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 1wly_1_A DATA FIRST_RESID 2 DATA SEQUENCE VMAAVIHKKG GPDNFVWEEV KVGSPGPGQV RLRNTAIGVN FLDTYHRAXX DATA SEQUENCE XXXXXXXXPP IVVGFEAAAV VEEVGPGVTD FTVGERVCTC LPPLGAYSQE DATA SEQUENCE RLYPAEKLIK VPKDLDLDDV HLAGLMLKGM TAQYLLHQTH KVKPGDYVLI DATA SEQUENCE HAAAGGMGHI MVPWARHLGA TVIGTVSTEE KAETARKLGC HHTINYSTQD DATA SEQUENCE FAEVVREITG GKGVDVVYDS IGKDTLQKSL DCLRPRGMCA AYGHASGVAD DATA SEQUENCE PIRVVEDLGV RGSLFITRPA LWHYMSNRSE IDEGSKCLFD AVKAGVLHSS DATA SEQUENCE VAKTFPLREA AAAHKYMGGR QTIGSIVLLP QA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.989 176.094 -0.175 0.000 1.182 2 V CA 0.000 62.248 62.300 -0.087 0.000 1.235 2 V CB 0.000 31.793 31.823 -0.051 0.000 1.184 3 M N 3.197 122.635 119.600 -0.270 0.000 2.644 3 M HA 0.963 5.442 4.480 -0.002 0.000 0.316 3 M C -0.018 176.046 176.300 -0.393 0.000 1.200 3 M CA -0.425 54.513 55.300 -0.602 0.000 0.944 3 M CB 1.897 33.683 32.600 -1.357 0.000 1.691 3 M HN 0.951 nan 8.290 nan 0.000 0.471 4 A N 0.963 123.563 122.820 -0.367 0.000 2.606 4 A HA 0.853 5.172 4.320 -0.002 0.000 0.293 4 A C -1.238 176.480 177.584 0.224 0.000 1.082 4 A CA -0.718 51.345 52.037 0.043 0.000 0.685 4 A CB 1.272 20.302 19.000 0.051 0.000 1.284 4 A HN 0.880 nan 8.150 nan 0.000 0.408 5 A N 1.125 124.170 122.820 0.374 0.000 2.415 5 A HA 0.570 4.888 4.320 -0.002 0.000 0.309 5 A C -0.202 177.601 177.584 0.364 0.000 1.356 5 A CA -0.195 52.057 52.037 0.358 0.000 0.998 5 A CB -0.616 18.410 19.000 0.043 0.000 1.145 5 A HN 1.202 nan 8.150 nan 0.000 0.545 6 V N 4.073 124.160 119.914 0.289 0.000 2.612 6 V HA 0.382 4.500 4.120 -0.002 0.000 0.301 6 V C 0.065 176.197 176.094 0.064 0.000 1.046 6 V CA -0.679 61.688 62.300 0.112 0.000 0.946 6 V CB 1.597 33.365 31.823 -0.091 0.000 1.003 6 V HN 0.670 nan 8.190 nan 0.000 0.459 7 I N 3.684 124.200 120.570 -0.089 0.000 2.354 7 I HA 0.390 4.559 4.170 -0.002 0.000 0.292 7 I C 0.640 176.616 176.117 -0.236 0.000 0.989 7 I CA -0.163 61.044 61.300 -0.155 0.000 1.188 7 I CB 1.418 39.296 38.000 -0.205 0.000 1.342 7 I HN 0.715 nan 8.210 nan 0.000 0.457 8 H N 4.444 123.510 119.070 -0.006 0.000 2.750 8 H HA 0.245 4.799 4.556 -0.003 0.000 0.263 8 H C 0.253 175.573 175.328 -0.013 0.000 0.964 8 H CA 0.184 56.232 56.048 -0.000 0.000 1.205 8 H CB 1.528 31.296 29.762 0.011 0.000 1.454 8 H HN 0.420 nan 8.280 nan 0.000 0.503 9 K N 1.619 122.059 120.400 0.066 0.000 2.652 9 K HA 0.182 4.501 4.320 -0.002 0.000 0.249 9 K C -0.796 175.788 176.600 -0.027 0.000 0.986 9 K CA -0.475 55.827 56.287 0.025 0.000 0.867 9 K CB 1.831 34.350 32.500 0.032 0.000 1.201 9 K HN -0.069 nan 8.250 nan 0.000 0.450 10 K N 1.587 121.969 120.400 -0.029 0.000 2.469 10 K HA 0.248 4.567 4.320 -0.002 0.000 0.274 10 K C 0.461 177.035 176.600 -0.044 0.000 0.983 10 K CA 0.814 57.073 56.287 -0.047 0.000 0.974 10 K CB 0.818 33.307 32.500 -0.019 0.000 0.913 10 K HN 0.898 nan 8.250 nan 0.000 0.493 11 G N 0.651 109.414 108.800 -0.062 0.000 2.404 11 G HA2 0.255 4.214 3.960 -0.002 0.000 0.253 11 G HA3 0.255 4.214 3.960 -0.002 0.000 0.253 11 G C -0.446 174.419 174.900 -0.059 0.000 1.253 11 G CA -0.530 44.544 45.100 -0.042 0.000 0.917 11 G HN 0.736 nan 8.290 nan 0.000 0.480 12 G N -0.168 108.608 108.800 -0.040 0.000 2.684 12 G HA2 0.478 4.437 3.960 -0.002 0.000 0.255 12 G HA3 0.478 4.437 3.960 -0.002 0.000 0.255 12 G C -0.983 173.883 174.900 -0.057 0.000 1.219 12 G CA 0.002 45.088 45.100 -0.023 0.000 0.901 12 G HN 0.403 nan 8.290 nan 0.000 0.548 13 P HA -0.048 nan 4.420 nan 0.000 0.218 13 P C 1.022 178.360 177.300 0.065 0.000 1.148 13 P CA 0.963 64.097 63.100 0.056 0.000 0.822 13 P CB 0.246 32.037 31.700 0.152 0.000 0.784 14 D N -1.453 118.973 120.400 0.043 0.000 2.352 14 D HA -0.016 4.622 4.640 -0.002 0.000 0.232 14 D C 0.891 177.219 176.300 0.046 0.000 1.055 14 D CA 0.444 54.483 54.000 0.065 0.000 0.891 14 D CB -0.489 40.342 40.800 0.051 0.000 0.897 14 D HN 0.122 nan 8.370 nan 0.000 0.529 15 N N -0.301 118.376 118.700 -0.038 0.000 2.412 15 N HA 0.010 4.748 4.740 -0.002 0.000 0.184 15 N C 0.153 175.642 175.510 -0.035 0.000 1.101 15 N CA -0.036 52.980 53.050 -0.056 0.000 0.881 15 N CB 0.043 38.457 38.487 -0.122 0.000 0.969 15 N HN 0.140 nan 8.380 nan 0.000 0.459 16 F N 0.343 120.308 119.950 0.024 0.000 2.563 16 F HA 0.094 4.619 4.527 -0.002 0.000 0.363 16 F C 0.654 176.511 175.800 0.094 0.000 1.123 16 F CA -0.203 57.822 58.000 0.042 0.000 1.307 16 F CB 0.624 39.631 39.000 0.011 0.000 1.115 16 F HN -0.302 nan 8.300 nan 0.000 0.592 17 V N 3.550 123.688 119.914 0.374 0.000 2.483 17 V HA 0.079 4.197 4.120 -0.002 0.000 0.297 17 V C -0.759 175.552 176.094 0.362 0.000 1.027 17 V CA -1.213 61.276 62.300 0.316 0.000 0.855 17 V CB 1.627 33.635 31.823 0.307 0.000 0.995 17 V HN 0.801 nan 8.190 nan 0.000 0.424 18 W N 7.051 128.410 121.300 0.097 0.000 2.437 18 W HA 0.491 5.150 4.660 -0.002 0.000 0.312 18 W C -0.056 176.501 176.519 0.063 0.000 1.242 18 W CA -0.098 57.281 57.345 0.056 0.000 1.340 18 W CB 0.620 30.094 29.460 0.023 0.000 1.327 18 W HN 0.899 nan 8.180 nan 0.000 0.476 19 E N 2.688 122.738 120.200 -0.251 0.000 2.456 19 E HA 0.224 4.572 4.350 -0.002 0.000 0.278 19 E C -1.592 174.797 176.600 -0.352 0.000 1.034 19 E CA -1.012 55.234 56.400 -0.256 0.000 0.846 19 E CB 1.595 31.282 29.700 -0.021 0.000 1.460 19 E HN 0.423 nan 8.360 nan 0.000 0.463 20 E N 0.899 120.960 120.200 -0.231 0.000 2.354 20 E HA 0.362 4.710 4.350 -0.002 0.000 0.269 20 E C -0.554 175.978 176.600 -0.113 0.000 1.036 20 E CA -0.738 55.544 56.400 -0.198 0.000 0.876 20 E CB 1.318 30.939 29.700 -0.132 0.000 1.009 20 E HN 0.459 nan 8.360 nan 0.000 0.416 21 V N 0.781 120.635 119.914 -0.100 0.000 3.040 21 V HA 0.560 4.679 4.120 -0.002 0.000 0.312 21 V C -1.043 175.029 176.094 -0.036 0.000 1.115 21 V CA -1.261 61.011 62.300 -0.047 0.000 0.998 21 V CB 1.911 33.714 31.823 -0.033 0.000 1.042 21 V HN 0.531 nan 8.190 nan 0.000 0.433 22 K N 2.059 122.450 120.400 -0.015 0.000 2.227 22 K HA 0.694 5.013 4.320 -0.002 0.000 0.280 22 K C -1.008 175.591 176.600 -0.001 0.000 1.041 22 K CA -0.445 55.836 56.287 -0.009 0.000 0.905 22 K CB 1.865 34.364 32.500 -0.003 0.000 1.068 22 K HN 0.620 nan 8.250 nan 0.000 0.470 23 V N 2.233 122.147 119.914 -0.000 0.000 2.483 23 V HA 0.396 4.514 4.120 -0.002 0.000 0.297 23 V C 0.728 176.827 176.094 0.009 0.000 1.027 23 V CA -0.792 61.514 62.300 0.009 0.000 0.855 23 V CB 1.682 33.512 31.823 0.012 0.000 0.995 23 V HN 0.944 nan 8.190 nan 0.000 0.424 24 G N 2.517 111.324 108.800 0.012 0.000 2.574 24 G HA2 0.461 4.420 3.960 -0.002 0.000 0.248 24 G HA3 0.461 4.420 3.960 -0.002 0.000 0.248 24 G C -0.129 174.779 174.900 0.014 0.000 1.422 24 G CA -0.323 44.783 45.100 0.011 0.000 1.051 24 G HN 0.658 nan 8.290 nan 0.000 0.560 25 S N 0.692 116.400 115.700 0.014 0.000 2.541 25 S HA 0.579 5.048 4.470 -0.002 0.000 0.283 25 S C -2.240 172.371 174.600 0.018 0.000 1.196 25 S CA -1.310 56.900 58.200 0.016 0.000 1.062 25 S CB 1.244 64.453 63.200 0.015 0.000 1.009 25 S HN 0.421 nan 8.310 nan 0.000 0.502 26 P HA 0.236 nan 4.420 nan 0.000 0.271 26 P C 0.257 177.568 177.300 0.019 0.000 1.216 26 P CA -0.192 62.921 63.100 0.022 0.000 0.776 26 P CB 0.288 32.003 31.700 0.026 0.000 0.881 27 G N 3.124 111.933 108.800 0.015 0.000 2.525 27 G HA2 0.416 4.375 3.960 -0.002 0.000 0.287 27 G HA3 0.416 4.375 3.960 -0.002 0.000 0.287 27 G C -2.610 172.299 174.900 0.015 0.000 1.350 27 G CA -1.630 43.478 45.100 0.014 0.000 1.039 27 G HN 0.329 nan 8.290 nan 0.000 0.513 28 P HA 0.172 nan 4.420 nan 0.000 0.262 28 P C 0.834 178.144 177.300 0.016 0.000 1.182 28 P CA 1.518 64.628 63.100 0.017 0.000 0.761 28 P CB 0.794 32.502 31.700 0.014 0.000 0.795 29 G N 0.934 109.750 108.800 0.026 0.000 2.175 29 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.265 29 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.265 29 G C 0.067 174.976 174.900 0.014 0.000 0.979 29 G CA -0.038 45.079 45.100 0.028 0.000 0.663 29 G HN 0.529 nan 8.290 nan 0.000 0.533 30 Q N -0.692 119.116 119.800 0.013 0.000 2.378 30 Q HA 0.806 5.145 4.340 -0.002 0.000 0.276 30 Q C 0.380 176.392 176.000 0.020 0.000 1.083 30 Q CA -0.307 55.496 55.803 0.001 0.000 0.856 30 Q CB 2.265 31.002 28.738 -0.001 0.000 1.383 30 Q HN 1.016 nan 8.270 nan 0.000 0.458 31 V N -2.404 117.521 119.914 0.019 0.000 3.130 31 V HA 0.724 4.842 4.120 -0.002 0.000 0.310 31 V C -0.783 175.332 176.094 0.036 0.000 1.158 31 V CA -1.244 61.069 62.300 0.021 0.000 1.029 31 V CB 2.432 34.240 31.823 -0.025 0.000 1.057 31 V HN 0.739 nan 8.190 nan 0.000 0.436 32 R N 1.579 122.097 120.500 0.030 0.000 2.393 32 R HA 0.777 5.115 4.340 -0.002 0.000 0.310 32 R C -1.471 174.842 176.300 0.022 0.000 0.968 32 R CA -0.671 55.449 56.100 0.032 0.000 0.867 32 R CB 1.363 31.679 30.300 0.027 0.000 1.124 32 R HN 0.887 nan 8.270 nan 0.000 0.450 33 L N 4.148 125.385 121.223 0.022 0.000 2.334 33 L HA 0.548 4.887 4.340 -0.002 0.000 0.276 33 L C -0.013 176.860 176.870 0.005 0.000 1.014 33 L CA -0.918 53.922 54.840 0.000 0.000 0.815 33 L CB 1.892 43.936 42.059 -0.026 0.000 1.268 33 L HN 0.562 nan 8.230 nan 0.000 0.428 34 R N 2.616 123.117 120.500 0.000 0.000 2.239 34 R HA 0.286 4.625 4.340 -0.002 0.000 0.332 34 R C -0.749 175.549 176.300 -0.004 0.000 0.988 34 R CA -0.652 55.451 56.100 0.005 0.000 0.859 34 R CB 0.571 30.875 30.300 0.007 0.000 1.148 34 R HN 0.572 nan 8.270 nan 0.000 0.482 35 N N 2.120 120.820 118.700 -0.001 0.000 2.513 35 N HA -0.018 4.720 4.740 -0.002 0.000 0.268 35 N C 0.689 176.195 175.510 -0.008 0.000 1.180 35 N CA 0.372 53.416 53.050 -0.010 0.000 0.948 35 N CB 1.777 40.261 38.487 -0.004 0.000 1.083 35 N HN 0.724 nan 8.380 nan 0.000 0.455 36 T N -1.812 112.732 114.554 -0.017 0.000 2.990 36 T HA 0.505 4.854 4.350 -0.002 0.000 0.249 36 T C 0.372 175.055 174.700 -0.029 0.000 1.039 36 T CA -0.090 62.000 62.100 -0.017 0.000 1.036 36 T CB 0.406 69.265 68.868 -0.016 0.000 0.994 36 T HN 0.561 nan 8.240 nan 0.000 0.489 37 A N 0.443 123.240 122.820 -0.038 0.000 2.582 37 A HA 0.693 5.011 4.320 -0.002 0.000 0.297 37 A C -1.817 175.727 177.584 -0.066 0.000 1.059 37 A CA -0.916 51.087 52.037 -0.057 0.000 0.705 37 A CB 0.900 19.868 19.000 -0.052 0.000 1.279 37 A HN 0.359 nan 8.150 nan 0.000 0.404 38 I N 1.548 122.060 120.570 -0.097 0.000 2.466 38 I HA 0.550 4.718 4.170 -0.002 0.000 0.289 38 I C 0.761 176.802 176.117 -0.127 0.000 1.026 38 I CA -0.561 60.674 61.300 -0.108 0.000 1.078 38 I CB 2.389 40.297 38.000 -0.153 0.000 1.249 38 I HN 0.817 nan 8.210 nan 0.000 0.429 39 G N 5.263 114.002 108.800 -0.102 0.000 2.372 39 G HA2 0.509 4.467 3.960 -0.002 0.000 0.283 39 G HA3 0.509 4.467 3.960 -0.002 0.000 0.283 39 G C -0.558 174.282 174.900 -0.100 0.000 1.177 39 G CA -0.292 44.746 45.100 -0.105 0.000 0.842 39 G HN 0.341 nan 8.290 nan 0.000 0.503 40 V N 4.010 123.881 119.914 -0.071 0.000 2.383 40 V HA 0.303 4.422 4.120 -0.002 0.000 0.275 40 V C -0.175 175.881 176.094 -0.062 0.000 1.036 40 V CA -0.872 61.422 62.300 -0.010 0.000 0.889 40 V CB 0.995 32.816 31.823 -0.002 0.000 0.985 40 V HN 0.688 nan 8.190 nan 0.000 0.459 41 N N 2.574 121.217 118.700 -0.095 0.000 2.272 41 N HA 0.480 5.219 4.740 -0.002 0.000 0.305 41 N C 1.005 176.420 175.510 -0.159 0.000 1.103 41 N CA -0.080 52.908 53.050 -0.103 0.000 0.791 41 N CB 1.939 40.368 38.487 -0.097 0.000 1.356 41 N HN 