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 3o06_1_C DATA FIRST_RESID 16 DATA SEQUENCE LKGGVIMDVV TPEQAKIAEK SGACAVMALE SIPADMRKSG KVCRMSDPKM DATA SEQUENCE IKDIMNSVSI PVMAKVRIGH FVEAQIIEAL EVDYIDESEV LTPADWTHHI DATA SEQUENCE EKDKFKVPFV CGAKDLGEAL RRINEGAAMI RTKGEAGTGD VSEAVKHIRR DATA SEQUENCE ITEEIKACQQ LKSEDDIAKV AEEMRVPVSL LKDVLEKGKL PVVNFAAGGV DATA SEQUENCE ATPADAALLM QLGCDGVFVG SGIFKSSNPV RLATAVVEAT THFDNPSKLL DATA SEQUENCE EVSSDLGE 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 177.018 176.870 0.246 0.000 1.165 16 L CA 0.000 54.881 54.840 0.068 0.000 0.813 16 L CB 0.000 41.964 42.059 -0.158 0.000 0.961 17 K N 1.452 121.984 120.400 0.219 0.000 2.548 17 K HA 0.145 4.466 4.320 0.002 0.000 0.277 17 K C 1.330 177.967 176.600 0.062 0.000 1.001 17 K CA 1.357 57.748 56.287 0.174 0.000 1.102 17 K CB -0.008 32.559 32.500 0.112 0.000 0.848 17 K HN 0.352 nan 8.250 nan 0.000 0.487 18 G N 1.472 110.234 108.800 -0.063 0.000 2.148 18 G HA2 -0.236 3.725 3.960 0.002 0.000 0.254 18 G HA3 -0.236 3.725 3.960 0.002 0.000 0.254 18 G C 0.344 175.183 174.900 -0.100 0.000 0.981 18 G CA -0.035 45.013 45.100 -0.087 0.000 0.670 18 G HN 0.911 nan 8.290 nan 0.000 0.528 19 G N -1.753 106.977 108.800 -0.116 0.000 2.667 19 G HA2 0.758 4.720 3.960 0.002 0.000 0.310 19 G HA3 0.758 4.720 3.960 0.002 0.000 0.310 19 G C -0.743 174.080 174.900 -0.129 0.000 1.259 19 G CA -0.203 44.858 45.100 -0.066 0.000 1.019 19 G HN 0.906 nan 8.290 nan 0.000 0.496 20 V N 0.357 120.228 119.914 -0.071 0.000 2.495 20 V HA 0.476 4.597 4.120 0.002 0.000 0.298 20 V C -0.414 175.625 176.094 -0.091 0.000 1.031 20 V CA -0.457 61.791 62.300 -0.087 0.000 0.871 20 V CB 1.434 33.222 31.823 -0.059 0.000 0.988 20 V HN 0.532 nan 8.190 nan 0.000 0.432 21 I N 5.228 125.689 120.570 -0.181 0.000 2.404 21 I HA 0.526 4.698 4.170 0.002 0.000 0.293 21 I C -0.226 175.859 176.117 -0.053 0.000 0.992 21 I CA -0.248 60.925 61.300 -0.212 0.000 1.149 21 I CB 1.760 39.420 38.000 -0.567 0.000 1.315 21 I HN 0.417 nan 8.210 nan 0.000 0.446 22 M N 4.451 124.070 119.600 0.032 0.000 2.311 22 M HA 0.356 4.838 4.480 0.002 0.000 0.325 22 M C -1.183 175.208 176.300 0.152 0.000 1.061 22 M CA -0.899 54.471 55.300 0.118 0.000 0.957 22 M CB 1.742 34.428 32.600 0.143 0.000 1.646 22 M HN 0.372 nan 8.290 nan 0.000 0.434 23 D N 2.710 123.218 120.400 0.180 0.000 2.424 23 D HA 0.348 4.989 4.640 0.002 0.000 0.244 23 D C -0.630 175.747 176.300 0.128 0.000 1.134 23 D CA 0.277 54.365 54.000 0.145 0.000 0.881 23 D CB 0.937 41.820 40.800 0.139 0.000 1.191 23 D HN 0.401 nan 8.370 nan 0.000 0.445 24 V N 0.029 119.958 119.914 0.025 0.000 2.888 24 V HA 0.529 4.650 4.120 0.002 0.000 0.309 24 V C 0.321 176.347 176.094 -0.113 0.000 1.114 24 V CA -0.869 61.368 62.300 -0.104 0.000 0.940 24 V CB 1.731 33.493 31.823 -0.101 0.000 1.021 24 V HN 0.305 nan 8.190 nan 0.000 0.426 25 V N 0.321 120.124 119.914 -0.185 0.000 3.477 25 V HA 0.519 4.641 4.120 0.002 0.000 0.297 25 V C 0.568 176.588 176.094 -0.124 0.000 1.433 25 V CA 1.049 63.275 62.300 -0.123 0.000 1.052 25 V CB -0.246 31.519 31.823 -0.097 0.000 0.895 25 V HN 1.413 nan 8.190 nan 0.000 0.438 26 T N -4.373 110.082 114.554 -0.166 0.000 2.883 26 T HA 0.613 4.964 4.350 0.002 0.000 0.301 26 T C -2.348 172.286 174.700 -0.110 0.000 1.158 26 T CA -1.269 60.758 62.100 -0.122 0.000 1.007 26 T CB 1.739 70.532 68.868 -0.124 0.000 1.186 26 T HN -0.081 nan 8.240 nan 0.000 0.499 27 P HA -0.152 nan 4.420 nan 0.000 0.216 27 P C 1.479 178.748 177.300 -0.052 0.000 1.157 27 P CA 1.234 64.304 63.100 -0.050 0.000 0.880 27 P CB 0.138 31.817 31.700 -0.034 0.000 0.791 28 E N -0.481 119.683 120.200 -0.060 0.000 2.106 28 E HA -0.173 4.178 4.350 0.002 0.000 0.192 28 E C 2.117 178.678 176.600 -0.065 0.000 0.984 28 E CA 1.035 57.409 56.400 -0.044 0.000 0.806 28 E CB -0.576 29.104 29.700 -0.033 0.000 0.750 28 E HN 0.468 nan 8.360 nan 0.000 0.458 29 Q N 0.391 120.076 119.800 -0.190 0.000 2.061 29 Q HA -0.135 4.206 4.340 0.002 0.000 0.204 29 Q C 2.226 178.156 176.000 -0.116 0.000 0.984 29 Q CA 1.540 57.109 55.803 -0.389 0.000 0.846 29 Q CB -0.241 27.954 28.738 -0.905 0.000 0.902 29 Q HN 0.228 nan 8.270 nan 0.000 0.421 30 A N 1.666 124.433 122.820 -0.087 0.000 1.883 30 A HA -0.238 4.083 4.320 0.002 0.000 0.217 30 A C 1.972 179.579 177.584 0.039 0.000 1.186 30 A CA 1.597 53.632 52.037 -0.004 0.000 0.624 30 A CB -0.393 18.595 19.000 -0.020 0.000 0.822 30 A HN 0.192 nan 8.150 nan 0.000 0.444 31 K N -0.586 119.830 120.400 0.026 0.000 2.063 31 K HA -0.127 4.194 4.320 0.002 0.000 0.208 31 K C 1.883 178.524 176.600 0.069 0.000 1.048 31 K CA 1.630 57.940 56.287 0.039 0.000 0.928 31 K CB -0.449 32.066 32.500 0.025 0.000 0.713 31 K HN 0.569 nan 8.250 nan 0.000 0.442 32 I N 1.034 121.670 120.570 0.111 0.000 2.226 32 I HA -0.286 3.885 4.170 0.002 0.000 0.245 32 I C 2.559 178.768 176.117 0.155 0.000 1.100 32 I CA 1.093 62.486 61.300 0.156 0.000 1.374 32 I CB -0.406 37.761 38.000 0.278 0.000 1.057 32 I HN 0.146 nan 8.210 nan 0.000 0.413 33 A N 0.231 123.177 122.820 0.210 0.000 1.908 33 A HA -0.293 4.028 4.320 0.002 0.000 0.218 33 A C 2.317 179.948 177.584 0.079 0.000 1.181 33 A CA 2.120 54.250 52.037 0.156 0.000 0.627 33 A CB -0.685 18.422 19.000 0.179 0.000 0.818 33 A HN 0.522 nan 8.150 nan 0.000 0.445 34 E N -0.072 120.168 120.200 0.067 0.000 2.051 34 E HA -0.212 4.139 4.350 0.002 0.000 0.192 34 E C 1.948 178.570 176.600 0.036 0.000 0.991 34 E CA 1.400 57.826 56.400 0.042 0.000 0.799 34 E CB -0.122 29.599 29.700 0.035 0.000 0.748 34 E HN 0.625 nan 8.360 nan 0.000 0.449 35 K N 0.085 120.509 120.400 0.040 0.000 2.097 35 K HA -0.066 4.255 4.320 0.002 0.000 0.206 35 K C 2.210 178.826 176.600 0.026 0.000 1.049 35 K CA 1.317 57.623 56.287 0.031 0.000 0.933 35 K CB -0.038 32.482 32.500 0.033 0.000 0.717 35 K HN -0.012 nan 8.250 nan 0.000 0.442 36 S N -0.451 115.266 115.700 0.027 0.000 2.507 36 S HA -0.019 4.452 4.470 0.002 0.000 0.235 36 S C 1.247 175.854 174.600 0.013 0.000 0.988 36 S CA 0.970 59.178 58.200 0.013 0.000 0.944 36 S CB 0.163 63.364 63.200 0.003 0.000 0.762 36 S HN 0.645 nan 8.310 nan 0.000 0.526 37 G N 0.777 109.587 108.800 0.018 0.000 2.148 37 G HA2 -0.109 3.852 3.960 0.002 0.000 0.203 37 G HA3 -0.109 3.852 3.960 0.002 0.000 0.203 37 G C 0.150 175.056 174.900 0.010 0.000 0.993 37 G CA -0.184 44.925 45.100 0.015 0.000 0.661 37 G HN 0.816 nan 8.290 nan 0.000 0.518 38 A N -0.839 121.988 122.820 0.012 0.000 2.555 38 A HA 0.428 4.750 4.320 0.002 0.000 0.233 38 A C 1.712 179.295 177.584 -0.002 0.000 1.060 38 A CA 0.935 52.974 52.037 0.004 0.000 0.759 38 A CB 0.209 19.220 19.000 0.018 0.000 0.995 38 A HN 1.075 nan 8.150 nan 0.000 0.506 39 C N 1.091 120.381 119.300 -0.017 0.000 2.533 39 C HA 0.515 4.977 4.460 0.002 0.000 0.272 39 C C 1.412 176.381 174.990 -0.036 0.000 1.371 39 C CA 1.001 60.009 59.018 -0.017 0.000 1.758 39 C CB -1.464 26.271 27.740 -0.008 0.000 1.972 39 C HN 1.050 nan 8.230 nan 0.000 0.522 40 A N -0.544 122.241 122.820 -0.058 0.000 2.599 40 A HA 0.700 5.022 4.320 0.002 0.000 0.290 40 A C -1.078 176.484 177.584 -0.036 0.000 1.101 40 A CA -0.058 51.941 52.037 -0.064 0.000 0.674 40 A CB 0.742 19.649 19.000 -0.156 0.000 1.277 40 A HN 0.607 nan 8.150 nan 0.000 0.419 41 V N -2.105 117.804 119.914 -0.009 0.000 3.001 41 V HA 0.924 5.045 4.120 0.002 0.000 0.314 41 V C -0.524 175.588 176.094 0.030 0.000 1.099 41 V CA -0.794 61.519 62.300 0.021 0.000 0.989 41 V CB 1.807 33.649 31.823 0.032 0.000 1.040 41 V HN 1.355 nan 