1.105 157 F CA 1.759 59.802 58.000 0.073 0.000 1.239 157 F CB -0.210 38.800 39.000 0.015 0.000 0.991 157 F HN 0.139 nan 8.300 nan 0.000 0.474 158 L N -0.335 121.011 121.223 0.206 0.000 2.156 158 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 158 L C 2.660 179.685 176.870 0.259 0.000 1.095 158 L CA 0.982 55.877 54.840 0.091 0.000 0.770 158 L CB -0.821 41.174 42.059 -0.106 0.000 0.914 158 L HN 0.324 nan 8.230 nan 0.000 0.439 159 A N -0.659 122.413 122.820 0.421 0.000 1.873 159 A HA -0.255 4.064 4.320 -0.001 0.000 0.215 159 A C 1.867 179.502 177.584 0.085 0.000 1.186 159 A CA 1.547 53.752 52.037 0.280 0.000 0.616 159 A CB -0.737 18.397 19.000 0.224 0.000 0.823 159 A HN 0.440 nan 8.150 nan 0.000 0.442 160 H N -0.021 119.038 119.070 -0.017 0.000 2.491 160 H HA 0.050 4.605 4.556 -0.001 0.000 0.290 160 H C 0.501 175.742 175.328 -0.145 0.000 1.050 160 H CA 1.343 57.345 56.048 -0.077 0.000 1.309 160 H CB 0.114 29.826 29.762 -0.082 0.000 1.392 160 H HN 0.411 nan 8.280 nan 0.000 0.554 161 N N 1.162 119.784 118.700 -0.129 0.000 2.467 161 N HA -0.031 4.709 4.740 -0.001 0.000 0.278 161 N C 0.122 175.584 175.510 -0.081 0.000 1.306 161 N CA 0.210 53.141 53.050 -0.199 0.000 0.905 161 N CB 0.653 38.836 38.487 -0.507 0.000 1.236 161 N HN 0.518 nan 8.380 nan 0.000 0.509 162 D N 0.663 121.059 120.400 -0.005 0.000 2.378 162 D HA -0.183 4.457 4.640 -0.001 0.000 0.222 162 D C 1.658 177.978 176.300 0.033 0.000 0.980 162 D CA 0.465 54.502 54.000 0.062 0.000 0.907 162 D CB -0.085 40.758 40.800 0.071 0.000 0.899 162 D HN 0.392 nan 8.370 nan 0.000 0.527 163 R N 0.747 121.247 120.500 0.001 0.000 2.237 163 R HA -0.009 4.330 4.340 -0.001 0.000 0.219 163 R C 1.961 178.264 176.300 0.005 0.000 1.080 163 R CA 0.499 56.599 56.100 0.000 0.000 0.995 163 R CB -0.752 29.543 30.300 -0.009 0.000 0.875 163 R HN 0.228 nan 8.270 nan 0.000 0.462 164 L N 1.399 122.625 121.223 0.005 0.000 2.141 164 L HA -0.077 4.262 4.340 -0.001 0.000 0.209 164 L C 2.064 178.945 176.870 0.019 0.000 1.094 164 L CA 1.010 55.858 54.840 0.013 0.000 0.763 164 L CB -0.089 41.983 42.059 0.022 0.000 0.908 164 L HN 0.205 nan 8.230 nan 0.000 0.437 165 V N -5.119 114.818 119.914 0.037 0.000 3.556 165 V HA 0.491 4.610 4.120 -0.001 0.000 0.287 165 V C 1.467 177.583 176.094 0.035 0.000 1.422 165 V CA 0.139 62.465 62.300 0.043 0.000 1.038 165 V CB -0.433 31.440 31.823 0.084 0.000 0.850 165 V HN 0.384 nan 8.190 nan 0.000 0.437 166 G N 1.959 110.776 108.800 0.027 0.000 2.698 166 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.337 166 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.337 166 G C 1.048 175.953 174.900 0.008 0.000 1.286 166 G CA 0.813 45.921 45.100 0.012 0.000 1.000 166 G HN 1.524 nan 8.290 nan 0.000 0.547 167 G N -0.100 108.701 108.800 0.002 0.000 3.262 167 G HA2 0.403 4.362 3.960 -0.001 0.000 0.228 167 G HA3 0.403 4.362 3.960 -0.001 0.000 0.228 167 G C 0.638 175.533 174.900 -0.008 0.000 1.197 167 G CA 1.284 46.386 45.100 0.002 0.000 0.819 167 G HN 0.864 nan 8.290 nan 0.000 0.531 168 T N 1.730 116.279 114.554 -0.009 0.000 2.916 168 T HA 0.248 4.598 4.350 -0.001 0.000 0.303 168 T C 0.762 175.430 174.700 -0.053 0.000 1.025 168 T CA -0.525 61.564 62.100 -0.018 0.000 1.142 168 T CB 0.141 69.005 68.868 -0.006 0.000 0.947 168 T HN -0.064 nan 8.240 nan 0.000 0.544 169 I N 5.732 126.254 120.570 -0.080 0.000 2.598 169 I HA 0.091 4.261 4.170 -0.001 0.000 0.284 169 I C 1.555 177.608 176.117 -0.106 0.000 1.140 169 I CA 0.562 61.763 61.300 -0.166 0.000 1.420 169 I CB 0.543 38.444 38.000 -0.165 0.000 1.387 169 I HN 0.769 nan 8.210 nan 0.000 0.553 170 R N 2.548 122.969 120.500 -0.131 0.000 2.334 170 R HA 0.083 4.422 4.340 -0.001 0.000 0.216 170 R C 0.311 176.786 176.300 0.291 0.000 0.905 170 R CA -0.029 56.167 56.100 0.160 0.000 1.064 170 R CB 0.020 30.495 30.300 0.292 0.000 1.046 170 R HN 0.589 nan 8.270 nan 0.000 0.508 171 T N 2.232 116.885 114.554 0.165 0.000 2.891 171 T HA -0.071 4.279 4.350 -0.001 0.000 0.296 171 T C 1.086 175.872 174.700 0.143 0.000 1.025 171 T CA 0.448 62.662 62.100 0.190 0.000 1.149 171 T CB 0.766 69.563 68.868 -0.119 0.000 1.007 171 T HN 0.134 nan 8.240 nan 0.000 0.528 172 Q N 2.074 122.000 119.800 0.209 0.000 2.324 172 Q HA 0.134 4.473 4.340 -0.001 0.000 0.207 172 Q C 0.736 176.902 176.000 0.277 0.000 0.928 172 Q CA 0.902 56.829 55.803 0.207 0.000 0.890 172 Q CB 0.275 29.092 28.738 0.132 0.000 1.001 172 Q HN 0.915 nan 8.270 nan 0.000 0.517 173 N N -0.253 118.592 118.700 0.241 0.000 2.745 173 N HA 0.301 5.041 4.740 -0.001 0.000 0.256 173 N C -1.281 174.329 175.510 0.166 0.000 1.268 173 N CA -0.589 52.609 53.050 0.246 0.000 0.887 173 N CB 1.934 40.505 38.487 0.141 0.000 1.575 173 N HN -0.139 nan 8.380 nan 0.000 0.496 174 K N 0.479 120.989 120.400 0.182 0.000 2.433 174 K HA 0.652 4.972 4.320 -0.001 0.000 0.252 174 K C -1.537 175.054 176.600 -0.015 0.000 1.015 174 K CA -0.939 55.361 56.287 0.021 0.000 0.860 174 K CB 2.138 34.663 32.500 0.042 0.000 1.359 174 K HN 0.447 nan 8.250 nan 0.000 0.452 175 L N 0.491 121.548 121.223 -0.277 0.000 2.354 175 L HA 0.750 5.089 4.340 -0.001 0.000 0.269 175 L C -0.863 175.973 176.870 -0.056 0.000 1.005 175 L CA -1.032 53.685 54.840 -0.206 0.000 0.819 175 L CB 2.200 43.989 42.059 -0.450 0.000 1.311 175 L HN 0.972 nan 8.230 nan 0.000 0.423 176 A N 2.623 125.495 122.820 0.088 0.000 2.435 176 A HA 0.900 5.219 4.320 -0.001 0.000 0.304 176 A C -1.530 176.053 177.584 -0.003 0.000 1.064 176 A CA -0.445 51.647 52.037 0.091 0.000 0.727 176 A CB 1.659 20.821 19.000 0.271 0.000 1.284 176 A HN 0.470 nan 8.150 nan 0.000 0.415 177 L N 1.691 122.788 121.223 -0.210 0.000 2.356 177 L HA 0.476 4.816 4.340 -0.001 0.000 0.277 177 L C -1.218 175.551 176.870 -0.168 0.000 0.996 177 L CA -0.173 54.541 54.840 -0.208 0.000 0.822 177 L CB 2.076 43.806 42.059 -0.549 0.000 1.256 177 L HN 0.580 nan 8.230 nan 0.000 0.413 178 D N 3.675 124.076 120.400 0.001 0.000 2.232 178 D HA 0.487 5.127 4.640 -0.001 0.000 0.242 178 D C -0.493 175.829 176.300 0.036 0.000 1.093 178 D CA -0.011 53.994 54.000 0.008 0.000 0.845 178 D CB 1.558 42.383 40.800 0.042 0.000 1.124 178 D HN 0.264 nan 8.370 nan 0.000 0.467 179 L N 3.555 124.753 121.223 -0.042 0.000 2.264 179 L HA 0.408 4.748 4.340 -0.001 0.000 0.287 179 L C 0.227 177.147 176.870 0.082 0.000 1.039 179 L CA -0.560 54.156 54.840 -0.207 0.000 0.829 179 L CB -0.005 41.619 42.059 -0.724 0.000 1.211 179 L HN 0.283 nan 8.230 nan 0.000 0.427 180 K N 2.173 122.697 120.400 0.207 0.000 2.550 180 K HA 0.349 4.668 4.320 -0.001 0.000 0.252 180 K C -1.116 175.629 176.600 0.241 0.000 0.943 180 K CA -0.825 55.582 56.287 0.201 0.000 0.806 180 K CB 2.122 34.681 32.500 0.098 0.000 1.289 180 K HN 0.351 nan 8.250 nan 0.000 0.435 181 D N 1.618 122.132 120.400 0.189 0.000 2.907 181 D HA -0.165 4.475 4.640 -0.001 0.000 0.226 181 D C 0.825 177.223 176.300 0.164 0.000 1.141 181 D CA 1.846 55.924 54.000 0.130 0.000 0.779 181 D CB -1.375 39.471 40.800 0.077 0.000 1.095 181 D HN 1.226 nan 8.370 nan 0.000 0.430 182 G N -0.409 108.544 108.800 0.255 0.000 2.175 182 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.265 182 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.265 182 G C 0.498 175.529 174.900 0.219 0.000 0.979 182 G CA 1.175 46.372 45.100 0.162 0.000 0.663 182 G HN 0.601 nan 8.290 nan 0.000 0.533 183 R N -1.219 119.477 120.500 0.327 0.000 3.018 183 R HA 0.837 5.177 4.340 -0.001 0.000 0.243 183 R C -0.317 176.256 176.300 0.454 0.000 1.315 183 R CA -0.527 55.733 56.100 0.266 0.000 1.039 183 R CB 0.929 31.268 30.300 0.064 0.000 1.315 183 R HN 0.521 nan 8.270 nan 0.000 0.492 184 F N -1.713 118.365 119.950 0.213 0.000 2.599 184 F HA 0.860 5.387 4.527 -0.001 0.000 0.311 184 F C -1.261 174.583 175.800 0.074 0.000 1.076 184 F CA -1.398 56.686 58.000 0.141 0.000 0.937 184 F CB 1.631 40.722 39.000 0.152 0.000 1.282 184 F HN 0.520 nan 8.300 nan 0.000 0.460 185 A N 2.714 125.661 122.820 0.212 0.000 2.317 185 A HA 0.776 5.095 4.320 -0.001 0.000 0.327 185 A C -1.766 175.944 177.584 0.209 0.000 1.178 185 A CA -0.734 51.364 52.037 0.102 0.000 0.817 185 A CB 1.372 20.403 19.000 0.051 0.000 1.189 185 A HN 0.877 nan 8.150 nan 0.000 0.489 186 L N 1.692 123.011 121.223 0.160 0.000 2.329 186 L HA 0.645 4.984 4.340 -0.001 0.000 0.279 186 L C -0.080 176.831 176.870 0.068 0.000 1.014 186 L CA -0.105 54.834 54.840 0.166 0.000 0.814 186 L CB 1.457 43.633 42.059 0.195 0.000 1.257 186 L HN 0.764 nan 8.230 nan 0.000 0.424 187 K N 1.973 122.405 120.400 0.052 0.000 2.385 187 K HA 0.602 4.921 4.320 -0.001 0.000 0.248 187 K C -1.345 175.256 176.600 0.001 0.000 0.955 187 K CA -0.545 55.744 56.287 0.004 0.000 0.816 187 K CB 2.119 34.602 32.500 -0.027 0.000 1.250 187 K HN 0.640 nan 8.250 nan 0.000 0.434 188 T N 1.180 115.717 114.554 -0.027 0.000 2.908 188 T HA 0.548 4.898 4.350 -0.001 0.000 0.290 188 T C -1.675 172.932 174.700 -0.155 0.000 1.034 188 T CA -0.413 61.711 62.100 0.040 0.000 1.010 188 T CB 0.474 69.485 68.868 0.239 0.000 1.068 188 T HN 0.403 nan 8.240 nan 0.000 0.481 189 Y N 2.472 122.747 120.300 -0.042 0.000 2.376 189 Y HA 0.674 5.224 4.550 -0.001 0.000 0.340 189 Y C 0.024 175.774 175.900 -0.249 0.000 0.965 189 Y CA -0.882 57.092 58.100 -0.210 0.000 1.078 189 Y CB 1.593 39.925 38.460 -0.212 0.000 1.193 189 Y HN 0.449 nan 8.280 nan 0.000 0.452 190 I N 3.490 123.877 120.570 -0.306 0.000 2.465 190 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 190 I C -1.402 174.459 176.117 -0.427 0.000 1.014 190 I CA -0.893 60.269 61.300 -0.231 0.000 1.093 190 I CB 1.702 39.601 38.000 -0.168 0.000 1.267 190 I HN 0.534 nan 8.210 nan 0.000 0.431 191 Y N 6.799 127.083 120.300 -0.026 0.000 2.587 191 Y HA 0.327 4.876 4.550 -0.001 0.000 0.328 191 Y C -1.810 174.080 175.900 -0.016 0.000 0.980 191 Y CA -1.931 56.158 58.100 -0.019 0.000 1.272 191 Y CB 0.814 39.276 38.460 0.003 0.000 