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 1bkn_1_A DATA FIRST_RESID 20 DATA SEQUENCE VERPASVVKE LVENSLDAGA TRIDIDIERG GAKLIRIRDN GCGIKKDELA DATA SEQUENCE LALAXXXXXX IASLDDLEAI ISLGFRGEAL ASISSVSRLT LTSRTAEQQE DATA SEQUENCE AWQAYAXXXX XXVTVKPAAH PVGTTLEVLD XXXXXXXXXX XXXTEKTEFN DATA SEQUENCE HIDEIIRRIA LARFDVTINL SHNGKIVRQY RAVPEGGQKE RRLGAICGTA DATA SEQUENCE FLEQALAIEW QHGDLTLRGW VADPNHTTPA LAEIQYCYVN GRMMRDRLIN DATA SEQUENCE HAIRQACEDK LGADQQPAFV LYLEIDPHQV XXXXXXXXXX XXXXXSRLVH DATA SEQUENCE DFIYQGVLSV LQ 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 20 V HA 0.000 nan 4.120 nan 0.000 0.244 20 V C 0.000 176.109 176.094 0.025 0.000 1.182 20 V CA 0.000 62.319 62.300 0.031 0.000 1.235 20 V CB 0.000 31.842 31.823 0.032 0.000 1.184 21 E N 1.655 121.869 120.200 0.023 0.000 2.011 21 E HA 0.178 4.528 4.350 0.000 0.000 0.191 21 E C 1.226 177.832 176.600 0.011 0.000 0.980 21 E CA 0.211 56.620 56.400 0.016 0.000 0.814 21 E CB 0.047 29.756 29.700 0.015 0.000 0.775 21 E HN 0.672 nan 8.360 nan 0.000 0.454 22 R N 1.121 121.627 120.500 0.009 0.000 2.577 22 R HA 0.147 4.487 4.340 0.000 0.000 0.269 22 R C -1.548 174.758 176.300 0.011 0.000 1.084 22 R CA -1.365 54.733 56.100 -0.004 0.000 1.163 22 R CB 0.309 30.595 30.300 -0.024 0.000 1.100 22 R HN 0.185 nan 8.270 nan 0.000 0.547 23 P HA -0.161 nan 4.420 nan 0.000 0.216 23 P C 0.816 178.131 177.300 0.026 0.000 1.153 23 P CA 1.436 64.549 63.100 0.023 0.000 0.844 23 P CB 0.025 31.742 31.700 0.029 0.000 0.787 24 A N 1.305 124.142 122.820 0.028 0.000 1.884 24 A HA -0.265 4.055 4.320 0.000 0.000 0.219 24 A C 2.615 180.221 177.584 0.037 0.000 1.197 24 A CA 3.237 55.296 52.037 0.038 0.000 0.637 24 A CB -1.811 17.249 19.000 0.100 0.000 0.827 24 A HN 0.406 nan 8.150 nan 0.000 0.450 25 S N -0.339 115.388 115.700 0.046 0.000 2.365 25 S HA -0.182 4.288 4.470 0.000 0.000 0.225 25 S C 1.800 176.421 174.600 0.035 0.000 1.039 25 S CA 1.963 60.188 58.200 0.042 0.000 1.033 25 S CB -1.103 62.122 63.200 0.042 0.000 0.887 25 S HN 0.390 nan 8.310 nan 0.000 0.447 26 V N 1.692 121.625 119.914 0.033 0.000 2.343 26 V HA -0.128 3.992 4.120 0.000 0.000 0.247 26 V C 2.721 178.834 176.094 0.031 0.000 1.051 26 V CA 1.658 63.978 62.300 0.033 0.000 1.036 26 V CB -0.942 30.901 31.823 0.033 0.000 0.654 26 V HN 0.494 nan 8.190 nan 0.000 0.451 27 V N 0.305 120.234 119.914 0.026 0.000 2.255 27 V HA -0.341 3.779 4.120 0.000 0.000 0.247 27 V C 2.478 178.583 176.094 0.019 0.000 1.051 27 V CA 2.534 64.846 62.300 0.020 0.000 1.018 27 V CB -0.782 31.045 31.823 0.006 0.000 0.641 27 V HN 0.604 nan 8.190 nan 0.000 0.445 28 K N -0.267 120.145 120.400 0.019 0.000 2.044 28 K HA -0.279 4.041 4.320 0.000 0.000 0.210 28 K C 2.228 178.843 176.600 0.024 0.000 1.049 28 K CA 1.999 58.298 56.287 0.020 0.000 0.927 28 K CB -0.209 32.305 32.500 0.023 0.000 0.713 28 K HN 0.377 nan 8.250 nan 0.000 0.443 29 E N 1.134 121.352 120.200 0.030 0.000 2.005 29 E HA -0.192 4.158 4.350 0.000 0.000 0.198 29 E C 2.191 178.810 176.600 0.031 0.000 1.010 29 E CA 1.536 57.957 56.400 0.035 0.000 0.825 29 E CB -0.560 29.167 29.700 0.045 0.000 0.769 29 E HN 0.365 nan 8.360 nan 0.000 0.456 30 L N 0.381 121.623 121.223 0.032 0.000 2.051 30 L HA -0.239 4.101 4.340 0.000 0.000 0.214 30 L C 2.653 179.538 176.870 0.025 0.000 1.076 30 L CA 1.141 55.999 54.840 0.030 0.000 0.758 30 L CB -0.792 41.285 42.059 0.031 0.000 0.890 30 L HN 0.033 nan 8.230 nan 0.000 0.433 31 V N -0.357 119.571 119.914 0.023 0.000 2.358 31 V HA -0.251 3.869 4.120 0.000 0.000 0.246 31 V C 2.440 178.543 176.094 0.015 0.000 1.047 31 V CA 1.686 63.998 62.300 0.020 0.000 1.035 31 V CB -0.355 31.479 31.823 0.019 0.000 0.658 31 V HN 0.435 nan 8.190 nan 0.000 0.452 32 E N 0.298 120.506 120.200 0.013 0.000 2.031 32 E HA -0.221 4.129 4.350 0.000 0.000 0.193 32 E C 2.074 178.670 176.600 -0.008 0.000 0.994 32 E CA 1.655 58.056 56.400 0.002 0.000 0.800 32 E CB -0.248 29.453 29.700 0.000 0.000 0.752 32 E HN 0.727 nan 8.360 nan 0.000 0.447 33 N N 0.281 118.981 118.700 -0.000 0.000 2.037 33 N HA -0.201 4.539 4.740 0.000 0.000 0.196 33 N C 2.005 177.515 175.510 0.000 0.000 1.034 33 N CA 1.461 54.511 53.050 -0.000 0.000 0.861 33 N CB -0.201 38.300 38.487 0.023 0.000 1.039 33 N HN -0.025 nan 8.380 nan 0.000 0.427 34 S N 1.158 116.864 115.700 0.009 0.000 2.365 34 S HA -0.120 4.350 4.470 0.000 0.000 0.225 34 S C 2.102 176.706 174.600 0.007 0.000 1.039 34 S CA 1.045 59.252 58.200 0.012 0.000 1.033 34 S CB -0.416 62.796 63.200 0.019 0.000 0.887 34 S HN 0.200 nan 8.310 nan 0.000 0.447 35 L N 1.486 122.712 121.223 0.004 0.000 1.994 35 L HA -0.155 4.185 4.340 0.000 0.000 0.208 35 L C 2.155 179.020 176.870 -0.009 0.000 1.071 35 L CA 1.321 56.161 54.840 0.001 0.000 0.745 35 L CB -0.633 41.427 42.059 0.001 0.000 0.892 35 L HN 0.148 nan 8.230 nan 0.000 0.431 36 D N -0.080 120.306 120.400 -0.023 0.000 2.263 36 D HA -0.111 4.529 4.640 0.000 0.000 0.208 36 D C 2.085 178.371 176.300 -0.024 0.000 0.971 36 D CA 1.252 55.229 54.000 -0.038 0.000 0.867 36 D CB 0.001 40.753 40.800 -0.079 0.000 0.929 36 D HN 0.343 nan 8.370 nan 0.000 0.492 37 A N -0.282 122.531 122.820 -0.011 0.000 2.206 37 A HA 0.341 4.661 4.320 0.000 0.000 0.211 37 A C 1.701 179.287 177.584 0.004 0.000 1.158 37 A CA 1.164 53.201 52.037 0.000 0.000 0.761 37 A CB -0.137 18.868 19.000 0.007 0.000 0.801 37 A HN 0.254 nan 8.150 nan 0.000 0.473 38 G N -2.130 106.671 108.800 0.002 0.000 2.131 38 G HA2 0.181 4.141 3.960 0.000 0.000 0.201 38 G HA3 0.181 4.141 3.960 0.000 0.000 0.201 38 G C 0.290 175.197 174.900 0.011 0.000 1.000 38 G CA 0.102 45.206 45.100 0.006 0.000 0.680 38 G HN 1.495 nan 8.290 nan 0.000 0.514 39 A N -0.498 122.329 122.820 0.012 0.000 2.462 39 A HA 0.708 5.028 4.320 0.000 0.000 0.243 39 A C 1.235 178.828 177.584 0.015 0.000 1.076 39 A CA 1.569 53.616 52.037 0.017 0.000 0.773 39 A CB 0.771 19.782 19.000 0.018 0.000 1.010 39 A HN 0.881 nan 8.150 nan 0.000 0.493 40 T N 1.045 115.610 114.554 0.017 0.000 2.975 40 T HA 0.257 4.607 4.350 0.000 0.000 0.261 40 T C 0.275 174.984 174.700 0.015 0.000 0.984 40 T CA 0.330 62.439 62.100 0.015 0.000 0.911 40 T CB -0.114 68.763 68.868 0.014 0.000 1.127 40 T HN 0.712 nan 8.240 nan 0.000 0.514 41 R N 0.661 121.171 120.500 0.017 0.000 2.510 41 R HA 0.548 4.888 4.340 0.000 0.000 0.287 41 R C -1.686 174.626 176.300 0.019 0.000 1.084 41 R CA -0.388 55.721 56.100 0.015 0.000 0.934 41 R CB 1.907 32.214 30.300 0.012 0.000 1.201 41 R HN 0.168 nan 8.270 nan 0.000 0.431 42 I N 3.018 123.599 120.570 0.019 0.000 2.466 42 I HA 0.208 4.378 4.170 0.000 0.000 0.279 42 I C -0.748 175.379 176.117 0.017 0.000 1.033 42 I CA -0.622 60.691 61.300 0.022 0.000 1.123 42 I CB 1.697 39.712 38.000 0.025 0.000 1.237 42 I HN 0.456 nan 8.210 nan 0.000 0.460 43 D N 7.912 128.322 120.400 0.016 0.000 2.441 43 D HA 0.247 4.887 4.640 0.000 0.000 0.221 43 D C -0.228 176.084 176.300 0.019 0.000 1.156 43 D CA -0.264 53.741 54.000 0.009 0.000 0.896 43 D CB 2.175 42.977 40.800 0.003 0.000 1.028 43 D HN 0.292 nan 8.370 nan 0.000 0.509 44 I N 0.862 121.443 120.570 0.019 0.000 2.321 44 I HA 0.275 4.445 4.170 0.000 0.000 0.291 44 I C -0.941 175.202 176.117 0.042 0.000 0.998 44 I CA -0.326 60.993 61.300 0.031 0.000 1.227 44 I CB 1.109 39.126 38.000 0.028 0.000 1.368 44 I HN -0.026 nan 8.210 nan 0.000 0.466 45 D N 7.916 128.348 120.400 0.054 0.000 2.248 45 D HA 0.599 5.239 4.640 0.000 0.000 0.246 45 D C -0.530 175.831 176.300 0.101 0.000 1.027 45 D CA 0.070 54.114 54.000 0.074 0.000 0.853 45 D CB 2.392 43.226 40.800 0.056 0.000 1.243 45 D HN 0.477 nan 8.370 nan 0.000 0.462 46 I N 0.531 121.194 120.570 0.155 0.000 2.828 46 I HA 0.277 4.447 4.170 0.000 0.000 0.302 46 I C -0.281 176.025 176.117 0.315 0.000 1.101 46 I CA -0.661 60.760 61.300 0.202 0.000 1.031 46 I CB 2.527 40.642 38.000 0.190 0.000 1.231 46 I HN 0.019 nan 8.210 nan 0.000 0.427 47 E N 4.133 124.482 120.200 0.249 0.000 2.260 47 E HA 0.456 4.806 4.350 0.000 0.000 0.266 47 E C -1.141 175.552 176.600 0.155 0.000 0.887 47 E CA -0.949 55.543 56.400 0.154 0.000 0.777 47 E CB 2.046 31.783 29.700 0.062 0.000 1.205 47 E HN 0.415 nan 8.360 nan 0.000 0.414 48 R N 1.069 121.619 120.500 0.084 0.000 3.084 48 R HA -0.227 4.113 4.340 0.000 0.000 0.258 48 R C 0.752 177.184 176.300 0.219 0.000 0.914 48 R CA 0.796 56.955 56.100 0.098 0.000 0.646 48 R CB -1.737 28.582 30.300 0.033 0.000 1.330 48 R HN 1.073 nan 8.270 nan 0.000 0.465 49 G N -1.229 107.819 108.800 0.414 0.000 2.212 49 G HA2 -0.185 3.775 3.960 0.000 0.000 0.267 49 G HA3 -0.185 3.775 3.960 0.000 0.000 0.267 49 G C 1.222 176.227 174.900 0.175 0.000 1.002 49 G CA 1.204 46.461 45.100 0.261 0.000 0.729 49 G HN 1.711 nan 8.290 nan 0.000 0.517 50 G N -1.050 107.867 108.800 0.194 0.000 2.304 50 G HA2 0.019 3.979 3.960 0.000 0.000 0.252 50 G HA3 0.019 3.979 3.960 0.000 0.000 0.252 50 G C 1.863 176.818 174.900 0.092 0.000 1.014 50 G CA 1.502 46.678 45.100 0.126 0.000 0.619 50 G HN 2.051 nan 8.290 nan 0.000 0.525 51 A N 0.096 122.967 122.820 0.085 0.000 1.917 51 A HA -0.045 4.275 4.320 0.000 0.000 0.219 51 A C 2.196 179.813 177.584 0.055 0.000 1.182 51 A CA 2.544 54.617 52.037 0.060 0.000 0.633 51 A CB -0.388 18.643 19.000 0.052 0.000 0.819 51 A HN 0.457 nan 8.150 nan 0.000 0.448 52 K N -1.593 118.844 120.400 0.061 