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 3huw_1_V DATA FIRST_RESID 1 DATA SEQUENCE MISVTDLRPG TKVKMDGGLW ECVEYQHQKL GRGGAKVVAK FKNLETGATV DATA SEQUENCE ERTFNSGEKL EDIYVETREL QYLYPEGEEM VFMDLETYEQ FAVPRSRVVG DATA SEQUENCE AEFFKEGMTA LGDMYEGQPI KVTPPTVVEL KVVDTPPGXX XXXXXXGSKP DATA SEQUENCE ATLETGAVVQ VPLFVEPGEV IKVDTRTGEY VGRA 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 I N -0.071 120.480 120.570 -0.032 0.000 2.499 2 I HA 0.725 4.895 4.170 -0.000 0.000 0.296 2 I C 0.922 177.021 176.117 -0.031 0.000 0.992 2 I CA -0.263 61.022 61.300 -0.025 0.000 1.297 2 I CB 1.510 39.495 38.000 -0.025 0.000 1.410 2 I HN 0.645 nan 8.210 nan 0.000 0.507 3 S N 4.528 120.219 115.700 -0.015 0.000 2.484 3 S HA 0.230 4.700 4.470 -0.000 0.000 0.256 3 S C 1.097 175.700 174.600 0.005 0.000 1.223 3 S CA 0.163 58.354 58.200 -0.014 0.000 1.002 3 S CB 0.950 64.159 63.200 0.014 0.000 1.043 3 S HN 0.820 nan 8.310 nan 0.000 0.517 4 V N -1.704 118.238 119.914 0.047 0.000 2.690 4 V HA 0.092 4.212 4.120 -0.000 0.000 0.240 4 V C 2.682 178.940 176.094 0.274 0.000 1.078 4 V CA 1.065 63.452 62.300 0.146 0.000 1.102 4 V CB -2.029 29.895 31.823 0.168 0.000 0.800 4 V HN 1.042 nan 8.190 nan 0.000 0.479 5 T N 0.888 115.580 114.554 0.231 0.000 2.882 5 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 5 T C 1.018 175.846 174.700 0.214 0.000 1.104 5 T CA 1.989 64.254 62.100 0.274 0.000 1.118 5 T CB -1.003 67.967 68.868 0.170 0.000 0.831 5 T HN 0.784 nan 8.240 nan 0.000 0.529 6 D N 0.370 120.842 120.400 0.120 0.000 2.525 6 D HA 0.280 4.920 4.640 -0.000 0.000 0.229 6 D C 0.370 176.636 176.300 -0.058 0.000 1.202 6 D CA -0.503 53.503 54.000 0.010 0.000 0.828 6 D CB -0.423 40.377 40.800 0.002 0.000 1.008 6 D HN 0.412 nan 8.370 nan 0.000 0.493 7 L N -0.226 120.957 121.223 -0.067 0.000 2.448 7 L HA 0.640 4.980 4.340 -0.000 0.000 0.258 7 L C 0.504 177.013 176.870 -0.601 0.000 1.104 7 L CA -0.952 53.783 54.840 -0.174 0.000 0.800 7 L CB 0.891 43.029 42.059 0.132 0.000 1.241 7 L HN -0.138 nan 8.230 nan 0.000 0.472 8 R N -0.170 120.079 120.500 -0.419 0.000 2.664 8 R HA 0.306 4.646 4.340 -0.000 0.000 0.260 8 R C -2.767 173.404 176.300 -0.214 0.000 1.062 8 R CA -1.676 54.182 56.100 -0.404 0.000 0.902 8 R CB 1.741 31.881 30.300 -0.266 0.000 1.258 8 R HN 0.283 nan 8.270 nan 0.000 0.465 9 P HA -0.022 nan 4.420 nan 0.000 0.267 9 P C 0.709 177.953 177.300 -0.093 0.000 1.201 9 P CA 1.272 64.311 63.100 -0.102 0.000 0.775 9 P CB 0.578 32.241 31.700 -0.062 0.000 0.854 10 G N 0.569 109.323 108.800 -0.077 0.000 2.336 10 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.233 10 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.233 10 G C 0.352 175.222 174.900 -0.051 0.000 1.053 10 G CA 0.274 45.342 45.100 -0.054 0.000 0.625 10 G HN 0.651 nan 8.290 nan 0.000 0.511 11 T N 2.597 117.109 114.554 -0.070 0.000 2.908 11 T HA 0.437 4.787 4.350 -0.000 0.000 0.301 11 T C 0.363 175.049 174.700 -0.023 0.000 1.019 11 T CA 0.751 62.819 62.100 -0.053 0.000 1.152 11 T CB 0.867 69.695 68.868 -0.067 0.000 0.966 11 T HN 0.437 nan 8.240 nan 0.000 0.540 12 K N 2.037 122.429 120.400 -0.013 0.000 2.138 12 K HA 0.752 5.072 4.320 -0.000 0.000 0.263 12 K C -0.619 175.987 176.600 0.010 0.000 0.965 12 K CA -0.653 55.642 56.287 0.013 0.000 0.868 12 K CB 2.009 34.498 32.500 -0.018 0.000 1.083 12 K HN 0.351 nan 8.250 nan 0.000 0.443 13 V N 1.133 121.098 119.914 0.085 0.000 3.188 13 V HA 0.461 4.581 4.120 -0.000 0.000 0.305 13 V C -1.696 174.470 176.094 0.120 0.000 1.232 13 V CA -0.973 61.369 62.300 0.069 0.000 1.043 13 V CB 2.232 34.123 31.823 0.112 0.000 1.068 13 V HN 0.723 nan 8.190 nan 0.000 0.439 14 K N 4.318 124.753 120.400 0.058 0.000 2.281 14 K HA 0.652 4.972 4.320 -0.000 0.000 0.272 14 K C -0.993 175.675 176.600 0.114 0.000 1.048 14 K CA -0.428 55.912 56.287 0.089 0.000 0.898 14 K CB 0.868 33.383 32.500 0.025 0.000 1.128 14 K HN 0.762 nan 8.250 nan 0.000 0.460 15 M N 3.175 122.927 119.600 0.254 0.000 2.395 15 M HA 0.182 4.662 4.480 -0.000 0.000 0.307 15 M C -0.868 175.573 176.300 0.235 0.000 1.091 15 M CA -0.488 54.865 55.300 0.089 0.000 0.919 15 M CB 2.051 34.475 32.600 -0.293 0.000 1.662 15 M HN 0.723 nan 8.290 nan 0.000 0.440 16 D N 2.307 122.764 120.400 0.094 0.000 2.708 16 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 16 D C 0.968 177.348 176.300 0.134 0.000 1.146 16 D CA 1.534 55.601 54.000 0.111 0.000 0.662 16 D CB -1.347 39.539 40.800 0.143 0.000 1.059 16 D HN 1.223 nan 8.370 nan 0.000 0.428 17 G N -1.246 107.614 108.800 0.100 0.000 2.270 17 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.268 17 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.268 17 G C 0.701 175.634 174.900 0.054 0.000 0.982 17 G CA 1.049 46.192 45.100 0.072 0.000 0.628 17 G HN 0.971 nan 8.290 nan 0.000 0.544 18 G N -0.891 107.970 108.800 0.101 0.000 2.491 18 G HA2 0.680 4.640 3.960 -0.000 0.000 0.327 18 G HA3 0.680 4.640 3.960 -0.000 0.000 0.327 18 G C -0.163 174.622 174.900 -0.192 0.000 1.189 18 G CA -1.004 44.047 45.100 -0.082 0.000 0.956 18 G HN 0.637 nan 8.290 nan 0.000 0.491 19 L N -0.110 120.826 121.223 -0.478 0.000 2.289 19 L HA 0.542 4.882 4.340 -0.000 0.000 0.285 19 L C -0.644 175.853 176.870 -0.621 0.000 1.049 19 L CA -0.588 53.995 54.840 -0.428 0.000 0.804 19 L CB 1.101 42.898 42.059 -0.435 0.000 1.195 19 L HN 0.593 nan 8.230 nan 0.000 0.428 20 W N 0.890 122.182 121.300 -0.014 0.000 3.698 20 W HA 0.625 5.285 4.660 -0.000 0.000 0.348 20 W C -0.381 176.185 176.519 0.079 0.000 1.157 20 W CA -0.431 56.971 57.345 0.096 0.000 0.951 20 W CB 0.811 30.438 29.460 0.278 0.000 1.671 20 W HN 0.323 nan 8.180 nan 0.000 0.615 21 E N 0.745 121.202 120.200 0.427 0.000 2.846 21 E HA 0.135 4.485 4.350 -0.000 0.000 0.363 21 E C -1.443 175.143 176.600 -0.024 0.000 0.933 21 E CA -0.489 55.997 56.400 0.144 0.000 0.766 21 E CB 0.790 30.532 29.700 0.070 0.000 1.404 21 E HN 0.584 nan 8.360 nan 0.000 0.408 22 C N 4.728 123.859 119.300 -0.282 0.000 2.523 22 C HA 0.179 4.639 4.460 -0.000 0.000 0.406 22 C C 1.620 176.454 174.990 -0.260 0.000 