1.094 191 Y HN 0.404 nan 8.280 nan 0.000 0.503 192 P HA 0.036 nan 4.420 nan 0.000 0.253 192 P C 1.188 178.511 177.300 0.037 0.000 1.260 192 P CA 0.525 63.639 63.100 0.023 0.000 0.800 192 P CB 0.348 32.042 31.700 -0.011 0.000 1.162 193 A N 0.644 123.509 122.820 0.074 0.000 1.883 193 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 193 A C 2.099 179.690 177.584 0.011 0.000 1.186 193 A CA 1.522 53.591 52.037 0.053 0.000 0.624 193 A CB -1.500 17.544 19.000 0.072 0.000 0.822 193 A HN 0.180 nan 8.150 nan 0.000 0.444 194 L N -1.336 119.884 121.223 -0.005 0.000 2.156 194 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 194 L C 2.547 179.366 176.870 -0.084 0.000 1.095 194 L CA 1.536 56.332 54.840 -0.073 0.000 0.770 194 L CB -0.392 41.577 42.059 -0.150 0.000 0.914 194 L HN 0.344 nan 8.230 nan 0.000 0.439 195 K N 1.004 121.368 120.400 -0.060 0.000 2.063 195 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 195 K C 2.057 178.629 176.600 -0.047 0.000 1.048 195 K CA 1.587 57.836 56.287 -0.063 0.000 0.928 195 K CB -0.304 32.164 32.500 -0.053 0.000 0.713 195 K HN 0.230 nan 8.250 nan 0.000 0.442 196 A N 0.008 122.814 122.820 -0.023 0.000 1.883 196 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 196 A C 2.312 179.887 177.584 -0.016 0.000 1.186 196 A CA 1.956 53.987 52.037 -0.010 0.000 0.624 196 A CB -0.878 18.128 19.000 0.011 0.000 0.822 196 A HN 0.126 nan 8.150 nan 0.000 0.444 197 V N -0.803 119.100 119.914 -0.019 0.000 2.287 197 V HA -0.230 3.889 4.120 -0.001 0.000 0.248 197 V C 2.476 178.570 176.094 -0.000 0.000 1.053 197 V CA 2.088 64.384 62.300 -0.007 0.000 1.027 197 V CB -0.757 31.060 31.823 -0.010 0.000 0.646 197 V HN 0.409 nan 8.190 nan 0.000 0.447 198 V N 0.623 120.523 119.914 -0.024 0.000 2.719 198 V HA -0.143 3.977 4.120 -0.001 0.000 0.252 198 V C 2.497 178.524 176.094 -0.111 0.000 1.065 198 V CA 2.368 64.641 62.300 -0.045 0.000 1.086 198 V CB -0.112 31.681 31.823 -0.051 0.000 0.700 198 V HN 0.858 nan 8.190 nan 0.000 0.467 199 T N -3.452 111.053 114.554 -0.081 0.000 3.057 199 T HA 0.250 4.599 4.350 -0.001 0.000 0.254 199 T C 1.601 176.265 174.700 -0.060 0.000 1.094 199 T CA 0.846 62.896 62.100 -0.083 0.000 1.088 199 T CB 0.385 69.213 68.868 -0.067 0.000 0.934 199 T HN 1.222 nan 8.240 nan 0.000 0.497 200 G N 1.464 110.240 108.800 -0.040 0.000 2.153 200 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.252 200 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.252 200 G C -0.094 174.797 174.900 -0.015 0.000 0.994 200 G CA 0.377 45.462 45.100 -0.024 0.000 0.698 200 G HN 0.677 nan 8.290 nan 0.000 0.521 201 K N 0.350 120.743 120.400 -0.011 0.000 2.185 201 K HA 0.643 4.963 4.320 -0.001 0.000 0.240 201 K C 0.902 177.514 176.600 0.020 0.000 0.983 201 K CA -0.106 56.184 56.287 0.005 0.000 0.873 201 K CB 1.135 33.640 32.500 0.008 0.000 1.118 201 K HN 0.267 nan 8.250 nan 0.000 0.441 202 T N -1.891 112.686 114.554 0.039 0.000 2.882 202 T HA 0.239 4.589 4.350 -0.001 0.000 0.287 202 T C 1.568 176.320 174.700 0.087 0.000 1.014 202 T CA -0.584 61.552 62.100 0.060 0.000 1.049 202 T CB 0.430 69.340 68.868 0.071 0.000 1.001 202 T HN 0.479 nan 8.240 nan 0.000 0.525 203 I N 0.369 120.994 120.570 0.093 0.000 2.163 203 I HA -0.212 3.957 4.170 -0.001 0.000 0.243 203 I C 2.606 178.814 176.117 0.153 0.000 1.085 203 I CA 2.093 63.451 61.300 0.098 0.000 1.347 203 I CB -0.646 37.411 38.000 0.095 0.000 1.044 203 I HN 0.892 nan 8.210 nan 0.000 0.408 204 H N 1.095 120.235 119.070 0.117 0.000 2.289 204 H HA -0.238 4.317 4.556 -0.001 0.000 0.296 204 H C 2.204 177.666 175.328 0.224 0.000 1.091 204 H CA 2.369 58.537 56.048 0.201 0.000 1.274 204 H CB 0.045 29.845 29.762 0.063 0.000 1.364 204 H HN 0.309 nan 8.280 nan 0.000 0.490 205 E N 0.081 120.473 120.200 0.321 0.000 2.058 205 E HA -0.196 4.153 4.350 -0.001 0.000 0.194 205 E C 2.474 179.162 176.600 0.147 0.000 0.997 205 E CA 1.370 57.904 56.400 0.223 0.000 0.801 205 E CB -0.097 29.678 29.700 0.125 0.000 0.746 205 E HN 0.486 nan 8.360 nan 0.000 0.450 206 L N 0.332 121.614 121.223 0.098 0.000 1.989 206 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 206 L C 2.498 179.391 176.870 0.038 0.000 1.071 206 L CA 0.925 55.795 54.840 0.050 0.000 0.749 206 L CB -0.446 41.627 42.059 0.022 0.000 0.890 206 L HN 0.076 nan 8.230 nan 0.000 0.431 207 V N -0.735 119.188 119.914 0.015 0.000 2.270 207 V HA -0.267 3.852 4.120 -0.001 0.000 0.245 207 V C 2.216 178.203 176.094 -0.180 0.000 1.043 207 V CA 1.870 64.103 62.300 -0.112 0.000 1.014 207 V CB -0.556 31.145 31.823 -0.203 0.000 0.645 207 V HN 0.199 nan 8.190 nan 0.000 0.447 208 F N 1.207 121.074 119.950 -0.140 0.000 2.171 208 F HA -0.054 4.472 4.527 -0.001 0.000 0.300 208 F C 2.410 178.196 175.800 -0.024 0.000 1.090 208 F CA 1.543 59.472 58.000 -0.118 0.000 1.293 208 F CB -1.106 37.767 39.000 -0.212 0.000 1.013 208 F HN 0.215 nan 8.300 nan 0.000 0.486 209 G N -1.319 107.571 108.800 0.150 0.000 2.446 209 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 209 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 209 G C 1.860 176.810 174.900 0.084 0.000 1.168 209 G CA 1.151 46.312 45.100 0.103 0.000 0.771 209 G HN 0.382 nan 8.290 nan 0.000 0.551 210 S N -0.475 115.280 115.700 0.091 0.000 2.368 210 S HA -0.081 4.388 4.470 -0.001 0.000 0.224 210 S C 2.521 177.252 174.600 0.220 0.000 1.029 210 S CA 1.437 59.738 58.200 0.167 0.000 0.988 210 S CB -0.247 63.074 63.200 0.202 0.000 0.838 210 S HN 0.123 nan 8.310 nan 0.000 0.462 211 V N 2.120 122.106 119.914 0.119 0.000 2.427 211 V HA -0.086 4.034 4.120 -0.001 0.000 0.248 211 V C 2.634 178.685 176.094 -0.072 0.000 1.051 211 V CA 1.739 64.036 62.300 -0.005 0.000 1.048 211 V CB -0.713 31.045 31.823 -0.109 0.000 0.666 211 V HN 0.416 nan 8.190 nan 0.000 0.456 212 R N -0.235 120.261 120.500 -0.008 0.000 2.096 212 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 212 R C 2.575 178.860 176.300 -0.025 0.000 1.127 212 R CA 1.308 57.407 56.100 -0.002 0.000 0.968 212 R CB -0.303 30.024 30.300 0.045 0.000 0.861 212 R HN 0.476 nan 8.270 nan 0.000 0.440 213 R N 0.240 120.740 120.500 0.001 0.000 2.081 213 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 213 R C 2.230 178.452 176.300 -0.130 0.000 1.131 213 R CA 1.005 57.105 56.100 0.001 0.000 0.960 213 R CB -0.384 29.983 30.300 0.112 0.000 0.856 213 R HN 0.090 nan 8.270 nan 0.000 0.436 214 L N 0.702 121.728 121.223 -0.328 0.000 2.083 214 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 214 L C 2.156 178.835 176.870 -0.318 0.000 1.083 214 L CA 1.783 56.268 54.840 -0.591 0.000 0.752 214 L CB -0.569 40.901 42.059 -0.983 0.000 0.899 214 L HN 0.128 nan 8.230 nan 0.000 0.433 215 A N -1.704 120.992 122.820 -0.207 0.000 2.172 215 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 215 A C 2.214 179.761 177.584 -0.062 0.000 1.154 215 A CA 1.309 53.279 52.037 -0.111 0.000 0.701 215 A CB -0.789 18.167 19.000 -0.073 0.000 0.789 215 A HN 0.289 nan 8.150 nan 0.000 0.465 216 V N -0.187 119.688 119.914 -0.066 0.000 2.343 216 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 216 V C 2.519 178.597 176.094 -0.026 0.000 1.051 216 V CA 2.292 64.571 62.300 -0.036 0.000 1.036 216 V CB -0.660 31.145 31.823 -0.031 0.000 0.654 216 V HN 0.575 nan 8.190 nan 0.000 0.451 217 R N -0.625 119.854 120.500 -0.036 0.000 2.254 217 R HA 0.107 4.446 4.340 -0.001 0.000 0.195 217 R C 0.593 176.912 176.300 0.031 0.000 0.957 217 R CA 0.258 56.357 56.100 -0.002 0.000 1.024 217 R CB 0.290 30.592 30.300 0.003 0.000 0.952 217 R HN 0.328 nan 8.270 nan 0.000 0.484 218 E N -0.168 120.045 120.200 0.023 0.000 3.568 218 E HA 0.172 4.522 4.350 -0.001 0.000 0.213 218 E C -2.161 174.459 176.600 0.034 0.000 1.197 218 E CA -1.923 54.523 56.400 0.077 0.000 1.126 218 E CB 1.241 31.066 29.700 0.207 0.000 1.285 218 E HN -0.079 nan 8.360 nan 0.000 0.418 219 P HA -0.128 nan 4.420 nan 0.000 0.222 219 P C 0.789 178.103 177.300 0.023 0.000 1.147 219 P CA 0.807 63.916 63.100 0.014 0.000 0.790 219 P CB 0.272 31.980 31.700 0.014 0.000 0.780 220 R N -0.006 120.518 120.500 0.040 0.000 2.237 220 R HA -0.027 4.313 4.340 -0.001 0.000 0.219 220 R C 2.121 178.450 176.300 0.049 0.000 1.080 220 R CA 1.016 57.144 56.100 0.048 0.000 0.995 220 R CB -0.821 29.514 30.300 0.059 0.000 0.875 220 R HN 0.371 nan 8.270 nan 0.000 0.462 221 I N -2.308 118.284 120.570 0.037 0.000 3.578 221 I HA -0.023 4.146 4.170 -0.001 0.000 0.295 221 I C 1.660 177.780 176.117 0.005 0.000 1.280 221 I CA 0.433 61.743 61.300 0.018 0.000 1.347 221 I CB -0.008 37.979 38.000 -0.023 0.000 1.051 221 I HN -0.013 nan 8.210 nan 0.000 0.460 222 L N 2.257 123.485 121.223 0.008 0.000 2.027 222 L HA 0.093 4.432 4.340 -0.001 0.000 0.206 222 L C -0.388 176.497 176.870 0.024 0.000 1.074 222 L CA 2.182 57.030 54.840 0.013 0.000 0.745 222 L CB -1.527 40.539 42.059 0.011 0.000 0.898 222 L HN 0.131 nan 8.230 nan 0.000 0.433 223 P HA -0.122 nan 4.420 nan 0.000 0.215 223 P C -1.447 175.869 177.300 0.027 0.000 1.157 223 P CA 2.059 65.174 63.100 0.024 0.000 0.868 223 P CB -1.189 30.525 31.700 0.023 0.000 0.788 224 P HA -0.092 nan 4.420 nan 0.000 0.220 224 P C 1.704 179.028 177.300 0.039 0.000 1.152 224 P CA 0.896 64.014 63.100 0.030 0.000 0.812 224 P CB -0.287 31.436 31.700 0.040 0.000 0.792 225 L N 0.706 121.955 121.223 0.044 0.000 2.017 225 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 225 L C 2.030 178.983 176.870 0.138 0.000 1.073 225 L CA 1.990 56.881 54.840 0.085 0.000 0.745 225 L CB -1.449 40.640 42.059 0.051 0.000 0.894 225 L HN -0.161 nan 8.230 nan 0.000 0.432 226 N N -0.642 118.107 118.700 0.082 0.000 2.104 226 N HA -0.246 4.493 4.740 -0.001 0.000 0.190 226 N C 1.885 177.420 175.510 0.041 0.000 1.024 226 N CA 1.952 55.038 53.050 0.060 0.000 0.853 226 N CB -0.398 38.110 38.487 0.036 0.000 1.008 226 N HN 0.475 nan 8.380 nan 0.000 0.424 227 M N 0.024 119.643 119.600 0.032 0.000 