0.433 nan 8.380 nan 0.000 0.486 42 F N 0.398 120.244 119.950 -0.173 0.000 2.154 42 F HA -0.149 4.377 4.527 -0.002 0.000 0.301 42 F C 2.248 177.711 175.800 -0.562 0.000 1.087 42 F CA 1.387 59.187 58.000 -0.333 0.000 1.274 42 F CB -0.899 37.958 39.000 -0.240 0.000 1.009 42 F HN 0.403 nan 8.300 nan 0.000 0.485 43 L N 0.616 121.646 121.223 -0.322 0.000 2.081 43 L HA -0.229 4.109 4.340 -0.002 0.000 0.212 43 L C 2.169 178.738 176.870 -0.501 0.000 1.080 43 L CA 2.124 56.740 54.840 -0.373 0.000 0.754 43 L CB -1.117 40.950 42.059 0.014 0.000 0.893 43 L HN 0.396 nan 8.230 nan 0.000 0.433 44 D N -1.328 118.937 120.400 -0.225 0.000 2.190 44 D HA -0.190 4.449 4.640 -0.002 0.000 0.200 44 D C 2.191 178.458 176.300 -0.055 0.000 0.992 44 D CA 1.775 55.731 54.000 -0.074 0.000 0.854 44 D CB -0.420 40.416 40.800 0.061 0.000 0.936 44 D HN 0.497 nan 8.370 nan 0.000 0.462 45 T N -2.425 111.957 114.554 -0.286 0.000 2.985 45 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 45 T C 2.064 176.724 174.700 -0.067 0.000 1.076 45 T CA 0.560 62.562 62.100 -0.164 0.000 1.135 45 T CB -0.681 67.996 68.868 -0.319 0.000 0.890 45 T HN 0.316 nan 8.240 nan 0.000 0.480 46 Y N 0.634 120.879 120.300 -0.092 0.000 2.220 46 Y HA -0.042 4.507 4.550 -0.002 0.000 0.291 46 Y C 3.116 179.033 175.900 0.028 0.000 1.129 46 Y CA 0.736 58.798 58.100 -0.063 0.000 1.161 46 Y CB -0.327 38.065 38.460 -0.114 0.000 0.997 46 Y HN 0.275 nan 8.280 nan 0.000 0.522 47 H N 0.140 119.307 119.070 0.162 0.000 2.321 47 H HA -0.121 4.434 4.556 -0.002 0.000 0.300 47 H C 2.219 177.566 175.328 0.031 0.000 1.087 47 H CA 1.263 57.364 56.048 0.089 0.000 1.319 47 H CB -0.468 29.338 29.762 0.073 0.000 1.379 47 H HN 0.227 nan 8.280 nan 0.000 0.501 48 R N 1.158 121.735 120.500 0.128 0.000 2.105 48 R HA -0.021 4.318 4.340 -0.002 0.000 0.239 48 R C 0.934 177.213 176.300 -0.037 0.000 1.135 48 R CA 0.817 56.897 56.100 -0.033 0.000 0.967 48 R CB -0.017 30.227 30.300 -0.094 0.000 0.861 48 R HN 0.254 nan 8.270 nan 0.000 0.442 61 P HA 0.390 nan 4.420 nan 0.000 0.265 61 P C -0.622 176.629 177.300 -0.082 0.000 1.193 61 P CA -0.087 62.960 63.100 -0.089 0.000 0.765 61 P CB 0.860 32.486 31.700 -0.124 0.000 0.823 62 I N -1.203 119.305 120.570 -0.103 0.000 2.647 62 I HA 0.529 4.698 4.170 -0.002 0.000 0.295 62 I C -0.915 175.186 176.117 -0.026 0.000 1.078 62 I CA -1.443 59.826 61.300 -0.053 0.000 1.048 62 I CB 2.403 40.379 38.000 -0.040 0.000 1.239 62 I HN -0.050 nan 8.210 nan 0.000 0.421 63 V N 5.936 125.854 119.914 0.007 0.000 2.347 63 V HA 0.367 4.485 4.120 -0.002 0.000 0.280 63 V C 0.656 176.755 176.094 0.008 0.000 1.021 63 V CA -0.516 61.813 62.300 0.049 0.000 0.847 63 V CB 1.224 33.091 31.823 0.072 0.000 0.990 63 V HN 0.682 nan 8.190 nan 0.000 0.444 64 V N 2.836 122.707 119.914 -0.072 0.000 3.653 64 V HA 1.036 5.155 4.120 -0.002 0.000 0.282 64 V C 0.602 176.490 176.094 -0.344 0.000 0.993 64 V CA 0.144 62.337 62.300 -0.178 0.000 0.986 64 V CB 0.625 32.328 31.823 -0.200 0.000 1.249 64 V HN 1.740 nan 8.190 nan 0.000 0.423 65 G N -0.015 108.641 108.800 -0.241 0.000 2.705 65 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.686 65 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.686 65 G C -0.795 174.185 174.900 0.133 0.000 1.285 65 G CA 0.226 45.251 45.100 -0.125 0.000 0.800 65 G HN 2.302 nan 8.290 nan 0.000 0.611 66 F N -1.519 118.518 119.950 0.145 0.000 2.925 66 F HA 0.566 5.092 4.527 -0.002 0.000 0.355 66 F C 0.295 176.150 175.800 0.091 0.000 1.073 66 F CA -0.082 57.995 58.000 0.129 0.000 1.127 66 F CB 0.575 39.671 39.000 0.159 0.000 1.123 66 F HN 0.680 nan 8.300 nan 0.000 0.551 67 E N 2.042 122.102 120.200 -0.234 0.000 2.151 67 E HA 0.726 5.075 4.350 -0.002 0.000 0.275 67 E C -0.960 175.604 176.600 -0.061 0.000 0.936 67 E CA -0.697 55.646 56.400 -0.095 0.000 0.777 67 E CB 1.608 31.190 29.700 -0.197 0.000 1.108 67 E HN 0.410 nan 8.360 nan 0.000 0.401 68 A N 2.666 125.467 122.820 -0.033 0.000 2.597 68 A HA 0.704 5.023 4.320 -0.002 0.000 0.292 68 A C -1.573 175.994 177.584 -0.027 0.000 1.057 68 A CA -0.258 51.755 52.037 -0.040 0.000 0.674 68 A CB 1.189 20.159 19.000 -0.051 0.000 1.278 68 A HN 0.648 nan 8.150 nan 0.000 0.416 69 A N -0.094 122.713 122.820 -0.023 0.000 2.312 69 A HA 1.019 5.337 4.320 -0.002 0.000 0.328 69 A C 0.212 177.780 177.584 -0.027 0.000 1.158 69 A CA 0.253 52.283 52.037 -0.012 0.000 0.821 69 A CB 0.936 19.932 19.000 -0.008 0.000 1.170 69 A HN 2.703 nan 8.150 nan 0.000 0.490 70 A N 0.381 123.186 122.820 -0.025 0.000 2.515 70 A HA 0.745 5.063 4.320 -0.002 0.000 0.299 70 A C -1.518 176.056 177.584 -0.016 0.000 1.179 70 A CA -0.385 51.635 52.037 -0.028 0.000 0.656 70 A CB 0.733 19.700 19.000 -0.055 0.000 1.306 70 A HN 1.483 nan 8.150 nan 0.000 0.459 71 V N 0.183 120.090 119.914 -0.012 0.000 2.760 71 V HA 0.435 4.553 4.120 -0.002 0.000 0.309 71 V C -0.485 175.611 176.094 0.004 0.000 1.077 71 V CA -0.670 61.631 62.300 0.003 0.000 0.910 71 V CB 1.783 33.609 31.823 0.006 0.000 1.008 71 V HN 0.752 nan 8.190 nan 0.000 0.424 72 V N 4.405 124.330 119.914 0.018 0.000 2.421 72 V HA 0.154 4.272 4.120 -0.002 0.000 0.271 72 V C 1.135 177.247 176.094 0.030 0.000 1.031 72 V CA 0.189 62.502 62.300 0.022 0.000 1.032 72 V CB 0.728 32.585 31.823 0.057 0.000 1.009 72 V HN 0.939 nan 8.190 nan 0.000 0.477 73 E N 3.269 123.482 120.200 0.022 0.000 2.340 73 E HA 0.136 4.484 4.350 -0.002 0.000 0.194 73 E C 0.608 177.224 176.600 0.028 0.000 0.996 73 E CA 0.347 56.760 56.400 0.023 0.000 0.869 73 E CB 0.805 30.515 29.700 0.017 0.000 0.835 73 E HN 0.834 nan 8.360 nan 0.000 0.493 74 E N -0.271 119.948 120.200 0.032 0.000 2.378 74 E HA 0.264 4.613 4.350 -0.002 0.000 0.283 74 E C -1.542 175.083 176.600 0.042 0.000 0.979 74 E CA -0.519 55.902 56.400 0.035 0.000 0.795 74 E CB 2.116 31.832 29.700 0.027 0.000 1.221 74 E HN -0.091 nan 8.360 nan 0.000 0.428 75 V N 0.807 120.752 119.914 0.050 0.000 2.604 75 V HA 0.937 5.056 4.120 -0.002 0.000 0.305 75 V C 0.313 176.437 176.094 0.050 0.000 1.043 75 V CA 0.020 62.358 62.300 0.063 0.000 0.888 75 V CB 1.330 33.208 31.823 0.092 0.000 0.995 75 V HN 0.669 nan 8.190 nan 0.000 0.429 76 G N 3.479 112.307 108.800 0.047 0.000 2.588 76 G HA2 0.580 4.538 3.960 -0.002 0.000 0.281 76 G HA3 0.580 4.538 3.960 -0.002 0.000 0.281 76 G C -2.758 172.166 174.900 0.039 0.000 1.236 76 G CA -1.705 43.417 45.100 0.037 0.000 0.969 76 G HN 0.726 nan 8.290 nan 0.000 0.504 77 P HA 0.151 nan 4.420 nan 0.000 0.264 77 P C 0.919 178.238 177.300 0.032 0.000 1.183 77 P CA 1.753 64.869 63.100 0.028 0.000 0.763 77 P CB 0.796 32.508 31.700 0.021 0.000 0.807 78 G N 1.457 110.275 108.800 0.031 0.000 2.189 78 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.267 78 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.267 78 G C 0.117 175.045 174.900 0.045 0.000 0.975 78 G CA -0.072 45.047 45.100 0.032 0.000 0.644 78 G HN 0.525 nan 8.290 nan 0.000 0.537 79 V N 1.890 121.840 119.914 0.061 0.000 2.389 79 V HA 0.525 4.643 4.120 -0.002 0.000 0.264 79 V C 1.380 177.524 176.094 0.083 0.000 1.049 79 V CA 0.923 63.279 62.300 0.095 0.000 0.932 79 V CB 1.073 32.974 31.823 0.130 0.000 1.011 79 V HN 0.657 nan 8.190 nan 0.000 0.475 80 T N -1.448 113.141 114.554 0.060 0.000 2.975 80 T HA 0.074 4.423 4.350 -0.002 0.000 0.257 80 T C 0.840 175.517 174.700 -0.038 0.000 1.003 80 T CA -0.108 62.005 62.100 0.020 0.000 0.932 80 T CB 0.174 69.044 68.868 0.003 0.000 1.087 80 T HN 0.486 nan 8.240 nan 0.000 0.512 81 D N 0.589 120.944 120.400 -0.076 0.000 2.363 81 D HA 0.199 4.838 4.640 -0.002 0.000 0.220 81 D C -0.469 175.430 176.300 -0.670 0.000 0.994 81 D CA 0.528 54.319 54.000 -0.347 0.000 0.890 81 D CB 0.134 40.641 40.800 -0.489 0.000 0.906 81 D HN 0.397 nan 8.370 nan 0.000 0.530 82 F N 0.007 119.974 119.950 0.029 0.000 2.563 82 F HA 0.297 4.822 4.527 -0.002 0.000 0.316 82 F C 0.585 176.401 175.800 0.027 0.000 1.076 82 F CA -1.016 57.004 58.000 0.033 0.000 0.921 82 F CB 1.948 40.975 39.000 0.044 0.000 1.209 82 F HN -0.383 nan 8.300 nan 0.000 0.462 83 T N -1.154 113.518 114.554 0.196 0.000 2.908 83 T HA 0.705 5.053 4.350 -0.002 0.000 0.290 83 T C -0.755 174.014 174.700 0.115 0.000 1.034 83 T CA -0.909 61.261 62.100 0.116 0.000 1.010 83 T CB 1.493 70.398 68.868 0.062 0.000 1.068 83 T HN 0.333 nan 8.240 nan 0.000 0.481 84 V N 2.192 122.153 119.914 0.079 0.000 2.655 84 V HA 0.459 4.577 4.120 -0.002 0.000 0.300 84 V C 1.741 177.866 176.094 0.052 0.000 1.044 84 V CA 1.514 63.851 62.300 0.062 0.000 1.095 84 V CB 0.176 32.026 31.823 0.045 0.000 0.952 84 V HN 1.508 nan 8.190 nan 0.000 0.485 85 G N 3.427 112.255 108.800 0.046 0.000 2.194 85 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.236 85 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.236 85 G C 0.226 175.152 174.900 0.043 0.000 0.987 85 G CA 0.261 45.382 45.100 0.035 0.000 0.635 85 G HN 0.763 nan 8.290 nan 0.000 0.520 86 E N 0.595 120.836 120.200 0.069 0.000 2.354 86 E HA 0.474 4.823 4.350 -0.002 0.000 0.269 86 E C 0.577 177.221 176.600 0.073 0.000 1.036 86 E CA -0.770 55.681 56.400 0.085 0.000 0.876 86 E CB 0.422 30.215 29.700 0.156 0.000 1.009 86 E HN 0.367 nan 8.360 nan 0.000 0.416 87 R N 3.245 123.776 120.500 0.052 0.000 2.308 87 R HA 0.333 4.672 4.340 -0.002 0.000 0.305 87 R C -0.671 175.665 176.300 0.061 0.000 1.053 87 R CA -0.426 55.691 56.100 0.028 0.000 0.957 87 R CB 0.745 31.037 30.300 -0.012 0.000 1.022 87 R HN 0.404 nan 8.270 nan 0.000 0.461 88 V N 0.572 120.515 119.914 0.048 0.000 3.206 88 V HA 0.699 4.817 4.120 -0.002 0.000 0.305 88 V C -1.088 175.032 176.094 0.044 0.000 1.257 88 V CA -0.955 61.390 62.300 0.075 0.000 1.057 88 V CB 1.994 33.832 31.823 0.025 0.000 1.075 88 V HN 0.870 nan 8.190 nan 0.000 0.443 89 C N 0.896 120.237 119.300 0.069 0.000 2.994 89 C HA 0.942 5.401 4.460 -0.002 0.000 0.304 89 C C 0.238 175.221 174.990 -0.012 0.000 1.273 89 C CA 0.219 59.261 59.018 0.040 0.000 1.537 89 C CB 1.930 29.745 27.740 0.125 0.000 2.001 89 C HN 1.289 nan 8.230 nan 0.000 0.471 90 T N -1.752 112.758 114.554 -0.075 0.000 2.912 90 T HA 0.629 4.978 4.350 -0.002 0.000 0.288 90 T C -0.007 174.738 174.700 0.075 0.000 1.030 90 T CA -0.477 61.556 62.100 -0.111 0.000 1.020 90 T CB 1.194 69.787 68.868 -0.458 0.000 1.056 90 T HN 1.254 nan 8.240 nan 0.000 0.480 91 C N 1.305 120.726 119.300 0.202 0.000 3.725 91 C HA 0.640 5.099 4.460 -0.002 0.000 0.294 91 C C -0.607 174.641 174.990 0.429 0.000 2.443 91 C CA -0.775 58.457 59.018 0.357 0.000 1.613 91 C CB -1.770 26.132 27.740 0.271 0.000 3.378 91 C HN 0.809 nan 8.230 nan 0.000 0.406 92 L N 0.307 121.768 121.223 0.396 0.000 2.376 92 L HA 0.684 5.022 4.340 -0.002 0.000 0.258 92 L C -2.583 174.532 176.870 0.408 0.000 1.013 92 L CA -2.022 53.025 54.840 0.345 0.000 0.822 92 L CB 2.042 44.343 42.059 0.403 0.000 1.388 92 L HN -0.262 nan 8.230 nan 0.000 0.413 93 P HA 0.102 nan 4.420 nan 0.000 0.271 93 P C -2.521 174.981 177.300 0.336 0.000 1.233 93 P CA -0.757 62.483 63.100 0.233 0.000 0.789 93 P CB -0.354 31.350 31.700 0.008 0.000 0.951 94 P HA 0.029 nan 4.420 nan 0.000 0.269 94 P C -0.368 177.088 177.300 0.261 0.000 1.215 94 P CA 0.106 63.308 63.100 0.170 0.000 0.780 94 P CB 0.343 32.094 31.700 0.085 0.000 0.898 95 L N 0.847 122.164 121.223 0.157 0.000 2.476 95 L HA 0.323 4.661 4.340 -0.002 0.000 0.264 95 L C 1.836 178.798 