8.190 nan 0.000 0.434 42 M N 3.626 123.261 119.600 0.059 0.000 2.125 42 M HA 0.848 5.329 4.480 0.002 0.000 0.321 42 M C -0.232 176.090 176.300 0.036 0.000 0.983 42 M CA -0.378 54.962 55.300 0.067 0.000 0.934 42 M CB 0.850 33.529 32.600 0.132 0.000 1.542 42 M HN 1.252 nan 8.290 nan 0.000 0.424 43 A N 5.948 128.776 122.820 0.014 0.000 2.309 43 A HA 0.688 5.009 4.320 0.002 0.000 0.290 43 A C -1.300 176.277 177.584 -0.012 0.000 1.206 43 A CA -0.532 51.501 52.037 -0.007 0.000 0.850 43 A CB -0.309 18.683 19.000 -0.014 0.000 1.118 43 A HN 1.063 nan 8.150 nan 0.000 0.523 44 L N 0.480 121.692 121.223 -0.018 0.000 2.482 44 L HA 0.568 4.910 4.340 0.002 0.000 0.263 44 L C 0.536 177.389 176.870 -0.028 0.000 0.957 44 L CA -0.556 54.271 54.840 -0.021 0.000 0.836 44 L CB 1.384 43.436 42.059 -0.012 0.000 1.324 44 L HN 0.774 nan 8.230 nan 0.000 0.406 45 E N 1.370 121.552 120.200 -0.030 0.000 2.274 45 E HA 0.070 4.422 4.350 0.002 0.000 0.194 45 E C -0.235 176.348 176.600 -0.027 0.000 0.996 45 E CA 0.880 57.261 56.400 -0.031 0.000 0.840 45 E CB 0.129 29.811 29.700 -0.031 0.000 0.772 45 E HN 0.794 nan 8.360 nan 0.000 0.491 46 S N -0.121 115.567 115.700 -0.021 0.000 2.586 46 S HA 0.307 4.778 4.470 0.002 0.000 0.296 46 S C -0.553 174.043 174.600 -0.007 0.000 1.120 46 S CA -0.906 57.286 58.200 -0.014 0.000 0.927 46 S CB 0.261 63.453 63.200 -0.013 0.000 1.114 46 S HN 0.198 nan 8.310 nan 0.000 0.453 47 I N 3.073 123.644 120.570 0.002 0.000 2.826 47 I HA 0.137 4.309 4.170 0.002 0.000 0.295 47 I C -1.692 174.429 176.117 0.006 0.000 1.213 47 I CA -1.578 59.728 61.300 0.010 0.000 1.436 47 I CB 1.009 39.023 38.000 0.024 0.000 1.348 47 I HN 0.532 nan 8.210 nan 0.000 0.570 48 P HA 0.044 nan 4.420 nan 0.000 0.271 48 P C -0.058 177.247 177.300 0.009 0.000 1.535 48 P CA 0.276 63.376 63.100 0.001 0.000 0.820 48 P CB 0.206 31.902 31.700 -0.006 0.000 1.606 49 A N -1.066 121.761 122.820 0.013 0.000 2.508 49 A HA 0.160 4.481 4.320 0.002 0.000 0.250 49 A C 1.188 178.781 177.584 0.016 0.000 1.208 49 A CA 0.078 52.125 52.037 0.016 0.000 0.960 49 A CB 0.257 19.269 19.000 0.020 0.000 1.099 49 A HN -0.011 nan 8.150 nan 0.000 0.542 50 D N -0.234 120.174 120.400 0.013 0.000 2.725 50 D HA 0.078 4.719 4.640 0.002 0.000 0.269 50 D C 1.917 178.223 176.300 0.011 0.000 1.018 50 D CA 1.116 55.123 54.000 0.012 0.000 0.956 50 D CB -0.246 40.560 40.800 0.010 0.000 1.141 50 D HN 0.437 nan 8.370 nan 0.000 0.478 51 M N 0.095 119.700 119.600 0.009 0.000 2.287 51 M HA 0.139 4.620 4.480 0.002 0.000 0.266 51 M C 2.066 178.373 176.300 0.012 0.000 1.079 51 M CA 0.597 55.902 55.300 0.008 0.000 1.146 51 M CB 0.011 32.614 32.600 0.005 0.000 1.374 51 M HN -0.198 nan 8.290 nan 0.000 0.435 52 R N 1.184 121.692 120.500 0.013 0.000 2.154 52 R HA -0.146 4.195 4.340 0.002 0.000 0.248 52 R C 1.953 178.265 176.300 0.020 0.000 1.155 52 R CA 1.293 57.404 56.100 0.019 0.000 0.979 52 R CB -0.274 30.038 30.300 0.020 0.000 0.869 52 R HN 0.304 nan 8.270 nan 0.000 0.452 53 K N -0.146 120.264 120.400 0.017 0.000 2.097 53 K HA -0.022 4.299 4.320 0.002 0.000 0.205 53 K C 1.957 178.565 176.600 0.014 0.000 1.050 53 K CA 1.385 57.681 56.287 0.016 0.000 0.938 53 K CB -0.287 32.221 32.500 0.014 0.000 0.718 53 K HN 0.105 nan 8.250 nan 0.000 0.442 54 S N -0.385 115.323 115.700 0.013 0.000 2.489 54 S HA 0.120 4.592 4.470 0.002 0.000 0.228 54 S C 0.999 175.607 174.600 0.013 0.000 0.995 54 S CA 0.577 58.784 58.200 0.012 0.000 0.934 54 S CB 0.014 63.220 63.200 0.009 0.000 0.771 54 S HN 0.481 nan 8.310 nan 0.000 0.522 55 G N 1.742 110.552 108.800 0.017 0.000 2.520 55 G HA2 -0.165 3.797 3.960 0.002 0.000 0.264 55 G HA3 -0.165 3.797 3.960 0.002 0.000 0.264 55 G C -0.432 174.480 174.900 0.020 0.000 1.140 55 G CA -0.426 44.687 45.100 0.020 0.000 1.012 55 G HN 0.257 nan 8.290 nan 0.000 0.511 56 K N -0.314 120.097 120.400 0.019 0.000 2.328 56 K HA 0.619 4.941 4.320 0.002 0.000 0.246 56 K C 0.375 176.985 176.600 0.017 0.000 0.955 56 K CA -0.849 55.447 56.287 0.015 0.000 0.817 56 K CB 2.533 35.038 32.500 0.009 0.000 1.208 56 K HN 0.116 nan 8.250 nan 0.000 0.432 57 V N 2.782 122.705 119.914 0.015 0.000 2.470 57 V HA 0.055 4.177 4.120 0.002 0.000 0.276 57 V C -0.008 176.085 176.094 -0.002 0.000 1.040 57 V CA -0.449 61.859 62.300 0.013 0.000 1.008 57 V CB 0.283 32.115 31.823 0.016 0.000 0.990 57 V HN 0.699 nan 8.190 nan 0.000 0.477 58 C N 7.377 126.671 119.300 -0.009 0.000 2.295 58 C HA 0.662 5.123 4.460 0.002 0.000 0.331 58 C C 0.659 175.626 174.990 -0.039 0.000 1.280 58 C CA -0.937 58.068 59.018 -0.022 0.000 1.746 58 C CB -0.238 27.489 27.740 -0.021 0.000 2.328 58 C HN 0.888 nan 8.230 nan 0.000 0.521 59 R N 2.009 122.480 120.500 -0.048 0.000 2.939 59 R HA 0.570 4.912 4.340 0.002 0.000 0.254 59 R C -0.173 176.076 176.300 -0.085 0.000 1.123 59 R CA -1.063 54.992 56.100 -0.075 0.000 1.020 59 R CB 0.979 31.233 30.300 -0.077 0.000 1.206 59 R HN 0.767 nan 8.270 nan 0.000 0.491 60 M N 1.365 120.892 119.600 -0.120 0.000 2.219 60 M HA -0.032 4.449 4.480 0.002 0.000 0.340 60 M C -0.503 175.747 176.300 -0.082 0.000 1.135 60 M CA 1.052 56.285 55.300 -0.111 0.000 0.976 60 M CB 0.533 33.041 32.600 -0.154 0.000 1.713 60 M HN 0.532 nan 8.290 nan 0.000 0.457 61 S N 2.673 118.334 115.700 -0.065 0.000 2.614 61 S HA 0.066 4.537 4.470 0.002 0.000 0.265 61 S C -0.339 174.231 174.600 -0.050 0.000 1.303 61 S CA -0.699 57.470 58.200 -0.051 0.000 1.000 61 S CB 0.669 63.844 63.200 -0.042 0.000 0.935 61 S HN 0.782 nan 8.310 nan 0.000 0.551 62 D N 1.475 121.850 120.400 -0.041 0.000 2.520 62 D HA 0.023 4.664 4.640 0.002 0.000 0.243 62 D C -1.643 174.637 176.300 -0.033 0.000 1.160 62 D CA -1.278 52.701 54.000 -0.036 0.000 0.877 62 D CB 0.872 41.654 40.800 -0.029 0.000 1.150 62 D HN 0.076 nan 8.370 nan 0.000 0.494 63 P HA -0.167 nan 4.420 nan 0.000 0.218 63 P C 1.286 178.573 177.300 -0.022 0.000 1.146 63 P CA 1.110 64.194 63.100 -0.027 0.000 0.813 63 P CB 0.210 31.897 31.700 -0.023 0.000 0.778 64 K N 0.251 120.638 120.400 -0.021 0.000 2.025 64 K HA -0.160 4.162 4.320 0.002 0.000 0.207 64 K C 1.916 178.504 176.600 -0.020 0.000 1.049 64 K CA 2.011 58.287 56.287 -0.018 0.000 0.933 64 K CB -0.415 32.075 32.500 -0.017 0.000 0.714 64 K HN 0.073 nan 8.250 nan 0.000 0.438 65 M N -0.306 119.280 119.600 -0.024 0.000 2.319 65 M HA -0.007 4.474 4.480 0.002 0.000 0.265 65 M C 1.565 177.849 176.300 -0.026 0.000 1.068 65 M CA 1.508 56.792 55.300 -0.026 0.000 1.118 65 M CB -0.325 32.257 32.600 -0.030 0.000 1.395 65 M HN 0.059 nan 8.290 nan 0.000 0.435 66 I N 0.160 120.715 120.570 -0.025 0.000 2.286 66 I HA -0.161 4.010 4.170 0.002 0.000 0.245 66 I C 2.470 178.576 176.117 -0.018 0.000 1.104 66 I CA 1.183 62.469 61.300 -0.023 0.000 1.397 66 I CB -0.507 37.477 38.000 -0.026 0.000 1.072 66 I HN 0.324 nan 8.210 nan 0.000 0.417 67 K N 1.315 121.704 120.400 -0.017 0.000 2.057 67 K HA -0.179 4.142 4.320 0.002 0.000 0.206 67 K C 1.597 178.190 176.600 -0.012 0.000 1.050 67 K CA 1.672 57.951 56.287 -0.013 0.000 0.935 67 K CB -0.316 32.178 32.500 -0.012 0.000 0.715 67 K HN 0.168 nan 8.250 nan 0.000 0.439 68 D N 0.246 120.636 120.400 -0.015 0.000 2.182 68 D HA -0.161 4.481 4.640 0.002 0.000 0.201 68 D C 1.896 178.186 176.300 -0.017 0.000 0.986 68 D CA 1.147 55.137 54.000 -0.016 0.000 0.847 68 D CB -0.046 40.743 40.800 -0.019 0.000 0.942 68 D HN 0.311 nan 8.370 nan 0.000 0.467 69 I N 0.214 120.772 120.570 -0.019 0.000 2.277 69 I HA -0.193 3.979 4.170 0.002 0.000 0.243 69 I C 2.449 178.560 176.117 -0.009 0.000 1.094 69 I CA 0.611 61.900 61.300 -0.019 0.000 1.393 69 I CB -0.056 37.930 38.000 -0.023 0.000 1.078 69 I HN -0.101 nan 8.210 nan 0.000 0.417 70 M N 0.319 119.915 119.600 -0.007 0.000 2.149 70 M HA -0.229 4.252 4.480 0.002 0.000 0.261 70 M C 1.572 177.872 176.300 -0.000 0.000 1.064 70 M CA 1.613 56.913 55.300 -0.001 0.000 1.102 70 M CB -0.567 32.031 32.600 -0.002 0.000 1.369 70 M HN 0.237 nan 8.290 nan 0.000 0.408 71 N N -0.098 118.600 118.700 -0.003 0.000 2.512 71 N HA -0.057 4.685 4.740 0.002 0.000 0.183 71 N C 1.629 177.139 175.510 -0.001 0.000 1.073 71 N CA 1.410 54.459 53.050 -0.002 0.000 0.911 71 N CB -0.249 38.236 38.487 -0.004 0.000 0.964 71 N HN 0.426 nan 8.380 nan 0.000 0.447 72 S N -1.180 114.518 115.700 -0.002 0.000 2.517 72 S HA 0.186 4.657 4.470 0.002 0.000 0.214 72 S C 0.650 175.252 174.600 0.004 0.000 0.991 72 S CA -0.246 57.953 58.200 -0.002 0.000 0.906 72 S CB -0.138 63.057 63.200 -0.008 0.000 0.789 72 S HN 0.018 nan 8.310 nan 0.000 0.513 73 V N -1.287 118.631 119.914 0.007 0.000 3.188 73 V HA 0.810 4.931 4.120 0.002 0.000 0.305 73 V C 0.298 176.400 176.094 0.013 0.000 1.232 73 V CA -0.211 62.096 62.300 0.012 0.000 1.043 73 V CB 1.480 33.313 31.823 0.015 0.000 1.068 73 V HN 0.205 nan 8.190 nan 0.000 0.439 74 S N 1.020 116.730 115.700 0.016 0.000 2.540 74 S HA 0.363 4.834 4.470 0.002 0.000 0.222 74 S C 0.636 175.249 174.600 0.022 0.000 1.008 74 S CA 0.349 58.559 58.200 0.017 0.000 0.939 74 S CB -0.490 62.719 63.200 0.015 0.000 0.865 74 S HN 1.197 nan 8.310 nan 0.000 0.499 75 I N -0.173 120.411 120.570 0.023 0.000 2.823 75 I HA 0.516 4.687 4.170 0.002 0.000 0.290 75 I C -2.877 173.261 176.117 0.034 0.000 1.091 75 I CA -2.394 58.922 61.300 0.027 0.000 1.365 75 I CB -0.272 37.740 38.000 0.020 0.000 1.427 75 I HN -0.200 nan 8.210 nan 0.000 0.583 76 P HA 0.169 nan 4.420 nan 0.000 0.269 76 P C -0.919 176.419 177.300 0.063 0.000 1.209 76 P CA -0.142 63.010 63.100 0.087 0.000 0.776 76 P CB 0.843 32.637 31.700 0.157 0.000 0.876 77 V N 4.072 124.033 119.914 0.078 0.000 2.540 77 V HA 0.412 4.533 4.120 0.002 0.000 0.302 77 V C 0.185 176.323 176.094 0.073 0.000 1.035 77 V CA -0.387 61.943 62.300 0.051 0.000 0.873 77 V CB 1.469 33.309 31.823 0.028 0.000 0.992 77 V HN 0.501 nan 8.190 nan 0.000 0.428 78 M N 3.376 123.009 119.600 0.054 0.000 2.654 78 M HA 0.890 5.372 4.480 0.002 0.000 0.310 78 M C -0.190 176.122 176.300 0.020 0.000 1.211 78 M CA -0.564 54.772 55.300 0.059 0.000 0.947 78 M CB 2.214 34.854 32.600 0.067 0.000 1.647 78 M HN 0.725 nan 8.290 nan 0.000 0.481 79 A N 1.266 124.078 122.820 -0.013 0.000 2.594 79 A HA 0.766 5.087 4.320 0.002 0.000 0.291 79 A C -1.473 176.076 177.584 -0.060 0.000 1.105 79 A CA -0.899 51.117 52.037 -0.035 0.000 0.694 79 A CB 1.880 20.851 19.000 -0.049 0.000 1.291 79 A HN 0.771 nan 8.150 nan 0.000 0.410 80 K N 0.296 120.661 120.400 -0.058 0.000 2.207 80 K HA 0.662 4.984 4.320 0.002 0.000 0.255 80 K C -0.755 175.800 176.600 -0.074 0.000 0.941 80 K CA -0.639 55.610 56.287 -0.064 0.000 0.825 80 K CB 2.100 34.567 32.500 -0.055 0.000 1.119 80 K HN 0.820 nan 8.250 nan 0.000 0.430 81 V N -0.838 119.037 119.914 -0.066 0.000 3.102 81 V HA 0.568 4.690 4.120 0.002 0.000 0.312 81 V C -0.389 175.673 176.094 -0.054 0.000 1.135 81 V CA -1.373 60.886 62.300 -0.068 0.000 1.022 81 V CB 1.706 33.504 31.823 -0.041 0.000 1.056 81 V HN 0.690 nan 8.190 nan 0.000 0.436 82 R N 1.170 121.635 120.500 -0.058 0.000 2.641 82 R HA 0.495 4.836 4.340 0.002 0.000 0.269 82 R C -0.197 176.055 176.300 -0.079 0.000 1.074 82 R CA -0.434 55.623 56.100 -0.072 0.000 1.133 82 R CB 0.573 30.845 30.300 -0.047 0.000 1.029 82 R HN 0.696 nan 8.270 nan 0.000 0.488 83 I N 1.954 122.408 120.570 -0.193 0.000 2.741 83 I HA -0.128 4.043 4.170 0.002 0.000 0.288 83 I C 1.381 177.356 176.117 -0.237 0.000 1.192 83 I CA 1.453 62.576 61.300 -0.295 0.000 1.426 83 I CB 0.401 38.086 38.000 -0.525 0.000 1.367 83 I HN 1.019 nan 8.210 nan 0.000 0.563 84 G N 4.276 112.998 108.800 -0.129 0.000 2.179 84 G HA2 -0.337 3.624 3.960 0.002 0.000 0.260 84 G HA3 -0.337 3.624 3.960 0.002 0.000 0.260 84 G C 0.338 175.238 174.900 0.000 0.000 0.977 84 G CA 0.031 45.126 45.100 -0.009 0.000 0.641 84 G HN 0.799 nan 8.290 nan 0.000 0.533 85 H N 0.609 119.633 119.070 -0.077 0.000 2.820 85 H HA 0.459 5.016 4.556 0.002 0.000 0.248 85 H C 1.723 177.013 175.328 -0.064 0.000 1.714 85 H CA -0.384 55.571 56.048 -0.154 0.000 1.334 85 H CB -0.525 29.153 29.762 -0.139 0.000 1.693 85 H HN 0.373 nan 8.280 nan 0.000 0.548 86 F N 0.902 120.967 119.950 0.193 0.000 2.502 86 F HA -0.040 4.488 4.527 0.003 0.000 0.298 86 F C 1.232 177.250 175.800 0.362 0.000 1.111 86 F CA 0.129 58.297 58.000 0.281 0.000 1.445 86 F CB -0.707 38.459 39.000 0.277 0.000 1.081 86 F HN 0.225 nan 8.300 nan 0.000 0.558 87 V N 0.781 120.816 119.914 0.202 0.000 2.407 87 V HA -0.169 3.952 4.120 0.002 0.000 0.245 87 V C 2.334 178.537 176.094 0.180 0.000 1.041 87 V CA 1.738 64.183 62.300 0.242 0.000 1.040 87 V CB -0.599 31.296 31.823 0.119 0.000 0.671 87 V HN 0.310 nan 8.190 nan 0.000 0.455 88 E N 0.613 120.852 120.200 0.064 0.000 2.097 88 E HA -0.270 4.081 4.350 0.002 0.000 0.196 88 E C 2.308 178.920 176.600 0.020 0.000 1.000 88 E CA 1.544 57.868 56.400 -0.127 0.000 0.804 88 E CB -0.315 29.164 29.700 -0.367 0.000 0.740 88 E HN 0.606 nan 8.360 nan 0.000 0.454 89 A N 0.966 123.858 122.820 0.119 0.000 1.930 89 A HA -0.244 4.078 4.320 0.002 0.000 0.217 89 A C 2.020 179.780 177.584 0.293 0.000 1.175 89 A CA 1.362 53.453 52.037 0.090 0.000 0.627 89 A CB -0.404 18.578 19.000 -0.030 0.000 0.815 89 A HN 0.184 nan 8.150 nan 0.000 0.443 90 Q N -0.622 119.464 119.800 0.477 0.000 2.124 90 Q HA -0.103 4.238 4.340 0.002 0.000 0.202 90 Q C 1.923 178.046 176.000 0.206 0.000 0.977 90 Q CA 1.515 57.568 55.803 0.417 0.000 0.850 90 Q CB -0.284 28.631 28.738 0.295 0.000 0.901 90 Q HN 0.754 nan 8.270 nan 0.000 0.429 91 I N -0.164 120.485 120.570 0.131 0.000 2.286 91 I HA -0.224 3.948 4.170 0.002 0.000 0.245 91 I C 1.823 177.962 176.117 0.037 0.000 1.104 91 I CA 0.461 61.797 61.300 0.061 0.000 1.397 91 I CB -0.066 37.946 38.000 0.020 0.000 1.072 91 I HN 0.220 nan 8.210 nan 0.000 0.417 92 I N 0.801 121.383 120.570 0.021 0.000 2.179 92 I HA -0.276 3.895 4.170 0.002 0.000 0.242 92 I C 2.510 178.624 176.117 -0.004 0.000 1.088 92 I CA 1.485 62.774 61.300 -0.019 0.000 1.357 92 I CB -1.195 36.761 38.000 -0.073 0.000 1.051 92 I HN 0.338 nan 8.210 nan 0.000 0.409 93 E N 0.852 121.080 120.200 0.047 0.000 2.049 93 E HA -0.255 4.096 4.350 0.002 0.000 0.198 93 E C 2.248 178.882 176.600 0.057 0.000 1.007 93 E CA 1.709 58.158 56.400 0.082 0.000 0.809 93 E CB -0.002 29.846 29.700 0.246 0.000 0.749 93 E HN 0.431 nan 8.360 nan 0.000 0.450 94 A N 0.781 123.639 122.820 0.063 0.000 2.024 94 A HA -0.168 4.154 4.320 0.002 0.000 0.220 94 A C 2.061 179.656 177.584 0.017 0.000 1.164 94 A CA 1.071 53.130 52.037 0.036 0.000 0.643 94 A CB -0.486 18.536 19.000 0.037 0.000 0.806 94 A HN 0.366 nan 8.150 nan 0.000 0.451 95 L N -0.329 120.900 121.223 0.011 0.000 2.465 95 L HA 0.003 4.345 4.340 0.002 0.000 0.224 95 L C 0.511 177.377 176.870 -0.006 0.000 1.145 95 L CA 1.494 56.333 54.840 -0.001 0.000 0.834 95 L CB -0.727 41.327 42.059 -0.009 0.000 0.944 95 L HN 0.592 nan 8.230 nan 0.000 0.451 96 E N -0.885 119.312 120.200 -0.006 0.000 2.513 96 E HA -0.197 4.154 4.350 0.002 0.000 0.257 96 E C 0.304 176.890 176.600 -0.023 0.000 1.098 96 E CA 0.459 56.850 56.400 -0.014 0.000 0.752 