0.000 1.991 52 K HA 0.137 4.457 4.320 0.000 0.000 0.208 52 K C 0.145 176.778 176.600 0.056 0.000 1.038 52 K CA 0.669 56.986 56.287 0.050 0.000 0.943 52 K CB -0.341 32.183 32.500 0.040 0.000 0.736 52 K HN 0.394 nan 8.250 nan 0.000 0.440 53 L N 0.490 121.754 121.223 0.068 0.000 2.370 53 L HA 0.474 4.814 4.340 0.000 0.000 0.266 53 L C -1.323 175.595 176.870 0.081 0.000 1.002 53 L CA -0.388 54.493 54.840 0.068 0.000 0.818 53 L CB 1.827 43.923 42.059 0.062 0.000 1.325 53 L HN 0.076 nan 8.230 nan 0.000 0.418 54 I N 4.850 125.461 120.570 0.069 0.000 2.586 54 I HA 0.376 4.546 4.170 0.000 0.000 0.281 54 I C -1.010 175.140 176.117 0.056 0.000 1.145 54 I CA -0.469 60.871 61.300 0.067 0.000 1.073 54 I CB 1.413 39.449 38.000 0.059 0.000 1.238 54 I HN 0.618 nan 8.210 nan 0.000 0.461 55 R N 6.965 127.499 120.500 0.056 0.000 2.494 55 R HA 0.765 5.105 4.340 0.000 0.000 0.305 55 R C -1.834 174.494 176.300 0.046 0.000 0.959 55 R CA -0.508 55.622 56.100 0.049 0.000 0.864 55 R CB 1.849 32.178 30.300 0.048 0.000 1.159 55 R HN 0.542 nan 8.270 nan 0.000 0.446 56 I N 3.994 124.591 120.570 0.045 0.000 2.439 56 I HA 0.363 4.533 4.170 0.000 0.000 0.283 56 I C -0.499 175.650 176.117 0.053 0.000 1.023 56 I CA -0.444 60.882 61.300 0.043 0.000 1.100 56 I CB 1.731 39.752 38.000 0.036 0.000 1.238 56 I HN 0.553 nan 8.210 nan 0.000 0.445 57 R N 5.436 125.970 120.500 0.057 0.000 2.360 57 R HA 0.514 4.854 4.340 0.000 0.000 0.318 57 R C -1.454 174.887 176.300 0.068 0.000 0.950 57 R CA -0.514 55.636 56.100 0.084 0.000 0.837 57 R CB 0.858 31.204 30.300 0.077 0.000 1.165 57 R HN 0.703 nan 8.270 nan 0.000 0.458 58 D N 1.626 122.072 120.400 0.077 0.000 2.350 58 D HA 0.142 4.782 4.640 0.000 0.000 0.238 58 D C -0.085 176.258 176.300 0.073 0.000 0.989 58 D CA -0.930 53.105 54.000 0.058 0.000 0.921 58 D CB 1.215 42.039 40.800 0.040 0.000 1.297 58 D HN 0.499 nan 8.370 nan 0.000 0.490 59 N N 0.493 119.224 118.700 0.052 0.000 2.320 59 N HA 0.141 4.881 4.740 0.000 0.000 0.237 59 N C 0.323 175.857 175.510 0.042 0.000 1.129 59 N CA -0.626 52.456 53.050 0.053 0.000 0.854 59 N CB 0.437 38.946 38.487 0.036 0.000 1.083 59 N HN 0.497 nan 8.380 nan 0.000 0.504 60 G N 0.107 108.929 108.800 0.037 0.000 2.509 60 G HA2 0.229 4.189 3.960 0.000 0.000 0.269 60 G HA3 0.229 4.189 3.960 0.000 0.000 0.269 60 G C -0.187 174.729 174.900 0.026 0.000 1.416 60 G CA -0.452 44.664 45.100 0.027 0.000 1.052 60 G HN 0.335 nan 8.290 nan 0.000 0.542 61 C N -0.795 118.516 119.300 0.020 0.000 2.775 61 C HA 0.499 4.959 4.460 0.000 0.000 0.391 61 C C 1.477 176.477 174.990 0.016 0.000 1.295 61 C CA 0.647 59.677 59.018 0.019 0.000 2.119 61 C CB -0.050 27.700 27.740 0.016 0.000 2.705 61 C HN 0.851 nan 8.230 nan 0.000 0.710 62 G N 0.704 109.514 108.800 0.017 0.000 2.828 62 G HA2 0.738 4.698 3.960 0.000 0.000 0.244 62 G HA3 0.738 4.698 3.960 0.000 0.000 0.244 62 G C -1.177 173.728 174.900 0.009 0.000 1.365 62 G CA -0.464 44.641 45.100 0.009 0.000 1.041 62 G HN 0.698 nan 8.290 nan 0.000 0.560 63 I N 0.260 120.836 120.570 0.009 0.000 2.500 63 I HA 0.227 4.397 4.170 0.000 0.000 0.286 63 I C -0.892 175.228 176.117 0.005 0.000 1.063 63 I CA -0.832 60.470 61.300 0.004 0.000 1.062 63 I CB 2.357 40.354 38.000 -0.005 0.000 1.223 63 I HN 0.244 nan 8.210 nan 0.000 0.435 64 K N 5.656 126.047 120.400 -0.014 0.000 2.489 64 K HA 0.004 4.324 4.320 0.000 0.000 0.278 64 K C 1.189 177.705 176.600 -0.140 0.000 1.000 64 K CA -0.186 56.070 56.287 -0.052 0.000 1.012 64 K CB 0.422 32.889 32.500 -0.056 0.000 0.903 64 K HN 0.530 nan 8.250 nan 0.000 0.485 65 K N 1.867 122.079 120.400 -0.313 0.000 2.117 65 K HA -0.360 3.960 4.320 0.000 0.000 0.215 65 K C 0.613 177.008 176.600 -0.342 0.000 1.053 65 K CA 2.492 58.440 56.287 -0.566 0.000 0.935 65 K CB -0.500 31.175 32.500 -1.375 0.000 0.719 65 K HN 0.605 nan 8.250 nan 0.000 0.460 66 D N 1.415 121.651 120.400 -0.274 0.000 2.087 66 D HA -0.168 4.472 4.640 0.000 0.000 0.192 66 D C 1.856 178.088 176.300 -0.113 0.000 0.993 66 D CA 1.732 55.626 54.000 -0.176 0.000 0.828 66 D CB -0.241 40.478 40.800 -0.136 0.000 0.968 66 D HN 0.433 nan 8.370 nan 0.000 0.448 67 E N 0.319 120.465 120.200 -0.090 0.000 2.130 67 E HA -0.182 4.168 4.350 0.000 0.000 0.196 67 E C 2.222 178.795 176.600 -0.045 0.000 0.998 67 E CA 0.411 56.779 56.400 -0.053 0.000 0.806 67 E CB -0.257 29.421 29.700 -0.036 0.000 0.738 67 E HN 0.272 nan 8.360 nan 0.000 0.459 68 L N 1.017 122.207 121.223 -0.056 0.000 2.013 68 L HA -0.300 4.040 4.340 0.000 0.000 0.212 68 L C 2.472 179.327 176.870 -0.025 0.000 1.073 68 L CA 1.686 56.506 54.840 -0.034 0.000 0.753 68 L CB -0.518 41.523 42.059 -0.029 0.000 0.890 68 L HN 0.129 nan 8.230 nan 0.000 0.432 69 A N 0.365 123.162 122.820 -0.039 0.000 1.849 69 A HA -0.249 4.071 4.320 0.000 0.000 0.216 69 A C 1.970 179.546 177.584 -0.013 0.000 1.225 69 A CA 2.279 54.301 52.037 -0.024 0.000 0.653 69 A CB -1.273 17.703 19.000 -0.039 0.000 0.844 69 A HN 0.448 nan 8.150 nan 0.000 0.453 70 L N -1.775 119.436 121.223 -0.020 0.000 2.349 70 L HA -0.060 4.280 4.340 0.000 0.000 0.220 70 L C 2.362 179.227 176.870 -0.008 0.000 1.130 70 L CA 2.343 57.175 54.840 -0.013 0.000 0.791 70 L CB -2.431 39.616 42.059 -0.019 0.000 0.918 70 L HN 0.375 nan 8.230 nan 0.000 0.444 71 A N 0.231 123.046 122.820 -0.008 0.000 2.076 71 A HA -0.082 4.238 4.320 0.000 0.000 0.220 71 A C 2.322 179.911 177.584 0.007 0.000 1.160 71 A CA 1.352 53.389 52.037 -0.000 0.000 0.653 71 A CB -0.256 18.744 19.000 -0.001 0.000 0.801 71 A HN 0.428 nan 8.150 nan 0.000 0.455 72 L N -1.730 119.498 121.223 0.009 0.000 2.316 72 L HA 0.241 4.581 4.340 0.000 0.000 0.207 72 L C 1.866 178.746 176.870 0.016 0.000 1.070 72 L CA 1.066 55.916 54.840 0.018 0.000 0.820 72 L CB -1.817 40.258 42.059 0.027 0.000 0.992 72 L HN 0.400 nan 8.230 nan 0.000 0.466 81 A N 0.543 123.357 122.820 -0.011 0.000 2.032 81 A HA -0.257 4.063 4.320 0.000 0.000 0.221 81 A C 2.260 179.838 177.584 -0.011 0.000 1.165 81 A CA 2.514 54.545 52.037 -0.010 0.000 0.645 81 A CB -0.503 18.493 19.000 -0.008 0.000 0.807 81 A HN 0.525 nan 8.150 nan 0.000 0.453 82 S N -0.201 115.493 115.700 -0.011 0.000 2.461 82 S HA -0.005 4.465 4.470 0.000 0.000 0.228 82 S C 1.656 176.246 174.600 -0.015 0.000 1.005 82 S CA 0.974 59.167 58.200 -0.013 0.000 0.942 82 S CB -0.601 62.592 63.200 -0.012 0.000 0.776 82 S HN 0.541 nan 8.310 nan 0.000 0.514 83 L N 0.420 121.633 121.223 -0.016 0.000 2.554 83 L HA 0.202 4.542 4.340 0.000 0.000 0.226 83 L C 1.995 178.855 176.870 -0.016 0.000 1.137 83 L CA 0.401 55.230 54.840 -0.017 0.000 0.863 83 L CB -0.618 41.429 42.059 -0.019 0.000 0.985 83 L HN 0.176 nan 8.230 nan 0.000 0.451 84 D N 1.494 121.885 120.400 -0.014 0.000 2.117 84 D HA -0.174 4.466 4.640 0.000 0.000 0.197 84 D C 1.460 177.752 176.300 -0.013 0.000 0.987 84 D CA 1.839 55.832 54.000 -0.013 0.000 0.829 84 D CB 0.132 40.926 40.800 -0.011 0.000 0.961 84 D HN 0.549 nan 8.370 nan 0.000 0.460 85 D N 1.029 121.420 120.400 -0.014 0.000 2.120 85 D HA -0.083 4.557 4.640 0.000 0.000 0.202 85 D C 2.466 178.755 176.300 -0.018 0.000 0.972 85 D CA 0.183 54.174 54.000 -0.015 0.000 0.837 85 D CB -0.695 40.096 40.800 -0.016 0.000 0.989 85 D HN 0.246 nan 8.370 nan 0.000 0.469 86 L N 0.302 121.513 121.223 -0.020 0.000 2.270 86 L HA -0.173 4.167 4.340 0.000 0.000 0.217 86 L C 0.121 176.979 176.870 -0.020 0.000 1.107 86 L CA 0.794 55.620 54.840 -0.023 0.000 0.772 86 L CB -1.021 41.024 42.059 -0.023 0.000 0.902 86 L HN 0.025 nan 8.230 nan 0.000 0.439 87 E N -0.679 119.511 120.200 -0.017 0.000 2.291 87 E HA -0.210 4.140 4.350 0.000 0.000 0.181 87 E C 0.582 177.173 176.600 -0.014 0.000 1.480 87 E CA 0.379 56.770 56.400 -0.014 0.000 0.674 87 E CB -0.908 28.784 29.700 -0.013 0.000 1.108 87 E HN 0.496 nan 8.360 nan 0.000 0.357 88 A N 0.808 123.620 122.820 -0.014 0.000 2.415 88 A HA -0.209 4.111 4.320 0.000 0.000 0.292 88 A C 0.809 178.386 177.584 -0.012 0.000 1.452 88 A CA 1.353 53.382 52.037 -0.013 0.000 0.750 88 A CB -1.763 17.230 19.000 -0.011 0.000 1.099 88 A HN 0.767 nan 8.150 nan 0.000 0.391 89 I N -1.063 119.498 120.570 -0.015 0.000 3.941 89 I HA 0.123 4.293 4.170 0.000 0.000 0.321 89 I C 1.647 177.757 176.117 -0.012 0.000 1.284 89 I CA 0.430 61.721 61.300 -0.014 0.000 1.226 89 I CB -0.406 37.580 38.000 -0.022 0.000 1.045 89 I HN 0.579 nan 8.210 nan 0.000 0.420 90 I N 0.726 121.287 120.570 -0.015 0.000 3.334 90 I HA 0.027 4.197 4.170 0.000 0.000 0.282 90 I C 1.804 177.914 176.117 -0.012 0.000 1.313 90 I CA 1.118 62.409 61.300 -0.015 0.000 1.396 90 I CB -1.548 36.438 38.000 -0.024 0.000 1.054 90 I HN 0.360 nan 8.210 nan 0.000 0.495 91 S N 0.639 116.335 115.700 -0.006 0.000 2.489 91 S HA 0.102 4.572 4.470 0.000 0.000 0.228 91 S C 1.513 176.129 174.600 0.027 0.000 0.995 91 S CA 0.051 58.253 58.200 0.004 0.000 0.934 91 S CB -0.254 62.948 63.200 0.003 0.000 0.771 91 S HN 0.388 nan 8.310 nan 0.000 0.522 92 L N 2.424 123.660 121.223 0.022 0.000 2.851 92 L HA 0.442 4.782 4.340 0.000 0.000 0.237 92 L C 0.547 177.443 176.870 0.043 0.000 1.257 92 L CA 0.373 55.233 54.840 0.032 0.000 1.061 92 L CB -0.338 41.730 42.059 0.016 0.000 1.372 92 L HN 0.548 nan 8.230 nan 0.000 0.493 93 G N -1.647 107.187 108.800 0.058 0.000 3.743 93 G HA2 0.048 4.008 3.960 0.000 0.000 0.289 93 G HA3 0.048 4.008 3.960 0.000 0.000 0.289 