1.449 22 C CA 0.733 59.384 59.018 -0.612 0.000 1.588 22 C CB -0.593 26.839 27.740 -0.514 0.000 2.514 22 C HN 0.582 nan 8.230 nan 0.000 0.606 23 V N 3.020 122.807 119.914 -0.212 0.000 3.502 23 V HA 0.506 4.626 4.120 -0.000 0.000 0.288 23 V C 0.189 176.252 176.094 -0.051 0.000 1.461 23 V CA 0.507 62.758 62.300 -0.081 0.000 1.029 23 V CB -0.183 31.627 31.823 -0.021 0.000 0.843 23 V HN 0.867 nan 8.190 nan 0.000 0.438 24 E N 0.470 120.631 120.200 -0.066 0.000 2.291 24 E HA 0.437 4.787 4.350 -0.000 0.000 0.276 24 E C -2.240 174.390 176.600 0.049 0.000 0.896 24 E CA -0.240 56.160 56.400 -0.000 0.000 0.774 24 E CB 2.767 32.465 29.700 -0.002 0.000 1.227 24 E HN 0.468 nan 8.360 nan 0.000 0.413 25 Y N 1.757 122.022 120.300 -0.059 0.000 2.396 25 Y HA 0.287 4.837 4.550 -0.000 0.000 0.332 25 Y C -1.404 174.498 175.900 0.004 0.000 1.034 25 Y CA -0.382 57.699 58.100 -0.031 0.000 1.057 25 Y CB 1.866 40.301 38.460 -0.041 0.000 1.220 25 Y HN 0.482 nan 8.280 nan 0.000 0.440 26 Q N 5.637 125.251 119.800 -0.310 0.000 2.350 26 Q HA 0.191 4.531 4.340 -0.000 0.000 0.255 26 Q C -1.718 174.141 176.000 -0.235 0.000 0.951 26 Q CA -0.840 54.870 55.803 -0.155 0.000 0.751 26 Q CB 0.811 29.511 28.738 -0.064 0.000 1.296 26 Q HN 0.942 nan 8.270 nan 0.000 0.453 27 H N 2.653 121.583 119.070 -0.233 0.000 3.034 27 H HA 0.047 4.603 4.556 -0.000 0.000 0.324 27 H C -1.032 174.242 175.328 -0.091 0.000 1.015 27 H CA 1.035 56.992 56.048 -0.151 0.000 1.429 27 H CB 0.801 30.562 29.762 -0.002 0.000 1.429 27 H HN 0.539 nan 8.280 nan 0.000 0.585 28 Q N 4.628 124.127 119.800 -0.501 0.000 2.310 28 Q HA 0.239 4.579 4.340 -0.000 0.000 0.270 28 Q C -1.316 174.422 176.000 -0.436 0.000 1.025 28 Q CA -1.075 54.527 55.803 -0.335 0.000 0.772 28 Q CB 0.790 29.394 28.738 -0.222 0.000 1.253 28 Q HN 0.545 nan 8.270 nan 0.000 0.450 29 K N 5.334 125.590 120.400 -0.240 0.000 2.895 29 K HA 0.214 4.534 4.320 -0.000 0.000 0.191 29 K C -1.548 175.021 176.600 -0.052 0.000 1.117 29 K CA -0.361 55.841 56.287 -0.141 0.000 0.988 29 K CB 0.046 32.533 32.500 -0.020 0.000 1.181 29 K HN 0.593 nan 8.250 nan 0.000 0.598 30 L N -0.823 120.364 121.223 -0.060 0.000 2.352 30 L HA 0.879 5.219 4.340 -0.000 0.000 0.269 30 L C 0.761 177.614 176.870 -0.028 0.000 1.034 30 L CA -0.092 54.727 54.840 -0.035 0.000 0.806 30 L CB 0.784 42.820 42.059 -0.038 0.000 1.244 30 L HN 0.520 nan 8.230 nan 0.000 0.447 31 G N 1.604 110.393 108.800 -0.018 0.000 2.749 31 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.242 31 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.242 31 G C 0.438 175.332 174.900 -0.010 0.000 1.364 31 G CA 0.373 45.464 45.100 -0.014 0.000 0.888 31 G HN 1.263 nan 8.290 nan 0.000 0.566 32 R N 0.267 120.763 120.500 -0.008 0.000 2.317 32 R HA 0.368 4.708 4.340 -0.000 0.000 0.208 32 R C 1.384 177.681 176.300 -0.005 0.000 0.914 32 R CA 0.687 56.785 56.100 -0.003 0.000 1.060 32 R CB -0.241 30.058 30.300 -0.001 0.000 1.015 32 R HN 1.072 nan 8.270 nan 0.000 0.498 33 G N 0.725 109.518 108.800 -0.012 0.000 2.527 33 G HA2 0.276 4.236 3.960 -0.000 0.000 0.279 33 G HA3 0.276 4.236 3.960 -0.000 0.000 0.279 33 G C -0.155 174.737 174.900 -0.012 0.000 1.374 33 G CA -0.150 44.941 45.100 -0.015 0.000 1.053 33 G HN 0.300 nan 8.290 nan 0.000 0.539 34 G N -1.381 107.410 108.800 -0.014 0.000 2.476 34 G HA2 0.623 4.583 3.960 -0.000 0.000 0.269 34 G HA3 0.623 4.583 3.960 -0.000 0.000 0.269 34 G C 0.382 175.263 174.900 -0.031 0.000 1.195 34 G CA 0.366 45.462 45.100 -0.007 0.000 0.843 34 G HN 0.972 nan 8.290 nan 0.000 0.545 35 A N 0.932 123.739 122.820 -0.022 0.000 2.366 35 A HA 0.606 4.926 4.320 -0.000 0.000 0.250 35 A C 0.502 178.004 177.584 -0.136 0.000 1.099 35 A CA 0.239 52.206 52.037 -0.115 0.000 0.794 35 A CB 0.466 19.459 19.000 -0.012 0.000 1.056 35 A HN 0.628 nan 8.150 nan 0.000 0.499 36 K N -0.502 119.738 120.400 -0.266 0.000 2.502 36 K HA 0.549 4.869 4.320 -0.000 0.000 0.257 36 K C -1.941 174.528 176.600 -0.218 0.000 0.938 36 K CA -0.578 55.605 56.287 -0.174 0.000 0.819 36 K CB 2.529 34.934 32.500 -0.159 0.000 1.333 36 K HN 0.393 nan 8.250 nan 0.000 0.434 37 V N 3.403 123.254 119.914 -0.105 0.000 2.334 37 V HA 0.306 4.426 4.120 -0.000 0.000 0.281 37 V C -0.736 175.249 176.094 -0.181 0.000 1.016 37 V CA -0.772 61.439 62.300 -0.149 0.000 0.832 37 V CB 1.517 33.367 31.823 0.044 0.000 0.999 37 V HN 0.435 nan 8.190 nan 0.000 0.439 38 V N 5.326 125.084 119.914 -0.260 0.000 2.313 38 V HA 0.794 4.914 4.120 -0.000 0.000 0.278 38 V C 0.457 176.455 176.094 -0.160 0.000 1.017 38 V CA -0.217 61.953 62.300 -0.217 0.000 0.823 38 V CB 1.058 32.770 31.823 -0.185 0.000 1.010 38 V HN 0.935 nan 8.190 nan 0.000 0.443 39 A N 5.152 127.945 122.820 -0.043 0.000 2.347 39 A HA 0.950 5.270 4.320 -0.000 0.000 0.301 39 A C -0.452 177.213 177.584 0.135 0.000 1.163 39 A CA -0.856 51.215 52.037 0.056 0.000 0.860 39 A CB 1.730 20.814 19.000 0.140 0.000 1.367 39 A HN 0.640 nan 8.150 nan 0.000 0.461 40 K N -0.392 120.047 120.400 0.066 0.000 2.468 40 K HA 0.631 4.951 4.320 -0.000 0.000 0.252 40 K C -1.905 174.770 176.600 0.126 0.000 0.932 40 K CA -0.276 56.113 56.287 0.169 0.000 0.794 40 K CB 1.502 34.039 32.500 0.062 0.000 1.241 40 K HN 0.514 nan 8.250 nan 0.000 0.428 41 F N 0.874 120.836 119.950 0.020 0.000 2.679 41 F HA 0.584 5.111 4.527 -0.000 0.000 0.341 41 F C -0.181 175.786 175.800 0.279 0.000 1.095 41 F CA -0.887 57.188 58.000 0.126 0.000 1.004 41 F CB 1.444 40.452 39.000 0.013 0.000 1.388 41 F HN 0.072 nan 8.300 nan 0.000 0.505 42 K N 1.117 121.898 120.400 0.634 0.000 2.535 42 K HA 0.283 4.603 4.320 -0.000 0.000 0.251 42 K C -1.292 175.495 176.600 0.311 0.000 0.942 42 K CA -0.839 55.708 56.287 0.433 0.000 0.798 42 K CB 1.926 34.541 32.500 0.191 0.000 1.267 42 K HN 0.540 nan 8.250 nan 0.000 0.434 43 N N 2.710 121.366 118.700 -0.075 0.000 2.416 43 N HA 0.046 4.786 4.740 -0.000 0.000 0.246 43 N C 1.272 176.615 175.510 -0.277 0.000 1.260 43 N CA 0.228 52.922 53.050 -0.593 0.000 0.897 43 N CB 0.806 38.890 38.487 -0.671 0.000 1.110 43 N HN 0.490 nan 8.380 nan 0.000 0.439 44 L N 