96 E CB -2.392 27.302 29.700 -0.010 0.000 1.324 96 E HN 0.463 nan 8.360 nan 0.000 0.403 97 V N -2.407 117.489 119.914 -0.030 0.000 3.237 97 V HA 0.013 4.134 4.120 0.002 0.000 0.305 97 V C 1.287 177.353 176.094 -0.046 0.000 1.096 97 V CA 0.472 62.755 62.300 -0.028 0.000 1.130 97 V CB 1.073 32.876 31.823 -0.034 0.000 1.048 97 V HN 0.092 nan 8.190 nan 0.000 0.484 98 D N 0.117 120.514 120.400 -0.005 0.000 2.271 98 D HA 0.124 4.765 4.640 0.002 0.000 0.206 98 D C -0.266 175.894 176.300 -0.234 0.000 0.967 98 D CA 1.590 55.555 54.000 -0.058 0.000 0.867 98 D CB 0.274 41.142 40.800 0.113 0.000 0.960 98 D HN 0.713 nan 8.370 nan 0.000 0.509 99 Y N -0.615 119.618 120.300 -0.111 0.000 2.571 99 Y HA 0.438 4.989 4.550 0.002 0.000 0.341 99 Y C -0.461 175.295 175.900 -0.242 0.000 1.076 99 Y CA -0.908 57.098 58.100 -0.158 0.000 1.029 99 Y CB 2.082 40.482 38.460 -0.100 0.000 1.308 99 Y HN -0.341 nan 8.280 nan 0.000 0.461 100 I N 2.037 122.434 120.570 -0.289 0.000 2.433 100 I HA 0.240 4.411 4.170 0.002 0.000 0.292 100 I C -1.123 174.837 176.117 -0.263 0.000 1.001 100 I CA -0.625 60.407 61.300 -0.447 0.000 1.119 100 I CB 1.573 38.940 38.000 -1.056 0.000 1.289 100 I HN 0.533 nan 8.210 nan 0.000 0.438 101 D N 6.382 126.715 120.400 -0.113 0.000 2.412 101 D HA 0.080 4.721 4.640 0.002 0.000 0.224 101 D C -0.299 176.002 176.300 0.001 0.000 1.093 101 D CA -0.261 53.721 54.000 -0.030 0.000 0.850 101 D CB 0.942 41.710 40.800 -0.054 0.000 1.046 101 D HN 0.458 nan 8.370 nan 0.000 0.507 102 E N 2.984 123.248 120.200 0.106 0.000 1.996 102 E HA 0.218 4.569 4.350 0.002 0.000 0.280 102 E C -1.076 175.531 176.600 0.011 0.000 1.092 102 E CA -0.301 56.158 56.400 0.099 0.000 0.862 102 E CB 0.418 30.229 29.700 0.184 0.000 1.066 102 E HN 0.206 nan 8.360 nan 0.000 0.396 103 S N 3.414 119.088 115.700 -0.042 0.000 2.473 103 S HA 0.085 4.557 4.470 0.002 0.000 0.307 103 S C 0.786 175.330 174.600 -0.093 0.000 1.094 103 S CA -0.770 57.389 58.200 -0.069 0.000 1.070 103 S CB 1.206 64.360 63.200 -0.077 0.000 1.019 103 S HN 0.674 nan 8.310 nan 0.000 0.480 104 E N 4.269 124.419 120.200 -0.083 0.000 2.427 104 E HA -0.023 4.328 4.350 0.002 0.000 0.196 104 E C 1.313 177.870 176.600 -0.072 0.000 1.028 104 E CA 0.593 56.936 56.400 -0.094 0.000 0.864 104 E CB -0.295 29.374 29.700 -0.051 0.000 0.813 104 E HN 0.453 nan 8.360 nan 0.000 0.514 105 V N 1.440 121.318 119.914 -0.061 0.000 2.759 105 V HA -0.072 4.049 4.120 0.002 0.000 0.256 105 V C 1.715 177.781 176.094 -0.047 0.000 1.080 105 V CA 0.877 63.152 62.300 -0.042 0.000 1.101 105 V CB -0.383 31.414 31.823 -0.043 0.000 0.698 105 V HN 0.206 nan 8.190 nan 0.000 0.477 106 L N -0.481 120.700 121.223 -0.070 0.000 2.454 106 L HA 0.280 4.621 4.340 0.002 0.000 0.256 106 L C 0.606 177.421 176.870 -0.093 0.000 1.136 106 L CA -0.280 54.517 54.840 -0.071 0.000 0.804 106 L CB 0.652 42.664 42.059 -0.078 0.000 1.181 106 L HN 0.031 nan 8.230 nan 0.000 0.469 107 T N 1.745 116.252 114.554 -0.078 0.000 2.752 107 T HA 0.189 4.540 4.350 0.002 0.000 0.295 107 T C -2.341 172.244 174.700 -0.191 0.000 0.923 107 T CA -0.957 61.089 62.100 -0.089 0.000 1.112 107 T CB 0.485 69.341 68.868 -0.021 0.000 0.884 107 T HN 0.267 nan 8.240 nan 0.000 0.525 108 P HA 0.151 nan 4.420 nan 0.000 0.264 108 P C 0.216 177.250 177.300 -0.443 0.000 1.193 108 P CA -0.096 62.634 63.100 -0.617 0.000 0.763 108 P CB 0.486 31.361 31.700 -1.375 0.000 0.810 109 A N 2.675 125.322 122.820 -0.288 0.000 2.081 109 A HA 0.030 4.352 4.320 0.002 0.000 0.214 109 A C 0.670 178.150 177.584 -0.173 0.000 1.158 109 A CA 1.056 52.992 52.037 -0.169 0.000 0.724 109 A CB -0.143 18.785 19.000 -0.118 0.000 0.826 109 A HN 0.500 nan 8.150 nan 0.000 0.463 110 D N -2.283 117.978 120.400 -0.232 0.000 2.470 110 D HA 0.213 4.854 4.640 0.002 0.000 0.233 110 D C -0.655 175.590 176.300 -0.091 0.000 1.372 110 D CA -0.578 53.388 54.000 -0.057 0.000 0.994 110 D CB 0.188 41.000 40.800 0.020 0.000 1.377 110 D HN 0.246 nan 8.370 nan 0.000 0.586 111 W N 2.184 123.488 121.300 0.007 0.000 3.077 111 W HA 0.043 4.704 4.660 0.001 0.000 0.245 111 W C 1.670 178.188 176.519 -0.002 0.000 1.316 111 W CA 0.322 57.663 57.345 -0.007 0.000 1.537 111 W CB 0.637 30.096 29.460 -0.002 0.000 1.131 111 W HN 0.353 nan 8.180 nan 0.000 0.695 112 T N -2.911 111.752 114.554 0.182 0.000 2.978 112 T HA 0.110 4.461 4.350 0.002 0.000 0.248 112 T C 0.052 174.586 174.700 -0.277 0.000 1.018 112 T CA 0.296 62.374 62.100 -0.036 0.000 1.026 112 T CB 0.092 68.884 68.868 -0.127 0.000 1.032 112 T HN -0.081 nan 8.240 nan 0.000 0.485 113 H N 1.318 120.461 119.070 0.122 0.000 2.744 113 H HA 0.371 4.929 4.556 0.002 0.000 0.339 113 H C -0.428 174.982 175.328 0.136 0.000 1.004 113 H CA -0.620 55.509 56.048 0.136 0.000 1.257 113 H CB 1.284 31.108 29.762 0.103 0.000 1.552 113 H HN 0.272 nan 8.280 nan 0.000 0.522 114 H N 1.788 120.909 119.070 0.085 0.000 2.548 114 H HA 0.187 4.744 4.556 0.002 0.000 0.366 114 H C 0.716 176.080 175.328 0.060 0.000 1.433 114 H CA -0.422 55.648 56.048 0.036 0.000 1.443 114 H CB 1.557 31.304 29.762 -0.025 0.000 1.594 114 H HN 0.392 nan 8.280 nan 0.000 0.608 115 I N 1.104 121.748 120.570 0.123 0.000 2.692 115 I HA -0.096 4.076 4.170 0.002 0.000 0.284 115 I C 0.657 176.751 176.117 -0.039 0.000 1.159 115 I CA 0.505 61.846 61.300 0.068 0.000 1.423 115 I CB 0.337 38.302 38.000 -0.058 0.000 1.380 115 I HN 0.412 nan 8.210 nan 0.000 0.580 116 E N 6.336 126.538 120.200 0.002 0.000 1.791 116 E HA 0.006 4.357 4.350 0.002 0.000 0.263 116 E C 0.413 177.018 176.600 0.008 0.000 1.213 116 E CA -0.023 56.363 56.400 -0.022 0.000 0.991 116 E CB 0.246 29.918 29.700 -0.047 0.000 1.068 116 E HN 0.443 nan 8.360 nan 0.000 0.417 117 K N 1.305 121.589 120.400 -0.195 0.000 2.155 117 K HA -0.112 4.209 4.320 0.002 0.000 0.203 117 K C 1.275 177.880 176.600 0.009 0.000 1.052 117 K CA 1.058 57.103 56.287 -0.403 0.000 0.948 117 K CB 0.154 32.145 32.500 -0.849 0.000 0.728 117 K HN 0.374 nan 8.250 nan 0.000 0.448 118 D N 1.129 121.533 120.400 0.006 0.000 2.392 118 D HA -0.147 4.494 4.640 0.002 0.000 0.228 118 D C 0.740 177.077 176.300 0.062 0.000 1.003 118 D CA 0.809 54.836 54.000 0.045 0.000 0.917 118 D CB -0.041 40.764 40.800 0.009 0.000 0.890 118 D HN 0.138 nan 8.370 nan 0.000 0.532 119 K N -0.688 119.764 120.400 0.087 0.000 2.387 119 K HA 0.168 4.489 4.320 0.002 0.000 0.198 119 K C -0.157 176.383 176.600 -0.101 0.000 1.022 119 K CA -0.181 56.092 56.287 -0.024 0.000 1.128 119 K CB 0.407 32.840 32.500 -0.112 0.000 0.853 119 K HN 0.108 nan 8.250 nan 0.000 0.523 120 F N 0.580 120.572 119.950 0.069 0.000 2.497 120 F HA 0.269 4.797 4.527 0.002 0.000 0.331 120 F C 1.301 177.164 175.800 0.106 0.000 1.060 120 F CA -0.855 57.230 58.000 0.142 0.000 0.989 120 F CB 1.264 40.482 39.000 0.364 0.000 1.245 120 F HN -0.335 nan 8.300 nan 0.000 0.486 121 K N 0.691 121.246 120.400 0.258 0.000 2.374 121 K HA 0.230 4.551 4.320 0.002 0.000 0.202 121 K C -0.482 176.177 176.600 0.098 0.000 1.040 121 K CA 0.199 56.567 56.287 0.134 0.000 1.085 121 K CB 0.893 33.428 32.500 0.059 0.000 0.873 121 K HN 0.315 nan 8.250 nan 0.000 0.539 122 V N 4.023 124.020 119.914 0.138 0.000 2.481 122 V HA 0.334 4.455 4.120 0.002 0.000 0.286 122 V C -2.470 173.614 176.094 -0.018 0.000 1.042 122 V CA -2.430 59.852 62.300 -0.030 0.000 0.928 122 V CB 1.623 33.390 31.823 -0.094 0.000 0.986 122 V HN 0.024 nan 8.190 nan 0.000 0.462 123 P HA 0.265 nan 4.420 nan 0.000 0.275 123 P C -1.166 176.136 177.300 0.004 0.000 1.227 123 P CA 0.122 