93 G C -0.023 174.943 174.900 0.110 0.000 2.097 93 G CA -0.291 44.853 45.100 0.074 0.000 0.624 93 G HN 0.075 nan 8.290 nan 0.000 0.402 94 F N 2.623 122.575 119.950 0.003 0.000 2.206 94 F HA 0.048 4.575 4.527 0.000 0.000 0.298 94 F C 2.628 178.432 175.800 0.007 0.000 1.090 94 F CA 1.471 59.474 58.000 0.005 0.000 1.323 94 F CB 0.253 39.258 39.000 0.008 0.000 1.028 94 F HN 0.464 nan 8.300 nan 0.000 0.492 95 R N -0.109 120.593 120.500 0.337 0.000 2.115 95 R HA 0.045 4.385 4.340 0.000 0.000 0.226 95 R C 2.362 178.735 176.300 0.123 0.000 1.100 95 R CA 1.292 57.519 56.100 0.211 0.000 0.980 95 R CB -1.668 28.702 30.300 0.116 0.000 0.875 95 R HN 0.306 nan 8.270 nan 0.000 0.445 96 G N 2.035 110.888 108.800 0.089 0.000 2.469 96 G HA2 -0.368 3.592 3.960 0.000 0.000 0.219 96 G HA3 -0.368 3.592 3.960 0.000 0.000 0.219 96 G C 1.395 176.311 174.900 0.026 0.000 1.150 96 G CA 0.979 46.105 45.100 0.043 0.000 0.763 96 G HN 0.504 nan 8.290 nan 0.000 0.561 97 E N 1.406 121.612 120.200 0.010 0.000 2.085 97 E HA -0.123 4.227 4.350 0.000 0.000 0.194 97 E C 2.735 179.339 176.600 0.007 0.000 0.994 97 E CA 1.440 57.825 56.400 -0.025 0.000 0.801 97 E CB -0.507 29.129 29.700 -0.107 0.000 0.743 97 E HN 0.310 nan 8.360 nan 0.000 0.453 98 A N 1.566 124.415 122.820 0.049 0.000 1.933 98 A HA -0.127 4.193 4.320 0.000 0.000 0.218 98 A C 2.314 179.926 177.584 0.047 0.000 1.175 98 A CA 1.121 53.196 52.037 0.064 0.000 0.628 98 A CB -0.510 18.556 19.000 0.111 0.000 0.814 98 A HN 0.308 nan 8.150 nan 0.000 0.444 99 L N -0.399 120.851 121.223 0.045 0.000 2.012 99 L HA -0.223 4.117 4.340 0.000 0.000 0.210 99 L C 3.054 179.940 176.870 0.027 0.000 1.073 99 L CA 2.179 57.040 54.840 0.035 0.000 0.748 99 L CB -1.751 40.325 42.059 0.030 0.000 0.891 99 L HN 0.463 nan 8.230 nan 0.000 0.431 100 A N -0.155 122.677 122.820 0.020 0.000 1.892 100 A HA -0.267 4.053 4.320 0.000 0.000 0.218 100 A C 2.445 180.039 177.584 0.017 0.000 1.188 100 A CA 2.512 54.557 52.037 0.015 0.000 0.631 100 A CB -0.821 18.182 19.000 0.005 0.000 0.822 100 A HN 0.584 nan 8.150 nan 0.000 0.447 101 S N 0.075 115.786 115.700 0.018 0.000 2.383 101 S HA -0.154 4.316 4.470 0.000 0.000 0.229 101 S C 1.748 176.362 174.600 0.024 0.000 1.030 101 S CA 1.627 59.838 58.200 0.019 0.000 1.002 101 S CB -0.654 62.559 63.200 0.021 0.000 0.829 101 S HN 0.533 nan 8.310 nan 0.000 0.467 102 I N 2.601 123.188 120.570 0.028 0.000 2.188 102 I HA -0.135 4.035 4.170 0.000 0.000 0.237 102 I C 2.874 179.010 176.117 0.031 0.000 1.073 102 I CA 1.203 62.521 61.300 0.031 0.000 1.359 102 I CB -0.834 37.187 38.000 0.034 0.000 1.083 102 I HN 0.402 nan 8.210 nan 0.000 0.412 103 S N 0.810 116.529 115.700 0.032 0.000 2.428 103 S HA -0.243 4.227 4.470 0.000 0.000 0.240 103 S C 1.795 176.415 174.600 0.033 0.000 1.036 103 S CA 1.614 59.835 58.200 0.036 0.000 1.009 103 S CB -1.133 62.088 63.200 0.035 0.000 0.803 103 S HN 0.545 nan 8.310 nan 0.000 0.486 104 S N -0.159 115.557 115.700 0.027 0.000 2.859 104 S HA 0.425 4.895 4.470 0.000 0.000 0.245 104 S C 0.583 175.197 174.600 0.022 0.000 1.008 104 S CA -0.029 58.185 58.200 0.023 0.000 1.089 104 S CB 0.148 63.359 63.200 0.018 0.000 0.798 104 S HN 0.490 nan 8.310 nan 0.000 0.477 105 V N -0.346 119.584 119.914 0.026 0.000 3.623 105 V HA 0.347 4.467 4.120 0.000 0.000 0.283 105 V C 0.177 176.288 176.094 0.029 0.000 1.643 105 V CA 0.245 62.560 62.300 0.025 0.000 1.121 105 V CB -0.413 31.424 31.823 0.024 0.000 0.933 105 V HN 0.730 nan 8.190 nan 0.000 0.420 106 S N 0.122 115.842 115.700 0.034 0.000 2.615 106 S HA 0.447 4.917 4.470 0.000 0.000 0.268 106 S C -1.127 173.503 174.600 0.050 0.000 1.146 106 S CA -1.007 57.216 58.200 0.040 0.000 0.818 106 S CB 1.407 64.632 63.200 0.041 0.000 1.111 106 S HN 0.172 nan 8.310 nan 0.000 0.465 107 R N 1.612 122.147 120.500 0.058 0.000 2.853 107 R HA 0.211 4.551 4.340 0.000 0.000 0.238 107 R C -0.404 175.955 176.300 0.097 0.000 1.538 107 R CA -0.450 55.699 56.100 0.082 0.000 1.166 107 R CB -0.685 29.665 30.300 0.083 0.000 1.201 107 R HN 0.502 nan 8.270 nan 0.000 0.606 108 L N 2.367 123.644 121.223 0.089 0.000 2.380 108 L HA 0.141 4.481 4.340 0.000 0.000 0.273 108 L C 0.013 176.931 176.870 0.080 0.000 1.138 108 L CA 0.900 55.782 54.840 0.071 0.000 0.832 108 L CB 1.377 43.467 42.059 0.053 0.000 1.124 108 L HN 0.444 nan 8.230 nan 0.000 0.454 109 T N 5.728 120.292 114.554 0.017 0.000 3.418 109 T HA 0.188 4.538 4.350 0.000 0.000 0.315 109 T C -0.110 174.516 174.700 -0.123 0.000 1.447 109 T CA -0.502 61.533 62.100 -0.107 0.000 1.641 109 T CB 0.212 69.002 68.868 -0.129 0.000 0.904 109 T HN 0.398 nan 8.240 nan 0.000 0.640 110 L N 2.817 123.989 121.223 -0.085 0.000 2.485 110 L HA 0.602 4.942 4.340 0.000 0.000 0.275 110 L C 0.315 177.127 176.870 -0.097 0.000 1.207 110 L CA 1.070 55.871 54.840 -0.066 0.000 0.855 110 L CB 0.685 42.723 42.059 -0.035 0.000 1.114 110 L HN 0.497 nan 8.230 nan 0.000 0.485 111 T N 3.188 117.685 114.554 -0.096 0.000 3.842 111 T HA 0.554 4.904 4.350 0.000 0.000 0.336 111 T C -0.936 173.607 174.700 -0.261 0.000 0.900 111 T CA 0.085 62.112 62.100 -0.121 0.000 1.022 111 T CB 0.117 68.932 68.868 -0.088 0.000 1.068 111 T HN 1.108 nan 8.240 nan 0.000 0.464 112 S N 3.529 119.109 115.700 -0.201 0.000 2.685 112 S HA 0.915 5.385 4.470 0.000 0.000 0.282 112 S C -1.207 173.331 174.600 -0.103 0.000 1.159 112 S CA -0.915 57.116 58.200 -0.282 0.000 0.833 112 S CB 2.097 65.209 63.200 -0.145 0.000 1.151 112 S HN 1.222 nan 8.310 nan 0.000 0.485 113 R N 0.916 121.377 120.500 -0.065 0.000 2.508 113 R HA 0.483 4.823 4.340 0.000 0.000 0.283 113 R C -0.431 175.904 176.300 0.059 0.000 1.120 113 R CA -0.234 55.902 56.100 0.060 0.000 0.958 113 R CB 0.926 31.257 30.300 0.052 0.000 1.215 113 R HN 0.867 nan 8.270 nan 0.000 0.427 114 T N 0.855 115.459 114.554 0.083 0.000 2.726 114 T HA 0.392 4.742 4.350 0.000 0.000 0.294 114 T C 1.416 176.151 174.700 0.058 0.000 1.013 114 T CA -0.140 61.996 62.100 0.060 0.000 0.996 114 T CB 1.173 70.074 68.868 0.055 0.000 1.016 114 T HN 0.700 nan 8.240 nan 0.000 0.529 115 A N 0.326 123.173 122.820 0.045 0.000 1.843 115 A HA 0.150 4.470 4.320 0.000 0.000 0.213 115 A C 1.206 178.814 177.584 0.039 0.000 1.202 115 A CA 1.083 53.144 52.037 0.039 0.000 0.607 115 A CB -1.007 18.011 19.000 0.031 0.000 0.847 115 A HN 1.008 nan 8.150 nan 0.000 0.445 116 E N 0.990 121.213 120.200 0.037 0.000 2.436 116 E HA -0.027 4.323 4.350 0.000 0.000 0.262 116 E C 0.428 177.055 176.600 0.046 0.000 1.063 116 E CA -0.022 56.399 56.400 0.036 0.000 0.944 116 E CB 0.081 29.799 29.700 0.031 0.000 0.950 116 E HN 0.410 nan 8.360 nan 0.000 0.444 117 Q N 2.505 122.329 119.800 0.041 0.000 3.892 117 Q HA -0.303 4.037 4.340 0.000 0.000 0.387 117 Q C -0.984 175.058 176.000 0.069 0.000 1.062 117 Q CA 1.129 56.960 55.803 0.046 0.000 1.333 117 Q CB -0.252 28.510 28.738 0.040 0.000 0.993 117 Q HN 0.638 nan 8.270 nan 0.000 0.454 118 Q N 2.031 121.878 119.800 0.078 0.000 2.687 118 Q HA 0.352 4.692 4.340 0.000 0.000 0.295 118 Q C -1.907 174.150 176.000 0.094 0.000 0.920 118 Q CA -0.739 55.140 55.803 0.127 0.000 0.766 118 Q CB 1.630 30.463 28.738 0.159 0.000 1.467 118 Q HN 0.682 nan 8.270 nan 0.000 0.415 119 E N 0.057 120.326 120.200 0.116 0.000 2.281 119 E HA 0.740 5.090 4.350 0.000 0.000 0.262 119 E C -1.318 175.155 176.600 -0.212 0.000 0.933 119 E CA -0.530 55.817 56.400 -0.088 0.000 0.809 119 E CB 1.825 31.394 29.700 -0.218 0.000 1.242 119 E HN 0.683 nan 8.360 nan 0.000 0.418 120 A N 1.679 124.306 122.820 -0.323 0.000 2.322 120 A HA 0.441 4.761 4.320 0.000 0.000 0.269 120 A C -1.364 175.836 177.584 -0.639 0.000 1.094 120 A CA -0.104 51.772 52.037 -0.268 0.000 0.807 120 A CB 0.166 19.107 19.000 -0.099 0.000 1.047 120 A HN 0.536 nan 8.150 nan 0.000 0.487 121 W N -0.891 120.393 121.300 -0.027 0.000 3.017 121 W HA 0.664 5.324 4.660 0.000 0.000 0.341 121 W C -0.100 176.384 176.519 -0.059 0.000 1.180 121 W CA -0.270 57.056 57.345 -0.032 0.000 1.097 121 W CB 1.511 30.953 29.460 -0.030 0.000 1.468 121 W HN 0.672 nan 8.180 nan 0.000 0.584 122 Q N 1.103 121.032 119.800 0.214 0.000 2.352 122 Q HA 0.644 4.984 4.340 0.000 0.000 0.270 122 Q C -1.798 174.222 176.000 0.034 0.000 1.006 122 Q CA -0.499 55.330 55.803 0.043 0.000 0.880 122 Q CB 2.235 30.947 28.738 -0.044 0.000 1.392 122 Q HN 0.651 nan 8.270 nan 0.000 0.401 123 A N 3.079 125.875 122.820 -0.040 0.000 2.356 123 A HA 0.835 5.155 4.320 0.000 0.000 0.323 123 A C -1.794 175.747 177.584 -0.072 0.000 1.119 123 A CA -0.304 51.730 52.037 -0.006 0.000 0.790 123 A CB 1.069 20.076 19.000 0.012 0.000 1.273 123 A HN 0.665 nan 8.150 nan 0.000 0.452 124 Y N 0.292 120.616 120.300 0.040 0.000 2.805 124 Y HA 0.715 5.265 4.550 0.000 0.000 0.321 124 Y C 0.738 176.653 175.900 0.025 0.000 1.203 124 Y CA -0.130 57.989 58.100 0.033 0.000 1.165 124 Y CB 1.425 39.905 38.460 0.033 0.000 1.371 124 Y HN 1.814 nan 8.280 nan 0.000 0.564 133 T N -0.169 114.453 114.554 0.113 0.000 2.963 133 T HA 0.739 5.089 4.350 0.000 0.000 0.343 133 T C -0.607 174.175 174.700 0.137 0.000 1.146 133 T CA -0.392 61.782 62.100 0.123 0.000 1.016 133 T CB 1.315 70.273 68.868 0.150 0.000 1.046 133 T HN 0.370 nan 8.240 nan 0.000 0.496 134 V N 5.454 125.429 119.914 0.102 0.000 2.368 134 V HA 0.479 4.599 4.120 0.000 0.000 0.266 134 V C 0.056 176.266 