176.870 0.152 0.000 1.224 95 L CA 1.359 56.300 54.840 0.169 0.000 0.821 95 L CB -0.754 41.340 42.059 0.059 0.000 1.101 95 L HN 0.931 nan 8.230 nan 0.000 0.488 96 G N 0.058 108.938 108.800 0.133 0.000 2.174 96 G HA2 -0.076 3.882 3.960 -0.002 0.000 0.140 96 G HA3 -0.076 3.882 3.960 -0.002 0.000 0.140 96 G C 0.703 175.684 174.900 0.135 0.000 1.031 96 G CA 0.297 45.468 45.100 0.118 0.000 0.728 96 G HN 0.847 nan 8.290 nan 0.000 0.496 97 A N -0.366 122.545 122.820 0.152 0.000 2.119 97 A HA 0.357 4.676 4.320 -0.002 0.000 0.216 97 A C 1.064 178.800 177.584 0.254 0.000 1.152 97 A CA 0.819 52.948 52.037 0.153 0.000 0.708 97 A CB -0.294 18.774 19.000 0.114 0.000 0.805 97 A HN 0.542 nan 8.150 nan 0.000 0.460 98 Y N 1.889 122.205 120.300 0.027 0.000 2.971 98 Y HA 0.300 4.849 4.550 -0.002 0.000 0.384 98 Y C 0.787 176.720 175.900 0.055 0.000 1.166 98 Y CA -0.489 57.616 58.100 0.009 0.000 1.973 98 Y CB -0.851 37.605 38.460 -0.006 0.000 2.082 98 Y HN 0.339 nan 8.280 nan 0.000 0.420 99 S N -2.266 113.544 115.700 0.184 0.000 2.579 99 S HA 0.354 4.823 4.470 -0.002 0.000 0.272 99 S C 0.365 175.027 174.600 0.104 0.000 1.141 99 S CA -1.030 57.252 58.200 0.136 0.000 0.843 99 S CB 1.919 65.177 63.200 0.096 0.000 1.122 99 S HN 0.346 nan 8.310 nan 0.000 0.468 100 Q N 0.357 120.210 119.800 0.088 0.000 2.187 100 Q HA 0.179 4.518 4.340 -0.002 0.000 0.199 100 Q C -0.050 175.973 176.000 0.039 0.000 0.957 100 Q CA 0.981 56.828 55.803 0.072 0.000 0.857 100 Q CB 0.113 28.892 28.738 0.070 0.000 0.929 100 Q HN 0.722 nan 8.270 nan 0.000 0.453 101 E N -0.299 119.919 120.200 0.030 0.000 2.413 101 E HA 0.474 4.823 4.350 -0.002 0.000 0.277 101 E C -1.069 175.550 176.600 0.033 0.000 0.958 101 E CA -0.647 55.767 56.400 0.024 0.000 0.779 101 E CB 2.391 32.100 29.700 0.014 0.000 1.278 101 E HN 0.079 nan 8.360 nan 0.000 0.456 102 R N 0.740 121.263 120.500 0.040 0.000 2.741 102 R HA 0.453 4.792 4.340 -0.002 0.000 0.276 102 R C -1.617 174.727 176.300 0.074 0.000 1.028 102 R CA -0.866 55.270 56.100 0.060 0.000 0.865 102 R CB 0.587 30.936 30.300 0.082 0.000 1.268 102 R HN 0.346 nan 8.270 nan 0.000 0.475 103 L N 1.192 122.468 121.223 0.088 0.000 2.343 103 L HA 0.607 4.945 4.340 -0.002 0.000 0.275 103 L C -0.980 175.998 176.870 0.179 0.000 1.056 103 L CA -0.934 53.963 54.840 0.096 0.000 0.804 103 L CB 1.096 43.189 42.059 0.056 0.000 1.203 103 L HN 0.590 nan 8.230 nan 0.000 0.440 104 Y N 2.762 123.059 120.300 -0.006 0.000 2.552 104 Y HA 0.414 4.963 4.550 -0.002 0.000 0.337 104 Y C -2.652 173.235 175.900 -0.021 0.000 1.094 104 Y CA -2.257 55.840 58.100 -0.005 0.000 1.028 104 Y CB 2.459 40.907 38.460 -0.019 0.000 1.321 104 Y HN 0.312 nan 8.280 nan 0.000 0.456 105 P HA 0.244 nan 4.420 nan 0.000 0.276 105 P C -0.319 176.859 177.300 -0.202 0.000 1.235 105 P CA 0.427 63.323 63.100 -0.340 0.000 0.772 105 P CB 1.301 32.786 31.700 -0.360 0.000 0.871 106 A N 4.346 127.124 122.820 -0.071 0.000 1.933 106 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 106 A C 1.858 179.504 177.584 0.103 0.000 1.175 106 A CA 1.704 53.722 52.037 -0.032 0.000 0.628 106 A CB -1.101 17.987 19.000 0.148 0.000 0.814 106 A HN 0.689 nan 8.150 nan 0.000 0.444 107 E N -0.954 119.283 120.200 0.061 0.000 2.267 107 E HA -0.196 4.153 4.350 -0.002 0.000 0.197 107 E C 0.950 177.578 176.600 0.046 0.000 0.998 107 E CA 1.231 57.672 56.400 0.067 0.000 0.830 107 E CB -0.069 29.626 29.700 -0.007 0.000 0.751 107 E HN 0.253 nan 8.360 nan 0.000 0.491 108 K N 0.362 120.781 120.400 0.032 0.000 2.358 108 K HA 0.310 4.629 4.320 -0.002 0.000 0.200 108 K C 0.315 177.046 176.600 0.218 0.000 1.030 108 K CA -0.153 56.176 56.287 0.071 0.000 1.097 108 K CB 0.421 32.934 32.500 0.023 0.000 0.862 108 K HN 0.182 nan 8.250 nan 0.000 0.534 109 L N 1.157 122.500 121.223 0.201 0.000 2.436 109 L HA 0.278 4.617 4.340 -0.002 0.000 0.265 109 L C 0.281 177.291 176.870 0.233 0.000 1.168 109 L CA -0.371 54.543 54.840 0.123 0.000 0.815 109 L CB 0.561 42.416 42.059 -0.341 0.000 1.109 109 L HN -0.101 nan 8.230 nan 0.000 0.462 110 I N 2.491 123.179 120.570 0.197 0.000 2.377 110 I HA 0.219 4.388 4.170 -0.002 0.000 0.293 110 I C -0.128 176.184 176.117 0.325 0.000 0.987 110 I CA -0.594 60.858 61.300 0.253 0.000 1.185 110 I CB 1.387 39.514 38.000 0.211 0.000 1.341 110 I HN 0.477 nan 8.210 nan 0.000 0.455 111 K N 4.969 125.586 120.400 0.360 0.000 2.249 111 K HA 0.486 4.805 4.320 -0.002 0.000 0.280 111 K C -0.991 175.780 176.600 0.284 0.000 1.033 111 K CA -0.480 55.999 56.287 0.320 0.000 0.946 111 K CB 1.533 34.161 32.500 0.213 0.000 1.005 111 K HN 0.289 nan 8.250 nan 0.000 0.469 112 V N 5.616 125.613 119.914 0.138 0.000 2.384 112 V HA 0.249 4.368 4.120 -0.002 0.000 0.287 112 V C -1.881 174.146 176.094 -0.112 0.000 1.020 112 V CA -1.970 60.273 62.300 -0.096 0.000 0.850 112 V CB 1.065 32.786 31.823 -0.171 0.000 0.987 112 V HN 0.777 nan 8.190 nan 0.000 0.436 113 P HA 0.215 nan 4.420 nan 0.000 0.271 113 P C 0.257 177.488 177.300 -0.115 0.000 1.216 113 P CA -0.293 62.756 63.100 -0.086 0.000 0.776 113 P CB 1.330 33.003 31.700 -0.045 0.000 0.881 114 K N 1.057 121.418 120.400 -0.065 0.000 2.283 114 K HA -0.116 4.202 4.320 -0.002 0.000 0.202 114 K C 1.027 177.586 176.600 -0.067 0.000 1.048 114 K CA 1.535 57.786 56.287 -0.061 0.000 0.948 114 K CB -0.155 32.324 32.500 -0.035 0.000 0.742 114 K HN 0.582 nan 8.250 nan 0.000 0.458 115 D N 0.518 120.880 120.400 -0.063 0.000 2.319 115 D HA -0.045 4.593 4.640 -0.002 0.000 0.230 115 D C 0.056 176.310 176.300 -0.078 0.000 1.094 115 D CA -0.197 53.769 54.000 -0.057 0.000 0.856 115 D CB -0.214 40.565 40.800 -0.035 0.000 0.915 115 D HN -0.043 nan 8.370 nan 0.000 0.517 116 L N 1.310 122.456 121.223 -0.129 0.000 2.281 116 L HA 0.299 4.637 4.340 -0.002 0.000 0.285 116 L C -0.523 176.272 176.870 -0.125 0.000 1.074 116 L CA -0.188 54.554 54.840 -0.163 0.000 0.817 116 L CB 1.189 43.045 42.059 -0.339 0.000 1.168 116 L HN -0.212 nan 8.230 nan 0.000 0.434 117 D N 5.263 125.610 120.400 -0.090 0.000 2.557 117 D HA 0.319 4.958 4.640 -0.002 0.000 0.236 117 D C -1.459 174.796 176.300 -0.075 0.000 1.154 117 D CA -0.100 53.856 54.000 -0.073 0.000 0.985 117 D CB -0.085 40.679 40.800 -0.058 0.000 1.010 117 D HN 0.418 nan 8.370 nan 0.000 0.516 118 L N 2.975 124.151 121.223 -0.079 0.000 2.464 118 L HA 0.362 4.700 4.340 -0.002 0.000 0.266 118 L C -0.873 175.973 176.870 -0.040 0.000 0.965 118 L CA -0.749 54.053 54.840 -0.062 0.000 0.833 118 L CB 1.865 43.895 42.059 -0.048 0.000 1.296 118 L HN 0.114 nan 8.230 nan 0.000 0.405 119 D N 1.692 122.083 120.400 -0.014 0.000 2.377 119 D HA 0.097 4.736 4.640 -0.002 0.000 0.245 119 D C 0.383 176.709 176.300 0.042 0.000 1.196 119 D CA -0.069 53.941 54.000 0.017 0.000 0.962 119 D CB 0.725 41.543 40.800 0.031 0.000 1.127 119 D HN 0.535 nan 8.370 nan 0.000 0.471 120 D N 0.213 120.624 120.400 0.019 0.000 2.123 120 D HA -0.137 4.502 4.640 -0.002 0.000 0.196 120 D C 2.074 178.377 176.300 0.005 0.000 0.992 120 D CA 0.954 54.957 54.000 0.004 0.000 0.833 120 D CB -0.317 40.476 40.800 -0.011 0.000 0.954 120 D HN 0.249 nan 8.370 nan 0.000 0.455 121 V N 0.676 120.597 119.914 0.010 0.000 2.343 121 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 121 V C 2.066 178.089 176.094 -0.118 0.000 1.051 121 V CA 1.752 64.017 62.300 -0.059 0.000 1.036 121 V CB -0.533 31.240 31.823 -0.084 0.000 0.654 121 V HN 0.218 nan 8.190 nan 0.000 0.451 122 H N -1.207 117.833 119.070 -0.050 0.000 2.428 122 H HA -0.049 4.505 4.556 -0.003 0.000 0.296 122 H C 1.840 177.141 175.328 -0.044 0.000 1.062 122 H CA 1.422 57.432 56.048 -0.064 0.000 1.350 122 H CB -0.112 29.610 29.762 -0.067 0.000 1.403 122 H HN 0.283 nan 8.280 nan 0.000 0.533 123 L N 0.641 121.911 121.223 0.078 0.000 1.994 123 L HA -0.109 4.229 4.340 -0.002 0.000 0.208 123 L C 2.352 179.252 176.870 0.050 0.000 1.071 123 L CA 1.928 56.806 54.840 0.064 0.000 0.745 123 L CB -1.105 40.970 42.059 0.027 0.000 0.892 123 L HN 0.237 nan 8.230 nan 0.000 0.431 124 A N -0.404 122.421 122.820 0.009 0.000 1.892 124 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 124 A C 2.341 179.915 177.584 -0.018 0.000 1.188 124 A CA 1.851 53.882 52.037 -0.009 0.000 0.631 124 A CB -1.739 17.236 19.000 -0.042 0.000 0.822 124 A HN 0.567 nan 8.150 nan 0.000 0.447 125 G N -0.801 107.968 108.800 -0.052 0.000 2.448 125 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.219 125 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.219 125 G C 1.402 176.285 174.900 -0.030 0.000 1.127 125 G CA 1.183 46.243 45.100 -0.067 0.000 0.766 125 G HN 0.546 nan 8.290 nan 0.000 0.552 126 L N -0.070 121.154 121.223 0.000 0.000 2.341 126 L HA 0.251 4.590 4.340 -0.002 0.000 0.214 126 L C 2.479 179.385 176.870 0.060 0.000 1.115 126 L CA 0.890 55.745 54.840 0.026 0.000 0.820 126 L CB -0.201 41.889 42.059 0.051 0.000 0.944 126 L HN 0.017 nan 8.230 nan 0.000 0.452 127 M N -0.888 118.760 119.600 0.080 0.000 2.059 127 M HA -0.154 4.325 4.480 -0.002 0.000 0.259 127 M C 2.265 178.636 176.300 0.118 0.000 1.072 127 M CA 1.670 57.031 55.300 0.102 0.000 1.117 127 M CB -1.563 31.110 32.600 0.120 0.000 1.320 127 M HN 0.366 nan 8.290 nan 0.000 0.408 128 L N 0.743 122.054 121.223 0.146 0.000 1.989 128 L HA -0.194 4.145 4.340 -0.002 0.000 0.211 128 L C 2.329 179.294 176.870 0.158 0.000 1.071 128 L CA 2.036 56.996 54.840 0.201 0.000 0.749 128 L CB -0.687 41.535 42.059 0.272 0.000 0.890 128 L HN 0.238 nan 8.230 nan 0.000 0.431 129 K N -0.797 119.677 120.400 0.123 0.000 2.057 129 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 129 K C 2.019 178.675 176.600 0.093 0.000 1.050 129 K CA 1.171 57.520 56.287 0.103 0.000 0.935 129 K CB -0.748 31.804 32.500 0.087 0.000 0.715 129 K HN 0.560 nan 8.250 nan 0.000 0.439 130 G N 1.327 110.183 108.800 0.094 0.000 2.446 130 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.217 130 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.217 130 G C 1.469 176.455 174.900 0.145 0.000 1.168 130 G CA 0.723 45.893 45.100 0.116 0.000 0.771 130 G HN 0.066 nan 8.290 nan 0.000 0.551 131 M N 0.718 120.373 119.600 0.092 0.000 2.254 131 M HA 0.001 4.480 4.480 -0.002 0.000 0.265 131 M C 2.664 179.025 176.300 0.102 0.000 1.066 131 M CA 1.164 56.521 55.300 0.094 0.000 1.123 131 M CB -1.409 31.255 32.600 0.107 0.000 1.388 131 M HN 0.148 nan 8.290 nan 0.000 0.425 132 T N 1.324 115.915 114.554 0.061 0.000 2.737 132 T HA -0.041 4.308 4.350 -0.002 0.000 0.265 132 T C 1.924 176.282 174.700 -0.571 0.000 1.038 132 T CA 1.651 63.662 62.100 -0.149 0.000 1.144 132 T CB -0.265 68.584 68.868 -0.032 0.000 0.866 132 T HN 0.474 nan 8.240 nan 0.000 0.434 133 A N 1.316 123.967 122.820 -0.282 0.000 1.972 133 A HA -0.133 4.185 4.320 -0.002 0.000 0.219 133 A C 2.332 179.640 177.584 -0.459 0.000 1.169 133 A CA 1.367 53.204 52.037 -0.332 0.000 0.635 133 A CB -0.599 18.427 19.000 0.044 0.000 0.810 133 A HN 0.357 nan 8.150 nan 0.000 0.446 134 Q N -0.480 119.159 119.800 -0.270 0.000 2.050 134 Q HA -0.219 4.120 4.340 -0.002 0.000 0.202 134 Q C 2.046 177.904 176.000 -0.237 0.000 0.980 134 Q CA 2.427 58.006 55.803 -0.373 0.000 0.840 134 Q CB -0.465 28.228 28.738 -0.076 0.000 0.898 134 Q HN 0.886 nan 8.270 nan 0.000 0.424 135 Y N -0.775 119.390 120.300 -0.226 0.000 2.263 135 Y HA 0.005 4.554 4.550 -0.002 0.000 0.292 135 Y C 2.056 177.754 175.900 -0.337 0.000 1.130 135 Y CA 0.671 58.611 58.100 -0.267 0.000 1.179 135 Y CB -0.926 37.283 38.460 -0.419 0.000 0.998 135 Y HN -0.016 nan 8.280 nan 0.000 0.532 136 L N 0.180 120.806 121.223 -0.996 0.000 2.083 136 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 136 L C 2.169 178.842 176.870 -0.327 0.000 1.083 136 L CA 1.357 55.798 54.840 -0.665 0.000 0.752 136 L CB -0.401 41.074 42.059 -0.974 0.000 0.899 136 L HN 0.333 nan 8.230 nan 0.000 0.433 137 L N -2.010 118.927 121.223 -0.477 0.000 2.529 137 L HA -0.022 4.316 4.340 -0.002 0.000 0.223 137 L C 1.641 178.155 176.870 -0.593 0.000 1.113 137 L CA 0.235 54.771 54.840 -0.506 0.000 0.861 137 L CB -0.169 41.406 42.059 -0.807 0.000 1.012 137 L HN 0.300 nan 8.230 nan 0.000 0.461 138 H N -2.487 116.411 119.070 -0.285 0.000 3.017 138 H HA 0.171 4.726 4.556 -0.002 0.000 0.255 138 H C 1.615 176.893 175.328 -0.085 0.000 0.990 138 H CA 0.090 56.026 56.048 -0.187 0.000 1.205 138 H CB 0.652 30.301 29.762 -0.188 0.000 1.460 138 H HN 0.049 nan 8.280 nan 0.000 0.478 139 Q N -0.700 119.152 119.800 0.087 0.000 2.631 139 Q HA 0.164 4.502 4.340 -0.002 0.000 0.220 139 Q C 1.877 177.986 176.000 0.182 0.000 0.819 139 Q CA 1.125 57.026 55.803 0.164 0.000 0.914 139 Q CB -0.066 28.872 28.738 0.333 0.000 1.248 139 Q HN 0.240 nan 8.270 nan 0.000 0.629 140 T N 0.899 115.577 114.554 0.207 0.000 2.720 140 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 140 T C 0.450 175.245 174.700 0.159 0.000 1.037 140 T CA 1.959 64.198 62.100 0.232 0.000 1.144 140 T CB -0.246 68.757 68.868 0.224 0.000 0.864 140 T HN 0.264 nan 8.240 nan 0.000 0.444 141 H N 0.328 119.433 119.070 0.057 0.000 2.934 141 H HA 0.452 5.006 4.556 -0.002 0.000 0.340 141 H C -0.819 174.498 175.328 -0.019 0.000 1.008 141 H CA -0.848 55.199 56.048 -0.003 0.000 1.317 141 H CB 0.995 30.739 29.762 -0.031 0.000 1.670 141 H HN -0.117 nan 8.280 nan 0.000 0.516 142 K N 5.815 125.821 120.400 -0.657 0.000 2.220 142 K HA 0.226 4.545 4.320 -0.002 0.000 0.283 142 K C -0.681 175.623 176.600 -0.495 0.000 1.098 142 K CA -0.446 55.577 56.287 -0.440 0.000 0.928 142 K CB 0.132 32.468 32.500 -0.272 0.000 1.214 142 K HN 0.435 nan 8.250 nan 0.000 0.442 143 V N 5.769 125.532 119.914 -0.251 0.000 2.599 143 V HA -0.064 4.055 4.120 -0.002 0.000 0.300 143 V C 0.299 176.334 176.094 -0.099 0.000 1.034 143 V CA 0.549 62.822 62.300 -0.044 0.000 1.115 143 V CB 0.102 31.894 31.823 -0.051 0.000 0.934 143 V HN 0.785 nan 8.190 nan 0.000 0.485 144 K N 4.816 125.204 120.400 -0.021 0.000 2.480 144 K HA 0.664 4.983 4.320 -0.002 0.000 0.258 144 K C -3.209 173.370 176.600 -0.035 0.000 0.990 144 K CA -2.408 53.852 56.287 -0.044 0.000 0.857 144 K CB 1.780 34.253 32.500 -0.045 0.000 1.384 144 K HN 0.196 nan 8.250 nan 0.000 0.446 145 P HA -0.045 nan 4.420 nan 0.000 0.261 145 P C 0.550 177.807 177.300 -0.071 0.000 1.173 145 P CA 1.738 64.802 63.100 -0.060 0.000 0.760 145 P CB 0.366 32.033 31.700 -0.055 0.000 0.783 146 G N 2.021 110.754 108.800 -0.112 0.000 2.217 146 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.246 146 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.246 146 G C 0.111 174.891 174.900 -0.201 0.000 0.990 146 G CA -0.270 44.732 45.100 -0.164 0.000 0.627 146 G HN 0.489 nan 8.290 nan 0.000 0.522 147 D N -0.109 120.226 120.400 -0.110 0.000 2.382 147 D HA 0.430 5.069 4.640 -0.002 0.000 0.240 147 D C 0.071 176.281 176.300 -0.150 0.000 1.146 147 D CA 0.344 54.305 54.000 -0.065 0.000 0.897 147 D CB 0.283 41.112 40.800 0.049 0.000 1.197 147 D HN 0.204 nan 8.370 nan 0.000 0.432 148 Y N 0.065 120.351 120.300 -0.023 0.000 2.328 148 Y HA 0.358 4.907 4.550 -0.002 0.000 0.337 148 Y C 0.209 176.089 175.900 -0.032 0.000 1.008 148 Y CA -0.564 57.523 58.100 -0.022 0.000 1.129 148 Y CB 1.353 39.792 38.460 -0.036 0.000 1.185 148 Y HN -0.054 nan 8.280 nan 0.000 0.476 149 V N 5.780 125.797 119.914 0.171 0.000 2.409 149 V HA 0.302 4.420 4.120 -0.002 0.000 0.291 149 V C -0.873 175.291 176.094 0.117 0.000 1.020 149 V CA -0.875 61.497 62.300 0.119 0.000 0.848 149 V CB 1.683 33.611 31.823 0.176 0.000 0.990 149 V HN 0.490 nan 8.190 nan 0.000 0.430 150 L N 7.161 128.408 121.223 0.039 0.000 2.275 150 L HA 0.637 4.976 4.340 -0.002 0.000 0.288 150 L C -0.570 176.292 176.870 -0.014 0.000 1.046 150 L CA 0.310 55.134 54.840 -0.026 0.000 0.805 150 L CB 0.939 42.929 42.059 -0.115 0.000 1.193 150 L HN 0.551 nan 8.230 nan 0.000 0.426 151 I N 5.507 126.069 120.570 -0.015 0.000 2.382 151 I HA 0.299 4.468 4.170 -0.002 0.000 0.285 151 I C -0.287 175.801 176.117 -0.049 0.000 1.007 151 I CA -0.688 60.651 61.300 0.064 0.000 1.142 151 I CB 0.769 38.834 38.000 0.109 0.000 1.289 151 I HN 0.531 nan 8.210 nan 0.000 0.453 152 H N 5.185 124.293 119.070 0.065 0.000 2.690 152 H HA 0.228 4.783 4.556 -0.002 0.000 0.365 152 H C 0.810 176.180 175.328 0.070 0.000 1.142 152 H CA 0.526 56.572 56.048 -0.004 0.000 1.417 152 H CB 1.296 30.994 29.762 -0.108 0.000 1.446 152 H HN 0.828 nan 8.280 nan 0.000 0.599 153 A N 1.574 124.555 122.820 0.268 0.000 2.519 153 A HA -0.205 4.114 4.320 -0.002 0.000 0.297 153 A C 1.677 179.353 177.584 0.153 0.000 1.472 153 A CA 0.824 52.990 52.037 0.215 0.000 0.739 153 A CB -1.926 17.176 19.000 0.170 0.000 1.096 153 A HN 0.893 nan 8.150 nan 0.000 0.414 154 A N -0.474 122.418 122.820 0.120 0.000 2.067 154 A HA 0.293 4.612 4.320 -0.002 0.000 0.219 154 A C 2.160 179.776 177.584 0.053 0.000 1.158 154 A CA 1.843 53.926 52.037 0.077 0.000 0.661 154 A CB -0.401 18.626 19.000 0.046 0.000 0.801 154 A HN 2.257 nan 8.150 nan 0.000 0.452 155 A N -0.546 122.320 122.820 0.077 0.000 2.275 155 A HA 0.494 4.813 4.320 -0.002 0.000 0.212 155 A C 1.353 179.093 177.584 0.260 0.000 1.201 155 A CA 0.610 52.712 52.037 0.110 0.000 0.843 155 A CB -0.683 18.366 19.000 0.082 0.000 0.873 155 A HN 0.615 nan 8.150 nan 0.000 0.492 156 G N -1.520 107.405 108.800 0.209 0.000 2.588 156 G HA2 0.388 4.346 3.960 -0.002 0.000 0.278 156 G HA3 0.388 4.346 3.960 -0.002 0.000 0.278 156 G C 1.122 176.162 174.900 0.234 0.000 1.307 156 G CA 0.046 45.253 45.100 0.178 0.000 1.016 156 G HN 0.368 nan 8.290 nan 0.000 0.503 157 G N -0.706 108.155 108.800 0.102 0.000 2.421 157 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.216 157 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.216 157 G C 1.757 176.738 174.900 0.135 0.000 1.171 157 G CA 1.039 46.178 45.100 0.064 0.000 0.775 157 G HN 0.364 nan 8.290 nan 0.000 0.543 158 M N 1.207 120.892 119.600 0.141 0.000 2.159 158 M HA -0.009 4.470 4.480 -0.002 0.000 0.263 158 M C 2.816 179.208 176.300 0.152 0.000 1.063 158 M CA 1.268 56.660 55.300 0.152 0.000 1.110 158 M CB -1.538 31.184 32.600 0.203 0.000 1.374 158 M HN 0.293 nan 8.290 nan 0.000 0.411 159 G N -1.314 107.589 108.800 0.171 0.000 2.442 159 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 159 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 159 G C 1.201 176.161 174.900 0.099 0.000 1.141 159 G CA 0.970 46.146 45.100 0.127 0.000 0.763 159 G HN 0.470 nan 8.290 nan 0.000 0.554 160 H N -0.316 118.790 119.070 0.060 0.000 2.489 160 H HA 0.031 4.586 4.556 -0.002 0.000 0.293 160 H C 2.227 177.589 175.328 0.056 0.000 1.066 160 H CA 0.969 57.051 56.048 0.055 0.000 1.305 160 H CB 0.214 30.008 29.762 0.053 0.000 1.386 160 H HN 0.295 nan 8.280 nan 0.000 0.551 161 I N -1.050 119.618 120.570 0.162 0.000 3.039 161 I HA -0.088 4.080 4.170 -0.002 0.000 0.270 161 I C 1.891 178.111 176.117 0.172 0.000 1.150 161 I CA 0.517 61.898 61.300 0.135 0.000 1.448 161 I CB -0.544 37.538 38.000 0.138 0.000 1.197 161 I HN 0.241 nan 8.210 nan 0.000 0.450 162 M N 0.630 120.301 119.600 0.118 0.000 2.117 162 M HA -0.111 4.368 4.480 -0.002 0.000 0.262 162 M C 2.464 178.810 176.300 0.077 0.000 1.065 162 M CA 1.396 56.728 55.300 0.052 0.000 1.114 162 M CB -0.847 31.729 32.600 -0.040 0.000 1.361 162 M HN 0.028 nan 8.290 nan 0.000 0.408 163 V N 1.371 121.324 119.914 0.065 0.000 2.270 163 V HA -0.157 3.962 4.120 -0.002 0.000 0.245 163 V C -0.448 175.694 176.094 0.081 0.000 1.043 163 V CA 1.987 64.319 62.300 0.054 0.000 1.014 163 V CB -2.157 29.666 31.823 0.000 0.000 0.645 163 V HN 0.251 nan 8.190 nan 0.000 0.447 164 P HA -0.179 nan 4.420 nan 0.000 0.221 164 P C 1.471 178.892 177.300 0.201 0.000 1.150 164 P CA 1.485 64.636 63.100 0.086 0.000 0.800 164 P CB -0.087 31.630 31.700 0.029 0.000 0.787 165 W N 1.648 122.965 121.300 0.029 0.000 2.409 165 W HA 0.108 4.766 4.660 -0.002 0.000 0.299 165 W C 2.463 179.019 176.519 0.060 0.000 1.203 165 W CA 1.375 58.754 57.345 0.057 0.000 1.298 165 W CB -1.266 28.204 29.460 0.018 0.000 1.127 165 W HN -0.055 nan 8.180 nan 0.000 0.528 166 A N 0.332 123.296 122.820 0.240 0.000 1.972 166 A HA -0.184 4.135 4.320 -0.002 0.000 0.219 166 A C 2.145 179.817 177.584 0.146 0.000 1.169 166 A CA 1.825 53.926 52.037 0.107 0.000 0.635 166 A CB -0.805 18.236 19.000 0.070 0.000 0.810 166 A HN 0.325 nan 8.150 nan 0.000 0.446 167 R N -1.318 119.288 120.500 0.177 0.000 2.075 167 R HA -0.210 4.129 4.340 -0.002 0.000 0.232 167 R C 2.172 178.572 176.300 0.166 0.000 1.126 167 R CA 1.881 58.087 56.100 0.177 0.000 0.963 167 R CB -0.479 29.890 30.300 0.116 0.000 0.858 167 R HN 0.709 nan 8.270 nan 0.000 0.435 168 H N 0.339 119.493 119.070 0.140 0.000 2.387 168 H HA -0.065 4.490 4.556 -0.002 0.000 0.299 168 H C 1.641 177.051 175.328 0.137 0.000 1.099 168 H CA 1.806 57.939 56.048 0.141 0.000 1.315 168 H CB -0.131 29.743 29.762 0.186 0.000 1.380 168 H HN 0.201 nan 8.280 nan 0.000 0.513 169 L N -0.862 120.404 121.223 0.071 0.000 2.622 169 L HA 0.091 4.430 4.340 -0.002 0.000 0.233 169 L C 1.637 178.467 176.870 -0.066 0.000 1.156 169 L CA 0.713 55.533 54.840 -0.034 0.000 0.866 169 L CB 0.035 42.063 42.059 -0.052 0.000 0.980 169 L HN 0.697 nan 8.230 nan 0.000 0.448 170 G N -0.690 108.086 108.800 -0.040 0.000 2.163 170 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.213 170 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.213 170 G C 0.296 175.176 174.900 -0.034 0.000 0.991 170 G CA -0.128 44.947 45.100 -0.041 0.000 0.653 170 G HN 0.463 nan 8.290 nan 0.000 0.518 171 A N -0.072 122.750 122.820 0.004 0.000 2.304 171 A HA 0.756 5.074 4.320 -0.002 0.000 0.271 171 A C 0.614 178.179 177.584 -0.031 0.000 1.091 171 A CA 0.747 52.776 52.037 -0.014 0.000 0.812 171 A CB 0.566 19.598 19.000 0.052 0.000 1.056 171 A HN 0.691 nan 8.150 nan 0.000 0.489 172 T N 1.615 116.068 114.554 -0.169 0.000 2.728 172 T HA 0.438 4.787 4.350 -0.002 0.000 0.296 172 T C -0.249 174.546 174.700 0.158 0.000 0.940 172 T CA -0.094 61.853 62.100 -0.256 0.000 1.013 172 T CB 0.407 69.045 68.868 -0.383 0.000 0.912 172 T HN 0.387 nan 8.240 nan 0.000 0.484 173 V N 6.054 126.238 119.914 0.450 0.000 2.370 173 V HA 0.447 4.566 4.120 -0.002 0.000 0.279 173 V C 0.087 176.375 176.094 0.322 0.000 1.029 173 V CA -0.718 61.782 62.300 0.335 0.000 0.870 173 V CB 0.968 32.943 31.823 0.253 0.000 0.984 173 V HN 0.772 nan 8.190 nan 0.000 0.451 174 I N 4.269 124.985 120.570 0.243 0.000 2.362 174 I HA 0.663 4.832 4.170 -0.002 0.000 0.289 174 I C 0.686 176.866 176.117 0.104 0.000 0.994 174 I CA -0.133 61.290 61.300 0.204 0.000 1.158 174 I CB 1.740 39.830 38.000 0.151 0.000 1.315 174 I HN 0.708 nan 8.210 nan 0.000 0.451 175 G N 3.168 112.023 108.800 0.092 0.000 2.448 175 G HA2 0.645 4.604 3.960 -0.002 