63.210 63.100 -0.021 0.000 0.781 123 P CB 0.460 32.058 31.700 -0.170 0.000 0.906 124 F N 0.759 120.717 119.950 0.014 0.000 2.470 124 F HA 0.464 4.992 4.527 0.002 0.000 0.329 124 F C 0.646 176.482 175.800 0.060 0.000 1.072 124 F CA -0.901 57.111 58.000 0.021 0.000 0.989 124 F CB 1.995 40.975 39.000 -0.034 0.000 1.193 124 F HN 0.064 nan 8.300 nan 0.000 0.481 125 V N 2.328 122.382 119.914 0.233 0.000 2.715 125 V HA 0.716 4.838 4.120 0.002 0.000 0.310 125 V C -1.278 174.885 176.094 0.115 0.000 1.054 125 V CA -0.505 61.880 62.300 0.143 0.000 0.928 125 V CB 1.429 33.303 31.823 0.085 0.000 1.007 125 V HN 0.904 nan 8.190 nan 0.000 0.437 126 C N 3.962 123.303 119.300 0.069 0.000 2.898 126 C HA 0.833 5.294 4.460 0.002 0.000 0.304 126 C C 0.649 175.641 174.990 0.003 0.000 1.237 126 C CA -0.520 58.524 59.018 0.044 0.000 1.529 126 C CB 1.366 29.136 27.740 0.050 0.000 2.021 126 C HN 1.218 nan 8.230 nan 0.000 0.474 127 G N 0.738 109.531 108.800 -0.010 0.000 2.507 127 G HA2 0.662 4.623 3.960 0.002 0.000 0.271 127 G HA3 0.662 4.623 3.960 0.002 0.000 0.271 127 G C -0.672 174.210 174.900 -0.030 0.000 1.189 127 G CA 0.199 45.283 45.100 -0.027 0.000 0.859 127 G HN 1.431 nan 8.290 nan 0.000 0.542 128 A N 0.946 123.736 122.820 -0.050 0.000 2.566 128 A HA 0.634 4.956 4.320 0.002 0.000 0.297 128 A C 0.415 177.894 177.584 -0.176 0.000 1.059 128 A CA -0.417 51.569 52.037 -0.087 0.000 0.691 128 A CB 1.520 20.489 19.000 -0.052 0.000 1.282 128 A HN 0.818 nan 8.150 nan 0.000 0.401 129 K N 0.229 120.454 120.400 -0.292 0.000 2.354 129 K HA 0.264 4.585 4.320 0.002 0.000 0.194 129 K C -0.303 176.137 176.600 -0.267 0.000 1.045 129 K CA 1.040 56.950 56.287 -0.628 0.000 1.026 129 K CB 0.238 32.239 32.500 -0.831 0.000 0.866 129 K HN 0.724 nan 8.250 nan 0.000 0.530 130 D N -0.833 119.490 120.400 -0.128 0.000 2.759 130 D HA 0.041 4.683 4.640 0.002 0.000 0.321 130 D C 0.533 176.812 176.300 -0.034 0.000 1.267 130 D CA -0.870 53.102 54.000 -0.047 0.000 0.933 130 D CB 0.445 41.226 40.800 -0.032 0.000 1.431 130 D HN -0.127 nan 8.370 nan 0.000 0.504 131 L N 0.781 121.994 121.223 -0.016 0.000 1.994 131 L HA 0.167 4.508 4.340 0.002 0.000 0.208 131 L C 2.212 179.068 176.870 -0.023 0.000 1.071 131 L CA 2.797 57.630 54.840 -0.013 0.000 0.745 131 L CB -1.255 40.802 42.059 -0.004 0.000 0.892 131 L HN 0.733 nan 8.230 nan 0.000 0.431 132 G N -1.109 107.675 108.800 -0.026 0.000 2.553 132 G HA2 -0.387 3.575 3.960 0.002 0.000 0.218 132 G HA3 -0.387 3.575 3.960 0.002 0.000 0.218 132 G C 1.506 176.377 174.900 -0.048 0.000 1.195 132 G CA 1.011 46.092 45.100 -0.032 0.000 0.779 132 G HN 0.527 nan 8.290 nan 0.000 0.577 133 E N 0.215 120.380 120.200 -0.057 0.000 2.049 133 E HA -0.165 4.186 4.350 0.002 0.000 0.198 133 E C 2.949 179.503 176.600 -0.077 0.000 1.007 133 E CA 1.160 57.513 56.400 -0.078 0.000 0.809 133 E CB -0.297 29.354 29.700 -0.082 0.000 0.749 133 E HN 0.371 nan 8.360 nan 0.000 0.450 134 A N 0.896 123.684 122.820 -0.053 0.000 1.892 134 A HA -0.226 4.095 4.320 0.002 0.000 0.218 134 A C 2.204 179.765 177.584 -0.038 0.000 1.188 134 A CA 1.540 53.555 52.037 -0.036 0.000 0.631 134 A CB -0.819 18.172 19.000 -0.014 0.000 0.822 134 A HN 0.276 nan 8.150 nan 0.000 0.447 135 L N -1.433 119.769 121.223 -0.036 0.000 2.093 135 L HA -0.185 4.156 4.340 0.002 0.000 0.208 135 L C 2.882 179.722 176.870 -0.049 0.000 1.085 135 L CA 1.487 56.307 54.840 -0.032 0.000 0.755 135 L CB -0.622 41.422 42.059 -0.024 0.000 0.904 135 L HN 0.400 nan 8.230 nan 0.000 0.435 136 R N -0.327 120.130 120.500 -0.070 0.000 2.091 136 R HA -0.134 4.208 4.340 0.002 0.000 0.238 136 R C 2.485 178.711 176.300 -0.123 0.000 1.136 136 R CA 1.072 57.113 56.100 -0.098 0.000 0.959 136 R CB -0.238 29.986 30.300 -0.127 0.000 0.856 136 R HN 0.297 nan 8.270 nan 0.000 0.437 137 R N 0.675 121.095 120.500 -0.134 0.000 2.075 137 R HA -0.051 4.290 4.340 0.002 0.000 0.232 137 R C 2.277 178.534 176.300 -0.071 0.000 1.126 137 R CA 1.179 57.203 56.100 -0.126 0.000 0.963 137 R CB -0.682 29.558 30.300 -0.100 0.000 0.858 137 R HN 0.303 nan 8.270 nan 0.000 0.435 138 I N 1.367 121.911 120.570 -0.044 0.000 2.179 138 I HA -0.302 3.870 4.170 0.002 0.000 0.242 138 I C 2.199 178.299 176.117 -0.027 0.000 1.088 138 I CA 1.351 62.639 61.300 -0.021 0.000 1.357 138 I CB -0.384 37.611 38.000 -0.007 0.000 1.051 138 I HN 0.149 nan 8.210 nan 0.000 0.409 139 N N 1.246 119.925 118.700 -0.036 0.000 2.104 139 N HA -0.235 4.506 4.740 0.002 0.000 0.190 139 N C 1.614 177.100 175.510 -0.039 0.000 1.024 139 N CA 1.614 54.645 53.050 -0.033 0.000 0.853 139 N CB -0.075 38.391 38.487 -0.036 0.000 1.008 139 N HN 0.347 nan 8.380 nan 0.000 0.424 140 E N -1.653 118.513 120.200 -0.057 0.000 2.478 140 E HA 0.115 4.467 4.350 0.002 0.000 0.198 140 E C 0.890 177.443 176.600 -0.080 0.000 1.046 140 E CA 0.551 56.910 56.400 -0.067 0.000 0.870 140 E CB -0.015 29.634 29.700 -0.085 0.000 0.818 140 E HN 0.525 nan 8.360 nan 0.000 0.527 141 G N 0.453 109.218 108.800 -0.059 0.000 2.192 141 G HA2 -0.218 3.744 3.960 0.002 0.000 0.193 141 G HA3 -0.218 3.744 3.960 0.002 0.000 0.193 141 G C 0.380 175.270 174.900 -0.017 0.000 0.999 141 G CA -0.309 44.769 45.100 -0.038 0.000 0.659 141 G HN 0.450 nan 8.290 nan 0.000 0.503 142 A N 0.308 123.112 122.820 -0.026 0.000 2.584 142 A HA 0.604 4.926 4.320 0.002 0.000 0.239 142 A C 1.598 179.230 177.584 0.080 0.000 1.043 142 A CA 1.441 53.507 52.037 0.048 0.000 0.756 142 A CB 0.460 19.480 19.000 0.033 0.000 0.963 142 A HN 1.828 nan 8.150 nan 0.000 0.511 143 A N 2.523 125.423 122.820 0.133 0.000 2.169 143 A HA 0.468 4.789 4.320 0.002 0.000 0.210 143 A C 0.741 178.389 177.584 0.107 0.000 1.168 143 A CA 1.013 53.120 52.037 0.116 0.000 0.813 143 A CB -0.032 19.048 19.000 0.134 0.000 0.861 143 A HN 1.075 nan 8.150 nan 0.000 0.481 144 M N 0.504 120.167 119.600 0.106 0.000 2.378 144 M HA 0.529 5.010 4.480 0.002 0.000 0.289 144 M C -2.321 174.021 176.300 0.071 0.000 1.136 144 M CA -0.667 54.674 55.300 0.067 0.000 0.917 144 M CB 1.562 34.162 32.600 0.000 0.000 1.669 144 M HN -0.049 nan 8.290 nan 0.000 0.461 145 I N 3.892 124.509 120.570 0.079 0.000 2.648 145 I HA 0.618 4.790 4.170 0.002 0.000 0.304 145 I C -0.374 175.818 176.117 0.126 0.000 1.009 145 I CA -0.443 60.904 61.300 0.078 0.000 1.114 145 I CB 1.937 39.975 38.000 0.063 0.000 1.293 145 I HN 0.825 nan 8.210 nan 0.000 0.449 146 R N 1.272 121.826 120.500 0.090 0.000 2.698 146 R HA 0.607 4.948 4.340 0.002 0.000 0.275 146 R C -0.517 175.827 176.300 0.074 0.000 1.001 146 R CA -0.721 55.458 56.100 0.132 0.000 0.896 146 R CB 1.329 31.664 30.300 0.057 0.000 1.218 146 R HN 0.652 nan 8.270 nan 0.000 0.462 147 T N -0.421 114.200 114.554 0.112 0.000 2.795 147 T HA 0.125 4.476 4.350 0.002 0.000 0.314 147 T C 0.630 175.396 174.700 0.109 0.000 1.069 147 T CA -0.414 61.762 62.100 0.126 0.000 1.071 147 T CB 0.929 69.901 68.868 0.173 0.000 0.988 147 T HN 0.695 nan 8.240 nan 0.000 0.543 148 K N 1.337 121.843 120.400 0.177 0.000 2.099 148 K HA 0.205 4.526 4.320 0.002 0.000 0.203 148 K C 1.682 178.398 176.600 0.194 0.000 1.047 148 K CA 0.658 57.024 56.287 0.131 0.000 0.963 148 K CB -0.919 31.600 32.500 0.033 0.000 0.759 148 K HN 0.984 nan 8.250 nan 0.000 0.451 149 G N 2.073 111.076 108.800 0.338 0.000 2.581 149 G HA2 -0.329 3.632 3.960 0.002 0.000 0.289 149 G HA3 -0.329 3.632 3.960 0.002 0.000 0.289 149 G C -0.548 174.396 174.900 0.074 0.000 1.303 149 G CA 0.017 45.163 45.100 0.076 0.000 0.931 149 G HN 0.407 nan 8.290 nan 0.000 0.555 150 