1.134 122.171 121.223 -0.309 0.000 2.131 44 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 44 L C 1.598 178.370 176.870 -0.163 0.000 1.087 44 L CA 1.059 55.787 54.840 -0.186 0.000 0.767 44 L CB -0.107 41.836 42.059 -0.192 0.000 0.917 44 L HN 0.514 nan 8.230 nan 0.000 0.441 45 E N -0.692 119.390 120.200 -0.196 0.000 2.057 45 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 45 E C 1.133 177.656 176.600 -0.129 0.000 0.959 45 E CA 0.701 57.013 56.400 -0.147 0.000 0.828 45 E CB -1.047 28.568 29.700 -0.142 0.000 0.800 45 E HN 0.285 nan 8.360 nan 0.000 0.460 46 T N -1.767 112.695 114.554 -0.153 0.000 2.828 46 T HA 0.427 4.777 4.350 -0.000 0.000 0.290 46 T C 1.325 175.968 174.700 -0.095 0.000 1.019 46 T CA -0.220 61.813 62.100 -0.111 0.000 1.031 46 T CB 1.447 70.248 68.868 -0.112 0.000 1.001 46 T HN 0.182 nan 8.240 nan 0.000 0.531 47 G N 0.066 108.839 108.800 -0.046 0.000 2.551 47 G HA2 0.375 4.335 3.960 -0.000 0.000 0.216 47 G HA3 0.375 4.335 3.960 -0.000 0.000 0.216 47 G C 0.830 175.746 174.900 0.026 0.000 1.137 47 G CA 0.095 45.188 45.100 -0.012 0.000 0.798 47 G HN 1.325 nan 8.290 nan 0.000 0.536 48 A N 0.741 123.576 122.820 0.024 0.000 2.611 48 A HA 0.349 4.669 4.320 -0.000 0.000 0.239 48 A C 1.034 178.754 177.584 0.226 0.000 0.995 48 A CA 1.250 53.345 52.037 0.097 0.000 0.813 48 A CB -0.367 18.681 19.000 0.081 0.000 0.880 48 A HN 0.912 nan 8.150 nan 0.000 0.481 49 T N -1.424 113.277 114.554 0.246 0.000 2.883 49 T HA 0.737 5.087 4.350 -0.000 0.000 0.284 49 T C -0.326 174.517 174.700 0.240 0.000 1.041 49 T CA -0.245 62.036 62.100 0.301 0.000 1.007 49 T CB 1.734 70.709 68.868 0.179 0.000 1.220 49 T HN 2.124 nan 8.240 nan 0.000 0.552 50 V N 0.719 120.720 119.914 0.144 0.000 2.923 50 V HA 0.328 4.448 4.120 -0.000 0.000 0.261 50 V C -0.955 175.117 176.094 -0.037 0.000 1.271 50 V CA -0.578 61.709 62.300 -0.022 0.000 0.932 50 V CB 1.093 32.798 31.823 -0.197 0.000 1.083 50 V HN 1.241 nan 8.190 nan 0.000 0.481 51 E N 6.856 127.051 120.200 -0.008 0.000 2.338 51 E HA 0.649 4.999 4.350 -0.000 0.000 0.272 51 E C -0.123 176.404 176.600 -0.123 0.000 1.029 51 E CA -0.229 56.170 56.400 -0.001 0.000 0.872 51 E CB 0.889 30.578 29.700 -0.018 0.000 1.015 51 E HN 0.721 nan 8.360 nan 0.000 0.417 52 R N 2.139 122.537 120.500 -0.171 0.000 2.831 52 R HA 0.531 4.871 4.340 -0.000 0.000 0.266 52 R C -1.126 174.805 176.300 -0.615 0.000 1.051 52 R CA -0.946 54.901 56.100 -0.422 0.000 0.943 52 R CB 2.367 32.319 30.300 -0.579 0.000 1.228 52 R HN 0.500 nan 8.270 nan 0.000 0.467 53 T N 0.962 115.000 114.554 -0.860 0.000 2.900 53 T HA 0.698 5.048 4.350 -0.000 0.000 0.295 53 T C -1.434 172.667 174.700 -0.998 0.000 1.044 53 T CA -0.513 61.114 62.100 -0.789 0.000 0.995 53 T CB 0.973 69.615 68.868 -0.377 0.000 1.072 53 T HN 0.253 nan 8.240 nan 0.000 0.473 54 F N 0.842 120.755 119.950 -0.061 0.000 2.613 54 F HA 0.515 5.042 4.527 -0.000 0.000 0.314 54 F C 0.493 176.265 175.800 -0.048 0.000 1.075 54 F CA -1.323 56.649 58.000 -0.047 0.000 0.945 54 F CB 1.305 40.293 39.000 -0.021 0.000 1.310 54 F HN 0.318 nan 8.300 nan 0.000 0.467 55 N N -0.045 118.752 118.700 0.161 0.000 2.322 55 N HA 0.109 4.849 4.740 -0.000 0.000 0.270 55 N C 1.197 176.761 175.510 0.089 0.000 1.286 55 N CA 0.613 53.708 53.050 0.074 0.000 0.948 55 N CB 0.805 39.322 38.487 0.049 0.000 1.164 55 N HN 0.716 nan 8.380 nan 0.000 0.551 56 S N -1.055 114.682 115.700 0.063 0.000 2.368 56 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 56 S C 1.764 176.405 174.600 0.069 0.000 1.029 56 S CA 1.143 59.392 58.200 0.081 0.000 0.988 56 S CB -0.871 62.374 63.200 0.076 0.000 0.838 56 S HN 0.650 nan 8.310 nan 0.000 0.462 57 G N 1.453 110.282 108.800 0.049 0.000 2.770 57 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.212 57 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.212 57 G C 0.031 174.942 174.900 0.020 0.000 1.357 57 G CA 0.095 45.214 45.100 0.032 0.000 0.837 57 G HN 0.610 nan 8.290 nan 0.000 0.610 58 E N 0.874 121.081 120.200 0.012 0.000 2.396 58 E HA -0.142 4.208 4.350 -0.000 0.000 0.348 58 E C -0.164 176.392 176.600 -0.073 0.000 0.669 58 E CA 0.757 57.141 56.400 -0.027 0.000 1.277 58 E CB 0.102 29.795 29.700 -0.012 0.000 0.570 58 E HN 0.327 nan 8.360 nan 0.000 0.433 59 K N 2.964 123.317 120.400 -0.079 0.000 2.095 59 K HA 0.288 4.608 4.320 -0.000 0.000 0.252 59 K C 0.684 177.198 176.600 -0.144 0.000 0.977 59 K CA -0.895 55.340 56.287 -0.087 0.000 0.900 59 K CB 1.240 33.711 32.500 -0.048 0.000 1.060 59 K HN 0.310 nan 8.250 nan 0.000 0.449 60 L N 0.613 121.752 121.223 -0.140 0.000 2.435 60 L HA 0.106 4.446 4.340 -0.000 0.000 0.195 60 L C 0.131 176.945 176.870 -0.093 0.000 1.072 60 L CA 1.128 55.870 54.840 -0.163 0.000 0.833 60 L CB -0.273 41.681 42.059 -0.175 0.000 1.081 60 L HN 0.958 nan 8.230 nan 0.000 0.485 61 E N 2.026 122.186 120.200 -0.066 0.000 5.832 61 E HA -0.104 4.246 4.350 -0.000 0.000 0.202 61 E C -0.790 175.762 176.600 -0.080 0.000 1.082 61 E CA -0.093 56.273 56.400 -0.056 0.000 1.355 61 E CB -0.748 28.930 29.700 -0.037 0.000 0.981 61 E HN 0.510 nan 8.360 nan 0.000 0.367 62 D N 3.147 123.486 120.400 -0.101 0.000 2.449 62 D HA 0.174 4.814 4.640 -0.000 0.000 0.236 62 D C 1.049 177.153 176.300 -0.328 0.000 1.149 62 D CA 0.637 54.545 54.000 -0.153 0.000 0.878 62 D CB 0.767 41.490 40.800 -0.127 0.000 1.198 62 D HN 0.465 nan 8.370 nan 0.000 0.446 63 I N -2.389 117.981 120.570 -0.333 0.000 3.023 63 I HA 0.483 4.653 4.170 -0.000 0.000 0.312 63 I C -1.012 174.842 176.117 -0.438 0.000 1.056 63 I CA -1.432 59.568 61.300 -0.499 0.000 1.033 63 I CB 1.824 39.689 38.000 -0.224 0.000 1.233 63 I HN 0.185 nan 8.210 nan 0.000 0.462 64 Y N 2.553 122.963 120.300 0.182 0.000 2.836 64 Y HA 0.593 5.143 4.550 -0.000 0.000 0.359 64 Y C -0.327 175.683 175.900 0.183 0.000 1.060 64 Y CA -1.381 56.801 58.100 0.137 0.000 1.161 64 Y CB 0.086 38.608 38.460 0.102 0.000 1.225 64 Y HN 0.220 nan 8.280 nan 0.000 0.621 65 V N 2.510 122.560 119.914 0.227 0.000 2.180 65 V HA 0.182 4.302 4.120 -0.000 0.000 0.265 65 V C 0.130 176.274 176.094 0.084 