2.117 227 M HA -0.118 4.361 4.480 -0.001 0.000 0.262 227 M C 1.902 178.211 176.300 0.016 0.000 1.065 227 M CA 1.171 56.479 55.300 0.013 0.000 1.114 227 M CB -0.018 32.578 32.600 -0.006 0.000 1.361 227 M HN 0.094 nan 8.290 nan 0.000 0.408 228 L N 0.724 121.961 121.223 0.023 0.000 2.017 228 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 228 L C 2.160 179.058 176.870 0.046 0.000 1.073 228 L CA 2.224 57.071 54.840 0.010 0.000 0.745 228 L CB -0.887 41.204 42.059 0.052 0.000 0.894 228 L HN 0.449 nan 8.230 nan 0.000 0.432 229 E N -0.745 119.479 120.200 0.039 0.000 2.110 229 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 229 E C 1.986 178.506 176.600 -0.133 0.000 0.988 229 E CA 1.354 57.628 56.400 -0.209 0.000 0.804 229 E CB -0.043 29.478 29.700 -0.298 0.000 0.745 229 E HN 0.653 nan 8.360 nan 0.000 0.458 230 E N -0.478 119.691 120.200 -0.051 0.000 2.047 230 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 230 E C 1.872 178.456 176.600 -0.027 0.000 0.987 230 E CA 1.163 57.539 56.400 -0.040 0.000 0.799 230 E CB -0.282 29.414 29.700 -0.007 0.000 0.752 230 E HN 0.351 nan 8.360 nan 0.000 0.449 231 Y N 1.689 121.919 120.300 -0.116 0.000 2.097 231 Y HA -0.265 4.284 4.550 -0.001 0.000 0.282 231 Y C 1.943 177.769 175.900 -0.123 0.000 1.152 231 Y CA 1.560 59.584 58.100 -0.126 0.000 1.136 231 Y CB -0.413 37.939 38.460 -0.181 0.000 0.975 231 Y HN -0.052 nan 8.280 nan 0.000 0.498 232 I N 0.049 120.399 120.570 -0.366 0.000 2.127 232 I HA -0.373 3.797 4.170 -0.001 0.000 0.241 232 I C 2.779 178.707 176.117 -0.316 0.000 1.075 232 I CA 1.737 62.804 61.300 -0.388 0.000 1.334 232 I CB -0.537 37.356 38.000 -0.177 0.000 1.040 232 I HN 0.171 nan 8.210 nan 0.000 0.405 233 R N 0.687 121.040 120.500 -0.246 0.000 2.117 233 R HA -0.197 4.143 4.340 -0.001 0.000 0.243 233 R C 2.549 178.738 176.300 -0.185 0.000 1.143 233 R CA 1.996 57.967 56.100 -0.214 0.000 0.968 233 R CB -0.381 29.815 30.300 -0.174 0.000 0.863 233 R HN 0.518 nan 8.270 nan 0.000 0.444 234 S N 0.156 115.747 115.700 -0.182 0.000 2.442 234 S HA -0.116 4.354 4.470 -0.001 0.000 0.236 234 S C 1.663 176.166 174.600 -0.162 0.000 1.007 234 S CA 0.808 58.924 58.200 -0.140 0.000 0.965 234 S CB -0.150 62.996 63.200 -0.090 0.000 0.773 234 S HN 0.335 nan 8.310 nan 0.000 0.504 235 R N 1.151 121.507 120.500 -0.239 0.000 2.299 235 R HA 0.322 4.661 4.340 -0.001 0.000 0.197 235 R C 1.390 177.606 176.300 -0.140 0.000 0.971 235 R CA 0.353 56.331 56.100 -0.203 0.000 1.030 235 R CB -0.458 29.674 30.300 -0.281 0.000 0.932 235 R HN 0.576 nan 8.270 nan 0.000 0.477 236 G N 0.336 109.052 108.800 -0.139 0.000 2.782 236 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.228 236 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.228 236 G C 0.462 175.300 174.900 -0.103 0.000 1.372 236 G CA -0.096 44.939 45.100 -0.108 0.000 0.862 236 G HN 0.260 nan 8.290 nan 0.000 0.547 237 S N -1.006 114.644 115.700 -0.083 0.000 2.527 237 S HA 0.135 4.604 4.470 -0.001 0.000 0.222 237 S C 1.355 175.924 174.600 -0.052 0.000 0.985 237 S CA 1.410 59.566 58.200 -0.074 0.000 0.921 237 S CB 0.199 63.359 63.200 -0.066 0.000 0.772 237 S HN 0.594 nan 8.310 nan 0.000 0.529 238 K N 2.132 122.505 120.400 -0.046 0.000 2.437 238 K HA 0.331 4.651 4.320 -0.001 0.000 0.205 238 K C 0.334 176.917 176.600 -0.028 0.000 1.026 238 K CA -0.058 56.212 56.287 -0.029 0.000 1.153 238 K CB 0.394 32.880 32.500 -0.024 0.000 0.863 238 K HN 0.377 nan 8.250 nan 0.000 0.502 239 S N 1.298 116.972 115.700 -0.043 0.000 2.568 239 S HA -0.016 4.454 4.470 -0.001 0.000 0.282 239 S C 1.427 176.019 174.600 -0.014 0.000 1.338 239 S CA 0.213 58.386 58.200 -0.044 0.000 1.045 239 S CB 0.664 63.816 63.200 -0.078 0.000 0.873 239 S HN 0.500 nan 8.310 nan 0.000 0.516 240 T N 1.843 116.394 114.554 -0.005 0.000 3.113 240 T HA 0.390 4.740 4.350 -0.001 0.000 0.256 240 T C 0.414 175.127 174.700 0.023 0.000 1.131 240 T CA 0.257 62.366 62.100 0.015 0.000 1.074 240 T CB -0.113 68.766 68.868 0.017 0.000 0.944 240 T HN 0.710 nan 8.240 nan 0.000 0.516 241 A N 1.531 124.361 122.820 0.017 0.000 2.317 241 A HA 0.739 5.059 4.320 -0.001 0.000 0.327 241 A C 0.078 177.690 177.584 0.047 0.000 1.178 241 A CA -0.744 51.317 52.037 0.040 0.000 0.817 241 A CB 1.180 20.212 19.000 0.053 0.000 1.189 241 A HN 0.606 nan 8.150 nan 0.000 0.489 242 S N 2.018 117.768 115.700 0.083 0.000 2.540 242 S HA 0.788 5.258 4.470 -0.001 0.000 0.275 242 S C -3.268 171.419 174.600 0.144 0.000 1.123 242 S CA -1.495 56.770 58.200 0.110 0.000 0.907 242 S CB 1.933 65.205 63.200 0.120 0.000 1.081 242 S HN 0.493 nan 8.310 nan 0.000 0.476 243 P HA 0.364 nan 4.420 nan 0.000 0.271 243 P C -0.274 177.114 177.300 0.147 0.000 1.216 243 P CA -0.378 62.830 63.100 0.180 0.000 0.771 243 P CB 0.715 32.548 31.700 0.222 0.000 0.864 244 R N 1.533 122.110 120.500 0.129 0.000 2.492 244 R HA 0.333 4.672 4.340 -0.001 0.000 0.219 244 R C 0.644 176.965 176.300 0.035 0.000 0.886 244 R CA 0.403 56.571 56.100 0.114 0.000 1.003 244 R CB -0.199 30.186 30.300 0.142 0.000 1.345 244 R HN 0.579 nan 8.270 nan 0.000 0.631 245 L N -3.846 117.357 121.223 -0.032 0.000 2.892 245 L HA 0.752 5.092 4.340 -0.001 0.000 0.269 245 L C -1.085 175.688 176.870 -0.162 0.000 1.058 245 L CA -1.145 53.544 54.840 -0.252 0.000 0.923 245 L CB 2.052 43.714 42.059 -0.661 0.000 1.518 245 L HN -0.276 nan 8.230 nan 0.000 0.402 246 V N 0.368 120.099 119.914 -0.305 0.000 2.962 246 V HA 0.933 5.052 4.120 -0.001 0.000 0.313 246 V C -0.688 175.225 176.094 -0.303 0.000 1.099 246 V CA 0.588 62.740 62.300 -0.247 0.000 0.971 246 V CB 2.477 34.000 31.823 -0.499 0.000 1.028 246 V HN 1.284 nan 8.190 nan 0.000 0.430 247 S N 4.334 119.934 115.700 -0.166 0.000 2.595 247 S HA 0.904 5.374 4.470 -0.001 0.000 0.281 247 S C -0.630 173.842 174.600 -0.213 0.000 1.117 247 S CA -0.250 57.758 58.200 -0.320 0.000 0.873 247 S CB 1.337 64.183 63.200 -0.590 0.000 1.108 247 S HN 2.048 nan 8.310 nan 0.000 0.477 248 C N -0.016 119.205 119.300 -0.132 0.000 3.239 248 C HA 0.723 5.182 4.460 -0.001 0.000 0.317 248 C C -1.103 173.924 174.990 0.063 0.000 1.310 248 C CA -0.859 58.193 59.018 0.057 0.000 1.371 248 C CB 0.720 28.647 27.740 0.311 0.000 1.714 248 C HN 0.873 nan 8.230 nan 0.000 0.473 249 D N 1.282 121.731 120.400 0.082 0.000 2.382 249 D HA 0.325 4.964 4.640 -0.001 0.000 0.245 249 D C -0.353 175.983 176.300 0.060 0.000 1.120 249 D CA 0.134 54.157 54.000 0.038 0.000 0.890 249 D CB 1.155 41.954 40.800 -0.002 0.000 1.201 249 D HN 0.480 nan 8.370 nan 0.000 0.433 250 L N 2.391 123.634 121.223 0.034 0.000 2.449 250 L HA 0.214 4.553 4.340 -0.001 0.000 0.255 250 L C 0.590 177.438 176.870 -0.036 0.000 1.167 250 L CA 0.357 55.212 54.840 0.025 0.000 1.090 250 L CB 0.018 42.075 42.059 -0.003 0.000 1.385 250 L HN 0.286 nan 8.230 nan 0.000 0.411 251 T N -0.811 113.690 114.554 -0.089 0.000 2.754 251 T HA 0.349 4.698 4.350 -0.001 0.000 0.296 251 T C -0.496 174.062 174.700 -0.237 0.000 1.205 251 T CA -0.488 61.531 62.100 -0.135 0.000 1.009 251 T CB 1.587 70.385 68.868 -0.118 0.000 1.368 251 T HN 0.190 nan 8.240 nan 0.000 0.509 252 S N 1.721 117.287 115.700 -0.222 0.000 2.642 252 S HA 0.085 4.554 4.470 -0.001 0.000 0.308 252 S C -1.629 172.685 174.600 -0.476 0.000 1.255 252 S CA -0.354 57.677 58.200 -0.281 0.000 1.057 252 S CB 0.323 63.408 63.200 -0.191 0.000 0.785 252 S HN 0.484 nan 8.310 nan 0.000 0.500 253 P HA -0.055 nan 4.420 nan 0.000 0.221 253 P C 1.253 178.218 177.300 -0.559 0.000 1.145 253 P CA 1.469 63.911 63.100 -1.098 0.000 0.795 253 P CB -0.095 31.145 31.700 -0.766 0.000 0.775 254 A N -0.058 122.580 122.820 -0.305 0.000 1.972 254 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 254 A C 1.925 179.411 177.584 -0.163 0.000 1.169 254 A CA 1.587 53.527 52.037 -0.163 0.000 0.635 254 A CB -0.644 18.289 19.000 -0.112 0.000 0.810 254 A HN 0.232 nan 8.150 nan 0.000 0.446 255 K N -0.482 119.785 120.400 -0.222 0.000 2.391 255 K HA 0.178 4.497 4.320 -0.001 0.000 0.197 255 K C 0.039 176.523 176.600 -0.194 0.000 1.087 255 K CA 0.067 56.247 56.287 -0.178 0.000 1.012 255 K CB 0.520 32.935 32.500 -0.143 0.000 0.925 255 K HN 0.271 nan 8.250 nan 0.000 0.547 256 S N 2.441 117.969 115.700 -0.287 0.000 2.549 256 S HA 0.163 4.632 4.470 -0.001 0.000 0.283 256 S C 0.108 174.728 174.600 0.032 0.000 1.320 256 S CA -0.284 57.809 58.200 -0.179 0.000 1.058 256 S CB 0.513 63.483 63.200 -0.383 0.000 0.882 256 S HN 0.101 nan 8.310 nan 0.000 0.498 257 R N 2.257 122.785 120.500 0.047 0.000 2.255 257 R HA 0.424 4.764 4.340 -0.001 0.000 0.326 257 R C -0.391 175.983 176.300 0.123 0.000 0.986 257 R CA -0.422 55.712 56.100 0.057 0.000 0.847 257 R CB 0.188 30.475 30.300 -0.021 0.000 1.111 257 R HN 0.582 nan 8.270 nan 0.000 0.452 258 I N 3.093 123.746 120.570 0.140 0.000 2.395 258 I HA 0.182 4.351 4.170 -0.001 0.000 0.289 258 I C 0.519 176.599 176.117 -0.061 0.000 1.023 258 I CA 0.070 61.382 61.300 0.020 0.000 1.350 258 I CB 0.742 38.714 38.000 -0.046 0.000 1.409 258 I HN 0.165 nan 8.210 nan 0.000 0.507 259 K N 6.920 127.259 120.400 -0.101 0.000 2.292 259 K HA 0.645 4.965 4.320 -0.001 0.000 0.257 259 K C -1.033 175.475 176.600 -0.153 0.000 0.940 259 K CA -0.596 55.593 56.287 -0.164 0.000 0.811 259 K CB 2.392 34.747 32.500 -0.242 0.000 1.120 259 K HN 0.456 nan 8.250 nan 0.000 0.428 260 I N 3.236 123.700 120.570 -0.177 0.000 2.404 260 I HA 0.278 4.448 4.170 -0.001 0.000 0.293 260 I C -0.994 175.089 176.117 -0.057 0.000 0.992 260 I CA -0.938 60.312 61.300 -0.083 0.000 1.149 260 I CB 0.856 38.758 38.000 -0.165 0.000 1.315 260 I HN 0.442 nan 8.210 nan 0.000 0.446 261 Y N 6.274 126.556 120.300 -0.031 0.000 2.331 261 Y HA 0.529 5.079 4.550 -0.001 0.000 0.338 261 Y C -0.227 175.700 175.900 0.045 0.000 0.992 261 Y CA -0.685 57.403 58.100 -0.020 0.000 1.121 261 Y CB 1.260 39.686 38.460 -0.057 0.000 1.184 261 Y HN 0.264 nan 8.280 nan 0.000 0.469 262 L N 5.079 