E N 0.373 120.588 120.200 0.024 0.000 2.149 150 E HA 0.539 4.891 4.350 0.002 0.000 0.255 150 E C 0.534 177.149 176.600 0.024 0.000 0.888 150 E CA -0.118 56.299 56.400 0.027 0.000 0.742 150 E CB 0.859 30.566 29.700 0.012 0.000 1.164 150 E HN 0.897 nan 8.360 nan 0.000 0.422 151 A N 2.357 125.192 122.820 0.026 0.000 2.520 151 A HA 0.452 4.773 4.320 0.002 0.000 0.245 151 A C 1.296 178.894 177.584 0.022 0.000 1.072 151 A CA 0.878 52.928 52.037 0.021 0.000 0.761 151 A CB -0.047 18.961 19.000 0.013 0.000 1.004 151 A HN 0.909 nan 8.150 nan 0.000 0.499 152 G N 1.482 110.297 108.800 0.025 0.000 2.241 152 G HA2 -0.315 3.646 3.960 0.002 0.000 0.244 152 G HA3 -0.315 3.646 3.960 0.002 0.000 0.244 152 G C 1.105 176.018 174.900 0.021 0.000 0.998 152 G CA 1.254 46.369 45.100 0.024 0.000 0.621 152 G HN 1.896 nan 8.290 nan 0.000 0.519 153 T N -1.285 113.279 114.554 0.017 0.000 3.043 153 T HA 0.391 4.742 4.350 0.002 0.000 0.263 153 T C 2.565 177.271 174.700 0.011 0.000 1.094 153 T CA 1.657 63.764 62.100 0.013 0.000 1.127 153 T CB -0.041 68.833 68.868 0.010 0.000 0.905 153 T HN 2.238 nan 8.240 nan 0.000 0.490 154 G N 1.595 110.403 108.800 0.012 0.000 2.168 154 G HA2 -0.242 3.719 3.960 0.002 0.000 0.257 154 G HA3 -0.242 3.719 3.960 0.002 0.000 0.257 154 G C -0.246 174.656 174.900 0.003 0.000 0.997 154 G CA 0.257 45.363 45.100 0.010 0.000 0.708 154 G HN 0.722 nan 8.290 nan 0.000 0.520 155 D N -0.165 120.235 120.400 0.000 0.000 2.373 155 D HA 0.445 5.087 4.640 0.002 0.000 0.227 155 D C 1.121 177.412 176.300 -0.015 0.000 1.091 155 D CA -0.205 53.790 54.000 -0.008 0.000 0.840 155 D CB 1.409 42.203 40.800 -0.009 0.000 1.060 155 D HN 0.090 nan 8.370 nan 0.000 0.502 156 V N 3.716 123.620 119.914 -0.017 0.000 3.510 156 V HA -0.104 4.017 4.120 0.002 0.000 0.270 156 V C 1.910 177.979 176.094 -0.042 0.000 1.201 156 V CA 1.847 64.134 62.300 -0.021 0.000 1.166 156 V CB -0.385 31.428 31.823 -0.016 0.000 0.825 156 V HN 0.653 nan 8.190 nan 0.000 0.484 157 S N -1.154 114.517 115.700 -0.048 0.000 2.453 157 S HA -0.109 4.362 4.470 0.002 0.000 0.231 157 S C 1.757 176.283 174.600 -0.122 0.000 1.005 157 S CA 0.918 59.079 58.200 -0.066 0.000 0.949 157 S CB -0.248 62.923 63.200 -0.049 0.000 0.774 157 S HN 0.623 nan 8.310 nan 0.000 0.510 158 E N 1.977 122.091 120.200 -0.144 0.000 2.072 158 E HA 0.078 4.429 4.350 0.002 0.000 0.190 158 E C 2.468 178.813 176.600 -0.425 0.000 0.982 158 E CA 1.203 57.425 56.400 -0.297 0.000 0.803 158 E CB -0.840 28.744 29.700 -0.193 0.000 0.755 158 E HN 0.639 nan 8.360 nan 0.000 0.453 159 A N 0.986 123.700 122.820 -0.177 0.000 1.883 159 A HA -0.174 4.147 4.320 0.002 0.000 0.217 159 A C 2.619 180.157 177.584 -0.077 0.000 1.186 159 A CA 1.752 53.743 52.037 -0.076 0.000 0.624 159 A CB -0.822 18.172 19.000 -0.011 0.000 0.822 159 A HN 0.148 nan 8.150 nan 0.000 0.444 160 V N 0.260 120.123 119.914 -0.084 0.000 2.343 160 V HA -0.279 3.842 4.120 0.002 0.000 0.247 160 V C 2.560 178.615 176.094 -0.064 0.000 1.051 160 V CA 2.402 64.668 62.300 -0.057 0.000 1.036 160 V CB -0.634 31.160 31.823 -0.048 0.000 0.654 160 V HN 0.678 nan 8.190 nan 0.000 0.451 161 K N -0.688 119.629 120.400 -0.138 0.000 2.057 161 K HA -0.204 4.117 4.320 0.002 0.000 0.207 161 K C 2.082 178.684 176.600 0.004 0.000 1.049 161 K CA 1.920 58.143 56.287 -0.106 0.000 0.931 161 K CB -0.195 32.194 32.500 -0.185 0.000 0.714 161 K HN 0.676 nan 8.250 nan 0.000 0.440 162 H N -0.516 118.559 119.070 0.008 0.000 2.372 162 H HA -0.067 4.491 4.556 0.002 0.000 0.301 162 H C 2.128 177.462 175.328 0.009 0.000 1.065 162 H CA 0.891 56.945 56.048 0.010 0.000 1.364 162 H CB 0.102 29.872 29.762 0.013 0.000 1.406 162 H HN 0.158 nan 8.280 nan 0.000 0.521 163 I N 1.298 121.941 120.570 0.122 0.000 2.208 163 I HA -0.250 3.921 4.170 0.002 0.000 0.245 163 I C 2.242 178.387 176.117 0.046 0.000 1.097 163 I CA 1.468 62.808 61.300 0.066 0.000 1.363 163 I CB -0.109 37.910 38.000 0.030 0.000 1.051 163 I HN 0.059 nan 8.210 nan 0.000 0.413 164 R N -0.090 120.432 120.500 0.037 0.000 2.081 164 R HA -0.159 4.182 4.340 0.002 0.000 0.235 164 R C 2.555 178.877 176.300 0.037 0.000 1.131 164 R CA 1.525 57.641 56.100 0.027 0.000 0.960 164 R CB -0.443 29.866 30.300 0.014 0.000 0.856 164 R HN 0.396 nan 8.270 nan 0.000 0.436 165 R N 0.770 121.305 120.500 0.058 0.000 2.096 165 R HA -0.096 4.245 4.340 0.002 0.000 0.235 165 R C 2.176 178.501 176.300 0.042 0.000 1.127 165 R CA 1.300 57.434 56.100 0.057 0.000 0.968 165 R CB -0.147 30.204 30.300 0.087 0.000 0.861 165 R HN 0.176 nan 8.270 nan 0.000 0.440 166 I N -0.347 120.249 120.570 0.045 0.000 2.252 166 I HA -0.230 3.941 4.170 0.002 0.000 0.245 166 I C 2.110 178.241 176.117 0.023 0.000 1.102 166 I CA 1.336 62.653 61.300 0.029 0.000 1.385 166 I CB -0.275 37.744 38.000 0.032 0.000 1.064 166 I HN 0.189 nan 8.210 nan 0.000 0.414 167 T N 0.094 114.663 114.554 0.024 0.000 2.720 167 T HA -0.255 4.097 4.350 0.002 0.000 0.268 167 T C 1.830 176.539 174.700 0.016 0.000 1.037 167 T CA 1.787 63.898 62.100 0.018 0.000 1.144 167 T CB -0.244 68.633 68.868 0.015 0.000 0.864 167 T HN 0.479 nan 8.240 nan 0.000 0.444 168 E N 0.983 121.194 120.200 0.018 0.000 2.047 168 E HA -0.183 4.169 4.350 0.002 0.000 0.191 168 E C 1.977 178.585 176.600 0.014 0.000 0.987 168 E CA 1.206 57.616 56.400 0.015 0.000 0.799 168 E CB -0.080 29.630 29.700 0.017 0.000 0.752 168 E HN 0.567 nan 8.360 nan 0.000 0.449 169 E N 0.508 120.717 120.200 0.014 0.000 2.110 169 E HA -0.164 4.187 4.350 0.002 0.000 0.193 169 E C 2.216 178.822 176.600 0.009 0.000 0.988 169 E CA 1.191 57.598 56.400 0.011 0.000 0.804 169 E CB -0.087 29.618 29.700 0.009 0.000 0.745 169 E HN 0.384 nan 8.360 nan 0.000 0.458 170 I N 1.107 121.683 120.570 0.010 0.000 2.179 170 I HA -0.306 3.865 4.170 0.002 0.000 0.242 170 I C 2.582 178.705 176.117 0.009 0.000 1.088 170 I CA 1.172 62.478 61.300 0.009 0.000 1.357 170 I CB -0.190 37.817 38.000 0.011 0.000 1.051 170 I HN 0.045 nan 8.210 nan 0.000 0.409 171 K N 1.167 121.572 120.400 0.010 0.000 2.002 171 K HA -0.201 4.120 4.320 0.002 0.000 0.209 171 K C 2.209 178.813 176.600 0.008 0.000 1.048 171 K CA 1.638 57.930 56.287 0.009 0.000 0.930 171 K CB -0.164 32.341 32.500 0.010 0.000 0.714 171 K HN 0.285 nan 8.250 nan 0.000 0.438 172 A N 0.636 123.461 122.820 0.008 0.000 1.978 172 A HA -0.179 4.142 4.320 0.002 0.000 0.220 172 A C 2.373 179.960 177.584 0.005 0.000 1.170 172 A CA 1.702 53.743 52.037 0.007 0.000 0.636 172 A CB -0.879 18.125 19.000 0.007 0.000 0.810 172 A HN 0.567 nan 8.150 nan 0.000 0.448 173 C N -1.452 117.851 119.300 0.005 0.000 2.450 173 C HA -0.038 4.423 4.460 0.002 0.000 0.279 173 C C 2.741 177.734 174.990 0.004 0.000 1.335 173 C CA 0.967 59.987 59.018 0.004 0.000 1.749 173 C CB -1.247 26.495 27.740 0.003 0.000 1.963 173 C HN 0.687 nan 8.230 nan 0.000 0.501 174 Q N 0.183 119.986 119.800 0.006 0.000 2.234 174 Q HA -0.191 4.150 4.340 0.002 0.000 0.206 174 Q C 2.176 178.179 176.000 0.005 0.000 0.980 174 Q CA 1.171 56.977 55.803 0.006 0.000 0.869 174 Q CB -0.029 28.713 28.738 0.007 0.000 0.912 174 Q HN 0.647 nan 8.270 nan 0.000 0.436 175 Q N -0.193 119.610 119.800 0.005 0.000 2.369 175 Q HA 0.011 4.353 4.340 0.002 0.000 0.206 175 Q C 0.216 176.218 176.000 0.004 0.000 0.963 175 Q CA 0.508 56.313 55.803 0.005 0.000 0.894 175 Q CB 0.062 28.803 28.738 0.005 0.000 0.965 175 Q HN 0.402 nan 8.270 nan 0.000 0.475 176 L N 1.938 123.164 121.223 0.004 0.000 2.433 176 L HA 0.024 4.365 4.340 0.002 0.000 0.275 176 L C 1.317 178.189 