0.000 1.214 65 V CA -0.651 61.749 62.300 0.168 0.000 1.130 65 V CB -0.444 31.395 31.823 0.027 0.000 1.266 65 V HN 0.608 nan 8.190 nan 0.000 0.473 66 E N 1.137 121.393 120.200 0.094 0.000 2.373 66 E HA 0.277 4.627 4.350 -0.000 0.000 0.263 66 E C 0.014 176.621 176.600 0.012 0.000 1.073 66 E CA -0.133 56.295 56.400 0.047 0.000 0.894 66 E CB 0.870 30.602 29.700 0.053 0.000 1.008 66 E HN 0.317 nan 8.360 nan 0.000 0.420 67 T N 3.184 117.735 114.554 -0.005 0.000 3.042 67 T HA 0.229 4.579 4.350 -0.000 0.000 0.356 67 T C -0.118 174.566 174.700 -0.028 0.000 1.233 67 T CA -0.503 61.580 62.100 -0.029 0.000 1.038 67 T CB 0.141 68.989 68.868 -0.033 0.000 1.089 67 T HN 0.257 nan 8.240 nan 0.000 0.531 68 R N 1.439 121.920 120.500 -0.032 0.000 2.652 68 R HA 0.442 4.782 4.340 -0.000 0.000 0.272 68 R C 0.414 176.698 176.300 -0.027 0.000 1.162 68 R CA -0.711 55.378 56.100 -0.018 0.000 1.199 68 R CB 0.774 31.076 30.300 0.004 0.000 1.166 68 R HN 0.470 nan 8.270 nan 0.000 0.597 69 E N 1.284 121.480 120.200 -0.007 0.000 2.145 69 E HA 0.216 4.566 4.350 -0.000 0.000 0.270 69 E C -0.744 175.875 176.600 0.032 0.000 0.906 69 E CA -0.326 56.072 56.400 -0.003 0.000 0.761 69 E CB 0.788 30.493 29.700 0.008 0.000 1.116 69 E HN 0.323 nan 8.360 nan 0.000 0.408 70 L N 2.758 123.991 121.223 0.016 0.000 2.657 70 L HA 0.473 4.813 4.340 -0.000 0.000 0.240 70 L C -0.003 176.976 176.870 0.181 0.000 1.151 70 L CA -0.666 54.238 54.840 0.106 0.000 0.831 70 L CB 1.173 43.246 42.059 0.023 0.000 1.539 70 L HN 0.594 nan 8.230 nan 0.000 0.511 71 Q N -0.317 119.697 119.800 0.356 0.000 2.295 71 Q HA 0.233 4.573 4.340 -0.000 0.000 0.268 71 Q C -1.672 174.720 176.000 0.652 0.000 1.010 71 Q CA -0.688 55.375 55.803 0.433 0.000 0.856 71 Q CB 1.847 30.768 28.738 0.304 0.000 1.349 71 Q HN 0.368 nan 8.270 nan 0.000 0.412 72 Y N 4.048 124.703 120.300 0.591 0.000 2.497 72 Y HA 0.119 4.669 4.550 -0.000 0.000 0.334 72 Y C -0.116 175.864 175.900 0.134 0.000 1.199 72 Y CA 0.547 58.826 58.100 0.299 0.000 1.425 72 Y CB 0.572 39.257 38.460 0.376 0.000 1.291 72 Y HN 0.789 nan 8.280 nan 0.000 0.562 73 L N 4.183 125.718 121.223 0.519 0.000 2.862 73 L HA 0.201 4.540 4.340 -0.000 0.000 0.169 73 L C -1.108 175.917 176.870 0.259 0.000 1.164 73 L CA -0.195 54.827 54.840 0.302 0.000 0.858 73 L CB 0.352 42.589 42.059 0.296 0.000 1.329 73 L HN 0.616 nan 8.230 nan 0.000 0.514 74 Y N -2.474 117.892 120.300 0.110 0.000 2.624 74 Y HA 0.694 5.244 4.550 -0.000 0.000 0.334 74 Y C -3.174 172.817 175.900 0.152 0.000 1.155 74 Y CA -2.883 55.224 58.100 0.012 0.000 1.046 74 Y CB 0.004 38.455 38.460 -0.014 0.000 1.316 74 Y HN -0.176 nan 8.280 nan 0.000 0.457 75 P HA 0.344 nan 4.420 nan 0.000 0.277 75 P C -1.184 176.185 177.300 0.114 0.000 1.271 75 P CA -0.209 62.966 63.100 0.126 0.000 0.795 75 P CB 0.789 32.559 31.700 0.117 0.000 1.101 76 E N 0.029 120.256 120.200 0.044 0.000 3.337 76 E HA 0.342 4.692 4.350 -0.000 0.000 0.344 76 E C -0.094 176.511 176.600 0.009 0.000 1.073 76 E CA 0.172 56.605 56.400 0.055 0.000 0.873 76 E CB 0.088 29.817 29.700 0.048 0.000 1.231 76 E HN 0.667 nan 8.360 nan 0.000 0.474 77 G N 4.387 113.199 108.800 0.021 0.000 2.574 77 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.282 77 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.282 77 G C 0.128 175.025 174.900 -0.004 0.000 1.257 77 G CA 0.443 45.547 45.100 0.006 0.000 0.956 77 G HN 0.555 nan 8.290 nan 0.000 0.560 78 E N 2.311 122.502 120.200 -0.014 0.000 2.336 78 E HA 0.293 4.643 4.350 -0.000 0.000 0.214 78 E C 0.767 177.341 176.600 -0.043 0.000 1.144 78 E CA 0.398 56.785 56.400 -0.022 0.000 1.294 78 E CB 0.146 29.834 29.700 -0.019 0.000 1.263 78 E HN 0.576 nan 8.360 nan 0.000 0.439 79 E N 0.329 120.496 120.200 -0.056 0.000 2.423 79 E HA 0.587 4.937 4.350 -0.000 0.000 0.269 79 E C -0.158 176.356 176.600 -0.144 0.000 0.948 79 E CA -0.809 55.533 56.400 -0.097 0.000 0.802 79 E CB 1.948 31.595 29.700 -0.090 0.000 1.339 79 E HN 0.000 nan 8.360 nan 0.000 0.445 80 M N -0.585 118.858 119.600 -0.261 0.000 2.484 80 M HA 0.593 5.073 4.480 -0.000 0.000 0.289 80 M C -1.273 174.611 176.300 -0.693 0.000 1.206 80 M CA -1.115 53.920 55.300 -0.442 0.000 0.892 80 M CB 1.726 33.949 32.600 -0.628 0.000 1.712 80 M HN 0.113 nan 8.290 nan 0.000 0.462 81 V N 2.231 121.707 119.914 -0.730 0.000 2.547 81 V HA 0.658 4.778 4.120 -0.000 0.000 0.299 81 V C -0.748 174.885 176.094 -0.769 0.000 1.040 81 V CA -0.261 61.650 62.300 -0.647 0.000 0.913 81 V CB 1.487 32.981 31.823 -0.548 0.000 0.992 81 V HN 0.805 nan 8.190 nan 0.000 0.449 82 F N 2.409 122.351 119.950 -0.014 0.000 2.746 82 F HA 0.807 5.334 4.527 -0.000 0.000 0.378 82 F C 0.049 175.947 175.800 0.163 0.000 1.165 82 F CA -0.972 57.086 58.000 0.096 0.000 1.089 82 F CB 1.738 40.790 39.000 0.086 0.000 1.439 82 F HN 0.435 nan 8.300 nan 0.000 0.516 83 M N 0.943 120.813 119.600 0.451 0.000 2.365 83 M HA 0.300 4.780 4.480 -0.000 0.000 0.288 83 M C -2.317 174.158 176.300 0.292 0.000 1.152 83 M CA -0.623 54.859 55.300 0.305 0.000 0.948 83 M CB 2.019 34.769 32.600 0.249 0.000 1.729 83 M HN 0.588 nan 8.290 nan 0.000 0.487 84 D N 3.990 124.531 120.400 0.236 0.000 2.374 84 D HA 0.244 4.884 4.640 -0.000 0.000 0.240 84 D C 0.769 177.062 176.300 -0.012 0.000 1.229 84 D CA 0.013 54.102 54.000 0.148 0.000 0.895 84 D CB 0.446 41.346 40.800 0.167 0.000 1.046 84 D HN 0.712 nan 8.370 nan 0.000 0.498 85 L N 2.695 123.942 121.223 0.040 0.000 2.757 85 L HA -0.131 4.209 4.340 -0.000 0.000 0.243 85 L C 1.627 178.321 176.870 -0.292 0.000 1.182 85 L CA 0.629 55.488 54.840 0.031 0.000 0.851 85 L CB -0.252 41.877 42.059 0.116 0.000 0.989 85 L HN 0.471 nan 8.230 nan 0.000 0.457 86 E N -0.272 119.689 120.200 -0.398 0.000 2.098 86 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 86 E C 1.923 178.091 176.600 -0.720 0.000 0.955 86 E CA 1.213 57.359 56.400 -0.424 0.000 0.936 86 E CB 0.042 29.636 29.700 -0.177 0.000 1.054 86 E HN 0.186 nan 8.360 nan 0.000 0.482 87 T N -1.722 112.568 114.554 -0.440 0.000 3.144 87 T HA 0.025 4.375 4.350 -0.000 0.000 0.249 87 T C -0.256 174.311 