0.000 0.324 175 G HA3 0.645 4.604 3.960 -0.002 0.000 0.324 175 G C -0.520 174.409 174.900 0.049 0.000 1.203 175 G CA -0.450 44.678 45.100 0.048 0.000 0.954 175 G HN 0.527 nan 8.290 nan 0.000 0.480 176 T N -1.427 113.158 114.554 0.051 0.000 2.895 176 T HA 0.767 5.115 4.350 -0.002 0.000 0.283 176 T C 0.110 174.906 174.700 0.160 0.000 1.014 176 T CA -0.328 61.862 62.100 0.151 0.000 1.037 176 T CB 1.531 70.562 68.868 0.272 0.000 1.006 176 T HN 1.457 nan 8.240 nan 0.000 0.468 177 V N -0.617 119.291 119.914 -0.009 0.000 3.182 177 V HA 0.782 4.900 4.120 -0.002 0.000 0.308 177 V C 0.609 176.273 176.094 -0.717 0.000 1.240 177 V CA -0.303 61.877 62.300 -0.200 0.000 1.063 177 V CB 1.310 33.075 31.823 -0.097 0.000 1.076 177 V HN 1.073 nan 8.190 nan 0.000 0.446 178 S N -0.775 114.594 115.700 -0.552 0.000 2.511 178 S HA 0.366 4.835 4.470 -0.002 0.000 0.214 178 S C 0.700 175.143 174.600 -0.262 0.000 0.997 178 S CA 0.545 58.394 58.200 -0.585 0.000 0.908 178 S CB -0.271 62.752 63.200 -0.294 0.000 0.803 178 S HN 1.875 nan 8.310 nan 0.000 0.504 179 T N -1.855 112.596 114.554 -0.172 0.000 2.816 179 T HA 0.513 4.862 4.350 -0.002 0.000 0.299 179 T C -0.041 174.621 174.700 -0.063 0.000 1.230 179 T CA -0.658 61.388 62.100 -0.090 0.000 1.007 179 T CB 1.459 70.295 68.868 -0.053 0.000 1.289 179 T HN -0.184 nan 8.240 nan 0.000 0.508 180 E N 0.413 120.590 120.200 -0.037 0.000 2.107 180 E HA -0.063 4.286 4.350 -0.002 0.000 0.191 180 E C 1.722 178.313 176.600 -0.016 0.000 0.982 180 E CA 1.178 57.564 56.400 -0.023 0.000 0.809 180 E CB -0.115 29.577 29.700 -0.012 0.000 0.756 180 E HN 0.830 nan 8.360 nan 0.000 0.459 181 E N 1.570 121.763 120.200 -0.012 0.000 2.204 181 E HA -0.114 4.234 4.350 -0.002 0.000 0.194 181 E C 1.636 178.236 176.600 -0.001 0.000 0.989 181 E CA 1.098 57.495 56.400 -0.003 0.000 0.824 181 E CB 0.042 29.743 29.700 0.001 0.000 0.756 181 E HN 0.087 nan 8.360 nan 0.000 0.477 182 K N -0.255 120.139 120.400 -0.010 0.000 2.148 182 K HA 0.008 4.327 4.320 -0.002 0.000 0.204 182 K C 2.085 178.679 176.600 -0.009 0.000 1.050 182 K CA 0.894 57.179 56.287 -0.003 0.000 0.942 182 K CB -0.099 32.389 32.500 -0.019 0.000 0.724 182 K HN 0.177 nan 8.250 nan 0.000 0.446 183 A N 1.639 124.447 122.820 -0.019 0.000 1.902 183 A HA -0.179 4.139 4.320 -0.002 0.000 0.217 183 A C 1.999 179.575 177.584 -0.013 0.000 1.181 183 A CA 1.345 53.374 52.037 -0.014 0.000 0.623 183 A CB -0.242 18.752 19.000 -0.010 0.000 0.818 183 A HN 0.132 nan 8.150 nan 0.000 0.443 184 E N -0.351 119.843 120.200 -0.010 0.000 2.077 184 E HA -0.127 4.221 4.350 -0.002 0.000 0.193 184 E C 2.186 178.775 176.600 -0.018 0.000 0.989 184 E CA 1.694 58.087 56.400 -0.012 0.000 0.800 184 E CB -0.658 29.039 29.700 -0.006 0.000 0.746 184 E HN 0.584 nan 8.360 nan 0.000 0.452 185 T N 1.037 115.585 114.554 -0.010 0.000 2.708 185 T HA -0.145 4.203 4.350 -0.002 0.000 0.266 185 T C 1.884 176.542 174.700 -0.071 0.000 1.037 185 T CA 1.670 63.760 62.100 -0.017 0.000 1.146 185 T CB -0.251 68.636 68.868 0.031 0.000 0.865 185 T HN 0.284 nan 8.240 nan 0.000 0.435 186 A N 1.525 124.311 122.820 -0.056 0.000 1.933 186 A HA -0.130 4.188 4.320 -0.002 0.000 0.218 186 A C 2.280 179.823 177.584 -0.068 0.000 1.175 186 A CA 1.872 53.868 52.037 -0.068 0.000 0.628 186 A CB -0.597 18.388 19.000 -0.025 0.000 0.814 186 A HN 0.439 nan 8.150 nan 0.000 0.444 187 R N -0.046 120.423 120.500 -0.052 0.000 2.070 187 R HA -0.156 4.183 4.340 -0.002 0.000 0.233 187 R C 2.062 178.315 176.300 -0.078 0.000 1.137 187 R CA 1.961 58.024 56.100 -0.062 0.000 0.945 187 R CB -0.273 29.999 30.300 -0.046 0.000 0.845 187 R HN 0.505 nan 8.270 nan 0.000 0.430 188 K N 0.315 120.675 120.400 -0.066 0.000 2.147 188 K HA -0.102 4.216 4.320 -0.002 0.000 0.205 188 K C 2.068 178.620 176.600 -0.080 0.000 1.049 188 K CA 1.149 57.398 56.287 -0.063 0.000 0.936 188 K CB -0.093 32.382 32.500 -0.042 0.000 0.722 188 K HN 0.236 nan 8.250 nan 0.000 0.446 189 L N -0.707 120.451 121.223 -0.109 0.000 2.201 189 L HA -0.114 4.225 4.340 -0.002 0.000 0.212 189 L C 1.419 178.233 176.870 -0.093 0.000 1.105 189 L CA 1.234 55.999 54.840 -0.126 0.000 0.775 189 L CB -0.060 41.874 42.059 -0.208 0.000 0.913 189 L HN 0.571 nan 8.230 nan 0.000 0.440 190 G N -2.457 106.278 108.800 -0.109 0.000 2.370 190 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.174 190 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.174 190 G C 0.121 174.899 174.900 -0.204 0.000 1.002 190 G CA -0.349 44.662 45.100 -0.149 0.000 0.730 190 G HN 0.161 nan 8.290 nan 0.000 0.497 191 C N 1.463 120.689 119.300 -0.123 0.000 2.634 191 C HA 0.372 4.830 4.460 -0.002 0.000 0.418 191 C C 1.859 176.761 174.990 -0.147 0.000 1.373 191 C CA 0.593 59.569 59.018 -0.069 0.000 1.756 191 C CB -0.487 27.253 27.740 -0.001 0.000 2.589 191 C HN 0.547 nan 8.230 nan 0.000 0.602 192 H N -0.156 118.898 119.070 -0.026 0.000 2.470 192 H HA 0.068 4.623 4.556 -0.002 0.000 0.289 192 H C 0.526 175.586 175.328 -0.446 0.000 1.033 192 H CA 1.120 57.058 56.048 -0.185 0.000 1.331 192 H CB 0.088 29.793 29.762 -0.095 0.000 1.414 192 H HN 0.654 nan 8.280 nan 0.000 0.545 193 H N -0.605 118.559 119.070 0.158 0.000 2.856 193 H HA 0.284 4.839 4.556 -0.002 0.000 0.355 193 H C -0.446 174.927 175.328 0.075 0.000 1.079 193 H CA -0.469 55.645 56.048 0.109 0.000 1.240 193 H CB 1.884 31.717 29.762 0.120 0.000 1.701 193 H HN 0.159 nan 8.280 nan 0.000 0.527 194 T N 0.639 115.281 114.554 0.146 0.000 2.887 194 T HA 0.756 5.104 4.350 -0.002 0.000 0.288 194 T C -0.007 174.757 174.700 0.107 0.000 1.021 194 T CA -0.817 61.343 62.100 0.101 0.000 1.000 194 T CB 1.445 70.341 68.868 0.048 0.000 1.034 194 T HN 0.401 nan 8.240 nan 0.000 0.467 195 I N 2.526 123.156 120.570 0.100 0.000 2.499 195 I HA 0.360 4.528 4.170 -0.002 0.000 0.288 195 I C -0.548 175.622 176.117 0.088 0.000 1.048 195 I CA -1.017 60.354 61.300 0.118 0.000 1.062 195 I CB 2.085 40.193 38.000 0.179 0.000 1.238 195 I HN 0.628 nan 8.210 nan 0.000 0.426 196 N N 5.780 124.513 118.700 0.055 0.000 2.521 196 N HA 0.055 4.794 4.740 -0.002 0.000 0.236 196 N C 0.401 175.937 175.510 0.042 0.000 1.067 196 N CA -0.356 52.675 53.050 -0.032 0.000 0.939 196 N CB 0.503 38.968 38.487 -0.037 0.000 1.201 196 N HN 0.540 nan 8.380 nan 0.000 0.511 197 Y N 2.077 122.446 120.300 0.115 0.000 2.680 197 Y HA 0.040 4.589 4.550 -0.002 0.000 0.303 197 Y C 1.769 177.738 175.900 0.114 0.000 1.166 197 Y CA 0.446 58.642 58.100 0.160 0.000 1.344 197 Y CB -0.823 37.754 38.460 0.194 0.000 1.002 197 Y HN 0.438 nan 8.280 nan 0.000 0.537 198 S N -0.387 115.338 115.700 0.042 0.000 2.446 198 S HA -0.093 4.376 4.470 -0.002 0.000 0.225 198 S C 1.613 176.267 174.600 0.089 0.000 1.016 198 S CA 0.870 59.125 58.200 0.092 0.000 0.943 198 S CB -0.935 62.255 63.200 -0.017 0.000 0.786 198 S HN 0.617 nan 8.310 nan 0.000 0.508 199 T N -2.069 112.526 114.554 0.068 0.000 3.040 199 T HA 0.390 4.739 4.350 -0.002 0.000 0.266 199 T C 0.282 175.026 174.700 0.073 0.000 1.005 199 T CA -0.502 61.633 62.100 0.058 0.000 0.906 199 T CB 0.063 68.950 68.868 0.033 0.000 1.082 199 T HN 0.416 nan 8.240 nan 0.000 0.531 200 Q N 0.646 120.512 119.800 0.111 0.000 2.484 200 Q HA 0.466 4.805 4.340 -0.002 0.000 0.285 200 Q C -1.728 174.359 176.000 0.145 0.000 1.097 200 Q CA -1.019 54.852 55.803 0.114 0.000 0.802 200 Q CB 1.949 30.760 28.738 0.122 0.000 1.444 200 Q HN 0.102 nan 8.270 nan 0.000 0.429 201 D N 1.291 121.745 120.400 0.090 0.000 2.396 201 D HA 0.079 4.718 4.640 -0.002 0.000 0.225 201 D C 0.417 176.751 176.300 0.056 0.000 1.121 201 D CA -0.445 53.575 54.000 0.033 0.000 0.853 201 D CB 0.550 41.331 40.800 -0.032 0.000 1.043 201 D HN 0.557 nan 8.370 nan 0.000 0.500 202 F N 3.534 123.541 119.950 0.095 0.000 2.269 202 F HA -0.001 4.525 4.527 -0.002 0.000 0.301 202 F C 1.731 177.560 175.800 0.049 0.000 1.082 202 F CA 0.869 58.927 58.000 0.097 0.000 1.360 202 F CB -0.637 38.468 39.000 0.175 0.000 1.041 202 F HN 0.320 nan 8.300 nan 0.000 0.512 203 A N 0.767 123.306 122.820 -0.469 0.000 1.873 203 A HA -0.133 4.186 4.320 -0.002 0.000 0.215 203 A C 2.211 179.721 177.584 -0.123 0.000 1.186 203 A CA 1.613 53.476 52.037 -0.291 0.000 0.616 203 A CB -0.934 17.834 19.000 -0.387 0.000 0.823 203 A HN 0.538 nan 8.150 nan 0.000 0.442 204 E N -0.299 119.834 120.200 -0.112 0.000 2.058 204 E HA -0.145 4.203 4.350 -0.002 0.000 0.194 204 E C 1.992 178.573 176.600 -0.032 0.000 0.997 204 E CA 1.485 57.849 56.400 -0.060 0.000 0.801 204 E CB -0.284 29.389 29.700 -0.045 0.000 0.746 204 E HN 0.405 nan 8.360 nan 0.000 0.450 205 V N 0.831 120.747 119.914 0.004 0.000 2.407 205 V HA -0.217 3.901 4.120 -0.002 0.000 0.248 205 V C 2.339 178.421 176.094 -0.020 0.000 1.055 205 V CA 1.178 63.488 62.300 0.016 0.000 1.049 205 V CB -0.390 31.475 31.823 0.069 0.000 0.662 205 V HN 0.132 nan 8.190 nan 0.000 0.455 206 V N -0.132 119.781 119.914 -0.001 0.000 2.332 206 V HA -0.236 3.882 4.120 -0.002 0.000 0.248 206 V C 2.767 178.779 176.094 -0.137 0.000 1.055 206 V CA 1.844 64.106 62.300 -0.063 0.000 1.038 206 V CB -0.744 31.081 31.823 0.005 0.000 0.651 206 V HN 0.435 nan 8.190 nan 0.000 0.450 207 R N -0.007 120.434 120.500 -0.098 0.000 2.096 207 R HA -0.148 4.190 4.340 -0.002 0.000 0.235 207 R C 2.181 178.415 176.300 -0.110 0.000 1.127 207 R CA 1.421 57.457 56.100 -0.107 0.000 0.968 207 R CB -0.548 29.705 30.300 -0.077 0.000 0.861 207 R HN 0.658 nan 8.270 nan 0.000 0.440 208 E N 0.245 120.392 120.200 -0.088 0.000 2.031 208 E HA -0.113 4.236 4.350 -0.002 0.000 0.193 208 E C 2.113 178.643 176.600 -0.116 0.000 0.994 208 E CA 1.087 57.441 56.400 -0.075 0.000 0.800 208 E CB -0.189 29.485 29.700 -0.042 0.000 0.752 208 E HN 0.238 nan 8.360 nan 0.000 0.447 209 I N 1.127 121.591 120.570 -0.177 0.000 2.264 209 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 209 I C 2.406 178.320 176.117 -0.337 0.000 1.111 209 I CA 1.571 62.691 61.300 -0.300 0.000 1.382 209 I CB -0.415 37.305 38.000 -0.467 0.000 1.060 209 I HN 0.233 nan 8.210 nan 0.000 0.418 210 T N -1.982 112.331 114.554 -0.400 0.000 3.144 210 T HA 0.299 4.648 4.350 -0.002 0.000 0.249 210 T C 1.333 175.899 174.700 -0.224 0.000 1.089 210 T CA 0.245 62.039 62.100 -0.509 0.000 0.989 210 T CB 0.161 68.621 68.868 -0.680 0.000 0.992 210 T HN 0.519 nan 8.240 nan 0.000 0.540 211 G N 0.982 109.699 108.800 -0.138 0.000 2.295 211 G HA2 0.112 4.071 3.960 -0.002 0.000 0.287 211 G HA3 0.112 4.071 3.960 -0.002 0.000 0.287 211 G C 1.115 175.975 174.900 -0.066 0.000 1.055 211 G CA 0.269 45.329 45.100 -0.068 0.000 0.922 211 G HN 1.696 nan 8.290 nan 0.000 0.503 212 G N -0.929 107.819 108.800 -0.088 0.000 2.189 212 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.267 212 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.267 212 G C 1.369 176.226 174.900 -0.072 0.000 0.975 212 G CA 1.416 46.472 45.100 -0.073 0.000 0.644 212 G HN 0.859 nan 8.290 nan 0.000 0.537 213 K N 0.707 121.055 120.400 -0.087 0.000 2.296 213 K HA 0.360 4.678 4.320 -0.002 0.000 0.200 213 K C 1.662 178.217 176.600 -0.075 0.000 1.048 213 K CA 1.251 57.502 56.287 -0.061 0.000 0.966 213 K CB -0.574 31.910 32.500 -0.027 0.000 0.754 213 K HN 1.788 nan 8.250 nan 0.000 0.466 214 G N 0.766 109.482 108.800 -0.141 0.000 2.756 214 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.678 214 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.678 