176.094 0.194 0.000 1.045 134 V CA -0.330 62.040 62.300 0.117 0.000 0.899 134 V CB 0.279 32.124 31.823 0.036 0.000 1.006 134 V HN 0.953 nan 8.190 nan 0.000 0.470 135 K N 6.548 127.104 120.400 0.259 0.000 2.395 135 K HA 0.792 5.112 4.320 0.000 0.000 0.245 135 K C -3.064 173.740 176.600 0.340 0.000 1.017 135 K CA -2.243 54.225 56.287 0.303 0.000 0.852 135 K CB 1.901 34.507 32.500 0.177 0.000 1.311 135 K HN 0.220 nan 8.250 nan 0.000 0.452 136 P HA 0.335 nan 4.420 nan 0.000 0.275 136 P C -1.083 176.082 177.300 -0.225 0.000 1.266 136 P CA -0.371 62.468 63.100 -0.434 0.000 0.793 136 P CB 0.953 32.241 31.700 -0.687 0.000 1.074 137 A N -0.959 121.679 122.820 -0.304 0.000 2.457 137 A HA 0.714 5.035 4.320 0.000 0.000 0.305 137 A C -1.816 175.680 177.584 -0.147 0.000 1.110 137 A CA -0.195 51.752 52.037 -0.149 0.000 0.616 137 A CB 0.212 19.173 19.000 -0.066 0.000 1.371 137 A HN 0.516 nan 8.150 nan 0.000 0.525 138 A N 0.284 123.067 122.820 -0.061 0.000 2.330 138 A HA 0.849 5.169 4.320 0.000 0.000 0.327 138 A C -0.690 176.929 177.584 0.057 0.000 1.155 138 A CA -0.247 51.769 52.037 -0.035 0.000 0.803 138 A CB 0.891 19.865 19.000 -0.043 0.000 1.208 138 A HN 1.721 nan 8.150 nan 0.000 0.477 139 H N 2.024 121.056 119.070 -0.064 0.000 3.041 139 H HA 0.276 4.832 4.556 0.000 0.000 0.293 139 H C -3.160 172.150 175.328 -0.029 0.000 1.166 139 H CA -0.643 55.381 56.048 -0.039 0.000 1.529 139 H CB 1.987 31.730 29.762 -0.032 0.000 2.050 139 H HN 0.612 nan 8.280 nan 0.000 0.505 140 P HA 0.078 nan 4.420 nan 0.000 0.274 140 P C -0.144 177.290 177.300 0.222 0.000 1.256 140 P CA -0.526 62.627 63.100 0.087 0.000 0.795 140 P CB 0.866 32.556 31.700 -0.017 0.000 1.038 141 V N 0.551 120.534 119.914 0.115 0.000 2.427 141 V HA 0.311 4.431 4.120 0.000 0.000 0.240 141 V C 1.292 177.453 176.094 0.111 0.000 1.128 141 V CA 1.351 63.709 62.300 0.097 0.000 1.262 141 V CB -1.627 30.231 31.823 0.058 0.000 1.277 141 V HN 0.982 nan 8.190 nan 0.000 0.482 142 G N 3.210 112.096 108.800 0.143 0.000 2.588 142 G HA2 0.691 4.651 3.960 0.000 0.000 0.281 142 G HA3 0.691 4.651 3.960 0.000 0.000 0.281 142 G C -0.894 173.996 174.900 -0.016 0.000 1.223 142 G CA -0.100 45.076 45.100 0.126 0.000 0.871 142 G HN 0.371 nan 8.290 nan 0.000 0.492 143 T N -0.346 114.217 114.554 0.015 0.000 2.894 143 T HA 0.754 5.104 4.350 0.000 0.000 0.309 143 T C -1.143 173.563 174.700 0.011 0.000 1.208 143 T CA -0.387 61.633 62.100 -0.133 0.000 1.016 143 T CB 2.007 70.842 68.868 -0.055 0.000 1.192 143 T HN 0.632 nan 8.240 nan 0.000 0.491 144 T N 1.821 116.358 114.554 -0.029 0.000 2.923 144 T HA 0.713 5.063 4.350 0.000 0.000 0.311 144 T C -1.718 172.993 174.700 0.019 0.000 1.183 144 T CA -0.585 61.566 62.100 0.085 0.000 1.020 144 T CB 1.156 70.165 68.868 0.234 0.000 1.165 144 T HN 0.358 nan 8.240 nan 0.000 0.482 145 L N 2.218 123.459 121.223 0.030 0.000 2.476 145 L HA 0.527 4.867 4.340 0.000 0.000 0.269 145 L C -0.383 176.503 176.870 0.027 0.000 0.965 145 L CA -0.532 54.318 54.840 0.015 0.000 0.845 145 L CB 2.141 44.211 42.059 0.017 0.000 1.259 145 L HN 0.525 nan 8.230 nan 0.000 0.403 146 E N 1.496 121.708 120.200 0.021 0.000 2.216 146 E HA 0.750 5.100 4.350 0.000 0.000 0.279 146 E C -1.290 175.338 176.600 0.047 0.000 0.997 146 E CA -0.411 56.012 56.400 0.038 0.000 0.817 146 E CB 1.883 31.608 29.700 0.042 0.000 1.096 146 E HN 0.305 nan 8.360 nan 0.000 0.393 147 V N 4.937 124.883 119.914 0.052 0.000 2.524 147 V HA 0.290 4.410 4.120 0.000 0.000 0.297 147 V C -1.327 174.800 176.094 0.056 0.000 1.035 147 V CA -0.717 61.615 62.300 0.053 0.000 0.867 147 V CB 1.154 33.006 31.823 0.048 0.000 1.004 147 V HN 0.474 nan 8.190 nan 0.000 0.426 148 L N 4.066 125.323 121.223 0.057 0.000 2.408 148 L HA 0.477 4.817 4.340 0.000 0.000 0.257 148 L C 0.472 177.369 176.870 0.045 0.000 1.053 148 L CA -0.019 54.852 54.840 0.051 0.000 0.922 148 L CB 0.858 42.949 42.059 0.053 0.000 1.261 148 L HN 0.529 nan 8.230 nan 0.000 0.458 164 E N 0.234 120.460 120.200 0.044 0.000 2.713 164 E HA 0.231 4.581 4.350 0.000 0.000 0.201 164 E C 1.620 178.287 176.600 0.111 0.000 0.935 164 E CA -0.338 56.100 56.400 0.062 0.000 1.273 164 E CB 0.325 30.053 29.700 0.047 0.000 1.221 164 E HN 0.267 nan 8.360 nan 0.000 0.547 165 K N 1.562 122.032 120.400 0.118 0.000 2.334 165 K HA 0.075 4.395 4.320 0.000 0.000 0.195 165 K C 1.758 178.476 176.600 0.196 0.000 1.045 165 K CA 0.706 57.102 56.287 0.182 0.000 1.004 165 K CB 0.262 32.843 32.500 0.136 0.000 0.837 165 K HN -0.084 nan 8.250 nan 0.000 0.510 166 T N 1.911 116.541 114.554 0.126 0.000 2.699 166 T HA -0.122 4.228 4.350 0.000 0.000 0.268 166 T C 1.390 176.155 174.700 0.110 0.000 1.036 166 T CA 1.467 63.635 62.100 0.112 0.000 1.147 166 T CB -0.099 68.799 68.868 0.050 0.000 0.862 166 T HN 0.255 nan 8.240 nan 0.000 0.446 167 E N 0.541 120.781 120.200 0.067 0.000 2.085 167 E HA -0.073 4.277 4.350 0.000 0.000 0.194 167 E C 1.727 178.384 176.600 0.095 0.000 0.994 167 E CA 0.827 57.247 56.400 0.034 0.000 0.801 167 E CB -0.597 29.126 29.700 0.040 0.000 0.743 167 E HN 0.589 nan 8.360 nan 0.000 0.453 168 F N 1.764 121.709 119.950 -0.009 0.000 2.134 168 F HA -0.180 4.347 4.527 0.000 0.000 0.299 168 F C 1.704 177.488 175.800 -0.026 0.000 1.097 168 F CA 1.396 59.333 58.000 -0.104 0.000 1.264 168 F CB -0.279 38.565 39.000 -0.260 0.000 1.001 168 F HN -0.003 nan 8.300 nan 0.000 0.479 169 N N -0.350 118.377 118.700 0.046 0.000 2.272 169 N HA -0.182 4.558 4.740 0.000 0.000 0.185 169 N C 1.553 177.014 175.510 -0.082 0.000 1.014 169 N CA 1.390 54.422 53.050 -0.031 0.000 0.870 169 N CB -0.528 38.035 38.487 0.126 0.000 0.975 169 N HN 0.420 nan 8.380 nan 0.000 0.433 170 H N -0.166 118.822 119.070 -0.136 0.000 2.363 170 H HA 0.185 4.741 4.556 0.000 0.000 0.301 170 H C 1.934 177.164 175.328 -0.163 0.000 1.074 170 H CA 0.923 56.907 56.048 -0.106 0.000 1.354 170 H CB -0.091 29.637 29.762 -0.056 0.000 1.397 170 H HN 0.132 nan 8.280 nan 0.000 0.516 171 I N -0.022 120.470 120.570 -0.130 0.000 2.226 171 I HA -0.250 3.920 4.170 0.000 0.000 0.245 171 I C 2.202 178.135 176.117 -0.307 0.000 1.100 171 I CA 1.531 62.704 61.300 -0.212 0.000 1.374 171 I CB -0.095 37.744 38.000 -0.269 0.000 1.057 171 I HN 0.257 nan 8.210 nan 0.000 0.413 172 D N 0.687 120.766 120.400 -0.535 0.000 2.116 172 D HA -0.271 4.369 4.640 0.000 0.000 0.193 172 D C 2.014 178.202 176.300 -0.185 0.000 0.998 172 D CA 1.542 55.287 54.000 -0.426 0.000 0.836 172 D CB -0.014 40.492 40.800 -0.490 0.000 0.951 172 D HN 0.217 nan 8.370 nan 0.000 0.449 173 E N 0.293 120.391 120.200 -0.170 0.000 2.023 173 E HA -0.159 4.191 4.350 0.000 0.000 0.196 173 E C 2.340 178.882 176.600 -0.096 0.000 1.003 173 E CA 1.194 57.528 56.400 -0.110 0.000 0.809 173 E CB -0.681 28.932 29.700 -0.145 0.000 0.755 173 E HN 0.427 nan 8.360 nan 0.000 0.449 174 I N 0.387 120.898 120.570 -0.098 0.000 2.074 174 I HA -0.351 3.820 4.170 0.000 0.000 0.238 174 I C 2.156 178.242 176.117 -0.052 0.000 1.037 174 I CA 1.326 62.589 61.300 -0.062 0.000 1.301 174 I CB -0.448 37.525 38.000 -0.045 0.000 1.016 174 I HN 0.261 nan 8.210 nan 0.000 0.400 175 I N 0.402 120.945 120.570 -0.046 0.000 2.315 175 I HA -0.319 3.851 4.170 0.000 0.000 0.251 175 I C 2.584 178.692 176.117 -0.014 0.000 1.125 175 I CA 1.572 62.874 61.300 0.004 0.000 1.392 175 I CB -1.556 36.470 38.000 0.043 0.000 1.065 175 I HN 0.345 nan 8.210 nan 0.000 0.424 176 R N 0.977 121.437 120.500 -0.066 0.000 2.082 176 R HA -0.196 4.144 4.340 0.000 0.000 0.234 176 R C 2.464 178.585 176.300 -0.299 0.000 1.136 176 R CA 1.589 57.559 56.100 -0.216 0.000 0.935 176 R CB -0.125 30.059 30.300 -0.193 0.000 0.842 176 R HN 0.104 nan 8.270 nan 0.000 0.430 177 R N 0.445 120.800 120.500 -0.241 0.000 2.132 177 R HA -0.164 4.176 4.340 0.000 0.000 0.233 177 R C 2.271 178.570 176.300 -0.002 0.000 1.125 177 R CA 2.458 58.464 56.100 -0.157 0.000 0.914 177 R CB -0.899 29.371 30.300 -0.050 0.000 0.845 177 R HN 0.290 nan 8.270 nan 0.000 0.431 178 I N 0.220 120.792 120.570 0.004 0.000 2.113 178 I HA -0.393 3.777 4.170 0.000 0.000 0.242 178 I C 2.463 178.557 176.117 -0.037 0.000 1.057 178 I CA 1.661 62.973 61.300 0.020 0.000 1.314 178 I CB -0.618 37.390 38.000 0.013 0.000 1.022 178 I HN 0.341 nan 8.210 nan 0.000 0.408 179 A N 1.087 123.835 122.820 -0.120 0.000 1.884 179 A HA -0.239 4.081 4.320 0.000 0.000 0.219 179 A C 2.285 179.730 177.584 -0.232 0.000 1.197 179 A CA 2.018 53.907 52.037 -0.247 0.000 0.637 179 A CB -1.107 17.547 19.000 -0.577 0.000 0.827 179 A HN 0.453 nan 8.150 nan 0.000 0.450 180 L N -1.049 120.076 121.223 -0.163 0.000 2.141 180 L HA -0.155 4.185 4.340 0.000 0.000 0.209 180 L C 3.021 179.952 176.870 0.102 0.000 1.094 180 L CA 0.944 55.864 54.840 0.133 0.000 0.763 180 L CB -0.543 41.555 42.059 0.064 0.000 0.908 180 L HN 0.444 nan 8.230 nan 0.000 0.437 181 A N -0.486 122.241 122.820 -0.156 0.000 1.969 181 A HA -0.051 4.269 4.320 0.000 0.000 0.218 181 A C 1.181 178.731 177.584 -0.057 0.000 1.169 181 A CA 1.087 52.963 52.037 -0.269 0.000 0.635 181 A CB -0.052 18.941 19.000 -0.011 0.000 0.810 181 A HN 0.220 nan 8.150 nan 0.000 0.445 182 R N -1.060 119.452 120.500 0.020 0.000 2.494 182 R HA 0.306 4.646 4.340 0.000 0.000 0.284 182 R C -0.812 175.538 176.300 0.083 0.000 1.525 182 R CA -0.471 55.654 56.100 0.040 0.000 1.460 182 R CB -0.191 