126.412 121.223 0.184 0.000 2.313 262 L HA 0.406 4.745 4.340 -0.001 0.000 0.283 262 L C -0.642 176.290 176.870 0.104 0.000 1.013 262 L CA -1.026 53.922 54.840 0.179 0.000 0.816 262 L CB 1.479 43.691 42.059 0.254 0.000 1.236 262 L HN 0.458 nan 8.230 nan 0.000 0.419 263 L N 3.470 124.744 121.223 0.084 0.000 2.367 263 L HA 0.223 4.563 4.340 -0.001 0.000 0.275 263 L C -0.005 176.878 176.870 0.022 0.000 1.129 263 L CA 0.360 55.212 54.840 0.020 0.000 0.839 263 L CB 0.746 42.794 42.059 -0.019 0.000 1.133 263 L HN 0.550 nan 8.230 nan 0.000 0.453 264 E N 3.018 123.220 120.200 0.002 0.000 2.207 264 E HA 0.238 4.587 4.350 -0.001 0.000 0.250 264 E C -0.007 176.591 176.600 -0.003 0.000 0.890 264 E CA -0.035 56.376 56.400 0.018 0.000 0.749 264 E CB 1.158 30.882 29.700 0.039 0.000 1.193 264 E HN 0.701 nan 8.360 nan 0.000 0.423 265 Q N 2.476 122.271 119.800 -0.009 0.000 2.369 265 Q HA 0.043 4.383 4.340 -0.001 0.000 0.206 265 Q C 0.235 176.248 176.000 0.021 0.000 0.963 265 Q CA 0.415 56.209 55.803 -0.015 0.000 0.894 265 Q CB 0.048 28.776 28.738 -0.015 0.000 0.965 265 Q HN 0.448 nan 8.270 nan 0.000 0.475 266 M N 1.211 120.830 119.600 0.032 0.000 2.108 266 M HA 0.127 4.606 4.480 -0.001 0.000 0.347 266 M C -1.151 175.190 176.300 0.070 0.000 1.326 266 M CA -0.318 55.009 55.300 0.047 0.000 1.126 266 M CB 0.886 33.505 32.600 0.033 0.000 1.606 266 M HN -0.290 nan 8.290 nan 0.000 0.462 267 V N 5.931 125.911 119.914 0.110 0.000 2.338 267 V HA 0.558 4.678 4.120 -0.001 0.000 0.255 267 V C -0.107 176.154 176.094 0.278 0.000 1.082 267 V CA -0.044 62.377 62.300 0.201 0.000 0.951 267 V CB -0.711 31.226 31.823 0.191 0.000 1.102 267 V HN 0.974 nan 8.190 nan 0.000 0.489 268 S N 3.910 119.707 115.700 0.161 0.000 2.550 268 S HA 0.497 4.966 4.470 -0.001 0.000 0.270 268 S C 0.017 174.155 174.600 -0.771 0.000 1.145 268 S CA -0.724 57.422 58.200 -0.091 0.000 0.852 268 S CB 1.896 65.055 63.200 -0.067 0.000 1.119 268 S HN 0.324 nan 8.310 nan 0.000 0.465 269 L N 1.578 121.957 121.223 -1.407 0.000 2.083 269 L HA 0.092 4.432 4.340 -0.001 0.000 0.209 269 L C 2.184 178.687 176.870 -0.613 0.000 1.083 269 L CA 2.168 56.125 54.840 -1.472 0.000 0.752 269 L CB -1.197 39.985 42.059 -1.462 0.000 0.899 269 L HN 0.907 nan 8.230 nan 0.000 0.433 270 E N -0.015 119.952 120.200 -0.389 0.000 2.085 270 E HA -0.189 4.160 4.350 -0.001 0.000 0.194 270 E C 2.240 178.762 176.600 -0.130 0.000 0.994 270 E CA 1.563 57.844 56.400 -0.197 0.000 0.801 270 E CB -0.545 29.081 29.700 -0.124 0.000 0.743 270 E HN 0.635 nan 8.360 nan 0.000 0.453 271 A N 0.305 123.045 122.820 -0.133 0.000 1.898 271 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 271 A C 2.150 179.716 177.584 -0.030 0.000 1.181 271 A CA 1.665 53.675 52.037 -0.046 0.000 0.620 271 A CB -0.456 18.532 19.000 -0.019 0.000 0.819 271 A HN 0.235 nan 8.150 nan 0.000 0.442 272 M N 0.293 119.819 119.600 -0.124 0.000 2.086 272 M HA -0.147 4.332 4.480 -0.001 0.000 0.261 272 M C 1.824 178.123 176.300 -0.001 0.000 1.067 272 M CA 2.040 57.284 55.300 -0.093 0.000 1.116 272 M CB -0.527 31.945 32.600 -0.214 0.000 1.348 272 M HN 0.536 nan 8.290 nan 0.000 0.407 273 E N -0.636 119.529 120.200 -0.059 0.000 2.077 273 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 273 E C 1.736 178.406 176.600 0.116 0.000 0.989 273 E CA 1.588 58.007 56.400 0.031 0.000 0.800 273 E CB -0.398 29.277 29.700 -0.042 0.000 0.746 273 E HN 0.629 nan 8.360 nan 0.000 0.452 274 D N 0.722 121.173 120.400 0.084 0.000 2.123 274 D HA -0.137 4.502 4.640 -0.001 0.000 0.196 274 D C 1.982 178.372 176.300 0.150 0.000 0.992 274 D CA 0.856 54.932 54.000 0.127 0.000 0.833 274 D CB 0.020 40.911 40.800 0.152 0.000 0.954 274 D HN 0.040 nan 8.370 nan 0.000 0.455 275 L N -0.292 121.057 121.223 0.210 0.000 2.017 275 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 275 L C 2.420 179.434 176.870 0.238 0.000 1.073 275 L CA 0.985 55.994 54.840 0.282 0.000 0.745 275 L CB -0.590 41.643 42.059 0.291 0.000 0.894 275 L HN 0.379 nan 8.230 nan 0.000 0.432 276 W N 1.199 122.516 121.300 0.028 0.000 2.342 276 W HA -0.223 4.436 4.660 -0.001 0.000 0.297 276 W C 2.135 178.664 176.519 0.017 0.000 1.213 276 W CA 2.086 59.446 57.345 0.024 0.000 1.251 276 W CB -0.041 29.438 29.460 0.031 0.000 1.136 276 W HN 0.324 nan 8.180 nan 0.000 0.526 277 T N -0.967 113.652 114.554 0.109 0.000 3.122 277 T HA 0.136 4.485 4.350 -0.001 0.000 0.250 277 T C 0.850 175.453 174.700 -0.161 0.000 1.067 277 T CA -0.045 62.048 62.100 -0.012 0.000 0.966 277 T CB -0.533 68.378 68.868 0.072 0.000 1.002 277 T HN -0.015 nan 8.240 nan 0.000 0.542 278 L N 1.421 122.442 121.223 -0.336 0.000 3.879 278 L HA -0.108 4.232 4.340 -0.001 0.000 0.481 278 L C 1.306 177.871 176.870 -0.509 0.000 1.232 278 L CA 0.776 55.068 54.840 -0.914 0.000 0.736 278 L CB -2.252 39.344 42.059 -0.772 0.000 1.511 278 L HN 0.694 nan 8.230 nan 0.000 0.830 279 G N -0.730 107.976 108.800 -0.157 0.000 2.249 279 G HA2 0.118 4.077 3.960 -0.001 0.000 0.273 279 G HA3 0.118 4.077 3.960 -0.001 0.000 0.273 279 G C 1.286 176.216 174.900 0.049 0.000 1.036 279 G CA 0.716 45.890 45.100 0.123 0.000 0.824 279 G HN 2.077 nan 8.290 nan 0.000 0.504 280 G N -1.499 107.304 108.800 0.006 0.000 2.176 280 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.253 280 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.253 280 G C 1.109 176.005 174.900 -0.006 0.000 0.979 280 G CA 1.165 46.271 45.100 0.011 0.000 0.641 280 G HN 0.938 nan 8.290 nan 0.000 0.530 281 R N -0.435 120.044 120.500 -0.035 0.000 2.115 281 R HA 0.124 4.463 4.340 -0.001 0.000 0.226 281 R C 1.601 177.873 176.300 -0.045 0.000 1.100 281 R CA 0.863 56.940 56.100 -0.040 0.000 0.980 281 R CB 0.112 30.376 30.300 -0.059 0.000 0.875 281 R HN 0.270 nan 8.270 nan 0.000 0.445 282 R N 0.880 121.342 120.500 -0.064 0.000 2.287 282 R HA 0.217 4.556 4.340 -0.001 0.000 0.316 282 R C 0.083 176.372 176.300 -0.018 0.000 1.050 282 R CA -0.093 55.971 56.100 -0.061 0.000 0.983 282 R CB 0.590 30.817 30.300 -0.122 0.000 1.140 282 R HN -0.049 nan 8.270 nan 0.000 0.528 283 R N 1.467 121.970 120.500 0.006 0.000 2.549 283 R HA 0.056 4.395 4.340 -0.001 0.000 0.344 283 R C -0.289 176.038 176.300 0.045 0.000 0.979 283 R CA -0.201 55.920 56.100 0.034 0.000 1.140 283 R CB 0.467 30.782 30.300 0.024 0.000 1.377 283 R HN 0.678 nan 8.270 nan 0.000 0.541 284 D N -0.418 120.007 120.400 0.041 0.000 2.361 284 D HA -0.032 4.607 4.640 -0.001 0.000 0.239 284 D C 0.845 177.193 176.300 0.080 0.000 1.200 284 D CA 0.384 54.414 54.000 0.050 0.000 0.915 284 D CB 1.031 41.854 40.800 0.039 0.000 1.170 284 D HN 0.001 nan 8.370 nan 0.000 0.444 285 A N 1.426 124.293 122.820 0.078 0.000 1.917 285 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 285 A C 2.322 179.995 177.584 0.148 0.000 1.182 285 A CA 2.544 54.639 52.037 0.097 0.000 0.633 285 A CB -0.929 18.120 19.000 0.081 0.000 0.819 285 A HN 0.647 nan 8.150 nan 0.000 0.448 286 S N -1.450 114.353 115.700 0.172 0.000 2.371 286 S HA -0.125 4.344 4.470 -0.001 0.000 0.224 286 S C 2.060 176.879 174.600 0.364 0.000 1.029 286 S CA 2.048 60.420 58.200 0.286 0.000 0.978 286 S CB -0.678 62.660 63.200 0.230 0.000 0.833 286 S HN 0.602 nan 8.310 nan 0.000 0.466 287 T N 2.989 117.700 114.554 0.261 0.000 2.684 287 T HA -0.030 4.319 4.350 -0.001 0.000 0.267 287 T C 1.693 176.638 174.700 0.408 0.000 1.036 287 T CA 1.648 63.935 62.100 0.312 0.000 1.148 287 T CB -0.442 68.496 68.868 0.116 0.000 0.863 287 T HN 0.347 nan 8.240 nan 0.000 0.436 288 L N 0.433 121.798 121.223 0.238 0.000 2.141 288 L HA -0.046 4.293 4.340 -0.001 0.000 0.209 288 L C 2.736 179.664 176.870 0.095 0.000 1.094 288 L CA 1.239 56.178 54.840 0.165 0.000 0.763 288 L CB -0.488 41.634 42.059 0.104 0.000 0.908 288 L HN 0.339 nan 8.230 nan 0.000 0.437 289 E N 0.431 120.686 120.200 0.092 0.000 2.051 289 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 289 E C 2.198 178.630 176.600 -0.280 0.000 0.991 289 E CA 1.198 57.582 56.400 -0.027 0.000 0.799 289 E CB -0.156 29.601 29.700 0.096 0.000 0.748 289 E HN 0.444 nan 8.360 nan 0.000 0.449 290 G N 1.174 109.768 108.800 -0.343 0.000 2.442 290 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.219 290 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.219 290 G C 1.493 176.243 174.900 -0.250 0.000 1.141 290 G CA 0.808 45.693 45.100 -0.358 0.000 0.763 290 G HN 0.288 nan 8.290 nan 0.000 0.554 291 L N 1.992 123.136 121.223 -0.131 0.000 2.131 291 L HA -0.060 4.280 4.340 -0.001 0.000 0.210 291 L C 3.085 179.794 176.870 -0.268 0.000 1.092 291 L CA 2.378 56.999 54.840 -0.365 0.000 0.759 291 L CB -0.582 41.439 42.059 -0.062 0.000 0.903 291 L HN 0.353 nan 8.230 nan 0.000 0.435 292 S N -1.369 114.227 115.700 -0.174 0.000 2.402 292 S HA -0.161 4.309 4.470 -0.001 0.000 0.229 292 S C 1.983 176.483 174.600 -0.167 0.000 1.021 292 S CA 1.332 59.448 58.200 -0.140 0.000 0.974 292 S CB -0.798 62.345 63.200 -0.095 0.000 0.800 292 S HN 0.515 nan 8.310 nan 0.000 0.484 293 L N 0.807 121.895 121.223 -0.224 0.000 2.179 293 L HA 0.041 4.380 4.340 -0.001 0.000 0.208 293 L C 2.668 179.279 176.870 -0.432 0.000 1.096 293 L CA 0.556 55.256 54.840 -0.233 0.000 0.779 293 L CB -0.584 41.386 42.059 -0.149 0.000 0.922 293 L HN 0.231 nan 8.230 nan 0.000 0.443 294 V N 0.187 119.794 119.914 -0.512 0.000 2.287 294 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 294 V C 2.630 178.667 176.094 -0.095 0.000 1.053 294 V CA 1.820 63.894 62.300 -0.377 0.000 1.027 294 V CB -0.584 30.919 31.823 -0.535 0.000 0.646 294 V HN 0.422 nan 8.190 nan 0.000 0.447 295 R N -0.267 120.158 120.500 -0.125 0.000 2.081 295 R HA -0.204 4.135 4.340 -0.001 0.000 0.235 295 R C 2.389 178.704 176.300 0.025 0.000 1.131 295 R CA 1.765 57.854 56.100 -0.017 0.000 0.960 295 R CB -0.311 29.950 30.300 -0.065 0.000 0.856 295 R HN 0.674 nan 8.270 nan 0.000 0.436 296 E N 1.078 121.245 120.200 -0.053 0.000 