214 G C -0.336 174.485 174.900 -0.131 0.000 1.349 214 G CA -0.383 44.645 45.100 -0.121 0.000 0.847 214 G HN 0.258 nan 8.290 nan 0.000 0.548 215 V N -2.713 117.155 119.914 -0.077 0.000 2.975 215 V HA 0.748 4.867 4.120 -0.002 0.000 0.318 215 V C 1.051 177.135 176.094 -0.016 0.000 1.077 215 V CA 0.402 62.694 62.300 -0.012 0.000 1.000 215 V CB 1.918 33.730 31.823 -0.019 0.000 1.066 215 V HN 0.769 nan 8.190 nan 0.000 0.452 216 D N 0.409 120.796 120.400 -0.021 0.000 2.183 216 D HA 0.057 4.696 4.640 -0.002 0.000 0.203 216 D C 0.373 176.461 176.300 -0.353 0.000 0.969 216 D CA 1.823 55.732 54.000 -0.151 0.000 0.842 216 D CB 1.226 41.936 40.800 -0.151 0.000 0.957 216 D HN 0.446 nan 8.370 nan 0.000 0.484 217 V N 0.186 119.880 119.914 -0.366 0.000 3.077 217 V HA 0.379 4.497 4.120 -0.002 0.000 0.299 217 V C -1.815 174.042 176.094 -0.395 0.000 1.276 217 V CA -0.816 61.193 62.300 -0.485 0.000 0.993 217 V CB 2.559 33.885 31.823 -0.829 0.000 1.076 217 V HN -0.179 nan 8.190 nan 0.000 0.434 218 V N 7.136 126.824 119.914 -0.376 0.000 2.540 218 V HA 0.690 4.808 4.120 -0.002 0.000 0.302 218 V C -1.672 174.235 176.094 -0.311 0.000 1.035 218 V CA -0.309 61.846 62.300 -0.243 0.000 0.873 218 V CB 1.894 33.688 31.823 -0.049 0.000 0.992 218 V HN 0.860 nan 8.190 nan 0.000 0.428 219 Y N 4.782 125.128 120.300 0.077 0.000 2.417 219 Y HA 0.529 5.078 4.550 -0.002 0.000 0.336 219 Y C 0.165 176.230 175.900 0.274 0.000 0.961 219 Y CA -0.728 57.489 58.100 0.196 0.000 1.215 219 Y CB 1.218 39.762 38.460 0.140 0.000 1.120 219 Y HN 0.625 nan 8.280 nan 0.000 0.499 220 D N 1.809 122.444 120.400 0.392 0.000 2.453 220 D HA 0.163 4.802 4.640 -0.002 0.000 0.238 220 D C 0.136 176.434 176.300 -0.004 0.000 1.088 220 D CA -0.169 53.986 54.000 0.258 0.000 0.854 220 D CB 1.308 42.232 40.800 0.208 0.000 1.076 220 D HN 0.522 nan 8.370 nan 0.000 0.533 221 S N 2.671 118.263 115.700 -0.181 0.000 2.568 221 S HA 0.191 4.659 4.470 -0.002 0.000 0.232 221 S C 1.576 176.035 174.600 -0.235 0.000 0.975 221 S CA -0.376 57.542 58.200 -0.470 0.000 0.949 221 S CB -0.043 62.723 63.200 -0.722 0.000 0.829 221 S HN 0.529 nan 8.310 nan 0.000 0.479 222 I N 1.106 121.574 120.570 -0.170 0.000 2.628 222 I HA 0.287 4.456 4.170 -0.002 0.000 0.255 222 I C 1.944 178.005 176.117 -0.093 0.000 1.119 222 I CA 0.827 62.030 61.300 -0.161 0.000 1.448 222 I CB -0.465 37.356 38.000 -0.300 0.000 1.133 222 I HN 0.576 nan 8.210 nan 0.000 0.438 223 G N 1.674 110.430 108.800 -0.075 0.000 2.596 223 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.258 223 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.258 223 G C 1.061 175.945 174.900 -0.027 0.000 1.207 223 G CA 0.376 45.477 45.100 0.001 0.000 0.954 223 G HN 0.197 nan 8.290 nan 0.000 0.551 224 K N 0.484 120.874 120.400 -0.017 0.000 2.032 224 K HA -0.229 4.090 4.320 -0.002 0.000 0.218 224 K C 2.017 178.595 176.600 -0.038 0.000 1.054 224 K CA 2.741 59.011 56.287 -0.028 0.000 0.941 224 K CB -0.571 31.914 32.500 -0.025 0.000 0.720 224 K HN 0.462 nan 8.250 nan 0.000 0.449 225 D N -0.550 119.815 120.400 -0.058 0.000 2.218 225 D HA -0.108 4.531 4.640 -0.002 0.000 0.204 225 D C 1.685 177.952 176.300 -0.054 0.000 0.976 225 D CA 1.865 55.826 54.000 -0.065 0.000 0.853 225 D CB 0.027 40.761 40.800 -0.109 0.000 0.939 225 D HN 0.591 nan 8.370 nan 0.000 0.481 226 T N -2.810 111.693 114.554 -0.085 0.000 2.958 226 T HA 0.107 4.456 4.350 -0.002 0.000 0.256 226 T C 1.722 176.471 174.700 0.082 0.000 0.983 226 T CA -0.323 61.767 62.100 -0.016 0.000 0.924 226 T CB -0.196 68.411 68.868 -0.436 0.000 1.136 226 T HN -0.043 nan 8.240 nan 0.000 0.506 227 L N 1.660 122.897 121.223 0.022 0.000 2.013 227 L HA -0.068 4.271 4.340 -0.002 0.000 0.212 227 L C 2.567 179.482 176.870 0.074 0.000 1.073 227 L CA 1.938 56.811 54.840 0.056 0.000 0.753 227 L CB -0.661 41.416 42.059 0.031 0.000 0.890 227 L HN 0.131 nan 8.230 nan 0.000 0.432 228 Q N -0.272 119.551 119.800 0.039 0.000 2.124 228 Q HA -0.202 4.136 4.340 -0.002 0.000 0.202 228 Q C 2.299 178.306 176.000 0.011 0.000 0.977 228 Q CA 1.478 57.291 55.803 0.017 0.000 0.850 228 Q CB -0.267 28.465 28.738 -0.011 0.000 0.901 228 Q HN 0.574 nan 8.270 nan 0.000 0.429 229 K N 0.103 120.504 120.400 0.002 0.000 2.148 229 K HA -0.016 4.302 4.320 -0.002 0.000 0.204 229 K C 2.266 178.912 176.600 0.077 0.000 1.050 229 K CA 0.850 57.053 56.287 -0.140 0.000 0.942 229 K CB 0.080 32.248 32.500 -0.553 0.000 0.724 229 K HN 0.031 nan 8.250 nan 0.000 0.446 230 S N 1.623 117.540 115.700 0.360 0.000 2.368 230 S HA -0.084 4.385 4.470 -0.002 0.000 0.225 230 S C 1.933 176.646 174.600 0.188 0.000 1.030 230 S CA 0.982 59.436 58.200 0.424 0.000 0.999 230 S CB -0.162 63.248 63.200 0.349 0.000 0.844 230 S HN 0.213 nan 8.310 nan 0.000 0.459 231 L N 1.398 122.688 121.223 0.112 0.000 2.083 231 L HA -0.148 4.190 4.340 -0.002 0.000 0.209 231 L C 2.029 178.918 176.870 0.031 0.000 1.083 231 L CA 1.065 55.941 54.840 0.060 0.000 0.752 231 L CB -0.655 41.428 42.059 0.040 0.000 0.899 231 L HN 0.212 nan 8.230 nan 0.000 0.433 232 D N -0.571 119.834 120.400 0.009 0.000 2.221 232 D HA -0.184 4.455 4.640 -0.002 0.000 0.204 232 D C 2.108 178.397 176.300 -0.019 0.000 0.982 232 D CA 1.155 55.138 54.000 -0.028 0.000 0.857 232 D CB -0.166 40.585 40.800 -0.081 0.000 0.934 232 D HN 0.408 nan 8.370 nan 0.000 0.475 233 C N 0.248 119.562 119.300 0.023 0.000 2.481 233 C HA 0.123 4.582 4.460 -0.002 0.000 0.275 233 C C 1.266 176.255 174.990 -0.002 0.000 1.419 233 C CA -0.556 58.477 59.018 0.025 0.000 1.773 233 C CB -0.781 27.026 27.740 0.113 0.000 1.862 233 C HN 0.198 nan 8.230 nan 0.000 0.530 234 L N 2.667 123.894 121.223 0.007 0.000 2.380 234 L HA 0.199 4.538 4.340 -0.002 0.000 0.273 234 L C 1.059 177.926 176.870 -0.005 0.000 1.138 234 L CA -0.042 54.797 54.840 -0.003 0.000 0.832 234 L CB 0.393 42.461 42.059 0.014 0.000 1.124 234 L HN 0.404 nan 8.230 nan 0.000 0.454 235 R N 3.291 123.788 120.500 -0.005 0.000 2.774 235 R HA 0.286 4.624 4.340 -0.002 0.000 0.269 235 R C -2.547 173.770 176.300 0.029 0.000 1.068 235 R CA -1.500 54.605 56.100 0.008 0.000 1.180 235 R CB -0.459 29.854 30.300 0.020 0.000 1.077 235 R HN 0.238 nan 8.270 nan 0.000 0.513 236 P HA 0.040 nan 4.420 nan 0.000 0.266 236 P C -0.671 176.680 177.300 0.085 0.000 1.195 236 P CA 0.114 63.240 63.100 0.043 0.000 0.768 236 P CB 0.431 32.149 31.700 0.030 0.000 0.838 237 R N -0.295 120.278 120.500 0.123 0.000 3.951 237 R HA -0.152 4.187 4.340 -0.002 0.000 0.352 237 R C 0.974 177.470 176.300 0.327 0.000 1.178 237 R CA 0.764 57.039 56.100 0.292 0.000 0.949 237 R CB -2.394 28.086 30.300 0.300 0.000 1.452 237 R HN 0.723 nan 8.270 nan 0.000 0.540 238 G N 0.358 109.266 108.800 0.180 0.000 2.634 238 G HA2 0.367 4.325 3.960 -0.002 0.000 0.255 238 G HA3 0.367 4.325 3.960 -0.002 0.000 0.255 238 G C -0.253 174.735 174.900 0.146 0.000 1.205 238 G CA -0.335 44.820 45.100 0.092 0.000 0.884 238 G HN 0.036 nan 8.290 nan 0.000 0.549 239 M N 0.769 120.374 119.600 0.008 0.000 2.167 239 M HA 0.420 4.899 4.480 -0.002 0.000 0.333 239 M C -0.668 175.609 176.300 -0.039 0.000 1.030 239 M CA -1.128 54.183 55.300 0.018 0.000 0.963 239 M CB 1.209 33.779 32.600 -0.050 0.000 1.589 239 M HN 0.433 nan 8.290 nan 0.000 0.431 240 C N 5.314 124.638 119.300 0.040 0.000 2.223 240 C HA 0.866 5.324 4.460 -0.002 0.000 0.324 240 C C 0.166 175.198 174.990 0.070 0.000 1.196 240 C CA -0.500 58.537 59.018 0.031 0.000 1.628 240 C CB -0.989 26.796 27.740 0.074 0.000 2.229 240 C HN 0.918 nan 8.230 nan 0.000 0.486 241 A N 5.431 128.277 122.820 0.043 0.000 2.774 241 A HA 0.636 4.955 4.320 -0.002 0.000 0.326 241 A C 0.586 178.349 177.584 0.299 0.000 1.478 241 A CA -0.055 52.087 52.037 0.176 0.000 1.099 241 A CB -0.144 18.949 19.000 0.156 0.000 1.148 241 A HN 1.494 nan 8.150 nan 0.000 0.519 242 A N 2.466 125.440 122.820 0.257 0.000 2.807 242 A HA 0.473 4.791 4.320 -0.002 0.000 0.307 242 A C 0.282 178.040 177.584 0.289 0.000 1.532 242 A CA -0.339 51.836 52.037 0.230 0.000 1.215 242 A CB -0.858 18.238 19.000 0.160 0.000 1.127 242 A HN 1.280 nan 8.150 nan 0.000 0.543 243 Y N 0.404 120.807 120.300 0.173 0.000 2.507 243 Y HA 0.580 5.129 4.550 -0.002 0.000 0.254 243 Y C 0.473 176.448 175.900 0.126 0.000 1.171 243 Y CA -0.313 57.894 58.100 0.179 0.000 1.238 243 Y CB 0.195 38.771 38.460 0.193 0.000 1.148 243 Y HN 0.531 nan 8.280 nan 0.000 0.525 244 G N 0.689 109.327 108.800 -0.270 0.000 2.646 244 G HA2 0.415 4.374 3.960 -0.002 0.000 0.291 244 G HA3 0.415 4.374 3.960 -0.002 0.000 0.291 244 G C -1.767 173.020 174.900 -0.189 0.000 1.445 244 G CA -0.878 44.021 45.100 -0.334 0.000 0.814 244 G HN 0.527 nan 8.290 nan 0.000 0.495 245 H N -0.167 118.850 119.070 -0.089 0.000 2.695 245 H HA 0.497 5.052 4.556 -0.002 0.000 0.222 245 H C 0.865 176.160 175.328 -0.054 0.000 1.412 245 H CA 0.051 56.059 56.048 -0.068 0.000 1.347 245 H CB 0.243 29.981 29.762 -0.039 0.000 1.858 245 H HN 0.639 nan 8.280 nan 0.000 0.519 246 A N 1.828 124.608 122.820 -0.068 0.000 2.024 246 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 246 A C 2.152 179.739 177.584 0.004 0.000 1.164 246 A CA 1.933 53.947 52.037 -0.038 0.000 0.643 246 A CB -0.310 18.662 19.000 -0.046 0.000 0.806 246 A HN 0.631 nan 8.150 nan 0.000 0.451 247 S N -2.041 113.662 115.700 0.004 0.000 2.577 247 S HA 0.485 4.954 4.470 -0.002 0.000 0.219 247 S C 0.758 175.371 174.600 0.022 0.000 0.962 247 S CA 0.633 58.834 58.200 0.003 0.000 0.921 247 S CB -0.458 62.722 63.200 -0.033 0.000 0.789 247 S HN 2.000 nan 8.310 nan 0.000 0.497 248 G N 0.721 109.563 108.800 0.070 0.000 2.459 248 G HA2 0.160 4.118 3.960 -0.002 0.000 0.685 248 G HA3 0.160 4.118 3.960 -0.002 0.000 0.685 248 G C -0.569 174.344 174.900 0.022 0.000 1.303 248 G CA -0.604 44.529 45.100 0.055 0.000 0.907 248 G HN 1.336 nan 8.290 nan 0.000 0.632 249 V N -0.341 119.500 119.914 -0.122 0.000 2.924 249 V HA 0.802 4.920 4.120 -0.002 0.000 0.305 249 V C 1.105 177.126 176.094 -0.123 0.000 1.073 249 V CA 0.596 62.721 62.300 -0.292 0.000 1.098 249 V CB 1.008 32.602 31.823 -0.383 0.000 1.000 249 V HN 2.557 nan 8.190 nan 0.000 0.484 250 A N 2.712 125.474 122.820 -0.096 0.000 2.271 250 A HA 0.561 4.880 4.320 -0.002 0.000 0.288 250 A C 0.038 177.591 177.584 -0.052 0.000 1.094 250 A CA -0.531 51.476 52.037 -0.050 0.000 0.828 250 A CB 0.091 19.078 19.000 -0.022 0.000 1.091 250 A HN 1.005 nan 8.150 nan 0.000 0.493 251 D N 0.734 121.113 120.400 -0.036 0.000 2.371 251 D HA 0.407 5.046 4.640 -0.002 0.000 0.242 251 D C -1.990 174.294 176.300 -0.026 0.000 1.218 251 D CA -0.359 53.621 54.000 -0.032 0.000 0.945 251 D CB -0.031 40.754 40.800 -0.026 0.000 1.137 251 D HN 0.333 nan 8.370 nan 0.000 0.464 252 P HA 0.189 nan 4.420 nan 0.000 0.272 252 P C -0.408 176.884 177.300 -0.012 0.000 1.223 252 P CA -0.231 62.859 63.100 -0.017 0.000 0.784 252 P CB 0.390 32.080 31.700 -0.017 0.000 0.923 253 I N -1.244 119.322 120.570 -0.007 0.000 2.498 253 I HA 0.544 4.713 4.170 -0.002 0.000 0.301 253 I C -0.065 176.048 176.117 -0.008 0.000 0.984 253 I CA -1.278 60.019 61.300 -0.005 0.000 1.204 253 I CB 1.711 39.712 38.000 0.002 0.000 1.362 253 I HN 0.092 nan 8.210 nan 0.000 0.471 254 R N 3.684 124.177 120.500 -0.011 0.000 2.221 254 R HA 0.255 4.594 4.340 -0.002 0.000 0.327 254 R C 0.956 177.246 176.300 -0.017 0.000 1.033 254 