30.117 30.300 0.012 0.000 1.134 182 R HN 0.322 nan 8.270 nan 0.000 0.592 183 F N 1.555 121.445 119.950 -0.100 0.000 2.641 183 F HA -0.107 4.420 4.527 0.000 0.000 0.298 183 F C 1.764 177.542 175.800 -0.036 0.000 1.146 183 F CA 1.194 59.156 58.000 -0.063 0.000 1.464 183 F CB 0.220 39.181 39.000 -0.064 0.000 1.101 183 F HN 0.373 nan 8.300 nan 0.000 0.585 184 D N -0.397 120.066 120.400 0.106 0.000 2.325 184 D HA 0.032 4.672 4.640 0.000 0.000 0.225 184 D C 0.158 176.474 176.300 0.026 0.000 1.096 184 D CA 0.419 54.453 54.000 0.056 0.000 0.844 184 D CB 0.070 40.893 40.800 0.038 0.000 0.925 184 D HN 0.136 nan 8.370 nan 0.000 0.513 185 V N 0.426 120.346 119.914 0.010 0.000 2.567 185 V HA 0.309 4.429 4.120 0.000 0.000 0.298 185 V C -0.567 175.529 176.094 0.004 0.000 1.047 185 V CA -0.460 61.844 62.300 0.007 0.000 0.880 185 V CB 1.525 33.354 31.823 0.011 0.000 1.009 185 V HN 0.056 nan 8.190 nan 0.000 0.429 186 T N 8.254 122.814 114.554 0.009 0.000 2.928 186 T HA 0.505 4.855 4.350 0.000 0.000 0.305 186 T C -0.077 174.638 174.700 0.025 0.000 1.035 186 T CA 0.537 62.646 62.100 0.015 0.000 1.145 186 T CB 0.065 68.937 68.868 0.008 0.000 0.963 186 T HN 0.650 nan 8.240 nan 0.000 0.545 187 I N 3.108 123.705 120.570 0.045 0.000 2.534 187 I HA 0.346 4.516 4.170 0.000 0.000 0.288 187 I C -0.499 175.593 176.117 -0.043 0.000 1.077 187 I CA -0.943 60.380 61.300 0.039 0.000 1.051 187 I CB 1.850 39.924 38.000 0.123 0.000 1.234 187 I HN 0.526 nan 8.210 nan 0.000 0.425 188 N N 6.585 125.252 118.700 -0.055 0.000 2.524 188 N HA 0.391 5.131 4.740 0.000 0.000 0.261 188 N C -1.378 174.090 175.510 -0.070 0.000 0.998 188 N CA -0.542 52.449 53.050 -0.098 0.000 0.915 188 N CB 2.918 41.369 38.487 -0.060 0.000 1.187 188 N HN 0.372 nan 8.380 nan 0.000 0.507 189 L N 2.333 123.492 121.223 -0.107 0.000 2.272 189 L HA 0.472 4.812 4.340 0.000 0.000 0.289 189 L C 0.163 177.059 176.870 0.043 0.000 1.032 189 L CA -0.130 54.700 54.840 -0.017 0.000 0.810 189 L CB 1.012 43.053 42.059 -0.030 0.000 1.205 189 L HN 0.537 nan 8.230 nan 0.000 0.422 190 S N 3.757 119.510 115.700 0.089 0.000 2.638 190 S HA 0.610 5.080 4.470 0.000 0.000 0.302 190 S C -1.048 173.652 174.600 0.167 0.000 1.096 190 S CA -0.595 57.662 58.200 0.094 0.000 0.953 190 S CB 1.303 64.529 63.200 0.045 0.000 1.107 190 S HN 0.841 nan 8.310 nan 0.000 0.503 191 H N 1.052 120.084 119.070 -0.063 0.000 3.018 191 H HA 0.333 4.889 4.556 0.000 0.000 0.334 191 H C -0.702 174.547 175.328 -0.130 0.000 0.983 191 H CA -0.679 55.277 56.048 -0.155 0.000 1.363 191 H CB 0.501 29.957 29.762 -0.509 0.000 1.668 191 H HN 0.898 nan 8.280 nan 0.000 0.513 192 N N 3.566 122.215 118.700 -0.084 0.000 2.714 192 N HA -0.201 4.539 4.740 0.000 0.000 0.253 192 N C 1.084 176.545 175.510 -0.080 0.000 1.024 192 N CA 1.254 54.219 53.050 -0.142 0.000 0.726 192 N CB -1.400 36.914 38.487 -0.287 0.000 0.908 192 N HN 1.119 nan 8.380 nan 0.000 0.542 193 G N -1.043 107.738 108.800 -0.030 0.000 2.220 193 G HA2 -0.412 3.548 3.960 0.000 0.000 0.269 193 G HA3 -0.412 3.548 3.960 0.000 0.000 0.269 193 G C 0.125 175.008 174.900 -0.027 0.000 0.977 193 G CA 1.152 46.238 45.100 -0.024 0.000 0.634 193 G HN 0.708 nan 8.290 nan 0.000 0.539 194 K N 1.196 121.573 120.400 -0.038 0.000 2.267 194 K HA 0.554 4.874 4.320 0.000 0.000 0.282 194 K C 0.698 177.288 176.600 -0.017 0.000 1.078 194 K CA -0.899 55.366 56.287 -0.038 0.000 0.903 194 K CB 0.163 32.623 32.500 -0.065 0.000 1.111 194 K HN 0.035 nan 8.250 nan 0.000 0.475 195 I N 6.567 127.127 120.570 -0.017 0.000 2.662 195 I HA -0.098 4.072 4.170 0.000 0.000 0.285 195 I C 0.751 176.860 176.117 -0.014 0.000 1.161 195 I CA 0.540 61.831 61.300 -0.016 0.000 1.415 195 I CB 0.790 38.774 38.000 -0.028 0.000 1.385 195 I HN 0.638 nan 8.210 nan 0.000 0.552 196 V N 7.987 127.903 119.914 0.003 0.000 2.521 196 V HA 0.130 4.250 4.120 0.000 0.000 0.239 196 V C 0.724 176.797 176.094 -0.035 0.000 1.053 196 V CA 0.754 63.072 62.300 0.029 0.000 1.073 196 V CB -0.092 31.832 31.823 0.170 0.000 0.746 196 V HN 0.730 nan 8.190 nan 0.000 0.476 197 R N 0.379 120.800 120.500 -0.132 0.000 2.698 197 R HA 0.650 4.990 4.340 0.000 0.000 0.275 197 R C -1.131 174.910 176.300 -0.431 0.000 1.001 197 R CA -0.561 55.340 56.100 -0.332 0.000 0.896 197 R CB 2.029 31.984 30.300 -0.576 0.000 1.218 197 R HN 0.199 nan 8.270 nan 0.000 0.462 198 Q N 2.338 121.886 119.800 -0.419 0.000 2.490 198 Q HA 0.256 4.596 4.340 0.000 0.000 0.255 198 Q C -1.574 174.303 176.000 -0.204 0.000 0.997 198 Q CA -0.644 54.989 55.803 -0.282 0.000 0.709 198 Q CB 0.989 29.651 28.738 -0.127 0.000 1.255 198 Q HN 0.632 nan 8.270 nan 0.000 0.486 199 Y N 2.489 122.746 120.300 -0.071 0.000 2.650 199 Y HA 0.335 4.885 4.550 0.000 0.000 0.343 199 Y C 0.550 176.384 175.900 -0.109 0.000 1.078 199 Y CA -0.643 57.388 58.100 -0.116 0.000 1.356 199 Y CB 0.250 38.618 38.460 -0.153 0.000 1.204 199 Y HN 0.341 nan 8.280 nan 0.000 0.508 200 R N 1.533 122.060 120.500 0.045 0.000 2.643 200 R HA 0.482 4.822 4.340 0.000 0.000 0.270 200 R C 0.288 176.579 176.300 -0.014 0.000 1.061 200 R CA -0.212 55.893 56.100 0.009 0.000 1.107 200 R CB 0.652 30.956 30.300 0.006 0.000 0.999 200 R HN 0.743 nan 8.270 nan 0.000 0.460 201 A N 2.481 125.298 122.820 -0.004 0.000 2.332 201 A HA 0.306 4.626 4.320 0.000 0.000 0.258 201 A C -0.388 177.209 177.584 0.022 0.000 1.087 201 A CA -0.431 51.605 52.037 -0.002 0.000 0.802 201 A CB 0.860 19.867 19.000 0.011 0.000 1.042 201 A HN 0.450 nan 8.150 nan 0.000 0.489 202 V N 4.252 124.199 119.914 0.057 0.000 2.384 202 V HA 0.349 4.469 4.120 0.000 0.000 0.287 202 V C -1.531 174.611 176.094 0.079 0.000 1.020 202 V CA -0.992 61.365 62.300 0.095 0.000 0.850 202 V CB 1.133 33.074 31.823 0.197 0.000 0.987 202 V HN 0.995 nan 8.190 nan 0.000 0.436 203 P HA 0.120 nan 4.420 nan 0.000 0.296 203 P C -0.182 177.142 177.300 0.040 0.000 1.295 203 P CA -0.446 62.679 63.100 0.042 0.000 0.754 203 P CB 0.579 32.299 31.700 0.033 0.000 1.311 204 E N -0.196 120.019 120.200 0.026 0.000 2.328 204 E HA 0.206 4.556 4.350 0.000 0.000 0.265 204 E C 0.745 177.357 176.600 0.019 0.000 1.057 204 E CA 0.637 57.047 56.400 0.016 0.000 0.916 204 E CB -0.660 29.045 29.700 0.009 0.000 0.993 204 E HN 0.721 nan 8.360 nan 0.000 0.446 205 G N 3.740 112.549 108.800 0.015 0.000 2.372 205 G HA2 -0.217 3.743 3.960 0.000 0.000 0.290 205 G HA3 -0.217 3.743 3.960 0.000 0.000 0.290 205 G C 0.523 175.445 174.900 0.037 0.000 0.965 205 G CA 0.463 45.574 45.100 0.018 0.000 1.263 205 G HN 0.673 nan 8.290 nan 0.000 0.498 206 G N -1.018 107.816 108.800 0.058 0.000 3.008 206 G HA2 0.564 4.524 3.960 0.000 0.000 0.181 206 G HA3 0.564 4.524 3.960 0.000 0.000 0.181 206 G C -0.167 174.792 174.900 0.098 0.000 1.309 206 G CA -0.439 44.703 45.100 0.070 0.000 1.009 206 G HN 0.366 nan 8.290 nan 0.000 0.584 207 Q N 0.371 120.232 119.800 0.102 0.000 2.431 207 Q HA 0.274 4.614 4.340 0.000 0.000 0.234 207 Q C 1.275 177.383 176.000 0.180 0.000 1.203 207 Q CA 0.176 56.051 55.803 0.121 0.000 0.902 207 Q CB 0.785 29.575 28.738 0.088 0.000 1.455 207 Q HN 0.526 nan 8.270 nan 0.000 0.515 208 K N 1.773 122.322 120.400 0.248 0.000 2.167 208 K HA -0.106 4.214 4.320 0.000 0.000 0.203 208 K C 1.002 177.809 176.600 0.344 0.000 1.052 208 K CA 0.748 57.281 56.287 0.411 0.000 0.956 208 K CB 0.504 33.281 32.500 0.461 0.000 0.735 208 K HN 0.355 nan 8.250 nan 0.000 0.451 209 E N 0.692 121.021 120.200 0.216 0.000 2.058 209 E HA -0.195 4.155 4.350 0.000 0.000 0.194 209 E C 1.828 178.452 176.600 0.040 0.000 0.997 209 E CA 1.194 57.640 56.400 0.078 0.000 0.801 209 E CB -0.036 29.709 29.700 0.077 0.000 0.746 209 E HN 0.057 nan 8.360 nan 0.000 0.450 210 R N 0.481 121.020 120.500 0.065 0.000 2.132 210 R HA -0.127 4.213 4.340 0.000 0.000 0.233 210 R C 2.343 178.650 176.300 0.012 0.000 1.125 210 R CA 2.167 58.290 56.100 0.038 0.000 0.914 210 R CB -0.419 29.907 30.300 0.044 0.000 0.845 210 R HN 0.083 nan 8.270 nan 0.000 0.431 211 R N 0.054 120.551 120.500 -0.004 0.000 2.103 211 R HA -0.184 4.156 4.340 0.000 0.000 0.242 211 R C 2.223 178.426 176.300 -0.161 0.000 1.142 211 R CA 1.917 57.944 56.100 -0.123 0.000 0.960 211 R CB -0.548 29.549 30.300 -0.339 0.000 0.858 211 R HN 0.285 nan 8.270 nan 0.000 0.439 212 L N 0.444 121.632 121.223 -0.059 0.000 2.042 212 L HA -0.050 4.290 4.340 0.000 0.000 0.210 212 L C 2.144 178.956 176.870 -0.097 0.000 1.076 212 L CA 2.405 57.190 54.840 -0.092 0.000 0.749 212 L CB -0.966 40.919 42.059 -0.289 0.000 0.893 212 L HN 0.267 nan 8.230 nan 0.000 0.432 213 G N -1.106 107.661 108.800 -0.055 0.000 2.418 213 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 213 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 213 G C 1.573 176.479 174.900 0.010 0.000 1.158 213 G CA 0.706 45.800 45.100 -0.011 0.000 0.771 213 G HN 0.646 nan 8.290 nan 0.000 0.545 214 A N 0.356 123.188 122.820 0.021 0.000 2.015 214 A HA 0.179 4.499 4.320 0.000 0.000 0.219 214 A C 2.315 179.995 177.584 0.159 0.000 1.163 214 A CA 1.028 53.125 52.037 0.101 0.000 0.646 214 A CB -0.211 18.885 19.000 0.160 0.000 0.806 214 A HN 0.411 nan 8.150 nan 0.000 0.448 215 I N -1.630 118.914 120.570 -0.044 0.000 2.703 215 I HA -0.115 4.055 4.170 0.000 0.000 0.259 215 I C 1.257 177.313 176.117 -0.101 0.000 1.151 215 I CA 0.626 61.807 61.300 -0.199 0.000 1.470 215 I