2.077 296 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 296 E C 1.941 178.478 176.600 -0.105 0.000 0.989 296 E CA 0.936 57.310 56.400 -0.044 0.000 0.800 296 E CB -0.007 29.681 29.700 -0.020 0.000 0.746 296 E HN 0.258 nan 8.360 nan 0.000 0.452 297 L N 0.439 121.506 121.223 -0.261 0.000 2.046 297 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 297 L C 2.554 179.165 176.870 -0.432 0.000 1.077 297 L CA 1.279 55.764 54.840 -0.590 0.000 0.747 297 L CB -0.651 40.748 42.059 -1.099 0.000 0.896 297 L HN 0.482 nan 8.230 nan 0.000 0.432 298 W N 1.684 122.870 121.300 -0.190 0.000 2.318 298 W HA -0.265 4.395 4.660 -0.001 0.000 0.313 298 W C 1.982 178.462 176.519 -0.066 0.000 1.221 298 W CA 2.069 59.439 57.345 0.042 0.000 1.266 298 W CB -0.226 29.301 29.460 0.113 0.000 1.150 298 W HN 0.279 nan 8.180 nan 0.000 0.496 299 D N 0.528 120.979 120.400 0.084 0.000 2.178 299 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 299 D C 2.327 178.543 176.300 -0.140 0.000 0.980 299 D CA 1.483 55.483 54.000 0.000 0.000 0.842 299 D CB -0.664 40.161 40.800 0.042 0.000 0.948 299 D HN 0.254 nan 8.370 nan 0.000 0.472 300 L N -0.036 121.069 121.223 -0.197 0.000 2.095 300 L HA 0.010 4.349 4.340 -0.001 0.000 0.204 300 L C 2.358 179.053 176.870 -0.291 0.000 1.080 300 L CA 0.535 55.239 54.840 -0.226 0.000 0.759 300 L CB -0.080 41.832 42.059 -0.245 0.000 0.914 300 L HN -0.023 nan 8.230 nan 0.000 0.439 301 I N -0.847 119.490 120.570 -0.389 0.000 2.500 301 I HA -0.189 3.980 4.170 -0.001 0.000 0.252 301 I C 0.541 176.437 176.117 -0.367 0.000 1.142 301 I CA 0.404 61.462 61.300 -0.403 0.000 1.451 301 I CB -0.069 37.639 38.000 -0.487 0.000 1.093 301 I HN 0.324 nan 8.210 nan 0.000 0.430 302 Q N 1.449 120.980 119.800 -0.448 0.000 2.460 302 Q HA -0.173 4.167 4.340 -0.001 0.000 0.311 302 Q C -0.410 175.361 176.000 -0.381 0.000 1.396 302 Q CA 0.051 55.612 55.803 -0.402 0.000 0.838 302 Q CB -2.033 26.567 28.738 -0.230 0.000 1.140 302 Q HN 0.492 nan 8.270 nan 0.000 0.415 303 L N 0.303 121.198 121.223 -0.547 0.000 2.499 303 L HA 0.041 4.381 4.340 -0.001 0.000 0.281 303 L C 1.108 177.844 176.870 -0.223 0.000 1.234 303 L CA 0.305 54.924 54.840 -0.369 0.000 0.839 303 L CB 0.419 42.229 42.059 -0.415 0.000 1.104 303 L HN 0.227 nan 8.230 nan 0.000 0.500 304 S N 3.418 119.055 115.700 -0.104 0.000 2.443 304 S HA 0.253 4.723 4.470 -0.001 0.000 0.284 304 S C -2.143 172.503 174.600 0.077 0.000 1.206 304 S CA -1.310 56.894 58.200 0.006 0.000 1.074 304 S CB 0.286 63.505 63.200 0.031 0.000 0.963 304 S HN 0.270 nan 8.310 nan 0.000 0.501 305 P HA 0.652 nan 4.420 nan 0.000 0.276 305 P C 0.243 177.636 177.300 0.155 0.000 1.244 305 P CA 0.086 63.308 63.100 0.203 0.000 0.801 305 P CB 0.766 32.609 31.700 0.239 0.000 1.006 306 G N -0.116 108.770 108.800 0.144 0.000 2.381 306 G HA2 0.078 4.037 3.960 -0.001 0.000 0.672 306 G HA3 0.078 4.037 3.960 -0.001 0.000 0.672 306 G C -1.725 173.232 174.900 0.094 0.000 1.324 306 G CA -0.991 44.172 45.100 0.106 0.000 0.975 306 G HN 0.633 nan 8.290 nan 0.000 0.593 307 L N 0.505 121.773 121.223 0.074 0.000 2.455 307 L HA 0.589 4.929 4.340 -0.001 0.000 0.272 307 L C 0.172 177.085 176.870 0.071 0.000 1.174 307 L CA -0.021 54.856 54.840 0.063 0.000 0.869 307 L CB 0.400 42.490 42.059 0.051 0.000 1.130 307 L HN 0.488 nan 8.230 nan 0.000 0.474 308 K N 3.569 124.003 120.400 0.056 0.000 2.270 308 K HA 0.400 4.719 4.320 -0.001 0.000 0.255 308 K C -0.210 176.414 176.600 0.041 0.000 0.936 308 K CA -0.476 55.845 56.287 0.057 0.000 0.809 308 K CB 1.623 34.145 32.500 0.037 0.000 1.131 308 K HN 0.765 nan 8.250 nan 0.000 0.427 309 S N 1.625 117.368 115.700 0.070 0.000 2.596 309 S HA 0.199 4.668 4.470 -0.001 0.000 0.260 309 S C 0.196 174.842 174.600 0.075 0.000 1.336 309 S CA -0.340 57.921 58.200 0.102 0.000 0.993 309 S CB 0.056 63.325 63.200 0.114 0.000 0.923 309 S HN 0.383 nan 8.310 nan 0.000 0.567 310 Y N 2.340 122.654 120.300 0.024 0.000 2.578 310 Y HA 0.257 4.806 4.550 -0.001 0.000 0.339 310 Y C -1.085 174.820 175.900 0.009 0.000 1.231 310 Y CA -0.790 57.317 58.100 0.013 0.000 1.461 310 Y CB 0.325 38.789 38.460 0.007 0.000 1.323 310 Y HN 0.600 nan 8.280 nan 0.000 0.590 311 P HA 0.286 nan 4.420 nan 0.000 0.284 311 P C -1.169 176.163 177.300 0.053 0.000 1.292 311 P CA -0.619 62.520 63.100 0.064 0.000 0.800 311 P CB 0.704 32.410 31.700 0.010 0.000 1.188 312 A N 1.101 123.923 122.820 0.002 0.000 2.555 312 A HA 0.125 4.444 4.320 -0.001 0.000 0.233 312 A C -1.142 176.414 177.584 -0.046 0.000 1.060 312 A CA -0.452 51.558 52.037 -0.045 0.000 0.759 312 A CB -1.406 17.528 19.000 -0.109 0.000 0.995 312 A HN 0.425 nan 8.150 nan 0.000 0.506 313 P HA -0.041 nan 4.420 nan 0.000 0.216 313 P C -0.071 177.285 177.300 0.093 0.000 1.150 313 P CA 1.984 65.110 63.100 0.044 0.000 0.837 313 P CB -0.149 31.608 31.700 0.095 0.000 0.786 314 Y N -4.062 116.164 120.300 -0.124 0.000 2.705 314 Y HA 0.607 5.156 4.550 -0.001 0.000 0.332 314 Y C -1.573 174.239 175.900 -0.147 0.000 1.221 314 Y CA -1.713 56.285 58.100 -0.170 0.000 1.059 314 Y CB 0.540 38.901 38.460 -0.165 0.000 1.298 314 Y HN -0.384 nan 8.280 nan 0.000 0.459 315 L N 2.600 123.657 121.223 -0.277 0.000 2.317 315 L HA 0.609 4.948 4.340 -0.001 0.000 0.281 315 L C -2.569 174.345 176.870 0.073 0.000 1.024 315 L CA -2.193 52.490 54.840 -0.262 0.000 0.810 315 L CB 1.826 43.698 42.059 -0.312 0.000 1.240 315 L HN 0.403 nan 8.230 nan 0.000 0.427 316 P HA 0.098 nan 4.420 nan 0.000 0.269 316 P C -0.521 176.934 177.300 0.260 0.000 1.215 316 P CA -0.266 62.957 63.100 0.205 0.000 0.780 316 P CB 0.471 32.225 31.700 0.090 0.000 0.898 317 L N 1.461 122.786 121.223 0.169 0.000 2.483 317 L HA 0.225 4.564 4.340 -0.001 0.000 0.276 317 L C 1.831 178.684 176.870 -0.029 0.000 1.213 317 L CA 0.955 55.795 54.840 -0.000 0.000 0.843 317 L CB -0.783 41.263 42.059 -0.022 0.000 1.107 317 L HN 0.800 nan 8.230 nan 0.000 0.487 318 G N 1.842 110.540 108.800 -0.170 0.000 2.199 318 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.254 318 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.254 318 G C 0.069 174.936 174.900 -0.055 0.000 0.982 318 G CA -0.038 44.999 45.100 -0.104 0.000 0.632 318 G HN 0.395 nan 8.290 nan 0.000 0.529 319 V N 3.101 123.039 119.914 0.040 0.000 2.461 319 V HA 0.431 4.551 4.120 -0.001 0.000 0.275 319 V C 0.935 177.095 176.094 0.110 0.000 1.047 319 V CA -0.942 61.412 62.300 0.089 0.000 0.955 319 V CB 1.419 33.309 31.823 0.113 0.000 0.988 319 V HN 0.246 nan 8.190 nan 0.000 0.471 320 I N 7.585 128.191 120.570 0.060 0.000 2.533 320 I HA 0.254 4.423 4.170 -0.001 0.000 0.284 320 I C -1.889 174.281 176.117 0.088 0.000 1.109 320 I CA -2.488 58.858 61.300 0.075 0.000 1.412 320 I CB 0.621 38.665 38.000 0.074 0.000 1.396 320 I HN 0.426 nan 8.210 nan 0.000 0.543 321 P HA 0.164 nan 4.420 nan 0.000 0.272 321 P C -0.515 176.815 177.300 0.049 0.000 1.223 321 P CA -0.066 63.072 63.100 0.062 0.000 0.784 321 P CB 0.650 32.306 31.700 -0.074 0.000 0.923 322 D N 0.747 121.196 120.400 0.082 0.000 2.735 322 D HA 0.176 4.815 4.640 -0.001 0.000 0.291 322 D C -0.951 175.473 176.300 0.207 0.000 1.205 322 D CA -0.330 53.748 54.000 0.130 0.000 0.777 322 D CB 0.201 41.068 40.800 0.111 0.000 1.234 322 D HN 0.484 nan 8.370 nan 0.000 0.520 323 E N 0.068 120.338 120.200 0.117 0.000 2.401 323 E HA 0.585 4.935 4.350 -0.001 0.000 0.280 323 E C -1.177 175.261 176.600 -0.270 0.000 1.039 323 E CA -1.124 55.318 56.400 0.071 0.000 0.814 323 E CB 1.411 31.179 29.700 0.114 0.000 1.275 323 E HN -0.126 nan 8.360 nan 0.000 0.448 324 R N 1.192 121.517 120.500 -0.292 0.000 2.673 324 R HA 0.561 4.901 4.340 -0.001 0.000 0.281 324 R C -0.848 175.414 176.300 -0.064 0.000 0.991 324 R CA -0.796 55.126 56.100 -0.298 0.000 0.896 324 R CB 1.693 31.659 30.300 -0.556 0.000 1.201 324 R HN 0.582 nan 8.270 nan 0.000 0.457 325 L N 2.758 123.969 121.223 -0.019 0.000 2.334 325 L HA 0.556 4.895 4.340 -0.001 0.000 0.270 325 L C -2.013 174.849 176.870 -0.013 0.000 1.018 325 L CA -2.304 52.533 54.840 -0.005 0.000 0.811 325 L CB 1.636 43.705 42.059 0.016 0.000 1.271 325 L HN 0.202 nan 8.230 nan 0.000 0.443 326 P HA 0.046 nan 4.420 nan 0.000 0.269 326 P C -0.458 176.834 177.300 -0.015 0.000 1.211 326 P CA -0.070 63.002 63.100 -0.047 0.000 0.781 326 P CB 0.406 32.026 31.700 -0.133 0.000 0.877 327 L N 1.078 122.308 121.223 0.012 0.000 2.475 327 L HA 0.438 4.778 4.340 -0.001 0.000 0.250 327 L C 0.734 177.599 176.870 -0.008 0.000 1.224 327 L CA -0.086 54.765 54.840 0.019 0.000 0.821 327 L CB -0.014 42.061 42.059 0.026 0.000 1.141 327 L HN 0.434 nan 8.230 nan 0.000 0.494 328 M N 0.528 120.117 119.600 -0.018 0.000 2.520 328 M HA 0.736 5.216 4.480 -0.001 0.000 0.283 328 M C -1.966 174.176 176.300 -0.263 0.000 1.237 328 M CA -0.359 54.885 55.300 -0.093 0.000 0.885 328 M CB 2.431 35.000 32.600 -0.051 0.000 1.727 328 M HN 0.638 nan 8.290 nan 0.000 0.468 329 A N 2.379 125.023 122.820 -0.293 0.000 2.539 329 A HA 0.825 5.145 4.320 -0.001 0.000 0.296 329 A C -1.804 175.421 177.584 -0.597 0.000 1.073 329 A CA -0.732 51.013 52.037 -0.487 0.000 0.700 329 A CB 1.584 20.388 19.000 -0.327 0.000 1.296 329 A HN 0.967 nan 8.150 nan 0.000 0.405 330 N N -0.945 117.230 118.700 -0.876 0.000 2.380 330 N HA 0.804 5.544 4.740 -0.001 0.000 0.290 330 N C -1.503 173.390 175.510 -1.029 0.000 1.236 330 N CA -0.616 51.892 53.050 -0.904 0.000 0.780 330 N CB 1.122 38.754 38.487 -1.425 0.000 1.438 330 N HN 0.310 nan 8.380 nan 0.000 0.491 331 F N -0.511 119.237 119.950 -0.336 0.000 2.536 331 F HA 0.416 4.943 4.527 -0.001 0.000 0.322 331 F C -0.161 175.523 175.800 -0.193 0.000 1.144 331 F CA -0.643 57.229 58.000 -0.213 0.000 0.924 331 F CB 2.367 41.286 39.000 -0.134 0.000 1.181 331 F HN 0.331 nan 8.300 nan 0.000 0.438 332 T N 4.693 119.227 114.554 -0.032 0.000 2.856 332 T HA 0.460 4.810 4.350 -0.001 0.000 0.292 332 T C 0.074 174.798 174.700 0.040 0.000 