176.870 0.003 0.000 1.128 176 L CA 0.038 54.879 54.840 0.003 0.000 0.875 176 L CB 0.521 42.581 42.059 0.003 0.000 1.171 176 L HN 0.012 nan 8.230 nan 0.000 0.463 177 K N 1.180 121.582 120.400 0.003 0.000 2.167 177 K HA -0.020 4.302 4.320 0.002 0.000 0.203 177 K C 0.902 177.503 176.600 0.002 0.000 1.052 177 K CA 0.395 56.683 56.287 0.002 0.000 0.956 177 K CB 0.143 32.645 32.500 0.002 0.000 0.735 177 K HN 0.457 nan 8.250 nan 0.000 0.451 178 S N 1.171 116.872 115.700 0.002 0.000 2.452 178 S HA 0.053 4.524 4.470 0.002 0.000 0.284 178 S C 0.904 175.505 174.600 0.001 0.000 1.171 178 S CA -0.621 57.579 58.200 0.001 0.000 1.064 178 S CB 0.814 64.015 63.200 0.001 0.000 0.967 178 S HN 0.070 nan 8.310 nan 0.000 0.484 179 E N 3.499 123.699 120.200 0.001 0.000 2.130 179 E HA -0.168 4.184 4.350 0.002 0.000 0.196 179 E C 0.985 177.585 176.600 0.000 0.000 0.998 179 E CA 1.429 57.830 56.400 0.001 0.000 0.806 179 E CB -0.088 29.613 29.700 0.001 0.000 0.738 179 E HN 0.734 nan 8.360 nan 0.000 0.459 180 D N 0.568 120.968 120.400 0.000 0.000 2.183 180 D HA -0.106 4.536 4.640 0.002 0.000 0.203 180 D C 1.428 177.728 176.300 -0.000 0.000 0.969 180 D CA 0.683 54.682 54.000 -0.000 0.000 0.842 180 D CB -0.066 40.734 40.800 0.000 0.000 0.957 180 D HN 0.155 nan 8.370 nan 0.000 0.484 181 D N 0.487 120.887 120.400 0.000 0.000 2.137 181 D HA -0.015 4.627 4.640 0.002 0.000 0.202 181 D C 2.386 178.686 176.300 -0.000 0.000 0.970 181 D CA 0.168 54.168 54.000 0.000 0.000 0.837 181 D CB 0.017 40.818 40.800 0.001 0.000 0.981 181 D HN 0.234 nan 8.370 nan 0.000 0.475 182 I N 1.547 122.117 120.570 0.000 0.000 2.151 182 I HA -0.314 3.858 4.170 0.002 0.000 0.243 182 I C 2.538 178.655 176.117 -0.001 0.000 1.080 182 I CA 1.277 62.577 61.300 -0.000 0.000 1.339 182 I CB -0.251 37.749 38.000 0.000 0.000 1.039 182 I HN -0.075 nan 8.210 nan 0.000 0.409 183 A N 0.480 123.299 122.820 -0.001 0.000 1.940 183 A HA -0.256 4.065 4.320 0.002 0.000 0.219 183 A C 2.308 179.891 177.584 -0.003 0.000 1.176 183 A CA 1.843 53.878 52.037 -0.002 0.000 0.631 183 A CB -0.488 18.511 19.000 -0.002 0.000 0.814 183 A HN 0.331 nan 8.150 nan 0.000 0.446 184 K N -0.620 119.778 120.400 -0.002 0.000 2.057 184 K HA -0.074 4.247 4.320 0.002 0.000 0.207 184 K C 1.900 178.498 176.600 -0.003 0.000 1.049 184 K CA 1.427 57.712 56.287 -0.003 0.000 0.931 184 K CB -0.348 32.151 32.500 -0.002 0.000 0.714 184 K HN 0.290 nan 8.250 nan 0.000 0.440 185 V N 1.241 121.153 119.914 -0.003 0.000 2.255 185 V HA -0.306 3.815 4.120 0.002 0.000 0.247 185 V C 2.297 178.387 176.094 -0.006 0.000 1.051 185 V CA 2.126 64.423 62.300 -0.004 0.000 1.018 185 V CB -0.799 31.022 31.823 -0.003 0.000 0.641 185 V HN 0.417 nan 8.190 nan 0.000 0.445 186 A N -0.043 122.773 122.820 -0.006 0.000 1.958 186 A HA -0.349 3.972 4.320 0.002 0.000 0.221 186 A C 2.196 179.775 177.584 -0.009 0.000 1.178 186 A CA 2.549 54.582 52.037 -0.008 0.000 0.642 186 A CB -0.570 18.427 19.000 -0.006 0.000 0.816 186 A HN 0.695 nan 8.150 nan 0.000 0.453 187 E N 0.004 120.200 120.200 -0.007 0.000 2.046 187 E HA -0.164 4.187 4.350 0.002 0.000 0.190 187 E C 1.828 178.423 176.600 -0.009 0.000 0.982 187 E CA 1.549 57.945 56.400 -0.007 0.000 0.800 187 E CB -0.330 29.367 29.700 -0.005 0.000 0.756 187 E HN 0.691 nan 8.360 nan 0.000 0.449 188 E N -0.262 119.933 120.200 -0.008 0.000 2.160 188 E HA -0.183 4.169 4.350 0.002 0.000 0.195 188 E C 1.955 178.547 176.600 -0.012 0.000 0.991 188 E CA 1.391 57.786 56.400 -0.009 0.000 0.810 188 E CB -0.130 29.566 29.700 -0.007 0.000 0.742 188 E HN 0.411 nan 8.360 nan 0.000 0.466 189 M N -0.329 119.263 119.600 -0.014 0.000 2.492 189 M HA 0.033 4.515 4.480 0.002 0.000 0.262 189 M C -0.046 176.239 176.300 -0.025 0.000 1.090 189 M CA 0.558 55.846 55.300 -0.020 0.000 1.110 189 M CB 0.162 32.751 32.600 -0.019 0.000 1.407 189 M HN -0.073 nan 8.290 nan 0.000 0.470 190 R N -0.088 120.400 120.500 -0.020 0.000 3.422 190 R HA -0.124 4.217 4.340 0.002 0.000 0.267 190 R C -0.842 175.443 176.300 -0.024 0.000 1.074 190 R CA 0.456 56.543 56.100 -0.021 0.000 0.718 190 R CB -2.709 27.576 30.300 -0.025 0.000 1.157 190 R HN 0.409 nan 8.270 nan 0.000 0.440 191 V N -4.082 115.819 119.914 -0.021 0.000 3.074 191 V HA 0.811 4.932 4.120 0.002 0.000 0.314 191 V C -2.407 173.679 176.094 -0.014 0.000 1.117 191 V CA -2.898 59.390 62.300 -0.020 0.000 1.014 191 V CB 2.274 34.084 31.823 -0.022 0.000 1.057 191 V HN -0.152 nan 8.190 nan 0.000 0.438 192 P HA 0.236 nan 4.420 nan 0.000 0.271 192 P C 0.778 178.074 177.300 -0.007 0.000 1.216 192 P CA 0.008 63.103 63.100 -0.008 0.000 0.776 192 P CB 1.367 33.063 31.700 -0.007 0.000 0.881 193 V N 2.990 122.901 119.914 -0.005 0.000 2.392 193 V HA -0.259 3.863 4.120 0.002 0.000 0.249 193 V C 2.066 178.159 176.094 -0.002 0.000 1.059 193 V CA 2.893 65.191 62.300 -0.003 0.000 1.051 193 V CB -1.066 30.756 31.823 -0.003 0.000 0.658 193 V HN 0.748 nan 8.190 nan 0.000 0.455 194 S N -0.231 115.468 115.700 -0.002 0.000 2.399 194 S HA -0.216 4.256 4.470 0.002 0.000 0.231 194 S C 1.925 176.525 174.600 0.000 0.000 1.022 194 S CA 1.804 60.004 58.200 -0.000 0.000 0.983 194 S CB -0.648 62.551 63.200 -0.000 0.000 0.803 194 S HN 0.515 nan 8.310 nan 0.000 0.480 195 L N 0.931 122.153 121.223 -0.002 0.000 2.027 195 L HA 0.191 4.532 4.340 0.002 0.000 0.206 195 L C 2.268 179.138 176.870 -0.000 0.000 1.074 195 L CA 1.527 56.366 54.840 -0.001 0.000 0.745 195 L CB -0.911 41.145 42.059 -0.005 0.000 0.898 195 L HN 0.408 nan 8.230 nan 0.000 0.433 196 L N -0.418 120.803 121.223 -0.002 0.000 2.056 196 L HA -0.176 4.166 4.340 0.002 0.000 0.207 196 L C 2.463 179.334 176.870 0.001 0.000 1.078 196 L CA 1.783 56.622 54.840 -0.001 0.000 0.749 196 L CB -0.759 41.298 42.059 -0.003 0.000 0.901 196 L HN 0.222 nan 8.230 nan 0.000 0.433 197 K N -0.360 120.040 120.400 0.001 0.000 2.020 197 K HA -0.285 4.036 4.320 0.002 0.000 0.212 197 K C 1.913 178.516 176.600 0.004 0.000 1.050 197 K CA 2.087 58.376 56.287 0.003 0.000 0.929 197 K CB -0.425 32.077 32.500 0.002 0.000 0.714 197 K HN 0.552 nan 8.250 nan 0.000 0.443 198 D N 0.136 120.539 120.400 0.005 0.000 2.144 198 D HA -0.140 4.501 4.640 0.002 0.000 0.199 198 D C 1.658 177.963 176.300 0.009 0.000 0.984 198 D CA 0.991 54.995 54.000 0.007 0.000 0.834 198 D CB 0.146 40.950 40.800 0.008 0.000 0.955 198 D HN -0.057 nan 8.370 nan 0.000 0.465 199 V N 0.578 120.497 119.914 0.008 0.000 2.287 199 V HA -0.250 3.871 4.120 0.002 0.000 0.248 199 V C 2.626 178.726 176.094 0.009 0.000 1.053 199 V CA 1.521 63.826 62.300 0.009 0.000 1.027 199 V CB -0.573 31.254 31.823 0.007 0.000 0.646 199 V HN 0.369 nan 8.190 nan 0.000 0.447 200 L N -0.593 120.635 121.223 0.007 0.000 2.093 200 L HA -0.162 4.180 4.340 0.002 0.000 0.208 200 L C 2.536 179.411 176.870 0.008 0.000 1.085 200 L CA 1.548 56.393 54.840 0.007 0.000 0.755 200 L CB -0.683 41.379 42.059 0.006 0.000 0.904 200 L HN 0.357 nan 8.230 nan 0.000 0.435 201 E N 0.065 120.270 120.200 0.008 0.000 2.077 201 E HA -0.187 4.164 4.350 0.002 0.000 0.193 201 E C 2.067 178.673 176.600 0.010 0.000 0.989 201 E CA 0.980 57.385 56.400 0.009 0.000 0.800 201 E CB 0.157 29.862 29.700 0.008 0.000 0.746 201 E HN 0.184 nan 8.360 nan 0.000 0.452 202 K N -0.968 119.439 120.400 0.012 0.000 2.361 202 K HA 0.057 4.378 4.320 0.002 0.000 0.196 202 K C 1.185 177.794 176.600 0.015 0.000 1.039 202 K CA 0.833 57.128 56.287 0.014 0.000 1.001 202 K CB 0.642 33.152 32.500 0.016 0.000 0.795 202 K HN 0.291 nan 8.250 nan 0.000 0.495 203 G N 2.438 