R CA -0.449 55.642 56.100 -0.014 0.000 0.887 254 R CB 1.976 32.267 30.300 -0.016 0.000 1.057 254 R HN 0.762 nan 8.270 nan 0.000 0.455 255 V N 4.580 124.482 119.914 -0.019 0.000 2.343 255 V HA -0.215 3.903 4.120 -0.002 0.000 0.247 255 V C 1.670 177.743 176.094 -0.035 0.000 1.051 255 V CA 1.929 64.212 62.300 -0.027 0.000 1.036 255 V CB 0.038 31.844 31.823 -0.029 0.000 0.654 255 V HN 0.673 nan 8.190 nan 0.000 0.451 256 V N 0.387 120.283 119.914 -0.030 0.000 2.233 256 V HA -0.239 3.879 4.120 -0.002 0.000 0.247 256 V C 2.620 178.696 176.094 -0.031 0.000 1.050 256 V CA 2.645 64.926 62.300 -0.032 0.000 1.010 256 V CB -0.894 30.913 31.823 -0.026 0.000 0.637 256 V HN 0.591 nan 8.190 nan 0.000 0.444 257 E N 0.180 120.365 120.200 -0.025 0.000 2.046 257 E HA -0.147 4.201 4.350 -0.002 0.000 0.190 257 E C 1.959 178.545 176.600 -0.023 0.000 0.982 257 E CA 1.328 57.714 56.400 -0.023 0.000 0.800 257 E CB -0.392 29.296 29.700 -0.020 0.000 0.756 257 E HN 0.575 nan 8.360 nan 0.000 0.449 258 D N -0.423 119.964 120.400 -0.021 0.000 2.183 258 D HA -0.041 4.597 4.640 -0.002 0.000 0.203 258 D C 1.762 178.051 176.300 -0.018 0.000 0.969 258 D CA 0.853 54.844 54.000 -0.016 0.000 0.842 258 D CB 0.178 40.972 40.800 -0.010 0.000 0.957 258 D HN 0.179 nan 8.370 nan 0.000 0.484 259 L N -0.660 120.545 121.223 -0.031 0.000 2.515 259 L HA 0.275 4.614 4.340 -0.002 0.000 0.202 259 L C 2.409 179.241 176.870 -0.063 0.000 1.056 259 L CA 0.593 55.406 54.840 -0.046 0.000 0.847 259 L CB -0.546 41.473 42.059 -0.066 0.000 1.131 259 L HN -0.023 nan 8.230 nan 0.000 0.484 260 G N 0.451 109.215 108.800 -0.061 0.000 2.464 260 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.214 260 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.214 260 G C 1.518 176.391 174.900 -0.044 0.000 1.218 260 G CA 0.971 46.034 45.100 -0.061 0.000 0.794 260 G HN 0.071 nan 8.290 nan 0.000 0.542 261 V N 0.972 120.865 119.914 -0.035 0.000 2.392 261 V HA -0.168 3.951 4.120 -0.002 0.000 0.249 261 V C 2.873 178.952 176.094 -0.025 0.000 1.059 261 V CA 1.833 64.116 62.300 -0.028 0.000 1.051 261 V CB -0.509 31.299 31.823 -0.025 0.000 0.658 261 V HN 0.300 nan 8.190 nan 0.000 0.455 262 R N 0.187 120.671 120.500 -0.025 0.000 2.193 262 R HA 0.017 4.356 4.340 -0.002 0.000 0.229 262 R C 1.360 177.649 176.300 -0.018 0.000 1.110 262 R CA 1.021 57.108 56.100 -0.021 0.000 0.988 262 R CB -0.124 30.166 30.300 -0.017 0.000 0.871 262 R HN 0.619 nan 8.270 nan 0.000 0.458 263 G N -0.407 108.379 108.800 -0.023 0.000 2.370 263 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.225 263 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.225 263 G C -0.060 174.824 174.900 -0.027 0.000 1.109 263 G CA -0.334 44.756 45.100 -0.017 0.000 0.871 263 G HN 0.015 nan 8.290 nan 0.000 0.498 264 S N -0.826 114.836 115.700 -0.063 0.000 3.614 264 S HA -0.188 4.281 4.470 -0.002 0.000 0.360 264 S C 1.039 175.528 174.600 -0.185 0.000 1.023 264 S CA 1.146 59.267 58.200 -0.132 0.000 1.114 264 S CB -1.376 61.766 63.200 -0.097 0.000 0.907 264 S HN 0.857 nan 8.310 nan 0.000 0.470 265 L N -0.110 121.042 121.223 -0.119 0.000 2.472 265 L HA 0.479 4.818 4.340 -0.002 0.000 0.260 265 L C 0.563 177.333 176.870 -0.166 0.000 1.209 265 L CA 0.107 54.925 54.840 -0.036 0.000 0.817 265 L CB 0.243 42.309 42.059 0.012 0.000 1.106 265 L HN 0.210 nan 8.230 nan 0.000 0.479 266 F N 1.203 121.163 119.950 0.017 0.000 2.508 266 F HA 0.612 5.138 4.527 -0.002 0.000 0.325 266 F C 0.048 175.867 175.800 0.032 0.000 1.090 266 F CA -0.471 57.546 58.000 0.029 0.000 0.945 266 F CB 1.936 40.960 39.000 0.039 0.000 1.156 266 F HN 0.207 nan 8.300 nan 0.000 0.463 267 I N 1.391 122.096 120.570 0.226 0.000 2.769 267 I HA 0.628 4.797 4.170 -0.002 0.000 0.298 267 I C -1.068 175.150 176.117 0.168 0.000 1.128 267 I CA -0.012 61.386 61.300 0.162 0.000 1.031 267 I CB 2.341 40.405 38.000 0.106 0.000 1.235 267 I HN 0.616 nan 8.210 nan 0.000 0.423 268 T N 5.170 119.825 114.554 0.168 0.000 2.894 268 T HA 0.470 4.819 4.350 -0.002 0.000 0.309 268 T C -1.502 173.318 174.700 0.199 0.000 1.208 268 T CA -0.627 61.582 62.100 0.181 0.000 1.016 268 T CB 1.433 70.426 68.868 0.207 0.000 1.192 268 T HN 0.546 nan 8.240 nan 0.000 0.491 269 R N 3.791 124.412 120.500 0.203 0.000 2.402 269 R HA 0.408 4.746 4.340 -0.002 0.000 0.290 269 R C -2.592 173.880 176.300 0.287 0.000 1.321 269 R CA -1.888 54.351 56.100 0.231 0.000 1.283 269 R CB 0.650 31.059 30.300 0.181 0.000 1.111 269 R HN 0.567 nan 8.270 nan 0.000 0.578 270 P HA 0.440 nan 4.420 nan 0.000 0.281 270 P C -1.288 176.278 177.300 0.443 0.000 1.249 270 P CA -0.551 62.821 63.100 0.452 0.000 0.810 270 P CB 1.729 33.739 31.700 0.517 0.000 1.008 271 A N 1.893 124.965 122.820 0.420 0.000 2.422 271 A HA 0.340 4.659 4.320 -0.002 0.000 0.302 271 A C 0.678 178.381 177.584 0.199 0.000 1.041 271 A CA -0.594 51.639 52.037 0.327 0.000 0.708 271 A CB 1.053 20.223 19.000 0.283 0.000 1.257 271 A HN 0.490 nan 8.150 nan 0.000 0.414 272 L N 2.476 123.812 121.223 0.189 0.000 2.043 272 L HA -0.162 4.177 4.340 -0.002 0.000 0.212 272 L C 2.026 178.959 176.870 0.104 0.000 1.075 272 L CA 2.673 57.582 54.840 0.115 0.000 0.752 272 L CB -0.618 41.607 42.059 0.276 0.000 0.891 272 L HN 0.934 nan 8.230 nan 0.000 0.432 273 W N 0.429 121.664 121.300 -0.108 0.000 2.304 273 W HA -0.337 4.322 4.660 -0.003 0.000 0.315 273 W C 2.227 178.600 176.519 -0.243 0.000 1.233 273 W CA 2.429 59.648 57.345 -0.209 0.000 1.261 273 W CB -0.626 28.622 29.460 -0.354 0.000 1.150 273 W HN 0.469 nan 8.180 nan 0.000 0.494 274 H N -2.323 116.843 119.070 0.160 0.000 2.546 274 H HA -0.088 4.467 4.556 -0.002 0.000 0.277 274 H C 0.995 176.130 175.328 -0.322 0.000 1.004 274 H CA 1.486 57.487 56.048 -0.079 0.000 1.231 274 H CB -0.368 29.360 29.762 -0.056 0.000 1.382 274 H HN 0.157 nan 8.280 nan 0.000 0.580 275 Y N -0.735 119.450 120.300 -0.192 0.000 2.485 275 Y HA 0.250 4.799 4.550 -0.002 0.000 0.260 275 Y C 0.608 176.416 175.900 -0.153 0.000 1.173 275 Y CA 0.002 57.964 58.100 -0.230 0.000 1.252 275 Y CB 0.614 38.760 38.460 -0.524 0.000 1.123 275 Y HN 0.109 nan 8.280 nan 0.000 0.524 276 M N -0.215 119.333 119.600 -0.086 0.000 3.101 276 M HA 0.138 4.616 4.480 -0.002 0.000 0.307 276 M C 0.944 177.093 176.300 -0.253 0.000 1.315 276 M CA -0.083 55.145 55.300 -0.119 0.000 0.734 276 M CB 0.605 33.144 32.600 -0.101 0.000 1.392 276 M HN 0.124 nan 8.290 nan 0.000 0.496 277 S N -0.306 115.264 115.700 -0.216 0.000 2.528 277 S HA 0.114 4.583 4.470 -0.002 0.000 0.219 277 S C 0.349 174.854 174.600 -0.158 0.000 0.985 277 S CA 0.292 58.352 58.200 -0.233 0.000 0.914 277 S CB -0.323 62.777 63.200 -0.166 0.000 0.776 277 S HN 0.701 nan 8.310 nan 0.000 0.526 278 N N -1.001 117.633 118.700 -0.110 0.000 3.020 278 N HA 0.436 5.175 4.740 -0.002 0.000 0.248 278 N C 0.037 175.523 175.510 -0.039 0.000 1.480 278 N CA -1.041 51.968 53.050 -0.068 0.000 0.874 278 N CB 0.537 38.992 38.487 -0.052 0.000 1.433 278 N HN -0.308 nan 8.380 nan 0.000 0.530 279 R N -0.119 120.370 120.500 -0.018 0.000 2.081 279 R HA -0.040 4.299 4.340 -0.002 0.000 0.235 279 R C 1.730 178.028 176.300 -0.003 0.000 1.131 279 R CA 1.561 57.662 56.100 0.001 0.000 0.960 279 R CB -1.328 28.968 30.300 -0.006 0.000 0.856 279 R HN 0.757 nan 8.270 nan 0.000 0.436 280 S N 1.204 116.896 115.700 -0.012 0.000 2.359 280 S HA -0.198 4.271 4.470 -0.002 0.000 0.224 280 S C 1.799 176.396 174.600 -0.004 0.000 1.035 280 S CA 1.925 60.119 58.200 -0.010 0.000 1.018 280 S CB -0.017 63.175 63.200 -0.013 0.000 0.876 280 S HN 0.599 nan 8.310 nan 0.000 0.448 281 E N 0.038 120.232 120.200 -0.010 0.000 2.170 281 E HA -0.008 4.341 4.350 -0.002 0.000 0.191 281 E C 2.068 178.673 176.600 0.008 0.000 0.981 281 E CA 0.806 57.205 56.400 -0.001 0.000 0.830 281 E CB -0.432 29.265 29.700 -0.006 0.000 0.775 281 E HN 0.570 nan 8.360 nan 0.000 0.470 282 I N 2.017 122.592 120.570 0.007 0.000 2.226 282 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 282 I C 1.665 177.803 176.117 0.034 0.000 1.100 282 I CA 1.359 62.674 61.300 0.026 0.000 1.374 282 I CB -0.243 37.783 38.000 0.043 0.000 1.057 282 I HN 0.064 nan 8.210 nan 0.000 0.413 283 D N 0.448 120.869 120.400 0.034 0.000 2.117 283 D HA -0.217 4.421 4.640 -0.002 0.000 0.198 283 D C 2.038 178.353 176.300 0.025 0.000 0.982 283 D CA 1.141 55.165 54.000 0.040 0.000 0.828 283 D CB -0.195 40.620 40.800 0.025 0.000 0.967 283 D HN 0.401 nan 8.370 nan 0.000 0.464 284 E N 0.218 120.425 120.200 0.011 0.000 2.107 284 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 284 E C 2.094 178.680 176.600 -0.024 0.000 0.982 284 E CA 1.040 57.440 56.400 -0.000 0.000 0.809 284 E CB -0.143 29.556 29.700 -0.000 0.000 0.756 284 E HN 0.242 nan 8.360 nan 0.000 0.459 285 G N 0.701 109.488 108.800 -0.022 0.000 2.404 285 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.215 285 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.215 285 G C 1.760 176.604 174.900 -0.095 0.000 1.174 285 G CA 1.211 46.283 45.100 -0.045 0.000 0.780 285 G HN 0.438 nan 8.290 nan 0.000 0.537 286 S N 0.335 115.965 115.700 -0.116 0.000 2.406 286 S HA -0.022 4.447 4.470 -0.002 0.000 0.228 286 S C 2.077 176.513 174.600 -0.272 0.000 1.020 286 S CA 1.587 59.592 58.200 -0.325 0.000 0.965 286 S CB -0.205 62.887 63.200 -0.180 0.000 0.798 286 S HN 0.432 nan 8.310 nan 0.000 0.488 287 K N 0.434 120.822 120.400 -0.019 0.000 2.097 287 K HA -0.101 4.218 4.320 -0.002 0.000 0.205 287 K C 2.449 179.074 176.600 0.043 0.000 1.050 287 K CA 1.283 57.619 56.287 0.082 0.000 0.938 287 K CB -0.576 31.969 32.500 0.075 0.000 0.718 287 K HN 0.511 nan 8.250 nan 0.000 0.442 288 C N 0.863 120.156 119.300 -0.012 0.000 2.453 288 C HA -0.088 4.371 4.460 -0.002 0.000 0.277 288 C C 2.577 177.639 174.990 0.119 0.000 1.262 288 C CA 0.757 59.789 59.018 0.024 0.000 1.718 288 C CB -0.985 26.670 27.740 -0.142 0.000 2.031 288 C HN 0.650 nan 8.230 nan 0.000 0.480 289 L N 0.497 121.743 121.223 0.038 0.000 2.012 289 L HA -0.031 4.307 4.340 -0.002 0.000 0.210 289 L C 2.089 178.890 176.870 -0.114 0.000 1.073 289 L CA 2.375 57.183 54.840 -0.053 0.000 0.748 289 L CB -1.182 40.731 42.059 -0.242 0.000 0.891 289 L HN 0.315 nan 8.230 nan 0.000 0.431 290 F N 0.017 119.969 119.950 0.003 0.000 2.259 290 F HA -0.096 4.430 4.527 -0.002 0.000 0.298 290 F C 2.303 178.078 175.800 -0.042 0.000 1.088 290 F CA 0.896 58.880 58.000 -0.026 0.000 1.358 290 F CB -1.142 37.858 39.000 0.000 0.000 1.040 290 F HN 0.186 nan 8.300 nan 0.000 0.505 291 D N 0.125 120.615 120.400 0.150 0.000 2.144 291 D HA -0.108 4.531 4.640 -0.002 0.000 0.200 291 D C 2.366 178.665 176.300 -0.002 0.000 0.978 291 D CA 1.351 55.398 54.000 0.078 0.000 0.833 291 D CB -0.475 40.377 40.800 0.086 0.000 0.961 291 D HN 0.217 nan 8.370 nan 0.000 0.470 292 A N 0.455 123.233 122.820 -0.069 0.000 1.898 292 A HA -0.096 4.222 4.320 -0.002 0.000 0.216 292 A C 2.497 179.921 177.584 -0.268 0.000 1.181 292 A CA 0.918 52.794 52.037 -0.268 0.000 0.620 292 A CB -0.652 17.981 19.000 -0.612 0.000 0.819 292 A HN 0.129 nan 8.150 nan 0.000 0.442 293 V N 0.301 120.110 119.914 -0.176 0.000 2.295 293 V HA -0.288 3.830 4.120 -0.002 0.000 0.246 293 V C 2.428 178.485 176.094 -0.062 0.000 1.049 293 V CA 2.435 64.676 62.300 -0.098 0.000 1.024 293 V CB -0.670 31.165 31.823 0.020 0.000 0.648 293 V HN 0.566 nan 8.190 nan 