174.700 -0.221 0.000 1.089 87 T CA -0.012 61.905 62.100 -0.305 0.000 0.989 87 T CB -0.498 68.303 68.868 -0.112 0.000 0.992 87 T HN 0.331 nan 8.240 nan 0.000 0.540 88 Y N 1.960 122.268 120.300 0.014 0.000 3.617 88 Y HA -0.233 4.317 4.550 -0.000 0.000 0.215 88 Y C 0.675 176.538 175.900 -0.061 0.000 1.178 88 Y CA 0.118 58.218 58.100 0.001 0.000 1.517 88 Y CB -2.714 35.751 38.460 0.008 0.000 1.457 88 Y HN 0.636 nan 8.280 nan 0.000 0.615 89 E N 0.539 120.693 120.200 -0.076 0.000 2.369 89 E HA 0.287 4.637 4.350 -0.000 0.000 0.255 89 E C -0.251 176.126 176.600 -0.373 0.000 1.172 89 E CA -0.731 55.513 56.400 -0.260 0.000 0.932 89 E CB 0.928 30.361 29.700 -0.445 0.000 1.040 89 E HN 0.494 nan 8.360 nan 0.000 0.454 90 Q N 0.545 120.086 119.800 -0.431 0.000 2.333 90 Q HA 0.378 4.718 4.340 -0.000 0.000 0.265 90 Q C -1.744 174.017 176.000 -0.399 0.000 0.989 90 Q CA -0.400 55.223 55.803 -0.300 0.000 0.842 90 Q CB 0.828 29.495 28.738 -0.118 0.000 1.262 90 Q HN 0.366 nan 8.270 nan 0.000 0.451 91 F N 1.676 121.651 119.950 0.043 0.000 2.427 91 F HA 0.567 5.094 4.527 -0.000 0.000 0.348 91 F C 0.121 175.920 175.800 -0.003 0.000 1.125 91 F CA -1.026 56.997 58.000 0.038 0.000 0.989 91 F CB 1.759 40.810 39.000 0.085 0.000 1.165 91 F HN 0.558 nan 8.300 nan 0.000 0.442 92 A N 4.184 127.091 122.820 0.145 0.000 2.774 92 A HA 0.596 4.916 4.320 -0.000 0.000 0.326 92 A C -0.556 177.047 177.584 0.032 0.000 1.478 92 A CA -0.486 51.559 52.037 0.014 0.000 1.099 92 A CB -0.510 18.478 19.000 -0.021 0.000 1.148 92 A HN 0.515 nan 8.150 nan 0.000 0.519 93 V N 4.291 124.229 119.914 0.041 0.000 2.461 93 V HA 0.205 4.325 4.120 -0.000 0.000 0.275 93 V C -2.225 173.849 176.094 -0.033 0.000 1.047 93 V CA -1.469 60.852 62.300 0.035 0.000 0.955 93 V CB 1.223 33.118 31.823 0.119 0.000 0.988 93 V HN 0.623 nan 8.190 nan 0.000 0.471 94 P HA 0.211 nan 4.420 nan 0.000 0.271 94 P C 0.892 178.151 177.300 -0.068 0.000 1.233 94 P CA -0.143 62.927 63.100 -0.050 0.000 0.764 94 P CB 0.414 32.093 31.700 -0.036 0.000 0.825 95 R N 2.053 122.503 120.500 -0.083 0.000 2.246 95 R HA -0.282 4.058 4.340 -0.000 0.000 0.266 95 R C 2.088 178.329 176.300 -0.099 0.000 1.163 95 R CA 2.536 58.576 56.100 -0.101 0.000 0.992 95 R CB -1.160 29.090 30.300 -0.084 0.000 0.895 95 R HN 0.629 nan 8.270 nan 0.000 0.465 96 S N 0.657 116.311 115.700 -0.076 0.000 2.348 96 S HA -0.166 4.304 4.470 -0.000 0.000 0.221 96 S C 1.699 176.250 174.600 -0.082 0.000 1.033 96 S CA 0.988 59.145 58.200 -0.072 0.000 1.010 96 S CB -0.306 62.861 63.200 -0.055 0.000 0.891 96 S HN 0.354 nan 8.310 nan 0.000 0.442 97 R N 0.802 121.255 120.500 -0.079 0.000 2.343 97 R HA 0.221 4.561 4.340 -0.000 0.000 0.202 97 R C -0.634 175.598 176.300 -0.114 0.000 1.023 97 R CA 0.103 56.151 56.100 -0.088 0.000 1.084 97 R CB -0.200 30.055 30.300 -0.076 0.000 0.956 97 R HN 0.274 nan 8.270 nan 0.000 0.478 98 V N 1.884 121.718 119.914 -0.133 0.000 2.266 98 V HA 0.120 4.240 4.120 -0.000 0.000 0.271 98 V C 0.152 176.137 176.094 -0.182 0.000 1.032 98 V CA -0.722 61.460 62.300 -0.195 0.000 0.806 98 V CB 1.444 33.116 31.823 -0.251 0.000 1.052 98 V HN -0.090 nan 8.190 nan 0.000 0.449 99 V N 4.313 124.159 119.914 -0.113 0.000 2.584 99 V HA 0.213 4.333 4.120 -0.000 0.000 0.303 99 V C 1.503 177.585 176.094 -0.020 0.000 1.035 99 V CA 1.297 63.562 62.300 -0.059 0.000 1.172 99 V CB 0.371 32.183 31.823 -0.017 0.000 0.896 99 V HN 1.226 nan 8.190 nan 0.000 0.486 100 G N 4.422 113.169 108.800 -0.089 0.000 2.371 100 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.299 100 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.299 100 G C 0.950 175.807 174.900 -0.071 0.000 1.014 100 G CA 0.487 45.499 45.100 -0.146 0.000 1.097 100 G HN 1.481 nan 8.290 nan 0.000 0.512 101 A N -0.628 122.036 122.820 -0.260 0.000 1.978 101 A HA 0.192 4.511 4.320 -0.000 0.000 0.220 101 A C 1.637 179.142 177.584 -0.132 0.000 1.170 101 A CA 2.063 53.856 52.037 -0.407 0.000 0.636 101 A CB -0.122 18.691 19.000 -0.312 0.000 0.810 101 A HN 0.795 nan 8.150 nan 0.000 0.448 102 E N -2.144 117.939 120.200 -0.194 0.000 2.620 102 E HA 0.381 4.731 4.350 -0.000 0.000 0.255 102 E C 0.298 176.970 176.600 0.120 0.000 1.346 102 E CA -0.697 55.656 56.400 -0.078 0.000 1.013 102 E CB -0.311 29.179 29.700 -0.350 0.000 1.131 102 E HN 0.227 nan 8.360 nan 0.000 0.608 103 F N -3.299 116.774 119.950 0.205 0.000 3.087 103 F HA -0.263 4.264 4.527 -0.000 0.000 0.286 103 F C 0.359 176.309 175.800 0.250 0.000 0.810 103 F CA 0.043 58.154 58.000 0.186 0.000 1.024 103 F CB -2.587 36.502 39.000 0.148 0.000 1.278 103 F HN 0.294 nan 8.300 nan 0.000 0.433 104 F N -0.039 120.067 119.950 0.260 0.000 2.465 104 F HA 0.645 5.172 4.527 -0.000 0.000 0.200 104 F C 0.783 176.718 175.800 0.225 0.000 0.882 104 F CA -0.085 58.066 58.000 0.251 0.000 1.036 104 F CB 0.338 39.532 39.000 0.324 0.000 2.209 104 F HN -0.149 nan 8.300 nan 0.000 0.669 105 K N 0.140 120.846 120.400 0.509 0.000 2.633 105 K HA 0.081 4.401 4.320 -0.000 0.000 0.268 105 K C -1.820 174.802 176.600 0.038 0.000 1.005 105 K CA -0.455 55.952 56.287 0.200 0.000 0.976 105 K CB 0.841 33.408 32.500 0.111 0.000 1.372 105 K HN 0.329 nan 8.250 nan 0.000 0.420 106 E N 1.713 121.732 120.200 -0.302 0.000 1.896 106 E HA 0.186 4.536 4.350 -0.000 0.000 0.276 106 E C 0.796 177.285 176.600 -0.185 0.000 1.171 106 E CA 1.222 57.245 56.400 -0.629 0.000 1.118 106 E CB 0.366 29.788 29.700 -0.463 0.000 1.077 106 E HN 0.766 nan 8.360 nan 0.000 0.452 107 G N 1.602 110.408 108.800 0.010 0.000 3.288 107 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 107 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 107 G C -0.047 174.948 174.900 0.158 0.000 0.944 107 G CA -0.687 44.475 45.100 0.104 0.000 0.854 107 G HN 0.319 nan 8.290 nan 0.000 0.632 108 M N 3.063 122.789 119.600 0.210 0.000 2.274 108 M HA 0.623 5.103 4.480 -0.000 0.000 0.344 108 M C 0.843 177.254 176.300 0.184 0.000 1.161 108 M CA -0.128 55.254 55.300 0.136 0.000 1.126 108 M CB 1.051 33.661 32.600 0.016 0.000 1.522 108 M HN 0.302 nan 8.290 nan 0.000 0.461 109 T N 2.136 