0.980 332 T CA -0.471 61.618 62.100 -0.019 0.000 1.091 332 T CB 0.591 69.456 68.868 -0.007 0.000 0.936 332 T HN 0.354 nan 8.240 nan 0.000 0.503 333 L N 4.478 125.716 121.223 0.025 0.000 2.352 333 L HA 0.272 4.611 4.340 -0.001 0.000 0.272 333 L C 0.705 177.615 176.870 0.066 0.000 1.109 333 L CA -0.677 54.187 54.840 0.040 0.000 0.952 333 L CB -0.204 41.852 42.059 -0.006 0.000 1.314 333 L HN 0.592 nan 8.230 nan 0.000 0.427 334 H N 2.711 121.791 119.070 0.017 0.000 2.722 334 H HA 0.064 4.619 4.556 -0.001 0.000 0.328 334 H C 0.531 175.879 175.328 0.034 0.000 1.067 334 H CA 0.431 56.493 56.048 0.024 0.000 1.447 334 H CB 1.373 31.136 29.762 0.002 0.000 1.469 334 H HN 0.605 nan 8.280 nan 0.000 0.544 335 Q N 2.811 122.624 119.800 0.021 0.000 2.436 335 Q HA -0.060 4.280 4.340 -0.001 0.000 0.209 335 Q C 1.116 177.214 176.000 0.164 0.000 0.965 335 Q CA 0.606 56.462 55.803 0.088 0.000 0.910 335 Q CB 0.329 29.090 28.738 0.038 0.000 0.980 335 Q HN 0.602 nan 8.270 nan 0.000 0.491 336 N N 0.194 119.107 118.700 0.355 0.000 2.200 336 N HA -0.014 4.725 4.740 -0.001 0.000 0.224 336 N C -1.126 174.439 175.510 0.092 0.000 1.179 336 N CA 0.025 53.197 53.050 0.204 0.000 0.877 336 N CB 0.755 39.352 38.487 0.184 0.000 1.072 336 N HN -0.020 nan 8.380 nan 0.000 0.519 337 D N 0.407 120.869 120.400 0.103 0.000 2.788 337 D HA 0.215 4.854 4.640 -0.001 0.000 0.247 337 D C -1.952 174.370 176.300 0.038 0.000 1.236 337 D CA -1.784 52.221 54.000 0.009 0.000 0.898 337 D CB 2.288 43.036 40.800 -0.086 0.000 1.401 337 D HN 0.015 nan 8.370 nan 0.000 0.549 338 P HA -0.024 nan 4.420 nan 0.000 0.226 338 P C 0.315 177.621 177.300 0.010 0.000 1.153 338 P CA 0.209 63.321 63.100 0.019 0.000 0.777 338 P CB 0.605 32.311 31.700 0.010 0.000 0.794 339 V N 2.491 122.404 119.914 -0.002 0.000 2.398 339 V HA 0.302 4.421 4.120 -0.001 0.000 0.286 339 V C -2.312 173.777 176.094 -0.007 0.000 1.026 339 V CA -2.357 59.933 62.300 -0.017 0.000 0.868 339 V CB 1.331 33.132 31.823 -0.037 0.000 0.982 339 V HN -0.092 nan 8.190 nan 0.000 0.443 340 P HA 0.097 nan 4.420 nan 0.000 0.268 340 P C -0.453 176.870 177.300 0.038 0.000 1.205 340 P CA -0.003 63.128 63.100 0.052 0.000 0.771 340 P CB 0.576 32.324 31.700 0.081 0.000 0.858 341 E N 4.637 124.843 120.200 0.011 0.000 2.146 341 E HA 0.260 4.609 4.350 -0.001 0.000 0.282 341 E C -2.266 174.210 176.600 -0.206 0.000 0.989 341 E CA -2.554 53.781 56.400 -0.108 0.000 0.799 341 E CB 0.803 30.447 29.700 -0.094 0.000 1.088 341 E HN 0.287 nan 8.360 nan 0.000 0.397 342 P HA 0.137 nan 4.420 nan 0.000 0.284 342 P C -1.355 175.685 177.300 -0.433 0.000 1.258 342 P CA -0.429 62.297 63.100 -0.623 0.000 0.824 342 P CB 1.210 32.538 31.700 -0.619 0.000 1.038 343 Q N 1.320 120.887 119.800 -0.389 0.000 2.323 343 Q HA 0.513 4.853 4.340 -0.001 0.000 0.271 343 Q C -1.201 174.744 176.000 -0.090 0.000 1.048 343 Q CA -0.885 54.886 55.803 -0.055 0.000 0.792 343 Q CB 2.003 30.721 28.738 -0.033 0.000 1.280 343 Q HN 0.368 nan 8.270 nan 0.000 0.441 344 V N 0.892 120.941 119.914 0.225 0.000 2.769 344 V HA 0.633 4.753 4.120 -0.001 0.000 0.312 344 V C -1.362 174.922 176.094 0.316 0.000 1.058 344 V CA -0.666 61.687 62.300 0.088 0.000 0.952 344 V CB 1.501 33.380 31.823 0.094 0.000 1.019 344 V HN 0.653 nan 8.190 nan 0.000 0.445 345 Y N 2.042 122.349 120.300 0.011 0.000 2.328 345 Y HA 0.630 5.179 4.550 -0.001 0.000 0.336 345 Y C -0.470 175.429 175.900 -0.001 0.000 0.960 345 Y CA -2.196 55.968 58.100 0.106 0.000 1.134 345 Y CB 1.542 39.996 38.460 -0.009 0.000 1.166 345 Y HN 0.622 nan 8.280 nan 0.000 0.464 346 F N 2.140 122.278 119.950 0.314 0.000 2.375 346 F HA 0.236 4.763 4.527 -0.001 0.000 0.362 346 F C 0.723 176.630 175.800 0.177 0.000 1.129 346 F CA -0.859 57.249 58.000 0.179 0.000 1.154 346 F CB 0.774 39.816 39.000 0.070 0.000 1.205 346 F HN 0.331 nan 8.300 nan 0.000 0.513 347 T N -1.478 113.234 114.554 0.262 0.000 2.855 347 T HA 0.123 4.472 4.350 -0.001 0.000 0.290 347 T C 1.063 175.876 174.700 0.189 0.000 0.941 347 T CA -0.469 61.767 62.100 0.228 0.000 1.030 347 T CB 0.366 69.308 68.868 0.124 0.000 0.935 347 T HN 0.696 nan 8.240 nan 0.000 0.564 348 T N 0.226 114.914 114.554 0.223 0.000 3.081 348 T HA 0.168 4.517 4.350 -0.001 0.000 0.250 348 T C 0.373 175.151 174.700 0.131 0.000 1.100 348 T CA -0.678 61.495 62.100 0.122 0.000 1.038 348 T CB -0.525 68.394 68.868 0.084 0.000 0.962 348 T HN 0.527 nan 8.240 nan 0.000 0.516 349 F N 2.980 122.984 119.950 0.090 0.000 2.612 349 F HA 0.362 4.889 4.527 -0.001 0.000 0.389 349 F C 1.493 177.304 175.800 0.019 0.000 1.055 349 F CA 1.194 59.243 58.000 0.081 0.000 1.232 349 F CB -0.208 38.839 39.000 0.078 0.000 1.044 349 F HN 0.399 nan 8.300 nan 0.000 0.560 350 G N 4.699 113.101 108.800 -0.663 0.000 2.232 350 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.226 350 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.226 350 G C 0.224 174.980 174.900 -0.240 0.000 0.996 350 G CA 0.029 44.864 45.100 -0.442 0.000 0.626 350 G HN 0.622 nan 8.290 nan 0.000 0.509 351 M N 1.048 120.536 119.600 -0.185 0.000 2.291 351 M HA 0.278 4.758 4.480 -0.001 0.000 0.324 351 M C 0.765 177.000 176.300 -0.108 0.000 1.148 351 M CA -0.537 54.683 55.300 -0.133 0.000 1.104 351 M CB 0.581 33.107 32.600 -0.123 0.000 1.483 351 M HN 0.221 nan 8.290 nan 0.000 0.467 352 N N 1.703 120.351 118.700 -0.086 0.000 2.411 352 N HA -0.101 4.639 4.740 -0.001 0.000 0.265 352 N C -0.246 175.230 175.510 -0.057 0.000 1.266 352 N CA 0.216 53.227 53.050 -0.066 0.000 0.889 352 N CB 0.636 39.091 38.487 -0.053 0.000 1.069 352 N HN 0.620 nan 8.380 nan 0.000 0.476 353 D N 3.636 124.022 120.400 -0.024 0.000 2.149 353 D HA -0.102 4.537 4.640 -0.001 0.000 0.201 353 D C 1.786 178.128 176.300 0.070 0.000 0.972 353 D CA 1.034 55.087 54.000 0.088 0.000 0.835 353 D CB 0.241 41.086 40.800 0.075 0.000 0.966 353 D HN 0.608 nan 8.370 nan 0.000 0.476 354 M N 0.639 120.255 119.600 0.026 0.000 2.229 354 M HA -0.032 4.448 4.480 -0.001 0.000 0.264 354 M C 2.248 178.533 176.300 -0.026 0.000 1.063 354 M CA 0.563 55.875 55.300 0.021 0.000 1.114 354 M CB -1.041 31.571 32.600 0.019 0.000 1.387 354 M HN -0.072 nan 8.290 nan 0.000 0.420 355 A N -0.341 122.443 122.820 -0.061 0.000 1.929 355 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 355 A C 2.430 179.914 177.584 -0.166 0.000 1.176 355 A CA 1.315 53.292 52.037 -0.100 0.000 0.628 355 A CB -0.815 18.127 19.000 -0.097 0.000 0.816 355 A HN 0.274 nan 8.150 nan 0.000 0.444 356 V N -0.019 119.764 119.914 -0.219 0.000 2.343 356 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 356 V C 3.045 178.906 176.094 -0.389 0.000 1.051 356 V CA 1.891 63.964 62.300 -0.378 0.000 1.036 356 V CB -1.197 30.284 31.823 -0.569 0.000 0.654 356 V HN 0.599 nan 8.190 nan 0.000 0.451 357 A N 0.085 122.780 122.820 -0.210 0.000 1.902 357 A HA -0.305 4.014 4.320 -0.001 0.000 0.217 357 A C 2.036 179.555 177.584 -0.109 0.000 1.181 357 A CA 2.198 54.236 52.037 0.002 0.000 0.623 357 A CB -0.708 18.457 19.000 0.274 0.000 0.818 357 A HN 0.610 nan 8.150 nan 0.000 0.443 358 D N -0.299 120.038 120.400 -0.106 0.000 2.097 358 D HA -0.056 4.583 4.640 -0.001 0.000 0.195 358 D C 2.041 178.222 176.300 -0.198 0.000 0.989 358 D CA 1.699 55.627 54.000 -0.119 0.000 0.827 358 D CB -0.189 40.556 40.800 -0.092 0.000 0.966 358 D HN 0.343 nan 8.370 nan 0.000 0.456 359 A N 0.029 122.699 122.820 -0.250 0.000 1.902 359 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 359 A C 2.409 179.749 177.584 -0.406 0.000 1.181 359 A CA 1.172 53.030 52.037 -0.299 0.000 0.623 359 A CB -0.904 17.898 19.000 -0.330 0.000 0.818 359 A HN 0.370 nan 8.150 nan 0.000 0.443 360 L N -1.162 119.731 121.223 -0.550 0.000 2.046 360 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 360 L C 2.904 179.079 176.870 -1.157 0.000 1.077 360 L CA 1.866 56.144 54.840 -0.935 0.000 0.747 360 L CB -0.661 40.756 42.059 -1.071 0.000 0.896 360 L HN 0.499 nan 8.230 nan 0.000 0.432 361 T N -1.560 112.604 114.554 -0.650 0.000 2.867 361 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 361 T C 1.815 176.400 174.700 -0.191 0.000 1.057 361 T CA 1.954 63.871 62.100 -0.305 0.000 1.136 361 T CB -0.087 68.760 68.868 -0.034 0.000 0.874 361 T HN 0.326 nan 8.240 nan 0.000 0.466 362 T N 1.127 115.556 114.554 -0.208 0.000 2.737 362 T HA -0.006 4.343 4.350 -0.001 0.000 0.265 362 T C 1.375 175.981 174.700 -0.157 0.000 1.038 362 T CA 1.309 63.322 62.100 -0.145 0.000 1.144 362 T CB -0.551 68.235 68.868 -0.137 0.000 0.866 362 T HN 0.476 nan 8.240 nan 0.000 0.434 363 F N 1.415 121.134 119.950 -0.385 0.000 2.095 363 F HA -0.122 4.405 4.527 -0.001 0.000 0.298 363 F C 1.715 177.330 175.800 -0.309 0.000 1.104 363 F CA 1.248 59.016 58.000 -0.387 0.000 1.232 363 F CB -0.411 38.304 39.000 -0.476 0.000 0.987 363 F HN 0.063 nan 8.300 nan 0.000 0.475 364 F N 0.824 120.698 119.950 -0.127 0.000 2.126 364 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 364 F C 2.532 178.176 175.800 -0.261 0.000 1.096 364 F CA 1.585 59.479 58.000 -0.177 0.000 1.255 364 F CB -1.585 37.494 39.000 0.132 0.000 0.997 364 F HN 0.046 nan 8.300 nan 0.000 0.479 365 E N 0.393 120.601 120.200 0.012 0.000 2.077 365 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 365 E C 2.272 178.770 176.600 -0.171 0.000 0.989 365 E CA 1.214 57.588 56.400 -0.044 0.000 0.800 365 E CB -0.126 29.555 29.700 -0.032 0.000 0.746 365 E HN 0.246 nan 8.360 nan 0.000 0.452 366 R N -0.406 119.923 120.500 -0.286 0.000 2.148 366 R HA 0.042 4.382 4.340 -0.001 0.000 0.227 366 R C 1.756 177.785 176.300 -0.453 0.000 1.103 366 R CA 0.782 56.675 56.100 -0.344 0.000 0.983 366 R CB 0.008 30.082 30.300 -0.377 0.000 0.874 366 R HN -0.001 nan 8.270 nan 0.000 0.451 367 R N -0.203 119.882 120.500 -0.692 0.000 2.313 367 R HA 0.077 4.416 4.340 -0.001 0.000 0.199 367 R C 0.980 177.009 176.300 -0.451 0.000 0.958 367 R CA 0.713 56.327 56.100 -0.810 