0.000 0.447 294 K N 0.389 120.773 120.400 -0.028 0.000 2.147 294 K HA -0.067 4.251 4.320 -0.002 0.000 0.205 294 K C 2.029 178.603 176.600 -0.044 0.000 1.049 294 K CA 1.373 57.645 56.287 -0.026 0.000 0.936 294 K CB -0.339 32.158 32.500 -0.004 0.000 0.722 294 K HN 0.483 nan 8.250 nan 0.000 0.446 295 A N 0.427 123.205 122.820 -0.069 0.000 2.206 295 A HA 0.160 4.479 4.320 -0.002 0.000 0.211 295 A C 1.457 178.979 177.584 -0.105 0.000 1.158 295 A CA 0.821 52.809 52.037 -0.081 0.000 0.761 295 A CB -0.392 18.543 19.000 -0.107 0.000 0.801 295 A HN 0.403 nan 8.150 nan 0.000 0.473 296 G N -1.705 107.028 108.800 -0.111 0.000 2.143 296 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.248 296 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.248 296 G C 0.847 175.662 174.900 -0.142 0.000 0.991 296 G CA 0.504 45.544 45.100 -0.100 0.000 0.689 296 G HN 0.623 nan 8.290 nan 0.000 0.522 297 V N -0.289 119.479 119.914 -0.242 0.000 2.379 297 V HA 0.221 4.340 4.120 -0.002 0.000 0.245 297 V C 1.581 177.520 176.094 -0.259 0.000 1.044 297 V CA 1.888 63.994 62.300 -0.323 0.000 1.036 297 V CB -0.180 31.278 31.823 -0.609 0.000 0.664 297 V HN 0.436 nan 8.190 nan 0.000 0.453 298 L N -0.897 120.157 121.223 -0.282 0.000 2.341 298 L HA 0.614 4.953 4.340 -0.002 0.000 0.267 298 L C -0.629 176.213 176.870 -0.047 0.000 1.009 298 L CA -0.725 53.987 54.840 -0.213 0.000 0.819 298 L CB 1.842 43.676 42.059 -0.375 0.000 1.323 298 L HN 0.200 nan 8.230 nan 0.000 0.425 299 H N 0.319 119.342 119.070 -0.078 0.000 2.797 299 H HA 0.488 5.043 4.556 -0.003 0.000 0.372 299 H C -1.083 174.257 175.328 0.020 0.000 1.168 299 H CA -0.533 55.503 56.048 -0.021 0.000 1.163 299 H CB 2.259 32.023 29.762 0.004 0.000 1.778 299 H HN 0.460 nan 8.280 nan 0.000 0.551 300 S N 2.592 117.906 115.700 -0.643 0.000 2.438 300 S HA 0.345 4.813 4.470 -0.002 0.000 0.316 300 S C -0.753 173.446 174.600 -0.668 0.000 1.084 300 S CA -0.582 57.376 58.200 -0.403 0.000 1.107 300 S CB 0.038 63.154 63.200 -0.139 0.000 0.981 300 S HN 0.659 nan 8.310 nan 0.000 0.466 301 S N 4.576 120.079 115.700 -0.328 0.000 2.452 301 S HA 0.528 4.996 4.470 -0.002 0.000 0.284 301 S C -0.608 173.906 174.600 -0.144 0.000 1.171 301 S CA -0.527 57.584 58.200 -0.150 0.000 1.064 301 S CB 0.356 63.543 63.200 -0.022 0.000 0.967 301 S HN 0.606 nan 8.310 nan 0.000 0.484 302 V N 5.962 125.791 119.914 -0.143 0.000 2.334 302 V HA 0.486 4.605 4.120 -0.002 0.000 0.281 302 V C 1.088 177.128 176.094 -0.089 0.000 1.016 302 V CA -0.197 61.982 62.300 -0.202 0.000 0.832 302 V CB 0.678 32.228 31.823 -0.455 0.000 0.999 302 V HN 1.065 nan 8.190 nan 0.000 0.439 303 A N 4.883 127.677 122.820 -0.043 0.000 1.970 303 A HA 0.179 4.497 4.320 -0.002 0.000 0.216 303 A C 0.938 178.499 177.584 -0.038 0.000 1.170 303 A CA 1.089 53.132 52.037 0.010 0.000 0.645 303 A CB 0.169 19.226 19.000 0.096 0.000 0.816 303 A HN 0.673 nan 8.150 nan 0.000 0.447 304 K N -1.590 118.759 120.400 -0.085 0.000 2.610 304 K HA 0.381 4.700 4.320 -0.002 0.000 0.278 304 K C -1.491 174.967 176.600 -0.236 0.000 0.964 304 K CA 0.052 56.188 56.287 -0.253 0.000 0.859 304 K CB 1.240 33.468 32.500 -0.454 0.000 1.434 304 K HN 0.214 nan 8.250 nan 0.000 0.410 305 T N -0.883 113.444 114.554 -0.379 0.000 2.924 305 T HA 0.781 5.130 4.350 -0.002 0.000 0.291 305 T C -0.715 173.706 174.700 -0.465 0.000 1.045 305 T CA -0.666 61.284 62.100 -0.249 0.000 1.015 305 T CB 0.843 69.592 68.868 -0.199 0.000 1.103 305 T HN 0.300 nan 8.240 nan 0.000 0.496 306 F N 0.071 119.896 119.950 -0.208 0.000 2.601 306 F HA 0.575 5.101 4.527 -0.002 0.000 0.309 306 F C -2.701 172.952 175.800 -0.245 0.000 1.089 306 F CA -2.562 55.306 58.000 -0.220 0.000 0.940 306 F CB 2.289 41.154 39.000 -0.224 0.000 1.273 306 F HN 0.361 nan 8.300 nan 0.000 0.450 307 P HA 0.059 nan 4.420 nan 0.000 0.272 307 P C 0.592 177.712 177.300 -0.301 0.000 1.223 307 P CA -0.216 62.765 63.100 -0.197 0.000 0.784 307 P CB 0.797 32.354 31.700 -0.238 0.000 0.923 308 L N 4.074 125.071 121.223 -0.378 0.000 2.127 308 L HA -0.179 4.159 4.340 -0.002 0.000 0.211 308 L C 2.115 178.580 176.870 -0.675 0.000 1.089 308 L CA 1.751 56.314 54.840 -0.462 0.000 0.757 308 L CB -0.874 41.018 42.059 -0.278 0.000 0.899 308 L HN 0.319 nan 8.230 nan 0.000 0.434 309 R N -0.989 118.850 120.500 -1.102 0.000 2.285 309 R HA -0.054 4.284 4.340 -0.002 0.000 0.213 309 R C 0.353 176.306 176.300 -0.579 0.000 1.068 309 R CA 0.974 56.312 56.100 -1.271 0.000 1.004 309 R CB -0.558 28.605 30.300 -1.896 0.000 0.873 309 R HN 0.354 nan 8.270 nan 0.000 0.467 310 E N 0.904 120.840 120.200 -0.441 0.000 2.511 310 E HA 0.192 4.540 4.350 -0.002 0.000 0.214 310 E C 0.796 177.173 176.600 -0.372 0.000 1.062 310 E CA 0.141 56.373 56.400 -0.279 0.000 1.213 310 E CB 1.112 30.745 29.700 -0.112 0.000 1.214 310 E HN 0.405 nan 8.360 nan 0.000 0.441 311 A N 1.026 123.537 122.820 -0.515 0.000 1.933 311 A HA -0.137 4.181 4.320 -0.002 0.000 0.218 311 A C 2.302 179.579 177.584 -0.513 0.000 1.175 311 A CA 1.770 53.362 52.037 -0.742 0.000 0.628 311 A CB -0.183 18.011 19.000 -1.343 0.000 0.814 311 A HN 0.343 nan 8.150 nan 0.000 0.444 312 A N -0.096 122.603 122.820 -0.202 0.000 1.902 312 A HA 0.150 4.469 4.320 -0.002 0.000 0.217 312 A C 2.519 180.074 177.584 -0.049 0.000 1.181 312 A CA 2.114 54.193 52.037 0.070 0.000 0.623 312 A CB -1.042 18.041 19.000 0.138 0.000 0.818 312 A HN 1.068 nan 8.150 nan 0.000 0.443 313 A N -0.120 122.599 122.820 -0.167 0.000 1.902 313 A HA 0.149 4.468 4.320 -0.002 0.000 0.217 313 A C 2.512 179.784 177.584 -0.520 0.000 1.181 313 A CA 2.124 54.036 52.037 -0.208 0.000 0.623 313 A CB -1.060 17.866 19.000 -0.123 0.000 0.818 313 A HN 1.102 nan 8.150 nan 0.000 0.443 314 A N -0.971 121.259 122.820 -0.984 0.000 1.908 314 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 314 A C 2.038 179.500 177.584 -0.203 0.000 1.181 314 A CA 1.739 53.117 52.037 -1.098 0.000 0.627 314 A CB -1.016 17.501 19.000 -0.805 0.000 0.818 314 A HN 0.767 nan 8.150 nan 0.000 0.445 315 H N -0.702 118.253 119.070 -0.192 0.000 2.363 315 H HA -0.038 4.516 4.556 -0.002 0.000 0.301 315 H C 2.107 177.419 175.328 -0.027 0.000 1.074 315 H CA 1.364 57.393 56.048 -0.032 0.000 1.354 315 H CB 0.073 29.903 29.762 0.114 0.000 1.397 315 H HN 0.493 nan 8.280 nan 0.000 0.516 316 K N 0.442 120.903 120.400 0.102 0.000 2.026 316 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 316 K C 2.111 178.754 176.600 0.071 0.000 1.048 316 K CA 1.476 57.807 56.287 0.073 0.000 0.929 316 K CB -0.308 32.236 32.500 0.073 0.000 0.713 316 K HN 0.247 nan 8.250 nan 0.000 0.439 317 Y N 1.606 121.893 120.300 -0.023 0.000 2.128 317 Y HA -0.249 4.300 4.550 -0.002 0.000 0.284 317 Y C 2.276 178.188 175.900 0.020 0.000 1.154 317 Y CA 1.664 59.790 58.100 0.042 0.000 1.149 317 Y CB -0.269 38.291 38.460 0.166 0.000 0.976 317 Y HN -0.025 nan 8.280 nan 0.000 0.505 318 M N -0.140 119.329 119.600 -0.220 0.000 2.149 318 M HA -0.138 4.341 4.480 -0.002 0.000 0.261 318 M C 2.148 178.295 176.300 -0.254 0.000 1.064 318 M CA 2.224 57.345 55.300 -0.298 0.000 1.102 318 M CB -0.580 31.913 32.600 -0.177 0.000 1.369 318 M HN 0.417 nan 8.290 nan 0.000 0.408 319 G N -1.345 107.356 108.800 -0.165 0.000 2.471 319 G HA2 -0.027 3.931 3.960 -0.002 0.000 0.219 319 G HA3 -0.027 3.931 3.960 -0.002 0.000 0.219 319 G C 1.075 175.914 174.900 -0.102 0.000 1.125 319 G CA 0.696 45.730 45.100 -0.109 0.000 0.775 319 G HN 0.610 nan 8.290 nan 0.000 0.548 320 G N -0.200 108.520 108.800 -0.134 0.000 4.110 320 G HA2 0.372 4.331 3.960 -0.002 0.000 0.292 320 G HA3 0.372 4.331 3.960 -0.002 0.000 0.292 320 G C 0.528 175.349 174.900 -0.131 0.000 1.020 320 G CA -0.464 44.579 45.100 -0.094 0.000 0.808 320 G HN 0.589 nan 8.290 nan 0.000 0.474 321 R N -1.114 119.235 120.500 -0.252 0.000 2.541 321 R HA 0.597 4.935 4.340 -0.002 0.000 0.263 321 R C 0.453 176.677 176.300 -0.127 0.000 1.112 321 R CA -0.542 55.410 56.100 -0.247 0.000 1.170 321 R CB 0.827 30.793 30.300 -0.558 0.000 1.167 321 R HN 0.042 nan 8.270 nan 0.000 0.582 322 Q N -0.321 119.438 119.800 -0.069 0.000 2.423 322 Q HA 0.058 4.397 4.340 -0.002 0.000 0.231 322 Q C 0.097 176.082 176.000 -0.024 0.000 0.894 322 Q CA 0.623 56.408 55.803 -0.031 0.000 0.938 322 Q CB 0.983 29.719 28.738 -0.002 0.000 1.079 322 Q HN 0.849 nan 8.270 nan 0.000 0.552 323 T N -0.571 113.976 114.554 -0.013 0.000 2.766 323 T HA 0.231 4.580 4.350 -0.002 0.000 0.295 323 T C 0.865 175.540 174.700 -0.043 0.000 1.024 323 T CA -0.360 61.735 62.100 -0.008 0.000 1.018 323 T CB 0.769 69.659 68.868 0.036 0.000 1.002 323 T HN 0.190 nan 8.240 nan 0.000 0.532 324 I N -2.677 117.849 120.570 -0.075 0.000 4.240 324 I HA 0.468 4.636 4.170 -0.002 0.000 0.331 324 I C 1.036 177.080 176.117 -0.122 0.000 1.381 324 I CA -0.968 60.272 61.300 -0.100 0.000 1.136 324 I CB -0.666 37.262 38.000 -0.121 0.000 1.137 324 I HN 0.796 nan 8.210 nan 0.000 0.411 325 G N 0.886 109.621 108.800 -0.108 0.000 2.716 325 G HA2 0.342 4.301 3.960 -0.002 0.000 0.251 325 G HA3 0.342 4.301 3.960 -0.002 0.000 0.251 325 G C -0.136 174.736 174.900 -0.046 0.000 1.224 325 G CA -0.211 44.834 45.100 -0.091 0.000 0.891 325 G HN 0.285 nan 8.290 nan 0.000 0.561 326 S N -0.996 114.665 115.700 -0.065 0.000 2.572 326 S HA 0.241 4.709 4.470 -0.002 0.000 0.279 326 S C 0.260 174.850 174.600 -0.017 0.000 1.341 326 S CA 0.041 58.211 58.200 -0.050 0.000 1.043 326 S CB 0.534 63.682 63.200 -0.087 0.000 0.887 326 S HN 0.355 nan 8.310 nan 0.000 0.516 327 I N 2.766 123.346 120.570 0.017 0.000 2.362 327 I HA 0.384 4.553 4.170 -0.002 0.000 0.289 327 I C -0.826 175.297 176.117 0.010 0.000 0.994 327 I CA -0.594 60.757 61.300 0.085 0.000 1.158 327 I CB 1.451 39.558 38.000 0.178 0.000 1.315 327 I HN 0.211 nan 8.210 nan 0.000 0.451 328 V N 7.097 127.005 119.914 -0.010 0.000 2.604 328 V HA 0.459 4.578 4.120 -0.002 0.000 0.305 328 V C -0.015 176.039 176.094 -0.066 0.000 1.043 328 V CA -0.670 61.588 62.300 -0.070 0.000 0.888 328 V CB 2.236 33.994 31.823 -0.108 0.000 0.995 328 V HN 0.482 nan 8.190 nan 0.000 0.429 329 L N 5.072 126.208 121.223 -0.144 0.000 2.307 329 L HA 0.555 4.894 4.340 -0.002 0.000 0.282 329 L C -0.675 176.103 176.870 -0.153 0.000 1.051 329 L CA -0.507 54.220 54.840 -0.188 0.000 0.804 329 L CB 1.352 43.184 42.059 -0.378 0.000 1.197 329 L HN 0.425 nan 8.230 nan 0.000 0.431 330 L N 5.515 126.656 121.223 -0.137 0.000 2.264 330 L HA 0.287 4.626 4.340 -0.002 0.000 0.287 330 L C -1.298 175.510 176.870 -0.102 0.000 1.039 330 L CA -1.502 53.275 54.840 -0.105 0.000 0.829 330 L CB 1.308 43.309 42.059 -0.097 0.000 1.211 330 L HN 0.405 nan 8.230 nan 0.000 0.427 331 P HA -0.214 nan 4.420 nan 0.000 0.216 331 P C 0.772 178.119 177.300 0.079 0.000 1.153 331 P CA 1.340 64.451 63.100 0.019 0.000 0.858 331 P CB 0.359 32.084 31.700 0.042 0.000 0.789 332 Q N -1.149 118.674 119.800 0.038 0.000 2.319 332 Q HA 0.306 4.645 4.340 -0.002 0.000 0.202 332 Q C 1.038 177.047 176.000 0.015 0.000 0.896 332 Q CA -0.149 55.686 55.803 0.054 0.000 0.942 332 Q CB 0.239 28.997 28.738 0.033 0.000 1.083 332 Q HN 0.205 nan 8.270 nan 0.000 0.510 333 A N 0.000 122.795 122.820 -0.042 0.000 2.254 333 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 333 A CA 0.000 51.994 52.037 -0.072 0.000 0.836 333 A CB 0.000 18.942 19.000 -0.097 0.000 0.831 333 A HN 0.000 nan 8.150 nan 0.000 0.486