116.744 114.554 0.089 0.000 2.744 109 T HA 0.856 5.206 4.350 -0.000 0.000 0.291 109 T C -0.342 174.364 174.700 0.010 0.000 0.957 109 T CA -0.657 61.498 62.100 0.092 0.000 1.002 109 T CB 0.671 69.580 68.868 0.070 0.000 0.919 109 T HN 0.788 nan 8.240 nan 0.000 0.468 110 A N 3.481 126.313 122.820 0.021 0.000 2.486 110 A HA 0.916 5.236 4.320 -0.000 0.000 0.277 110 A C -1.091 176.454 177.584 -0.065 0.000 1.282 110 A CA -1.181 50.830 52.037 -0.043 0.000 0.784 110 A CB 1.120 20.129 19.000 0.015 0.000 1.350 110 A HN 0.826 nan 8.150 nan 0.000 0.454 111 L N -0.276 120.897 121.223 -0.083 0.000 2.346 111 L HA 0.715 5.054 4.340 -0.000 0.000 0.274 111 L C 0.284 177.062 176.870 -0.154 0.000 1.007 111 L CA -0.439 54.342 54.840 -0.098 0.000 0.818 111 L CB 2.350 44.371 42.059 -0.063 0.000 1.284 111 L HN 0.887 nan 8.230 nan 0.000 0.424 112 G N 0.267 108.968 108.800 -0.165 0.000 2.638 112 G HA2 0.474 4.434 3.960 -0.000 0.000 0.302 112 G HA3 0.474 4.434 3.960 -0.000 0.000 0.302 112 G C -1.627 173.179 174.900 -0.157 0.000 1.365 112 G CA -0.443 44.535 45.100 -0.204 0.000 0.987 112 G HN 0.511 nan 8.290 nan 0.000 0.495 113 D N 2.545 122.861 120.400 -0.139 0.000 2.483 113 D HA 0.240 4.880 4.640 -0.000 0.000 0.220 113 D C 0.700 176.952 176.300 -0.081 0.000 1.173 113 D CA -0.243 53.703 54.000 -0.090 0.000 0.964 113 D CB 0.565 41.319 40.800 -0.076 0.000 1.046 113 D HN 0.028 nan 8.370 nan 0.000 0.517 114 M N 2.215 121.759 119.600 -0.093 0.000 2.427 114 M HA 0.025 4.505 4.480 -0.000 0.000 0.345 114 M C -0.554 175.788 176.300 0.070 0.000 1.653 114 M CA -0.076 55.168 55.300 -0.094 0.000 1.138 114 M CB -0.793 31.747 32.600 -0.099 0.000 1.995 114 M HN 0.295 nan 8.290 nan 0.000 0.459 115 Y N 3.700 123.957 120.300 -0.072 0.000 2.686 115 Y HA 0.319 4.869 4.550 -0.000 0.000 0.331 115 Y C -0.142 175.765 175.900 0.011 0.000 0.996 115 Y CA -0.937 57.163 58.100 0.000 0.000 1.293 115 Y CB 0.281 38.737 38.460 -0.007 0.000 1.092 115 Y HN 0.909 nan 8.280 nan 0.000 0.524 116 E N 3.281 123.315 120.200 -0.276 0.000 2.468 116 E HA -0.189 4.161 4.350 -0.000 0.000 0.264 116 E C 0.844 177.369 176.600 -0.124 0.000 1.069 116 E CA 0.626 56.846 56.400 -0.300 0.000 0.768 116 E CB -1.440 27.954 29.700 -0.511 0.000 1.332 116 E HN 1.205 nan 8.360 nan 0.000 0.398 117 G N 0.655 109.437 108.800 -0.031 0.000 2.273 117 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.280 117 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.280 117 G C -0.167 174.815 174.900 0.136 0.000 1.047 117 G CA 0.706 45.887 45.100 0.135 0.000 0.869 117 G HN 0.212 nan 8.290 nan 0.000 0.502 118 Q N -1.009 118.722 119.800 -0.114 0.000 2.444 118 Q HA 0.262 4.602 4.340 -0.000 0.000 0.239 118 Q C -2.880 172.995 176.000 -0.209 0.000 0.853 118 Q CA -1.507 54.214 55.803 -0.137 0.000 0.856 118 Q CB 2.413 31.141 28.738 -0.016 0.000 1.413 118 Q HN 0.202 nan 8.270 nan 0.000 0.437 119 P HA 0.103 nan 4.420 nan 0.000 0.265 119 P C 0.641 177.856 177.300 -0.141 0.000 1.193 119 P CA 0.254 63.188 63.100 -0.277 0.000 0.765 119 P CB 0.435 31.922 31.700 -0.355 0.000 0.823 120 I N -0.295 120.210 120.570 -0.108 0.000 4.081 120 I HA 0.411 4.581 4.170 -0.000 0.000 0.333 120 I C 0.122 176.178 176.117 -0.102 0.000 1.413 120 I CA 0.032 61.284 61.300 -0.081 0.000 1.110 120 I CB 0.298 38.266 38.000 -0.054 0.000 1.082 120 I HN 0.096 nan 8.210 nan 0.000 0.402 121 K N 1.820 122.145 120.400 -0.125 0.000 2.606 121 K HA 0.409 4.729 4.320 -0.000 0.000 0.259 121 K C -2.131 174.375 176.600 -0.157 0.000 1.001 121 K CA -0.354 55.860 56.287 -0.122 0.000 0.881 121 K CB 2.983 35.423 32.500 -0.101 0.000 1.288 121 K HN -0.018 nan 8.250 nan 0.000 0.452 122 V N 4.059 123.869 119.914 -0.175 0.000 2.325 122 V HA 0.298 4.418 4.120 -0.000 0.000 0.280 122 V C -0.137 175.906 176.094 -0.085 0.000 1.016 122 V CA -0.525 61.630 62.300 -0.241 0.000 0.818 122 V CB 1.319 32.855 31.823 -0.478 0.000 1.019 122 V HN 0.847 nan 8.190 nan 0.000 0.434 123 T N 4.366 118.906 114.554 -0.023 0.000 2.859 123 T HA 0.706 5.055 4.350 -0.000 0.000 0.281 123 T C -2.442 172.306 174.700 0.080 0.000 1.005 123 T CA -1.984 60.157 62.100 0.069 0.000 1.025 123 T CB 2.762 71.638 68.868 0.012 0.000 0.977 123 T HN 0.417 nan 8.240 nan 0.000 0.458 124 P HA 0.586 nan 4.420 nan 0.000 0.332 124 P C -2.881 174.364 177.300 -0.092 0.000 1.298 124 P CA -1.654 61.332 63.100 -0.189 0.000 0.755 124 P CB -0.377 31.038 31.700 -0.476 0.000 1.465 125 P HA 0.274 nan 4.420 nan 0.000 0.287 125 P C -0.661 176.623 177.300 -0.027 0.000 1.279 125 P CA -0.243 62.825 63.100 -0.053 0.000 0.867 125 P CB -0.050 31.617 31.700 -0.055 0.000 1.127 126 T N 1.019 115.566 114.554 -0.011 0.000 3.121 126 T HA 0.316 4.666 4.350 -0.000 0.000 0.256 126 T C -0.268 174.429 174.700 -0.005 0.000 0.942 126 T CA 0.197 62.298 62.100 0.003 0.000 1.158 126 T CB -1.241 67.628 68.868 0.002 0.000 0.963 126 T HN 0.332 nan 8.240 nan 0.000 0.660 127 V N 1.637 121.551 119.914 0.000 0.000 3.173 127 V HA -0.085 4.035 4.120 -0.000 0.000 0.459 127 V C -0.145 175.937 176.094 -0.019 0.000 0.682 127 V CA -0.370 61.925 62.300 -0.009 0.000 1.997 127 V CB -1.233 30.576 31.823 -0.024 0.000 2.467 127 V HN 0.943 nan 8.190 nan 0.000 0.495 128 V N 1.045 120.951 119.914 -0.013 0.000 3.114 128 V HA 0.824 4.944 4.120 -0.000 0.000 0.308 128 V C -0.236 175.857 176.094 -0.002 0.000 1.168 128 V CA -0.885 61.403 62.300 -0.019 0.000 1.015 128 V CB 2.338 34.138 31.823 -0.040 0.000 1.050 128 V HN 0.859 nan 8.190 nan 0.000 0.433 129 E N 1.980 122.181 120.200 0.001 0.000 2.313 129 E HA 0.692 5.042 4.350 -0.000 0.000 0.276 129 E C -1.197 175.420 176.600 0.029 0.000 1.031 129 E CA -0.347 56.062 56.400 0.015 0.000 0.857 129 E CB 1.665 31.373 29.700 0.013 0.000 1.040 129 E HN 0.576 nan 8.360 nan 0.000 0.408 130 L N 2.631 123.878 121.223 0.040 0.000 2.513 130 L HA 0.293 4.633 4.340 -0.000 0.000 0.261 130 L C -0.663 176.238 176.870 0.050 0.000 0.945 130 L CA -0.794 54.076 54.840 0.050 0.000 0.848 130 L CB 2.283 44.379 42.059 0.062 0.000 1.334 130 L HN 0.378 nan 8.230 nan 0.000 0.407 131 K N 2.826 123.253 120.400 