0.000 1.047 367 R CB 0.065 29.332 30.300 -1.721 0.000 0.955 367 R HN 0.420 nan 8.270 nan 0.000 0.481 368 G N 0.807 109.458 108.800 -0.249 0.000 2.160 368 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.251 368 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.251 368 G C -0.477 174.529 174.900 0.178 0.000 1.008 368 G CA 0.008 45.095 45.100 -0.022 0.000 0.724 368 G HN 0.271 nan 8.290 nan 0.000 0.514 369 W N 1.882 123.179 121.300 -0.006 0.000 1.664 369 W HA 0.508 5.168 4.660 -0.001 0.000 0.428 369 W C 1.434 177.955 176.519 0.004 0.000 0.726 369 W CA -0.731 56.602 57.345 -0.021 0.000 1.774 369 W CB -1.101 28.317 29.460 -0.071 0.000 1.801 369 W HN 0.387 nan 8.180 nan 0.000 0.243 370 S N -0.619 115.196 115.700 0.192 0.000 2.402 370 S HA -0.183 4.286 4.470 -0.001 0.000 0.229 370 S C 1.947 176.616 174.600 0.114 0.000 1.021 370 S CA 1.341 59.618 58.200 0.128 0.000 0.974 370 S CB -0.253 62.997 63.200 0.084 0.000 0.800 370 S HN 0.392 nan 8.310 nan 0.000 0.484 371 E N 2.510 122.766 120.200 0.093 0.000 2.017 371 E HA -0.031 4.318 4.350 -0.001 0.000 0.193 371 E C 1.991 178.638 176.600 0.077 0.000 0.997 371 E CA 1.674 58.113 56.400 0.064 0.000 0.804 371 E CB -0.939 28.778 29.700 0.029 0.000 0.757 371 E HN 0.369 nan 8.360 nan 0.000 0.448 372 M N 0.471 120.100 119.600 0.048 0.000 2.082 372 M HA -0.093 4.387 4.480 -0.001 0.000 0.258 372 M C 2.683 179.116 176.300 0.222 0.000 1.069 372 M CA 1.951 57.251 55.300 -0.001 0.000 1.102 372 M CB -1.264 31.117 32.600 -0.366 0.000 1.336 372 M HN 0.511 nan 8.290 nan 0.000 0.404 373 A N 0.475 123.470 122.820 0.290 0.000 1.908 373 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 373 A C 2.136 179.863 177.584 0.240 0.000 1.181 373 A CA 2.224 54.474 52.037 0.355 0.000 0.627 373 A CB -0.697 18.455 19.000 0.255 0.000 0.818 373 A HN 0.672 nan 8.150 nan 0.000 0.445 374 R N -0.572 120.027 120.500 0.164 0.000 2.193 374 R HA -0.031 4.309 4.340 -0.001 0.000 0.213 374 R C 1.700 178.062 176.300 0.104 0.000 1.055 374 R CA 1.815 57.982 56.100 0.111 0.000 0.995 374 R CB -0.816 29.530 30.300 0.076 0.000 0.893 374 R HN 0.491 nan 8.270 nan 0.000 0.459 375 T N -3.243 111.387 114.554 0.126 0.000 3.015 375 T HA -0.017 4.333 4.350 -0.001 0.000 0.250 375 T C 1.607 176.363 174.700 0.092 0.000 1.057 375 T CA -0.193 61.955 62.100 0.080 0.000 1.066 375 T CB -0.346 68.553 68.868 0.052 0.000 0.959 375 T HN 0.307 nan 8.240 nan 0.000 0.488 376 Y N 2.343 122.699 120.300 0.093 0.000 2.070 376 Y HA -0.085 4.465 4.550 -0.001 0.000 0.280 376 Y C 2.556 178.477 175.900 0.035 0.000 1.148 376 Y CA 2.187 60.362 58.100 0.125 0.000 1.125 376 Y CB -0.221 38.440 38.460 0.335 0.000 0.975 376 Y HN 0.306 nan 8.280 nan 0.000 0.492 377 E N -1.020 119.274 120.200 0.158 0.000 2.077 377 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 377 E C 1.965 178.467 176.600 -0.162 0.000 0.989 377 E CA 1.828 58.234 56.400 0.010 0.000 0.800 377 E CB -0.152 29.596 29.700 0.080 0.000 0.746 377 E HN 0.513 nan 8.360 nan 0.000 0.452 378 T N 0.164 114.644 114.554 -0.123 0.000 2.720 378 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 378 T C 1.864 176.399 174.700 -0.275 0.000 1.037 378 T CA 1.817 63.817 62.100 -0.167 0.000 1.144 378 T CB -0.450 68.361 68.868 -0.095 0.000 0.864 378 T HN 0.237 nan 8.240 nan 0.000 0.444 379 T N 2.196 116.555 114.554 -0.324 0.000 2.777 379 T HA 0.006 4.356 4.350 -0.001 0.000 0.266 379 T C 1.904 176.049 174.700 -0.925 0.000 1.040 379 T CA 0.735 62.526 62.100 -0.516 0.000 1.141 379 T CB -0.441 68.184 68.868 -0.405 0.000 0.868 379 T HN 0.125 nan 8.240 nan 0.000 0.444 380 L N 1.250 122.001 121.223 -0.788 0.000 2.046 380 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 380 L C 2.220 178.816 176.870 -0.457 0.000 1.077 380 L CA 1.825 56.236 54.840 -0.716 0.000 0.747 380 L CB -0.431 41.334 42.059 -0.490 0.000 0.896 380 L HN 0.081 nan 8.230 nan 0.000 0.432 381 K N -0.570 119.570 120.400 -0.433 0.000 2.103 381 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 381 K C 2.203 178.649 176.600 -0.257 0.000 1.048 381 K CA 1.622 57.615 56.287 -0.489 0.000 0.930 381 K CB -0.384 31.661 32.500 -0.757 0.000 0.716 381 K HN 0.605 nan 8.250 nan 0.000 0.444 382 S N 0.295 115.801 115.700 -0.324 0.000 2.419 382 S HA -0.167 4.303 4.470 -0.001 0.000 0.233 382 S C 1.804 176.326 174.600 -0.130 0.000 1.016 382 S CA 0.806 58.875 58.200 -0.218 0.000 0.974 382 S CB -0.451 62.613 63.200 -0.226 0.000 0.786 382 S HN 0.214 nan 8.310 nan 0.000 0.492 383 Y N 0.523 120.711 120.300 -0.185 0.000 2.293 383 Y HA 0.124 4.673 4.550 -0.001 0.000 0.291 383 Y C 0.594 176.088 175.900 -0.676 0.000 1.137 383 Y CA -0.179 57.687 58.100 -0.390 0.000 1.202 383 Y CB -0.793 37.459 38.460 -0.346 0.000 0.990 383 Y HN 0.404 nan 8.280 nan 0.000 0.537 384 Y N 0.204 120.590 120.300 0.145 0.000 2.511 384 Y HA 0.314 4.864 4.550 -0.001 0.000 0.356 384 Y C -1.825 174.167 175.900 0.155 0.000 1.002 384 Y CA -2.398 55.786 58.100 0.141 0.000 1.127 384 Y CB 0.737 39.287 38.460 0.150 0.000 1.137 384 Y HN -0.076 nan 8.280 nan 0.000 0.652 385 P HA -0.122 nan 4.420 nan 0.000 0.229 385 P C 0.633 177.801 177.300 -0.221 0.000 1.160 385 P CA 1.543 64.598 63.100 -0.076 0.000 0.777 385 P CB 0.442 31.957 31.700 -0.308 0.000 0.814 386 H N -0.753 118.378 119.070 0.102 0.000 2.551 386 H HA 0.392 4.948 4.556 -0.001 0.000 0.271 386 H C 1.023 176.319 175.328 -0.054 0.000 0.984 386 H CA -0.253 55.811 56.048 0.028 0.000 1.164 386 H CB 0.075 29.869 29.762 0.053 0.000 1.437 386 H HN 0.102 nan 8.280 nan 0.000 0.550 387 A N 1.213 123.996 122.820 -0.061 0.000 2.332 387 A HA 0.069 4.388 4.320 -0.001 0.000 0.258 387 A C 0.158 177.500 177.584 -0.403 0.000 1.087 387 A CA -0.416 51.530 52.037 -0.152 0.000 0.802 387 A CB 0.372 19.339 19.000 -0.055 0.000 1.042 387 A HN 0.106 nan 8.150 nan 0.000 0.489 388 D N 0.165 120.446 120.400 -0.200 0.000 2.435 388 D HA 0.166 4.806 4.640 -0.001 0.000 0.230 388 D C 0.975 177.191 176.300 -0.141 0.000 1.215 388 D CA 0.242 54.142 54.000 -0.167 0.000 0.947 388 D CB -0.374 40.394 40.800 -0.054 0.000 1.048 388 D HN 0.584 nan 8.370 nan 0.000 0.512 389 H N 1.264 120.336 119.070 0.004 0.000 2.387 389 H HA -0.100 4.456 4.556 -0.001 0.000 0.299 389 H C 0.996 176.307 175.328 -0.029 0.000 1.099 389 H CA 1.216 57.253 56.048 -0.019 0.000 1.315 389 H CB 0.479 30.233 29.762 -0.013 0.000 1.380 389 H HN 0.359 nan 8.280 nan 0.000 0.513 390 D N 0.319 120.772 120.400 0.089 0.000 2.310 390 D HA -0.072 4.568 4.640 -0.001 0.000 0.212 390 D C 1.295 177.603 176.300 0.015 0.000 0.965 390 D CA 0.956 54.983 54.000 0.043 0.000 0.879 390 D CB 0.036 40.857 40.800 0.034 0.000 0.921 390 D HN 0.432 nan 8.370 nan 0.000 0.510 391 K N -0.299 120.104 120.400 0.006 0.000 2.361 391 K HA 0.173 4.493 4.320 -0.001 0.000 0.194 391 K C 0.571 177.160 176.600 -0.018 0.000 1.032 391 K CA -0.169 56.118 56.287 0.000 0.000 1.048 391 K CB 0.749 33.256 32.500 0.011 0.000 0.842 391 K HN 0.067 nan 8.250 nan 0.000 0.526 392 L N 3.200 124.386 121.223 -0.063 0.000 2.490 392 L HA -0.010 4.329 4.340 -0.001 0.000 0.274 392 L C 0.552 177.310 176.870 -0.187 0.000 1.201 392 L CA 0.061 54.780 54.840 -0.201 0.000 0.869 392 L CB 0.151 42.016 42.059 -0.324 0.000 1.123 392 L HN 0.297 nan 8.230 nan 0.000 0.484 393 N N 2.569 121.149 118.700 -0.200 0.000 2.598 393 N HA 0.023 4.762 4.740 -0.001 0.000 0.295 393 N C -0.450 174.947 175.510 -0.188 0.000 1.729 393 N CA -0.440 52.521 53.050 -0.147 0.000 0.877 393 N CB 0.120 38.563 38.487 -0.074 0.000 1.405 393 N HN 0.683 nan 8.380 nan 0.000 0.491 394 Y N -2.993 117.183 120.300 -0.207 0.000 2.795 394 Y HA 0.464 5.014 4.550 -0.001 0.000 0.274 394 Y C 0.834 176.731 175.900 -0.006 0.000 1.035 394 Y CA -0.696 57.237 58.100 -0.279 0.000 1.252 394 Y CB -0.054 38.361 38.460 -0.075 0.000 1.399 394 Y HN -0.082 nan 8.280 nan 0.000 0.579 395 L N 0.394 121.445 121.223 -0.287 0.000 2.072 395 L HA 0.006 4.346 4.340 -0.001 0.000 0.205 395 L C 0.161 176.997 176.870 -0.057 0.000 1.079 395 L CA 1.130 55.858 54.840 -0.187 0.000 0.752 395 L CB -0.476 41.374 42.059 -0.348 0.000 0.906 395 L HN 0.302 nan 8.230 nan 0.000 0.436 396 H N -0.366 118.742 119.070 0.062 0.000 2.911 396 H HA 0.255 4.811 4.556 -0.001 0.000 0.273 396 H C 0.939 176.391 175.328 0.207 0.000 1.157 396 H CA 0.171 56.290 56.048 0.119 0.000 1.402 396 H CB 1.171 30.982 29.762 0.082 0.000 1.463 396 H HN 0.116 nan 8.280 nan 0.000 0.475 397 A N 4.226 127.240 122.820 0.324 0.000 1.855 397 A HA -0.003 4.317 4.320 -0.001 0.000 0.215 397 A C 0.017 177.878 177.584 0.463 0.000 1.191 397 A CA 1.425 53.720 52.037 0.429 0.000 0.613 397 A CB -0.254 18.906 19.000 0.267 0.000 0.829 397 A HN 0.780 nan 8.150 nan 0.000 0.442 398 Y N -4.595 115.838 120.300 0.223 0.000 2.741 398 Y HA 0.707 5.257 4.550 -0.001 0.000 0.339 398 Y C -1.185 174.882 175.900 0.278 0.000 1.226 398 Y CA -1.836 56.363 58.100 0.166 0.000 1.072 398 Y CB 0.612 39.059 38.460 -0.022 0.000 1.331 398 Y HN -0.032 nan 8.280 nan 0.000 0.453 399 I N 2.588 123.407 120.570 0.415 0.000 2.465 399 I HA 0.568 4.738 4.170 -0.001 0.000 0.291 399 I C -0.594 175.869 176.117 0.577 0.000 1.014 399 I CA -0.833 60.709 61.300 0.403 0.000 1.093 399 I CB 2.341 40.469 38.000 0.213 0.000 1.267 399 I HN 0.776 nan 8.210 nan 0.000 0.431 400 S N 5.421 121.496 115.700 0.625 0.000 2.549 400 S HA 0.745 5.214 4.470 -0.001 0.000 0.297 400 S C -0.949 174.085 174.600 0.722 0.000 1.115 400 S CA -0.576 58.059 58.200 0.726 0.000 1.059 400 S CB 2.095 65.729 63.200 0.723 0.000 1.046 400 S HN 0.445 nan 8.310 nan 0.000 0.506 401 F N 1.853 122.135 119.950 0.552 0.000 2.561 401 F HA 0.688 5.214 4.527 -0.001 0.000 0.313 401 F C -0.491 175.642 175.800 0.554 0.000 1.126 401 F CA -0.069 58.226 58.000 0.491 0.000 0.918 401 F CB 2.035 41.288 39.000 0.421 0.000 1.199 401 F HN 1.014 nan 8.300 nan 0.000 0.444 402 S N 4.234 119.770 115.700 -0.273 0.000 2.627 402 S HA 0.682 5.152 