CB 0.016 37.704 38.000 -0.520 0.000 1.112 215 I HN 0.309 nan 8.210 nan 0.000 0.437 216 C N 0.950 120.198 119.300 -0.086 0.000 3.336 216 C HA 0.584 5.044 4.460 0.000 0.000 0.291 216 C C 1.129 176.126 174.990 0.011 0.000 1.363 216 C CA -0.298 58.673 59.018 -0.078 0.000 1.737 216 C CB -0.803 26.793 27.740 -0.240 0.000 2.274 216 C HN 0.665 nan 8.230 nan 0.000 0.663 217 G N 1.164 109.984 108.800 0.033 0.000 2.787 217 G HA2 -0.184 3.776 3.960 0.000 0.000 0.685 217 G HA3 -0.184 3.776 3.960 0.000 0.000 0.685 217 G C 0.602 175.544 174.900 0.070 0.000 1.437 217 G CA 0.192 45.324 45.100 0.053 0.000 0.872 217 G HN 0.386 nan 8.290 nan 0.000 0.566 218 T N -0.281 114.304 114.554 0.052 0.000 2.915 218 T HA 0.165 4.515 4.350 0.000 0.000 0.269 218 T C 2.721 177.452 174.700 0.051 0.000 1.071 218 T CA 2.687 64.812 62.100 0.042 0.000 1.132 218 T CB -0.471 68.413 68.868 0.026 0.000 0.878 218 T HN 2.025 nan 8.240 nan 0.000 0.479 219 A N 0.827 123.686 122.820 0.066 0.000 1.873 219 A HA -0.031 4.290 4.320 0.000 0.000 0.218 219 A C 2.059 179.698 177.584 0.092 0.000 1.193 219 A CA 1.978 54.056 52.037 0.068 0.000 0.629 219 A CB -1.290 17.755 19.000 0.074 0.000 0.826 219 A HN 0.667 nan 8.150 nan 0.000 0.447 220 F N -0.077 119.860 119.950 -0.021 0.000 2.098 220 F HA -0.041 4.486 4.527 0.000 0.000 0.294 220 F C 1.959 177.729 175.800 -0.050 0.000 1.107 220 F CA 1.569 59.552 58.000 -0.028 0.000 1.234 220 F CB -0.390 38.587 39.000 -0.039 0.000 1.002 220 F HN 0.196 nan 8.300 nan 0.000 0.472 221 L N 0.658 121.946 121.223 0.108 0.000 2.103 221 L HA -0.296 4.044 4.340 0.000 0.000 0.215 221 L C 2.195 178.990 176.870 -0.125 0.000 1.080 221 L CA 2.173 56.984 54.840 -0.049 0.000 0.764 221 L CB -0.602 41.455 42.059 -0.003 0.000 0.890 221 L HN 0.276 nan 8.230 nan 0.000 0.435 222 E N -1.150 119.003 120.200 -0.079 0.000 2.152 222 E HA -0.184 4.166 4.350 0.000 0.000 0.192 222 E C 1.776 178.319 176.600 -0.095 0.000 0.983 222 E CA 0.777 57.141 56.400 -0.060 0.000 0.818 222 E CB 0.092 29.782 29.700 -0.017 0.000 0.758 222 E HN 0.527 nan 8.360 nan 0.000 0.467 223 Q N -0.536 119.159 119.800 -0.176 0.000 2.319 223 Q HA 0.199 4.539 4.340 0.000 0.000 0.202 223 Q C -0.151 175.653 176.000 -0.327 0.000 0.896 223 Q CA -0.026 55.660 55.803 -0.196 0.000 0.942 223 Q CB 0.639 29.284 28.738 -0.155 0.000 1.083 223 Q HN 0.089 nan 8.270 nan 0.000 0.510 224 A N 1.176 123.724 122.820 -0.453 0.000 2.524 224 A HA 0.237 4.557 4.320 0.000 0.000 0.250 224 A C -0.298 177.260 177.584 -0.043 0.000 1.078 224 A CA 0.137 51.931 52.037 -0.405 0.000 0.761 224 A CB -0.128 18.610 19.000 -0.436 0.000 1.012 224 A HN 0.324 nan 8.150 nan 0.000 0.500 225 L N 3.195 124.449 121.223 0.052 0.000 2.301 225 L HA 0.438 4.778 4.340 0.000 0.000 0.278 225 L C 0.727 177.693 176.870 0.160 0.000 1.022 225 L CA -0.473 54.412 54.840 0.075 0.000 0.854 225 L CB 1.222 43.271 42.059 -0.017 0.000 1.226 225 L HN 0.841 nan 8.230 nan 0.000 0.429 226 A N 5.392 128.337 122.820 0.209 0.000 2.477 226 A HA 0.423 4.743 4.320 0.000 0.000 0.246 226 A C -0.352 177.162 177.584 -0.117 0.000 1.078 226 A CA 0.099 52.118 52.037 -0.030 0.000 0.770 226 A CB 0.373 19.398 19.000 0.040 0.000 1.011 226 A HN 0.742 nan 8.150 nan 0.000 0.494 227 I N 0.870 121.299 120.570 -0.235 0.000 2.582 227 I HA 0.608 4.778 4.170 0.000 0.000 0.292 227 I C -1.082 174.972 176.117 -0.105 0.000 1.066 227 I CA -0.455 60.759 61.300 -0.143 0.000 1.053 227 I CB 1.930 39.808 38.000 -0.202 0.000 1.241 227 I HN 0.739 nan 8.210 nan 0.000 0.421 228 E N 7.713 127.951 120.200 0.063 0.000 2.279 228 E HA 0.324 4.674 4.350 0.000 0.000 0.252 228 E C -1.953 174.845 176.600 0.330 0.000 0.894 228 E CA -0.495 55.964 56.400 0.099 0.000 0.785 228 E CB 1.638 31.353 29.700 0.026 0.000 1.237 228 E HN 0.536 nan 8.360 nan 0.000 0.418 229 W N 2.744 124.004 121.300 -0.067 0.000 2.844 229 W HA 0.452 5.112 4.660 -0.000 0.000 0.340 229 W C -0.806 175.833 176.519 0.201 0.000 1.093 229 W CA -0.581 56.762 57.345 -0.003 0.000 1.212 229 W CB 2.360 31.668 29.460 -0.254 0.000 1.422 229 W HN 0.431 nan 8.180 nan 0.000 0.515 230 Q N 3.102 123.017 119.800 0.193 0.000 2.313 230 Q HA 0.200 4.540 4.340 0.000 0.000 0.260 230 Q C -1.789 174.355 176.000 0.240 0.000 0.972 230 Q CA -0.302 55.626 55.803 0.208 0.000 0.886 230 Q CB 1.670 30.455 28.738 0.080 0.000 1.373 230 Q HN 0.707 nan 8.270 nan 0.000 0.416 231 H N 2.997 121.954 119.070 -0.189 0.000 2.607 231 H HA 0.348 4.904 4.556 0.000 0.000 0.248 231 H C 0.445 175.627 175.328 -0.243 0.000 1.355 231 H CA -0.154 55.750 56.048 -0.240 0.000 1.524 231 H CB 1.427 31.003 29.762 -0.311 0.000 1.563 231 H HN 1.037 nan 8.280 nan 0.000 0.509 232 G N 2.408 111.175 108.800 -0.056 0.000 2.557 232 G HA2 -0.386 3.574 3.960 0.000 0.000 0.292 232 G HA3 -0.386 3.574 3.960 0.000 0.000 0.292 232 G C 0.907 175.767 174.900 -0.066 0.000 1.162 232 G CA 0.513 45.574 45.100 -0.065 0.000 0.964 232 G HN 0.557 nan 8.290 nan 0.000 0.541 233 D N 1.115 121.472 120.400 -0.073 0.000 2.234 233 D HA 0.040 4.680 4.640 0.000 0.000 0.205 233 D C 1.384 177.638 176.300 -0.077 0.000 0.962 233 D CA 0.559 54.528 54.000 -0.053 0.000 0.855 233 D CB 0.113 40.897 40.800 -0.027 0.000 0.951 233 D HN 0.312 nan 8.370 nan 0.000 0.500 234 L N 2.078 123.177 121.223 -0.207 0.000 2.410 234 L HA 0.170 4.510 4.340 0.000 0.000 0.273 234 L C 0.003 176.771 176.870 -0.170 0.000 1.144 234 L CA 0.732 55.351 54.840 -0.367 0.000 0.863 234 L CB 0.670 42.052 42.059 -1.129 0.000 1.140 234 L HN -0.137 nan 8.230 nan 0.000 0.463 235 T N 4.277 118.956 114.554 0.208 0.000 2.928 235 T HA 0.487 4.837 4.350 0.000 0.000 0.296 235 T C -0.661 174.280 174.700 0.402 0.000 1.000 235 T CA -0.479 61.828 62.100 0.344 0.000 0.989 235 T CB 2.293 71.252 68.868 0.152 0.000 1.005 235 T HN 0.300 nan 8.240 nan 0.000 0.442 236 L N 4.101 125.529 121.223 0.342 0.000 2.388 236 L HA 0.582 4.922 4.340 0.000 0.000 0.267 236 L C -0.519 176.367 176.870 0.026 0.000 0.995 236 L CA -0.359 54.529 54.840 0.081 0.000 0.864 236 L CB 0.525 42.423 42.059 -0.269 0.000 1.216 236 L HN 0.516 nan 8.230 nan 0.000 0.430 237 R N 2.908 123.426 120.500 0.029 0.000 2.875 237 R HA 0.979 5.319 4.340 0.000 0.000 0.251 237 R C -0.041 176.219 176.300 -0.066 0.000 1.123 237 R CA -0.536 55.523 56.100 -0.068 0.000 1.064 237 R CB 1.541 31.771 30.300 -0.117 0.000 1.205 237 R HN 0.782 nan 8.270 nan 0.000 0.503 238 G N -0.183 108.402 108.800 -0.359 0.000 2.306 238 G HA2 -0.045 3.915 3.960 0.000 0.000 0.262 238 G HA3 -0.045 3.915 3.960 0.000 0.000 0.262 238 G C -1.730 172.816 174.900 -0.591 0.000 1.263 238 G CA -0.827 44.015 45.100 -0.430 0.000 1.088 238 G HN 0.432 nan 8.290 nan 0.000 0.489 239 W N -1.116 120.310 121.300 0.210 0.000 3.031 239 W HA 0.667 5.327 4.660 0.000 0.000 0.337 239 W C -0.830 175.842 176.519 0.255 0.000 1.187 239 W CA -0.799 56.668 57.345 0.202 0.000 1.166 239 W CB 2.179 31.804 29.460 0.276 0.000 1.437 239 W HN 0.565 nan 8.180 nan 0.000 0.551 240 V N 1.394 121.515 119.914 0.345 0.000 2.668 240 V HA 0.448 4.568 4.120 0.000 0.000 0.304 240 V C 0.003 176.119 176.094 0.037 0.000 1.071 240 V CA -0.866 61.574 62.300 0.233 0.000 0.894 240 V CB 1.388 33.259 31.823 0.079 0.000 1.008 240 V HN 0.624 nan 8.190 nan 0.000 0.425 241 A N 2.961 125.770 122.820 -0.019 0.000 2.425 241 A HA 0.388 4.708 4.320 0.000 0.000 0.249 241 A C 0.265 177.804 177.584 -0.075 0.000 1.084 241 A CA -0.083 51.848 52.037 -0.177 0.000 0.781 241 A CB 0.159 19.068 19.000 -0.151 0.000 1.019 241 A HN 0.900 nan 8.150 nan 0.000 0.490 242 D N 3.128 123.464 120.400 -0.106 0.000 2.479 242 D HA 0.062 4.702 4.640 0.000 0.000 0.257 242 D C -1.414 174.851 176.300 -0.058 0.000 1.230 242 D CA -1.343 52.591 54.000 -0.110 0.000 0.912 242 D CB 0.704 41.390 40.800 -0.190 0.000 1.130 242 D HN 0.150 nan 8.370 nan 0.000 0.515 243 P HA -0.212 nan 4.420 nan 0.000 0.215 243 P C 1.333 178.645 177.300 0.020 0.000 1.163 243 P CA 1.118 64.216 63.100 -0.003 0.000 0.894 243 P CB -0.001 31.689 31.700 -0.017 0.000 0.791 244 N N -1.158 117.536 118.700 -0.011 0.000 2.182 244 N HA -0.208 4.532 4.740 0.000 0.000 0.192 244 N C 0.549 176.218 175.510 0.264 0.000 1.007 244 N CA 1.034 54.118 53.050 0.057 0.000 0.873 244 N CB -0.222 38.234 38.487 -0.051 0.000 0.998 244 N HN 0.403 nan 8.380 nan 0.000 0.436 245 H N -1.122 117.937 119.070 -0.017 0.000 2.481 245 H HA 0.173 4.729 4.556 0.000 0.000 0.273 245 H C -0.579 174.742 175.328 -0.013 0.000 1.145 245 H CA -0.421 55.617 56.048 -0.017 0.000 0.964 245 H CB 0.607 30.353 29.762 -0.026 0.000 1.722 245 H HN -0.038 nan 8.280 nan 0.000 0.573 246 T N 2.128 116.747 114.554 0.109 0.000 2.753 246 T HA 0.108 4.458 4.350 0.000 0.000 0.297 246 T C 0.616 175.347 174.700 0.052 0.000 0.981 246 T CA -0.563 61.579 62.100 0.071 0.000 0.956 246 T CB 1.032 69.938 68.868 0.063 0.000 0.936 246 T HN 0.389 nan 8.240 nan 0.000 0.463 247 T N 1.777 116.356 114.554 0.042 0.000 2.913 247 T HA 0.332 4.682 4.350 0.000 0.000 0.287 247 T C -1.775 172.938 174.700 0.021 0.000 1.008 247 T CA -2.047 60.067 62.100 0.024 0.000 1.067 247 T CB 1.151 70.028 68.868 0.016 0.000 0.996 247 T HN 0.071 nan 8.240 nan 0.000 0.513 248 P HA -0.027 nan 4.420 nan 0.000 0.220 248 P C 1.389 178.685 177.300 -0.006 0.000 1.144 248 P CA 1.130 64.231 63.100 0.001 0.000 0.800 248 P CB -0.199 31.500 31.700 -0.001 0.000 0.772 