0.045 0.000 2.284 131 K HA 0.344 4.664 4.320 -0.000 0.000 0.287 131 K C -0.630 175.993 176.600 0.038 0.000 1.081 131 K CA -0.363 55.948 56.287 0.041 0.000 0.910 131 K CB 1.395 33.915 32.500 0.033 0.000 1.088 131 K HN 0.380 nan 8.250 nan 0.000 0.478 132 V N 6.285 126.221 119.914 0.037 0.000 2.521 132 V HA 0.020 4.139 4.120 -0.000 0.000 0.286 132 V C 0.609 176.713 176.094 0.018 0.000 1.034 132 V CA 0.208 62.522 62.300 0.024 0.000 1.045 132 V CB 1.059 32.890 31.823 0.013 0.000 0.974 132 V HN 0.725 nan 8.190 nan 0.000 0.480 133 V N 2.407 122.330 119.914 0.015 0.000 3.427 133 V HA 0.472 4.592 4.120 -0.000 0.000 0.305 133 V C 0.251 176.348 176.094 0.005 0.000 1.412 133 V CA 0.576 62.884 62.300 0.012 0.000 1.086 133 V CB 0.034 31.867 31.823 0.016 0.000 0.964 133 V HN 0.864 nan 8.190 nan 0.000 0.439 134 D N -0.307 120.093 120.400 -0.001 0.000 2.758 134 D HA 0.567 5.207 4.640 -0.000 0.000 0.262 134 D C -0.391 175.896 176.300 -0.022 0.000 1.113 134 D CA 0.394 54.389 54.000 -0.009 0.000 1.114 134 D CB 2.085 42.880 40.800 -0.008 0.000 1.363 134 D HN 0.187 nan 8.370 nan 0.000 0.617 135 T N -0.286 114.251 114.554 -0.029 0.000 0.542 135 T HA 0.008 4.358 4.350 -0.000 0.000 0.774 135 T C -2.936 171.740 174.700 -0.040 0.000 0.992 135 T CA -0.371 61.702 62.100 -0.045 0.000 4.076 135 T CB -0.298 68.529 68.868 -0.068 0.000 2.302 135 T HN 0.425 nan 8.240 nan 0.000 0.398 136 P HA 0.336 nan 4.420 nan 0.000 0.281 136 P C -2.399 174.875 177.300 -0.042 0.000 1.252 136 P CA -1.522 61.557 63.100 -0.036 0.000 0.778 136 P CB 0.791 32.470 31.700 -0.035 0.000 0.895 137 P HA -0.061 nan 4.420 nan 0.000 0.234 137 P C 1.146 178.425 177.300 -0.034 0.000 1.162 137 P CA 0.840 63.923 63.100 -0.029 0.000 0.759 137 P CB -0.244 31.447 31.700 -0.014 0.000 0.813 148 S N 2.685 118.301 115.700 -0.139 0.000 4.051 148 S HA 0.288 4.758 4.470 -0.000 0.000 0.215 148 S C 0.335 174.864 174.600 -0.118 0.000 1.289 148 S CA 0.116 58.234 58.200 -0.137 0.000 0.907 148 S CB -0.735 62.413 63.200 -0.086 0.000 1.603 148 S HN 0.565 nan 8.310 nan 0.000 0.453 149 K N 0.727 121.039 120.400 -0.146 0.000 2.123 149 K HA 0.586 4.906 4.320 -0.000 0.000 0.248 149 K C -3.463 173.070 176.600 -0.110 0.000 0.969 149 K CA -2.601 53.617 56.287 -0.114 0.000 0.882 149 K CB 0.593 33.025 32.500 -0.114 0.000 1.080 149 K HN -0.020 nan 8.250 nan 0.000 0.441 150 P HA 0.148 nan 4.420 nan 0.000 0.279 150 P C -1.424 175.835 177.300 -0.068 0.000 1.239 150 P CA -0.343 62.717 63.100 -0.067 0.000 0.789 150 P CB 1.166 32.839 31.700 -0.046 0.000 0.933 151 A N 2.024 124.805 122.820 -0.065 0.000 2.385 151 A HA 0.504 4.824 4.320 -0.000 0.000 0.290 151 A C -0.312 177.252 177.584 -0.033 0.000 1.094 151 A CA -0.399 51.606 52.037 -0.053 0.000 0.729 151 A CB 0.400 19.360 19.000 -0.067 0.000 1.194 151 A HN 0.384 nan 8.150 nan 0.000 0.442 152 T N 4.413 118.957 114.554 -0.017 0.000 2.799 152 T HA 0.332 4.682 4.350 -0.000 0.000 0.296 152 T C 0.434 175.141 174.700 0.011 0.000 0.947 152 T CA 0.081 62.182 62.100 0.002 0.000 1.141 152 T CB -0.021 68.854 68.868 0.011 0.000 0.891 152 T HN 0.428 nan 8.240 nan 0.000 0.533 153 L N 3.487 124.723 121.223 0.022 0.000 2.439 153 L HA 0.253 4.593 4.340 -0.000 0.000 0.259 153 L C 2.101 179.003 176.870 0.053 0.000 1.129 153 L CA -0.145 54.718 54.840 0.038 0.000 0.803 153 L CB 0.702 42.790 42.059 0.047 0.000 1.161 153 L HN 0.823 nan 8.230 nan 0.000 0.462 154 E N -0.430 119.801 120.200 0.052 0.000 2.284 154 E HA -0.239 4.110 4.350 -0.000 0.000 0.200 154 E C 0.905 177.543 176.600 0.063 0.000 1.008 154 E CA 1.618 58.047 56.400 0.049 0.000 0.829 154 E CB -0.305 29.420 29.700 0.041 0.000 0.744 154 E HN 0.769 nan 8.360 nan 0.000 0.491 155 T N -3.349 111.263 114.554 0.096 0.000 3.235 155 T HA 0.444 4.794 4.350 -0.000 0.000 0.251 155 T C 1.409 176.190 174.700 0.133 0.000 1.060 155 T CA 0.132 62.308 62.100 0.127 0.000 0.949 155 T CB 0.409 69.396 68.868 0.198 0.000 1.020 155 T HN 0.428 nan 8.240 nan 0.000 0.564 156 G N 1.276 110.136 108.800 0.100 0.000 2.377 156 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.250 156 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.250 156 G C 0.576 175.542 174.900 0.110 0.000 1.039 156 G CA -0.005 45.150 45.100 0.092 0.000 0.625 156 G HN 1.285 nan 8.290 nan 0.000 0.526 157 A N -0.434 122.486 122.820 0.167 0.000 2.386 157 A HA 0.668 4.988 4.320 -0.000 0.000 0.246 157 A C 0.508 178.123 177.584 0.051 0.000 1.089 157 A CA 0.801 52.951 52.037 0.188 0.000 0.790 157 A CB 1.097 20.325 19.000 0.379 0.000 1.042 157 A HN 1.657 nan 8.150 nan 0.000 0.497 158 V N 0.894 120.803 119.914 -0.008 0.000 2.769 158 V HA 0.732 4.852 4.120 -0.000 0.000 0.312 158 V C -0.663 175.353 176.094 -0.129 0.000 1.061 158 V CA -0.287 61.984 62.300 -0.048 0.000 0.931 158 V CB 1.779 33.591 31.823 -0.019 0.000 1.010 158 V HN 1.270 nan 8.190 nan 0.000 0.433 159 V N 5.041 124.890 119.914 -0.108 0.000 3.114 159 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 159 V C -1.241 174.803 176.094 -0.082 0.000 1.168 159 V CA -0.626 61.601 62.300 -0.121 0.000 1.015 159 V CB 2.580 34.327 31.823 -0.127 0.000 1.050 159 V HN 0.929 nan 8.190 nan 0.000 0.433 160 Q N 3.121 122.880 119.800 -0.069 0.000 2.267 160 Q HA 0.575 4.915 4.340 -0.000 0.000 0.255 160 Q C -0.356 175.587 176.000 -0.095 0.000 0.923 160 Q CA -0.027 55.732 55.803 -0.075 0.000 0.925 160 Q CB 1.530 30.237 28.738 -0.051 0.000 1.195 160 Q HN 0.932 nan 8.270 nan 0.000 0.417 161 V N 0.044 119.835 119.914 -0.204 0.000 3.165 161 V HA 0.725 4.845 4.120 -0.000 0.000 0.309 161 V C -2.784 172.999 176.094 -0.518 0.000 1.267 161 V CA -2.514 59.519 62.300 -0.444 0.000 1.067 161 V CB 1.699 33.222 31.823 -0.500 0.000 1.082 161 V HN 0.450 nan 8.190 nan 0.000 0.451 162 P HA 0.456 nan 4.420 nan 0.000 0.333 162 P C 0.762 177.615 177.300 -0.746 0.000 1.315 162 P CA -0.494 62.149 63.100 -0.760 0.000 0.746 162 P CB 0.714 31.765 31.700 -1.082 0.000 1.575 163 L N -1.090 119.674 121.223 -0.765 0.000 1.972 163 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 163 L C 2.495 179.081 176.870 -0.473 0.000 