4.470 -0.001 0.000 0.283 402 S C -2.068 172.460 174.600 -0.120 0.000 1.127 402 S CA -0.678 57.526 58.200 0.007 0.000 0.863 402 S CB 2.154 65.424 63.200 0.118 0.000 1.121 402 S HN 0.722 nan 8.310 nan 0.000 0.479 403 Y N 0.522 120.896 120.300 0.123 0.000 2.333 403 Y HA 0.689 5.238 4.550 -0.001 0.000 0.324 403 Y C -0.535 175.484 175.900 0.197 0.000 1.033 403 Y CA -0.484 57.732 58.100 0.192 0.000 1.224 403 Y CB 1.405 40.130 38.460 0.441 0.000 1.120 403 Y HN 1.015 nan 8.280 nan 0.000 0.457 404 R N 3.535 124.035 120.500 -0.001 0.000 2.673 404 R HA 0.382 4.721 4.340 -0.001 0.000 0.281 404 R C -0.979 175.288 176.300 -0.055 0.000 0.991 404 R CA -0.375 55.726 56.100 0.002 0.000 0.896 404 R CB 1.110 31.443 30.300 0.055 0.000 1.201 404 R HN 0.672 nan 8.270 nan 0.000 0.457 405 D N 3.389 123.744 120.400 -0.076 0.000 2.751 405 D HA -0.201 4.438 4.640 -0.001 0.000 0.233 405 D C -0.595 175.607 176.300 -0.163 0.000 1.149 405 D CA 1.244 55.202 54.000 -0.070 0.000 0.682 405 D CB -0.349 40.452 40.800 0.001 0.000 1.068 405 D HN 0.725 nan 8.370 nan 0.000 0.429 406 R N -2.696 117.598 120.500 -0.344 0.000 3.627 406 R HA -0.196 4.143 4.340 -0.001 0.000 0.281 406 R C -0.371 175.596 176.300 -0.555 0.000 1.140 406 R CA 1.315 57.122 56.100 -0.489 0.000 0.761 406 R CB -2.908 27.361 30.300 -0.051 0.000 1.181 406 R HN 0.285 nan 8.270 nan 0.000 0.472 407 T N 1.729 115.856 114.554 -0.713 0.000 2.841 407 T HA 0.408 4.758 4.350 -0.001 0.000 0.285 407 T C -2.522 171.930 174.700 -0.413 0.000 0.991 407 T CA -1.427 60.425 62.100 -0.413 0.000 0.966 407 T CB 2.780 71.425 68.868 -0.372 0.000 0.962 407 T HN -0.081 nan 8.240 nan 0.000 0.438 408 P HA 0.326 nan 4.420 nan 0.000 0.282 408 P C -1.376 175.959 177.300 0.059 0.000 1.262 408 P CA -0.504 62.850 63.100 0.423 0.000 0.773 408 P CB 0.225 32.436 31.700 0.852 0.000 0.879 409 Y N 3.077 123.500 120.300 0.205 0.000 2.356 409 Y HA 0.477 5.027 4.550 -0.001 0.000 0.334 409 Y C 0.371 176.457 175.900 0.310 0.000 0.958 409 Y CA -0.588 57.633 58.100 0.202 0.000 1.196 409 Y CB 1.528 40.033 38.460 0.077 0.000 1.137 409 Y HN 0.247 nan 8.280 nan 0.000 0.485 410 L N 3.081 124.660 121.223 0.594 0.000 2.349 410 L HA 0.706 5.046 4.340 -0.001 0.000 0.278 410 L C -0.813 176.313 176.870 0.428 0.000 0.996 410 L CA -0.055 55.155 54.840 0.617 0.000 0.825 410 L CB 1.061 43.581 42.059 0.768 0.000 1.243 410 L HN 0.501 nan 8.230 nan 0.000 0.412 411 S N 3.392 119.310 115.700 0.363 0.000 2.532 411 S HA 0.709 5.179 4.470 -0.001 0.000 0.301 411 S C -0.806 173.858 174.600 0.107 0.000 1.083 411 S CA -0.635 57.657 58.200 0.154 0.000 1.025 411 S CB 2.072 65.286 63.200 0.025 0.000 1.056 411 S HN 0.542 nan 8.310 nan 0.000 0.494 412 V N 0.768 120.652 119.914 -0.049 0.000 2.513 412 V HA 0.697 4.817 4.120 -0.001 0.000 0.299 412 V C -1.807 174.085 176.094 -0.337 0.000 1.035 412 V CA -0.727 61.584 62.300 0.018 0.000 0.889 412 V CB 0.764 32.752 31.823 0.274 0.000 0.988 412 V HN 0.838 nan 8.190 nan 0.000 0.440 413 Y N 4.625 124.781 120.300 -0.240 0.000 2.328 413 Y HA 0.766 5.315 4.550 -0.001 0.000 0.333 413 Y C -0.115 175.650 175.900 -0.225 0.000 0.958 413 Y CA -0.684 57.183 58.100 -0.387 0.000 1.167 413 Y CB 1.883 39.752 38.460 -0.984 0.000 1.151 413 Y HN 0.563 nan 8.280 nan 0.000 0.470 414 L N 2.980 124.168 121.223 -0.059 0.000 2.386 414 L HA 0.403 4.743 4.340 -0.001 0.000 0.271 414 L C -0.384 176.510 176.870 0.040 0.000 0.993 414 L CA -1.364 53.466 54.840 -0.017 0.000 0.819 414 L CB 2.035 44.070 42.059 -0.041 0.000 1.294 414 L HN 0.532 nan 8.230 nan 0.000 0.414 415 Q N 1.585 121.467 119.800 0.136 0.000 2.398 415 Q HA -0.029 4.311 4.340 -0.001 0.000 0.329 415 Q C -0.683 175.482 176.000 0.275 0.000 1.079 415 Q CA 0.800 56.744 55.803 0.234 0.000 1.041 415 Q CB 0.491 29.397 28.738 0.280 0.000 1.084 415 Q HN 0.561 nan 8.270 nan 0.000 0.386 416 S N 5.156 121.031 115.700 0.292 0.000 2.112 416 S HA 0.502 4.971 4.470 -0.001 0.000 0.151 416 S C -1.574 173.332 174.600 0.509 0.000 1.723 416 S CA -0.474 57.901 58.200 0.292 0.000 1.263 416 S CB -0.061 63.204 63.200 0.108 0.000 1.194 416 S HN 0.526 nan 8.310 nan 0.000 0.419 417 F N 1.696 121.788 119.950 0.237 0.000 2.639 417 F HA 0.327 4.853 4.527 -0.001 0.000 0.326 417 F C -0.590 175.218 175.800 0.012 0.000 1.150 417 F CA -0.791 57.260 58.000 0.084 0.000 1.057 417 F CB 0.989 40.010 39.000 0.034 0.000 1.300 417 F HN 0.433 nan 8.300 nan 0.000 0.486 418 E N 2.234 121.954 120.200 -0.800 0.000 2.257 418 E HA -0.153 4.196 4.350 -0.001 0.000 0.217 418 E C -0.413 176.087 176.600 -0.167 0.000 1.248 418 E CA 0.829 56.714 56.400 -0.859 0.000 0.691 418 E CB -1.095 27.967 29.700 -1.064 0.000 1.185 418 E HN 0.678 nan 8.360 nan 0.000 0.377 419 T N -2.942 111.474 114.554 -0.230 0.000 2.897 419 T HA 0.703 5.053 4.350 -0.001 0.000 0.278 419 T C 1.181 175.782 174.700 -0.164 0.000 0.981 419 T CA -0.047 61.824 62.100 -0.383 0.000 0.973 419 T CB 2.055 70.615 68.868 -0.513 0.000 1.092 419 T HN 0.739 nan 8.240 nan 0.000 0.543 420 G N 1.194 109.878 108.800 -0.193 0.000 2.611 420 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.301 420 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.301 420 G C 0.330 175.300 174.900 0.117 0.000 1.233 420 G CA 0.501 45.561 45.100 -0.066 0.000 0.993 420 G HN 0.800 nan 8.290 nan 0.000 0.553 421 D N 0.277 120.774 120.400 0.162 0.000 2.352 421 D HA 0.021 4.660 4.640 -0.001 0.000 0.232 421 D C 1.620 178.019 176.300 0.164 0.000 1.055 421 D CA 0.426 54.577 54.000 0.250 0.000 0.891 421 D CB -0.199 40.701 40.800 0.167 0.000 0.897 421 D HN 0.455 nan 8.370 nan 0.000 0.529 422 W N 2.047 123.349 121.300 0.003 0.000 2.302 422 W HA -0.317 4.342 4.660 -0.001 0.000 0.320 422 W C 1.912 178.407 176.519 -0.039 0.000 1.241 422 W CA 2.136 59.450 57.345 -0.052 0.000 1.264 422 W CB -0.319 29.087 29.460 -0.090 0.000 1.154 422 W HN 0.041 nan 8.180 nan 0.000 0.483 423 A N 0.065 123.073 122.820 0.312 0.000 2.024 423 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 423 A C 1.823 179.383 177.584 -0.041 0.000 1.164 423 A CA 2.540 54.698 52.037 0.202 0.000 0.643 423 A CB -1.021 18.133 19.000 0.256 0.000 0.806 423 A HN 0.414 nan 8.150 nan 0.000 0.451 424 V N -4.922 114.873 119.914 -0.198 0.000 3.578 424 V HA 0.677 4.796 4.120 -0.001 0.000 0.290 424 V C 0.819 176.772 176.094 -0.235 0.000 1.376 424 V CA 0.121 62.253 62.300 -0.279 0.000 1.083 424 V CB -0.902 30.629 31.823 -0.487 0.000 0.911 424 V HN 0.549 nan 8.190 nan 0.000 0.433 447 D N 1.176 121.591 120.400 0.024 0.000 2.845 447 D HA -0.106 4.534 4.640 -0.001 0.000 0.247 447 D C 0.664 176.981 176.300 0.029 0.000 1.062 447 D CA 0.527 54.542 54.000 0.025 0.000 0.774 447 D CB -0.819 39.993 40.800 0.019 0.000 1.064 447 D HN 0.228 nan 8.370 nan 0.000 0.433 448 L N 0.086 121.330 121.223 0.035 0.000 2.275 448 L HA -0.102 4.237 4.340 -0.001 0.000 0.215 448 L C 2.619 179.514 176.870 0.042 0.000 1.119 448 L CA 1.412 56.274 54.840 0.038 0.000 0.790 448 L CB -1.017 41.067 42.059 0.042 0.000 0.919 448 L HN 0.360 nan 8.230 nan 0.000 0.443 449 S N 0.137 115.862 115.700 0.043 0.000 2.440 449 S HA -0.198 4.272 4.470 -0.001 0.000 0.238 449 S C 1.625 176.248 174.600 0.038 0.000 1.010 449 S CA 0.999 59.223 58.200 0.040 0.000 0.972 449 S CB -0.232 62.986 63.200 0.030 0.000 0.774 449 S HN 0.437 nan 8.310 nan 0.000 0.501 450 K N 1.646 122.065 120.400 0.033 0.000 2.440 450 K HA 0.200 4.520 4.320 -0.001 0.000 0.206 450 K C 0.329 176.945 176.600 0.028 0.000 1.025 450 K CA 0.221 56.526 56.287 0.029 0.000 1.135 450 K CB 0.925 33.437 32.500 0.020 0.000 0.856 450 K HN 0.658 nan 8.250 nan 0.000 0.502 451 T N -3.829 110.744 114.554 0.032 0.000 2.773 451 T HA 0.790 5.139 4.350 -0.001 0.000 0.278 451 T C 0.619 175.338 174.700 0.032 0.000 1.011 451 T CA -0.279 61.836 62.100 0.025 0.000 1.014 451 T CB 1.786 70.666 68.868 0.020 0.000 1.293 451 T HN 0.208 nan 8.240 nan 0.000 0.554 452 G N -0.607 108.205 108.800 0.019 0.000 2.681 452 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.220 452 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.220 452 G C 0.769 175.667 174.900 -0.003 0.000 1.353 452 G CA 0.590 45.702 45.100 0.019 0.000 0.872 452 G HN 1.997 nan 8.290 nan 0.000 0.557 453 V N -3.129 116.771 119.914 -0.022 0.000 2.970 453 V HA 0.354 4.473 4.120 -0.001 0.000 0.260 453 V C 1.105 177.029 176.094 -0.282 0.000 1.100 453 V CA 1.676 63.891 62.300 -0.142 0.000 1.122 453 V CB -0.938 30.780 31.823 -0.175 0.000 0.721 453 V HN 0.777 nan 8.190 nan 0.000 0.483 454 Y N -1.497 118.806 120.300 0.005 0.000 2.509 454 Y HA 0.672 5.221 4.550 -0.001 0.000 0.341 454 Y C 0.244 176.143 175.900 -0.002 0.000 1.038 454 Y CA -0.567 57.535 58.100 0.002 0.000 1.089 454 Y CB 1.471 39.933 38.460 0.002 0.000 1.241 454 Y HN 0.096 nan 8.280 nan 0.000 0.468 455 Y N -0.029 120.386 120.300 0.193 0.000 2.331 455 Y HA 0.708 5.257 4.550 -0.001 0.000 0.338 455 Y C -0.427 175.517 175.900 0.074 0.000 0.992 455 Y CA -1.303 56.855 58.100 0.097 0.000 1.121 455 Y CB 1.307 39.803 38.460 0.060 0.000 1.184 455 Y HN 0.612 nan 8.280 nan 0.000 0.469 456 S N 2.083 117.806 115.700 0.039 0.000 2.605 456 S HA 0.823 5.293 4.470 -0.001 0.000 0.308 456 S C 0.232 174.830 174.600 -0.003 0.000 1.113 456 S CA -0.317 57.884 58.200 0.002 0.000 1.049 456 S CB 1.176 64.365 63.200 -0.019 0.000 1.001 456 S HN 1.730 nan 8.310 nan 0.000 0.480 457 G N 1.548 110.340 108.800 -0.013 0.000 2.623 457 G HA2 0.576 4.536 3.960 -0.001 0.000 0.290 457 G HA3 0.576 4.536 3.960 -0.001 0.000 0.290 457 G C -1.108 173.778 174.900 -0.022 0.000 1.437 457 G CA -0.827 44.266 45.100 -0.012 0.000 0.798 457 G HN 0.584 nan 8.290 nan 0.000 0.488 458 L N 0.000 121.212 121.223 -0.018 0.000 2.949 458 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 458 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 458 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 458 L HN 0.000 nan 8.230 nan 0.000 0.502