249 A N -0.757 122.064 122.820 0.002 0.000 1.897 249 A HA -0.109 4.211 4.320 0.000 0.000 0.215 249 A C 2.174 179.759 177.584 0.001 0.000 1.181 249 A CA 1.139 53.176 52.037 -0.001 0.000 0.620 249 A CB -1.448 17.557 19.000 0.008 0.000 0.821 249 A HN 0.120 nan 8.150 nan 0.000 0.443 250 L N -0.619 120.620 121.223 0.027 0.000 2.056 250 L HA -0.146 4.194 4.340 0.000 0.000 0.207 250 L C 2.860 179.742 176.870 0.020 0.000 1.078 250 L CA 0.909 55.788 54.840 0.066 0.000 0.749 250 L CB -0.448 41.679 42.059 0.114 0.000 0.901 250 L HN 0.417 nan 8.230 nan 0.000 0.433 251 A N -0.649 122.169 122.820 -0.003 0.000 2.272 251 A HA -0.207 4.113 4.320 0.000 0.000 0.213 251 A C 1.989 179.494 177.584 -0.132 0.000 1.183 251 A CA 1.261 53.270 52.037 -0.048 0.000 0.719 251 A CB -0.403 18.585 19.000 -0.021 0.000 0.771 251 A HN 0.319 nan 8.150 nan 0.000 0.484 252 E N -0.054 120.068 120.200 -0.131 0.000 2.216 252 E HA 0.038 4.388 4.350 0.000 0.000 0.192 252 E C 0.304 176.704 176.600 -0.333 0.000 0.988 252 E CA 0.384 56.674 56.400 -0.182 0.000 0.834 252 E CB -0.165 29.464 29.700 -0.118 0.000 0.772 252 E HN 0.660 nan 8.360 nan 0.000 0.479 253 I N 2.132 122.489 120.570 -0.354 0.000 2.294 253 I HA 0.112 4.282 4.170 0.000 0.000 0.295 253 I C -0.301 175.327 176.117 -0.815 0.000 1.098 253 I CA 0.253 61.210 61.300 -0.571 0.000 1.277 253 I CB 0.316 38.014 38.000 -0.503 0.000 1.434 253 I HN -0.073 nan 8.210 nan 0.000 0.498 254 Q N 6.493 125.614 119.800 -1.131 0.000 3.255 254 Q HA 0.324 4.664 4.340 0.000 0.000 0.231 254 Q C -1.623 173.754 176.000 -1.038 0.000 0.935 254 Q CA -0.511 54.436 55.803 -1.427 0.000 0.714 254 Q CB 1.365 29.542 28.738 -0.935 0.000 1.345 254 Q HN 0.481 nan 8.270 nan 0.000 0.463 255 Y N 0.309 120.318 120.300 -0.486 0.000 2.335 255 Y HA 0.487 5.037 4.550 0.000 0.000 0.338 255 Y C -0.051 175.904 175.900 0.093 0.000 0.977 255 Y CA -1.265 56.733 58.100 -0.169 0.000 1.114 255 Y CB 1.646 40.055 38.460 -0.085 0.000 1.182 255 Y HN 0.458 nan 8.280 nan 0.000 0.463 256 C N 5.352 124.724 119.300 0.120 0.000 2.446 256 C HA 0.686 5.146 4.460 0.000 0.000 0.329 256 C C -1.619 173.303 174.990 -0.113 0.000 1.166 256 C CA -0.933 58.149 59.018 0.107 0.000 1.341 256 C CB -0.903 26.926 27.740 0.148 0.000 1.970 256 C HN 0.748 nan 8.230 nan 0.000 0.452 257 Y N 4.250 124.544 120.300 -0.010 0.000 2.335 257 Y HA 0.540 5.090 4.550 0.000 0.000 0.338 257 Y C 0.220 176.180 175.900 0.099 0.000 0.977 257 Y CA -0.741 57.400 58.100 0.069 0.000 1.114 257 Y CB 1.731 40.280 38.460 0.148 0.000 1.182 257 Y HN 0.452 nan 8.280 nan 0.000 0.463 258 V N 4.551 124.593 119.914 0.213 0.000 2.277 258 V HA 0.216 4.336 4.120 0.000 0.000 0.269 258 V C -0.278 175.915 176.094 0.166 0.000 1.036 258 V CA -0.941 61.458 62.300 0.165 0.000 0.821 258 V CB 0.039 31.928 31.823 0.109 0.000 1.052 258 V HN 0.947 nan 8.190 nan 0.000 0.462 259 N N 4.347 123.151 118.700 0.174 0.000 2.780 259 N HA -0.196 4.544 4.740 0.000 0.000 0.247 259 N C 1.186 176.780 175.510 0.141 0.000 1.076 259 N CA 1.338 54.467 53.050 0.132 0.000 0.688 259 N CB -1.112 37.433 38.487 0.096 0.000 0.957 259 N HN 1.293 nan 8.380 nan 0.000 0.551 260 G N -0.670 108.249 108.800 0.199 0.000 2.363 260 G HA2 -0.366 3.594 3.960 0.000 0.000 0.238 260 G HA3 -0.366 3.594 3.960 0.000 0.000 0.238 260 G C 0.094 175.173 174.900 0.298 0.000 1.062 260 G CA 0.490 45.708 45.100 0.196 0.000 0.629 260 G HN 0.474 nan 8.290 nan 0.000 0.514 261 R N 0.794 121.438 120.500 0.240 0.000 2.216 261 R HA 0.385 4.725 4.340 0.000 0.000 0.332 261 R C 0.597 176.995 176.300 0.163 0.000 1.056 261 R CA -0.609 55.608 56.100 0.193 0.000 0.901 261 R CB 0.873 31.238 30.300 0.109 0.000 1.039 261 R HN 0.375 nan 8.270 nan 0.000 0.456 262 M N 4.991 124.630 119.600 0.065 0.000 2.427 262 M HA -0.008 4.472 4.480 0.000 0.000 0.345 262 M C -0.397 175.807 176.300 -0.160 0.000 1.653 262 M CA 0.927 56.011 55.300 -0.360 0.000 1.138 262 M CB 0.267 32.544 32.600 -0.537 0.000 1.995 262 M HN 0.470 nan 8.290 nan 0.000 0.459 263 M N 3.886 123.415 119.600 -0.119 0.000 2.686 263 M HA 0.478 4.958 4.480 0.000 0.000 0.262 263 M C -0.175 176.098 176.300 -0.046 0.000 1.139 263 M CA -0.299 54.976 55.300 -0.043 0.000 0.928 263 M CB 1.487 34.090 32.600 0.005 0.000 1.482 263 M HN 0.607 nan 8.290 nan 0.000 0.545 264 R N 0.717 121.210 120.500 -0.011 0.000 3.189 264 R HA 0.219 4.559 4.340 0.000 0.000 0.222 264 R C -1.941 174.368 176.300 0.016 0.000 1.735 264 R CA -0.167 55.934 56.100 0.002 0.000 1.129 264 R CB 0.608 30.901 30.300 -0.012 0.000 1.549 264 R HN 0.637 nan 8.270 nan 0.000 0.525 265 D N 0.845 121.259 120.400 0.024 0.000 2.193 265 D HA 0.147 4.787 4.640 0.000 0.000 0.244 265 D C 1.398 177.722 176.300 0.040 0.000 1.064 265 D CA -0.548 53.470 54.000 0.030 0.000 0.845 265 D CB 1.153 41.971 40.800 0.031 0.000 1.148 265 D HN 0.348 nan 8.370 nan 0.000 0.464 266 R N 3.394 123.920 120.500 0.044 0.000 2.152 266 R HA -0.124 4.216 4.340 0.000 0.000 0.232 266 R C 1.760 178.117 176.300 0.096 0.000 1.117 266 R CA 0.907 57.041 56.100 0.057 0.000 0.981 266 R CB -0.797 29.527 30.300 0.040 0.000 0.870 266 R HN 0.524 nan 8.270 nan 0.000 0.451 267 L N 0.803 122.082 121.223 0.094 0.000 2.027 267 L HA 0.010 4.350 4.340 0.000 0.000 0.206 267 L C 2.314 179.251 176.870 0.112 0.000 1.074 267 L CA 1.445 56.370 54.840 0.142 0.000 0.745 267 L CB -0.377 41.749 42.059 0.111 0.000 0.898 267 L HN 0.038 nan 8.230 nan 0.000 0.433 268 I N 0.518 121.110 120.570 0.036 0.000 2.226 268 I HA -0.289 3.881 4.170 0.000 0.000 0.245 268 I C 2.086 178.140 176.117 -0.105 0.000 1.100 268 I CA 1.765 63.032 61.300 -0.055 0.000 1.374 268 I CB -0.617 37.342 38.000 -0.069 0.000 1.057 268 I HN 0.412 nan 8.210 nan 0.000 0.413 269 N N -0.365 118.320 118.700 -0.024 0.000 2.142 269 N HA -0.239 4.501 4.740 0.000 0.000 0.186 269 N C 1.923 177.470 175.510 0.061 0.000 1.023 269 N CA 1.115 54.166 53.050 0.002 0.000 0.852 269 N CB -0.274 38.264 38.487 0.085 0.000 0.998 269 N HN 0.359 nan 8.380 nan 0.000 0.424 270 H N 0.637 119.713 119.070 0.011 0.000 2.352 270 H HA 0.070 4.626 4.556 0.000 0.000 0.299 270 H C 1.792 177.144 175.328 0.039 0.000 1.097 270 H CA 1.815 57.892 56.048 0.047 0.000 1.311 270 H CB -0.630 29.185 29.762 0.089 0.000 1.377 270 H HN 0.214 nan 8.280 nan 0.000 0.504 271 A N 0.729 123.423 122.820 -0.211 0.000 1.865 271 A HA -0.137 4.183 4.320 0.000 0.000 0.217 271 A C 2.720 180.154 177.584 -0.250 0.000 1.191 271 A CA 1.978 53.751 52.037 -0.439 0.000 0.623 271 A CB -1.018 17.637 19.000 -0.575 0.000 0.826 271 A HN 0.469 nan 8.150 nan 0.000 0.444 272 I N -0.788 119.631 120.570 -0.251 0.000 2.208 272 I HA -0.266 3.904 4.170 0.000 0.000 0.245 272 I C 2.588 178.632 176.117 -0.121 0.000 1.097 272 I CA 1.854 63.000 61.300 -0.257 0.000 1.363 272 I CB -0.343 37.430 38.000 -0.379 0.000 1.051 272 I HN 0.403 nan 8.210 nan 0.000 0.413 273 R N 0.989 121.475 120.500 -0.023 0.000 2.096 273 R HA -0.226 4.114 4.340 0.000 0.000 0.229 273 R C 2.403 178.743 176.300 0.066 0.000 1.134 273 R CA 1.836 57.971 56.100 0.059 0.000 0.917 273 R CB -0.682 29.704 30.300 0.143 0.000 0.832 273 R HN 0.279 nan 8.270 nan 0.000 0.430 274 Q N -0.329 119.545 119.800 0.122 0.000 2.197 274 Q HA -0.270 4.070 4.340 0.000 0.000 0.211 274 Q C 1.914 178.015 176.000 0.169 0.000 0.993 274 Q CA 2.283 58.190 55.803 0.173 0.000 0.883 274 Q CB -0.291 28.523 28.738 0.126 0.000 0.916 274 Q HN 0.561 nan 8.270 nan 0.000 0.418 275 A N -0.158 122.667 122.820 0.009 0.000 1.883 275 A HA -0.222 4.098 4.320 0.000 0.000 0.217 275 A C 2.373 179.848 177.584 -0.182 0.000 1.186 275 A CA 1.684 53.530 52.037 -0.319 0.000 0.624 275 A CB -0.918 17.770 19.000 -0.520 0.000 0.822 275 A HN 0.632 nan 8.150 nan 0.000 0.444 276 C N -0.936 118.304 119.300 -0.101 0.000 2.457 276 C HA 0.017 4.477 4.460 0.000 0.000 0.278 276 C C 2.528 177.507 174.990 -0.018 0.000 1.309 276 C CA 0.861 59.842 59.018 -0.062 0.000 1.735 276 C CB -1.218 26.503 27.740 -0.031 0.000 1.992 276 C HN 0.780 nan 8.230 nan 0.000 0.493 277 E N 1.236 121.448 120.200 0.020 0.000 2.268 277 E HA -0.201 4.149 4.350 0.000 0.000 0.195 277 E C 1.017 177.641 176.600 0.040 0.000 0.995 277 E CA 1.179 57.603 56.400 0.040 0.000 0.836 277 E CB -0.072 29.670 29.700 0.070 0.000 0.763 277 E HN 0.634 nan 8.360 nan 0.000 0.491 278 D N -0.235 120.190 120.400 0.041 0.000 2.240 278 D HA -0.060 4.580 4.640 0.000 0.000 0.206 278 D C 1.782 178.084 176.300 0.004 0.000 0.963 278 D CA 0.457 54.486 54.000 0.048 0.000 0.863 278 D CB 0.184 41.050 40.800 0.109 0.000 0.973 278 D HN -0.067 nan 8.370 nan 0.000 0.501 279 K N 0.147 120.526 120.400 -0.036 0.000 2.057 279 K HA -0.044 4.277 4.320 0.000 0.000 0.207 279 K C -0.129 176.456 176.600 -0.025 0.000 1.049 279 K CA 0.928 57.185 56.287 -0.049 0.000 0.931 279 K CB 0.070 32.524 32.500 -0.078 0.000 0.714 279 K HN 0.189 nan 8.250 nan 0.000 0.440 280 L N -3.700 117.514 121.223 -0.015 0.000 2.472 280 L HA 0.440 4.780 4.340 0.000 0.000 0.260 280 L C 0.759 177.635 176.870 0.009 0.000 0.963 280 L CA -0.740 54.098 54.840 -0.003 0.000 0.829 280 L CB 1.386 43.441 42.059 -0.006 0.000 1.348 280 L HN -0.098 nan 8.230 nan 0.000 0.408 281 G N 0.847 109.656 108.800 0.014 0.000 2.601 281 G HA2 0.026 3.986 3.960 0.000 0.000 0.214 281 G HA3 0.026 3.986 3.960 0.000 0.000 0.214 281 G C 0.747 175.659 174.900 0.021 0.000 