1.125 163 L CA 1.202 55.767 54.840 -0.458 0.000 0.784 163 L CB -1.259 40.681 42.059 -0.198 0.000 0.902 163 L HN 0.313 nan 8.230 nan 0.000 0.444 164 F N 1.161 121.072 119.950 -0.066 0.000 2.131 164 F HA -0.232 4.295 4.527 -0.000 0.000 0.295 164 F C 1.172 176.942 175.800 -0.049 0.000 1.046 164 F CA 0.270 58.244 58.000 -0.044 0.000 1.290 164 F CB -2.475 36.511 39.000 -0.023 0.000 1.042 164 F HN -0.060 nan 8.300 nan 0.000 0.498 165 V N 0.063 119.862 119.914 -0.192 0.000 2.409 165 V HA 0.266 4.386 4.120 -0.000 0.000 0.270 165 V C -0.011 176.030 176.094 -0.088 0.000 1.019 165 V CA -0.636 61.611 62.300 -0.087 0.000 1.066 165 V CB -0.183 31.465 31.823 -0.292 0.000 1.021 165 V HN 0.256 nan 8.190 nan 0.000 0.476 166 E N 4.715 124.911 120.200 -0.007 0.000 2.378 166 E HA 0.538 4.888 4.350 -0.000 0.000 0.265 166 E C -2.832 173.768 176.600 0.000 0.000 0.932 166 E CA -2.615 53.776 56.400 -0.015 0.000 0.795 166 E CB 1.199 30.900 29.700 0.002 0.000 1.296 166 E HN 0.371 nan 8.360 nan 0.000 0.438 167 P HA -0.117 nan 4.420 nan 0.000 0.262 167 P C 0.804 178.111 177.300 0.013 0.000 1.151 167 P CA 2.189 65.290 63.100 0.002 0.000 0.757 167 P CB 0.172 31.872 31.700 -0.000 0.000 0.754 168 G N 1.928 110.738 108.800 0.016 0.000 2.320 168 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.242 168 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.242 168 G C 0.307 175.225 174.900 0.030 0.000 1.033 168 G CA 0.117 45.230 45.100 0.021 0.000 0.620 168 G HN 0.633 nan 8.290 nan 0.000 0.517 169 E N 0.956 121.178 120.200 0.037 0.000 2.415 169 E HA 0.381 4.731 4.350 -0.000 0.000 0.260 169 E C 0.350 176.988 176.600 0.062 0.000 1.016 169 E CA -0.255 56.178 56.400 0.055 0.000 0.924 169 E CB 0.565 30.308 29.700 0.072 0.000 0.961 169 E HN 0.201 nan 8.360 nan 0.000 0.459 170 V N 7.141 127.093 119.914 0.063 0.000 2.498 170 V HA 0.246 4.366 4.120 -0.000 0.000 0.279 170 V C 0.585 176.731 176.094 0.087 0.000 1.048 170 V CA -0.088 62.249 62.300 0.063 0.000 0.967 170 V CB 0.398 32.249 31.823 0.047 0.000 0.988 170 V HN 0.531 nan 8.190 nan 0.000 0.473 171 I N 2.366 122.994 120.570 0.097 0.000 3.522 171 I HA 0.754 4.924 4.170 -0.000 0.000 0.292 171 I C -0.635 175.517 176.117 0.058 0.000 1.147 171 I CA -1.409 59.965 61.300 0.124 0.000 1.032 171 I CB 2.265 40.414 38.000 0.248 0.000 1.337 171 I HN 0.402 nan 8.210 nan 0.000 0.496 172 K N 0.865 121.269 120.400 0.007 0.000 2.267 172 K HA 0.817 5.137 4.320 -0.000 0.000 0.246 172 K C -1.500 175.071 176.600 -0.049 0.000 0.954 172 K CA -0.945 55.317 56.287 -0.040 0.000 0.824 172 K CB 2.800 35.244 32.500 -0.094 0.000 1.167 172 K HN 0.425 nan 8.250 nan 0.000 0.431 173 V N 1.184 121.082 119.914 -0.028 0.000 2.653 173 V HA 0.036 4.156 4.120 -0.000 0.000 0.298 173 V C -1.357 174.737 176.094 -0.000 0.000 1.097 173 V CA -0.889 61.400 62.300 -0.018 0.000 0.908 173 V CB 1.803 33.621 31.823 -0.010 0.000 1.024 173 V HN 0.829 nan 8.190 nan 0.000 0.435 174 D N 3.216 123.612 120.400 -0.006 0.000 2.389 174 D HA 0.067 4.707 4.640 -0.000 0.000 0.263 174 D C 1.595 177.937 176.300 0.071 0.000 1.255 174 D CA 0.814 54.825 54.000 0.020 0.000 0.914 174 D CB 1.326 42.133 40.800 0.012 0.000 1.116 174 D HN 0.822 nan 8.370 nan 0.000 0.502 175 T N 1.641 116.253 114.554 0.097 0.000 3.219 175 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 175 T C 1.191 176.010 174.700 0.199 0.000 1.178 175 T CA 0.481 62.695 62.100 0.190 0.000 1.057 175 T CB -0.025 68.927 68.868 0.141 0.000 0.919 175 T HN 0.274 nan 8.240 nan 0.000 0.545 176 R N 0.652 121.234 120.500 0.137 0.000 2.287 176 R HA 0.189 4.529 4.340 -0.000 0.000 0.197 176 R C 2.165 178.539 176.300 0.123 0.000 0.900 176 R CA 1.210 57.380 56.100 0.117 0.000 1.052 176 R CB -0.743 29.599 30.300 0.069 0.000 1.117 176 R HN 0.668 nan 8.270 nan 0.000 0.568 177 T N -3.321 111.295 114.554 0.104 0.000 3.003 177 T HA 0.232 4.582 4.350 -0.000 0.000 0.261 177 T C 1.242 175.973 174.700 0.052 0.000 1.003 177 T CA 0.369 62.516 62.100 0.078 0.000 0.917 177 T CB 0.637 69.532 68.868 0.045 0.000 1.084 177 T HN 0.296 nan 8.240 nan 0.000 0.522 178 G N 1.901 110.731 108.800 0.049 0.000 2.321 178 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.287 178 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.287 178 G C -0.291 174.541 174.900 -0.113 0.000 1.018 178 G CA 0.376 45.392 45.100 -0.140 0.000 0.855 178 G HN 0.694 nan 8.290 nan 0.000 0.507 179 E N -1.078 119.106 120.200 -0.027 0.000 2.191 179 E HA 0.372 4.722 4.350 -0.000 0.000 0.278 179 E C -0.086 176.536 176.600 0.038 0.000 0.972 179 E CA -1.171 55.235 56.400 0.010 0.000 0.804 179 E CB 1.143 30.858 29.700 0.024 0.000 1.110 179 E HN 0.312 nan 8.360 nan 0.000 0.394 180 Y N 3.165 123.439 120.300 -0.044 0.000 2.770 180 Y HA 0.019 4.568 4.550 -0.000 0.000 0.342 180 Y C 0.554 176.454 175.900 0.000 0.000 1.221 180 Y CA -0.046 58.039 58.100 -0.026 0.000 1.560 180 Y CB 0.262 38.701 38.460 -0.034 0.000 1.213 180 Y HN 0.281 nan 8.280 nan 0.000 0.525 181 V N 4.267 123.896 119.914 -0.474 0.000 3.099 181 V HA 0.766 4.886 4.120 -0.000 0.000 0.356 181 V C 0.638 176.369 176.094 -0.605 0.000 1.364 181 V CA 0.258 62.303 62.300 -0.424 0.000 1.229 181 V CB -0.820 30.889 31.823 -0.191 0.000 1.227 181 V HN 1.361 nan 8.190 nan 0.000 0.493 182 G N 0.853 108.841 108.800 -1.353 0.000 2.384 182 G HA2 0.030 3.990 3.960 -0.000 0.000 0.668 182 G HA3 0.030 3.990 3.960 -0.000 0.000 0.668 182 G C -0.692 174.006 174.900 -0.337 0.000 1.280 182 G CA -0.660 43.985 45.100 -0.757 0.000 0.992 182 G HN 0.582 nan 8.290 nan 0.000 0.512 183 R N -0.072 120.461 120.500 0.055 0.000 2.700 183 R HA 0.804 5.144 4.340 -0.000 0.000 0.253 183 R C 0.915 177.251 176.300 0.059 0.000 1.091 183 R CA -0.167 56.030 56.100 0.162 0.000 1.104 183 R CB 0.863 31.303 30.300 0.234 0.000 1.202 183 R HN 1.215 nan 8.270 nan 0.000 0.532 184 A N 0.000 122.860 122.820 0.066 0.000 2.254 184 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 184 A CA 0.000 52.058 52.037 0.035 0.000 0.836 184 A CB 0.000 19.023 19.000 0.039 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486