1.132 281 G CA 0.413 45.525 45.100 0.020 0.000 0.761 281 G HN 0.943 nan 8.290 nan 0.000 0.550 282 A N 0.969 123.800 122.820 0.018 0.000 2.535 282 A HA 0.296 4.616 4.320 0.000 0.000 0.290 282 A C -0.033 177.567 177.584 0.026 0.000 1.270 282 A CA -0.102 51.948 52.037 0.021 0.000 0.937 282 A CB -0.044 18.968 19.000 0.020 0.000 1.096 282 A HN 0.146 nan 8.150 nan 0.000 0.534 283 D N 2.465 122.882 120.400 0.028 0.000 2.380 283 D HA 0.349 4.989 4.640 0.000 0.000 0.230 283 D C 0.001 176.319 176.300 0.030 0.000 1.154 283 D CA 0.349 54.369 54.000 0.033 0.000 0.859 283 D CB 0.376 41.195 40.800 0.031 0.000 1.045 283 D HN 0.705 nan 8.370 nan 0.000 0.495 284 Q N 3.081 122.903 119.800 0.036 0.000 2.666 284 Q HA 0.074 4.414 4.340 0.000 0.000 0.276 284 Q C -1.376 174.650 176.000 0.043 0.000 0.952 284 Q CA -0.786 55.037 55.803 0.033 0.000 0.850 284 Q CB 0.669 29.424 28.738 0.027 0.000 1.512 284 Q HN 0.174 nan 8.270 nan 0.000 0.395 285 Q N 2.443 122.266 119.800 0.038 0.000 2.308 285 Q HA 0.200 4.540 4.340 0.000 0.000 0.313 285 Q C -2.054 173.984 176.000 0.063 0.000 1.075 285 Q CA -0.269 55.562 55.803 0.047 0.000 0.995 285 Q CB -0.041 28.707 28.738 0.017 0.000 1.107 285 Q HN 0.391 nan 8.270 nan 0.000 0.380 286 P HA 0.404 nan 4.420 nan 0.000 0.285 286 P C -1.466 175.932 177.300 0.163 0.000 1.269 286 P CA -0.738 62.455 63.100 0.155 0.000 0.844 286 P CB 1.202 33.022 31.700 0.201 0.000 1.094 287 A N 2.365 125.296 122.820 0.184 0.000 2.304 287 A HA 0.831 5.151 4.320 0.000 0.000 0.323 287 A C -0.748 177.082 177.584 0.409 0.000 1.195 287 A CA -0.373 51.764 52.037 0.167 0.000 0.826 287 A CB -0.163 19.010 19.000 0.288 0.000 1.184 287 A HN 0.578 nan 8.150 nan 0.000 0.496 288 F N -0.320 119.788 119.950 0.263 0.000 2.773 288 F HA 0.691 5.218 4.527 0.000 0.000 0.314 288 F C -1.482 174.410 175.800 0.155 0.000 1.160 288 F CA -1.344 56.840 58.000 0.306 0.000 0.920 288 F CB 1.233 40.315 39.000 0.136 0.000 1.323 288 F HN 0.277 nan 8.300 nan 0.000 0.457 289 V N 2.997 123.271 119.914 0.600 0.000 2.722 289 V HA 0.388 4.508 4.120 0.000 0.000 0.260 289 V C -0.792 175.485 176.094 0.304 0.000 0.941 289 V CA -0.355 62.187 62.300 0.404 0.000 0.888 289 V CB 1.056 33.084 31.823 0.342 0.000 1.059 289 V HN 0.761 nan 8.190 nan 0.000 0.486 290 L N 3.337 124.680 121.223 0.199 0.000 2.334 290 L HA 0.691 5.031 4.340 0.000 0.000 0.270 290 L C -1.151 175.572 176.870 -0.246 0.000 1.018 290 L CA -0.896 53.919 54.840 -0.040 0.000 0.811 290 L CB 1.933 43.946 42.059 -0.077 0.000 1.271 290 L HN 0.424 nan 8.230 nan 0.000 0.443 291 Y N 1.972 122.321 120.300 0.082 0.000 2.363 291 Y HA 0.443 4.993 4.550 0.000 0.000 0.325 291 Y C -0.490 175.446 175.900 0.059 0.000 0.984 291 Y CA -0.623 57.529 58.100 0.087 0.000 1.248 291 Y CB 1.702 40.153 38.460 -0.016 0.000 1.116 291 Y HN 0.265 nan 8.280 nan 0.000 0.470 292 L N 4.180 125.527 121.223 0.207 0.000 2.325 292 L HA 0.598 4.938 4.340 0.000 0.000 0.279 292 L C -0.591 176.388 176.870 0.181 0.000 1.054 292 L CA -0.476 54.471 54.840 0.177 0.000 0.804 292 L CB 1.054 43.194 42.059 0.136 0.000 1.200 292 L HN 0.536 nan 8.230 nan 0.000 0.436 293 E N 5.763 126.069 120.200 0.177 0.000 2.256 293 E HA 0.598 4.948 4.350 0.000 0.000 0.268 293 E C -1.373 175.291 176.600 0.106 0.000 0.877 293 E CA -0.483 55.992 56.400 0.126 0.000 0.757 293 E CB 2.493 32.251 29.700 0.097 0.000 1.183 293 E HN 0.583 nan 8.360 nan 0.000 0.418 294 I N -1.705 118.915 120.570 0.084 0.000 3.093 294 I HA 0.400 4.570 4.170 0.000 0.000 0.308 294 I C -0.679 175.472 176.117 0.057 0.000 1.303 294 I CA -1.129 60.211 61.300 0.067 0.000 0.975 294 I CB 1.440 39.498 38.000 0.097 0.000 1.286 294 I HN 0.117 nan 8.210 nan 0.000 0.459 295 D N 3.293 123.721 120.400 0.047 0.000 2.389 295 D HA 0.358 4.998 4.640 0.000 0.000 0.247 295 D C -2.263 174.025 176.300 -0.019 0.000 1.128 295 D CA -1.036 52.965 54.000 0.001 0.000 0.884 295 D CB 0.560 41.342 40.800 -0.030 0.000 1.194 295 D HN 0.396 nan 8.370 nan 0.000 0.441 296 P HA -0.122 nan 4.420 nan 0.000 0.240 296 P C -1.057 176.179 177.300 -0.107 0.000 1.079 296 P CA 1.116 64.186 63.100 -0.051 0.000 0.839 296 P CB -0.286 31.372 31.700 -0.070 0.000 0.750 297 H N 0.839 119.923 119.070 0.023 0.000 2.734 297 H HA 0.136 4.692 4.556 0.000 0.000 0.247 297 H C -0.033 175.312 175.328 0.027 0.000 1.415 297 H CA -0.690 55.372 56.048 0.022 0.000 1.514 297 H CB 0.756 30.531 29.762 0.021 0.000 1.841 297 H HN 0.198 nan 8.280 nan 0.000 0.609 298 Q N 2.508 122.400 119.800 0.153 0.000 2.244 298 Q HA 0.228 4.568 4.340 0.000 0.000 0.278 298 Q C -0.976 175.071 176.000 0.079 0.000 1.093 298 Q CA 0.207 56.068 55.803 0.097 0.000 0.916 298 Q CB 0.349 29.130 28.738 0.071 0.000 1.159 298 Q HN 0.361 nan 8.270 nan 0.000 0.384 316 R N 1.814 122.313 120.500 -0.002 0.000 2.066 316 R HA -0.008 4.332 4.340 0.000 0.000 0.232 316 R C 2.247 178.588 176.300 0.068 0.000 1.131 316 R CA 1.868 57.972 56.100 0.006 0.000 0.955 316 R CB -0.562 29.721 30.300 -0.029 0.000 0.851 316 R HN 0.362 nan 8.270 nan 0.000 0.432 317 L N 1.384 122.643 121.223 0.061 0.000 2.021 317 L HA -0.183 4.157 4.340 0.000 0.000 0.215 317 L C 2.143 179.115 176.870 0.170 0.000 1.074 317 L CA 1.814 56.717 54.840 0.105 0.000 0.760 317 L CB -0.697 41.404 42.059 0.070 0.000 0.889 317 L HN 0.108 nan 8.230 nan 0.000 0.433 318 V N 0.547 120.546 119.914 0.142 0.000 2.277 318 V HA -0.439 3.681 4.120 0.000 0.000 0.253 318 V C 2.704 178.929 176.094 0.218 0.000 1.067 318 V CA 2.302 64.719 62.300 0.196 0.000 1.047 318 V CB -1.436 30.465 31.823 0.130 0.000 0.649 318 V HN 0.783 nan 8.190 nan 0.000 0.447 319 H N 0.713 119.822 119.070 0.065 0.000 2.290 319 H HA -0.201 4.355 4.556 0.000 0.000 0.298 319 H C 2.103 177.454 175.328 0.039 0.000 1.087 319 H CA 2.351 58.408 56.048 0.016 0.000 1.291 319 H CB -0.356 29.389 29.762 -0.028 0.000 1.369 319 H HN 0.528 nan 8.280 nan 0.000 0.492 320 D N -0.118 120.453 120.400 0.284 0.000 2.144 320 D HA -0.148 4.493 4.640 0.000 0.000 0.199 320 D C 2.103 178.529 176.300 0.210 0.000 0.984 320 D CA 0.838 54.979 54.000 0.235 0.000 0.834 320 D CB -0.520 40.415 40.800 0.225 0.000 0.955 320 D HN 0.328 nan 8.370 nan 0.000 0.465 321 F N 2.139 122.124 119.950 0.058 0.000 2.102 321 F HA -0.154 4.373 4.527 0.000 0.000 0.298 321 F C 2.135 177.884 175.800 -0.086 0.000 1.105 321 F CA 1.004 59.015 58.000 0.018 0.000 1.239 321 F CB -0.549 38.458 39.000 0.012 0.000 0.991 321 F HN -0.177 nan 8.300 nan 0.000 0.474 322 I N -0.963 119.408 120.570 -0.332 0.000 2.163 322 I HA -0.311 3.859 4.170 0.000 0.000 0.240 322 I C 2.371 178.187 176.117 -0.501 0.000 1.081 322 I CA 1.753 62.725 61.300 -0.548 0.000 1.353 322 I CB -0.860 36.920 38.000 -0.366 0.000 1.054 322 I HN 0.227 nan 8.210 nan 0.000 0.407 323 Y N 1.635 121.638 120.300 -0.495 0.000 2.102 323 Y HA -0.398 4.152 4.550 0.000 0.000 0.280 323 Y C 2.656 178.330 175.900 -0.377 0.000 1.178 323 Y CA 1.963 59.796 58.100 -0.444 0.000 1.146 323 Y CB -0.240 37.964 38.460 -0.427 0.000 0.968 323 Y HN 0.152 nan 8.280 nan 0.000 0.504 324 Q N 0.187 119.865 119.800 -0.203 0.000 2.020 324 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 324 Q C 2.593 178.150 176.000 -0.737 0.000 0.982 324 Q CA 1.738 57.404 55.803 -0.228 0.000 0.838 324 Q CB -1.317 27.503 28.738 0.137 0.000 0.899 324 Q HN 0.611 nan 8.270 nan 0.000 0.423 325 G N -0.185 107.882 108.800 -1.222 0.000 2.514 325 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 325 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 325 G C 1.515 175.588 174.900 -1.379 0.000 1.198 325 G CA 1.609 45.379 45.100 -2.217 0.000 0.780 325 G HN 0.302 nan 8.290 nan 0.000 0.565 326 V N 1.114 120.494 119.914 -0.890 0.000 2.220 326 V HA -0.175 3.945 4.120 0.000 0.000 0.246 326 V C 2.684 178.435 176.094 -0.572 0.000 1.049 326 V CA 1.722 63.647 62.300 -0.625 0.000 1.003 326 V CB -0.900 30.617 31.823 -0.511 0.000 0.634 326 V HN 0.334 nan 8.190 nan 0.000 0.444 327 L N 1.350 122.189 121.223 -0.641 0.000 2.064 327 L HA -0.245 4.095 4.340 0.000 0.000 0.216 327 L C 2.722 179.359 176.870 -0.389 0.000 1.077 327 L CA 2.702 57.216 54.840 -0.543 0.000 0.766 327 L CB -1.192 40.433 42.059 -0.723 0.000 0.890 327 L HN 0.603 nan 8.230 nan 0.000 0.435 328 S N -1.484 113.945 115.700 -0.450 0.000 2.356 328 S HA -0.171 4.299 4.470 0.000 0.000 0.223 328 S C 1.973 176.433 174.600 -0.233 0.000 1.032 328 S CA 1.702 59.727 58.200 -0.292 0.000 1.005 328 S CB -1.156 61.831 63.200 -0.355 0.000 0.867 328 S HN 0.282 nan 8.310 nan 0.000 0.449 329 V N 2.583 122.298 119.914 -0.332 0.000 2.469 329 V HA -0.140 3.980 4.120 0.000 0.000 0.251 329 V C 2.568 178.571 176.094 -0.151 0.000 1.064 329 V CA 1.851 64.029 62.300 -0.203 0.000 1.066 329 V CB -1.062 30.623 31.823 -0.230 0.000 0.667 329 V HN 0.509 nan 8.190 nan 0.000 0.461 330 L N -0.713 120.400 121.223 -0.183 0.000 2.141 330 L HA -0.072 4.268 4.340 0.000 0.000 0.209 330 L C 1.453 178.257 176.870 -0.109 0.000 1.094 330 L CA 1.124 55.877 54.840 -0.144 0.000 0.763 330 L CB -0.446 41.515 42.059 -0.164 0.000 0.908 330 L HN 0.485 nan 8.230 nan 0.000 0.437 331 Q N 0.000 119.737 119.800 -0.105 0.000 2.315 331 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 331 Q CA 0.000 55.764 55.803 -0.066 0.000 1.022 331 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 331 Q HN 0.000 nan 8.270 nan 0.000 0.481