111.246 108.800 0.013 0.000 2.143 203 G HA2 -0.324 3.637 3.960 0.002 0.000 0.248 203 G HA3 -0.324 3.637 3.960 0.002 0.000 0.248 203 G C -0.079 174.830 174.900 0.015 0.000 0.991 203 G CA 1.140 46.248 45.100 0.013 0.000 0.689 203 G HN 0.436 nan 8.290 nan 0.000 0.522 204 K N -1.688 118.722 120.400 0.017 0.000 2.711 204 K HA 0.645 4.966 4.320 0.002 0.000 0.294 204 K C -0.441 176.172 176.600 0.022 0.000 1.037 204 K CA -1.374 54.925 56.287 0.020 0.000 0.858 204 K CB 0.504 33.017 32.500 0.022 0.000 1.521 204 K HN 0.156 nan 8.250 nan 0.000 0.386 205 L N 1.771 123.010 121.223 0.026 0.000 2.461 205 L HA 0.213 4.554 4.340 0.002 0.000 0.272 205 L C -1.297 175.592 176.870 0.032 0.000 1.197 205 L CA -1.574 53.283 54.840 0.028 0.000 0.836 205 L CB 0.563 42.643 42.059 0.035 0.000 1.105 205 L HN 0.686 nan 8.230 nan 0.000 0.477 206 P HA 0.015 nan 4.420 nan 0.000 0.249 206 P C -0.301 177.024 177.300 0.041 0.000 1.229 206 P CA 0.421 63.540 63.100 0.031 0.000 0.788 206 P CB 0.114 31.829 31.700 0.024 0.000 1.072 207 V N -3.240 116.703 119.914 0.050 0.000 3.141 207 V HA 0.568 4.689 4.120 0.002 0.000 0.312 207 V C 0.320 176.463 176.094 0.082 0.000 1.157 207 V CA -1.570 60.769 62.300 0.064 0.000 1.041 207 V CB 1.523 33.384 31.823 0.063 0.000 1.071 207 V HN -0.132 nan 8.190 nan 0.000 0.441 208 V N 0.416 120.392 119.914 0.104 0.000 2.788 208 V HA 0.370 4.491 4.120 0.002 0.000 0.307 208 V C 0.059 176.268 176.094 0.191 0.000 1.069 208 V CA 0.235 62.632 62.300 0.161 0.000 1.173 208 V CB 0.162 32.116 31.823 0.218 0.000 0.925 208 V HN 1.065 nan 8.190 nan 0.000 0.492 209 N N 3.155 121.994 118.700 0.230 0.000 2.442 209 N HA 0.485 5.226 4.740 0.002 0.000 0.274 209 N C -1.404 174.313 175.510 0.345 0.000 1.002 209 N CA -0.615 52.576 53.050 0.234 0.000 0.910 209 N CB 1.080 39.641 38.487 0.123 0.000 1.244 209 N HN 0.720 nan 8.380 nan 0.000 0.492 210 F N 1.228 121.232 119.950 0.091 0.000 2.450 210 F HA 0.653 5.181 4.527 0.002 0.000 0.332 210 F C 0.922 176.809 175.800 0.145 0.000 1.093 210 F CA -1.125 56.946 58.000 0.119 0.000 1.003 210 F CB 1.674 40.816 39.000 0.236 0.000 1.151 210 F HN 0.423 nan 8.300 nan 0.000 0.474 211 A N 2.437 125.365 122.820 0.180 0.000 2.340 211 A HA 0.803 5.124 4.320 0.002 0.000 0.268 211 A C -0.760 176.983 177.584 0.265 0.000 1.100 211 A CA -0.128 52.004 52.037 0.159 0.000 0.803 211 A CB 0.422 19.448 19.000 0.044 0.000 1.043 211 A HN 0.929 nan 8.150 nan 0.000 0.488 212 A N 0.685 123.614 122.820 0.182 0.000 2.540 212 A HA 0.807 5.128 4.320 0.002 0.000 0.297 212 A C 0.006 177.634 177.584 0.074 0.000 1.056 212 A CA 0.138 52.267 52.037 0.153 0.000 0.700 212 A CB 0.866 19.878 19.000 0.021 0.000 1.280 212 A HN 2.818 nan 8.150 nan 0.000 0.398 213 G N 0.142 108.982 108.800 0.067 0.000 3.445 213 G HA2 0.541 4.502 3.960 0.002 0.000 0.686 213 G HA3 0.541 4.502 3.960 0.002 0.000 0.686 213 G C 1.157 176.077 174.900 0.033 0.000 1.113 213 G CA 0.924 46.049 45.100 0.041 0.000 0.974 213 G HN 2.924 nan 8.290 nan 0.000 0.492 214 G N -0.728 108.090 108.800 0.030 0.000 2.194 214 G HA2 -0.012 3.950 3.960 0.002 0.000 0.236 214 G HA3 -0.012 3.950 3.960 0.002 0.000 0.236 214 G C 0.606 175.516 174.900 0.016 0.000 0.987 214 G CA 0.435 45.544 45.100 0.016 0.000 0.635 214 G HN 2.003 nan 8.290 nan 0.000 0.520 215 V N 1.567 121.498 119.914 0.029 0.000 2.364 215 V HA 0.554 4.675 4.120 0.002 0.000 0.252 215 V C 1.332 177.435 176.094 0.016 0.000 1.075 215 V CA 1.018 63.331 62.300 0.022 0.000 1.033 215 V CB 0.380 32.223 31.823 0.033 0.000 1.116 215 V HN 0.801 nan 8.190 nan 0.000 0.488 216 A N 4.165 126.988 122.820 0.006 0.000 2.013 216 A HA 0.288 4.609 4.320 0.002 0.000 0.204 216 A C 1.236 178.815 177.584 -0.008 0.000 1.262 216 A CA 0.844 52.881 52.037 0.000 0.000 0.800 216 A CB 0.246 19.246 19.000 0.001 0.000 0.909 216 A HN 0.696 nan 8.150 nan 0.000 0.472 217 T N -4.238 110.312 114.554 -0.007 0.000 2.950 217 T HA 0.532 4.883 4.350 0.002 0.000 0.288 217 T C -2.244 172.452 174.700 -0.008 0.000 1.035 217 T CA -1.761 60.333 62.100 -0.010 0.000 1.028 217 T CB 1.659 70.523 68.868 -0.007 0.000 1.109 217 T HN -0.129 nan 8.240 nan 0.000 0.514 218 P HA -0.138 nan 4.420 nan 0.000 0.215 218 P C 1.775 179.081 177.300 0.010 0.000 1.163 218 P CA 1.996 65.097 63.100 0.002 0.000 0.894 218 P CB -0.418 31.283 31.700 0.002 0.000 0.791 219 A N -0.047 122.778 122.820 0.008 0.000 1.927 219 A HA -0.286 4.035 4.320 0.002 0.000 0.220 219 A C 2.052 179.640 177.584 0.007 0.000 1.185 219 A CA 2.440 54.484 52.037 0.012 0.000 0.639 219 A CB -1.562 17.442 19.000 0.007 0.000 0.820 219 A HN 0.135 nan 8.150 nan 0.000 0.451 220 D N -0.088 120.312 120.400 -0.001 0.000 2.104 220 D HA -0.096 4.545 4.640 0.002 0.000 0.194 220 D C 2.270 178.561 176.300 -0.016 0.000 0.994 220 D CA 1.691 55.686 54.000 -0.007 0.000 0.830 220 D CB -0.548 40.248 40.800 -0.006 0.000 0.959 220 D HN 0.455 nan 8.370 nan 0.000 0.452 221 A N 0.978 123.789 122.820 -0.015 0.000 1.902 221 A HA -0.038 4.284 4.320 0.002 0.000 0.217 221 A C 2.308 179.868 177.584 -0.040 0.000 1.181 221 A CA 2.294 54.311 52.037 -0.034 0.000 0.623 221 A CB -0.661 18.323 19.000 -0.026 0.000 0.818 221 A HN 0.248 nan 8.150 nan 0.000 0.443 222 A N -0.693 122.133 122.820 0.009 0.000 1.929 222 A HA 0.047 4.368 4.320 0.002 0.000 0.216 222 A C 2.087 179.682 177.584 0.018 0.000 1.176 222 A CA 1.499 53.571 52.037 0.059 0.000 0.628 222 A CB -0.591 18.479 19.000 0.118 0.000 0.816 222 A HN 0.615 nan 8.150 nan 0.000 0.444 223 L N -0.155 121.069 121.223 0.003 0.000 2.013 223 L HA -0.186 4.155 4.340 0.002 0.000 0.212 223 L C 2.277 179.114 176.870 -0.056 0.000 1.073 223 L CA 1.887 56.719 54.840 -0.012 0.000 0.753 223 L CB -0.357 41.696 42.059 -0.011 0.000 0.890 223 L HN 0.421 nan 8.230 nan 0.000 0.432 224 L N -1.824 119.348 121.223 -0.084 0.000 2.109 224 L HA -0.164 4.177 4.340 0.002 0.000 0.207 224 L C 2.456 179.204 176.870 -0.204 0.000 1.086 224 L CA 0.639 55.412 54.840 -0.111 0.000 0.760 224 L CB -0.494 41.510 42.059 -0.093 0.000 0.910 224 L HN 0.298 nan 8.230 nan 0.000 0.437 225 M N -0.587 118.821 119.600 -0.321 0.000 2.132 225 M HA -0.194 4.287 4.480 0.002 0.000 0.263 225 M C 2.178 178.110 176.300 -0.613 0.000 1.065 225 M CA 1.675 56.570 55.300 -0.674 0.000 1.122 225 M CB -1.102 30.787 32.600 -1.185 0.000 1.365 225 M HN 0.324 nan 8.290 nan 0.000 0.411 226 Q N 0.069 119.712 119.800 -0.262 0.000 2.291 226 Q HA -0.017 4.324 4.340 0.002 0.000 0.205 226 Q C 1.875 177.845 176.000 -0.049 0.000 0.970 226 Q CA 0.758 56.548 55.803 -0.022 0.000 0.876 226 Q CB -0.167 28.633 28.738 0.104 0.000 0.935 226 Q HN 0.501 nan 8.270 nan 0.000 0.455 227 L N -0.694 120.477 121.223 -0.086 0.000 2.610 227 L HA 0.073 4.415 4.340 0.002 0.000 0.232 227 L C 1.147 177.973 176.870 -0.075 0.000 1.149 227 L CA 0.534 55.339 54.840 -0.058 0.000 0.872 227 L CB -0.030 42.002 42.059 -0.045 0.000 0.992 227 L HN 0.390 nan 8.230 nan 0.000 0.447 228 G N -1.587 107.131 108.800 -0.136 0.000 2.179 228 G HA2 -0.234 3.727 3.960 0.002 0.000 0.220 228 G HA3 -0.234 3.727 3.960 0.002 0.000 0.220 228 G C 0.352 175.173 174.900 -0.133 0.000 0.990 228 G CA -0.202 44.828 45.100 -0.116 0.000 0.646 228 G HN 0.265 nan 8.290 nan 0.000 0.517 229 C N 1.298 120.493 119.300 -0.175 0.000 2.703 229 C HA 0.344 4.805 4.460 0.002 0.000 0.411 229 C C 1.471 176.303 174.990 -0.263 0.000 1.290 229 C CA 0.432 59.346 59.018 -0.174 0.000 2.054 229 C CB 0.516 28.142 27.740 -0.191 0.000 2.732 229 C HN 0.488 nan 8.230 nan 0.000 0.650 230 D N 0.398 120.659 120.400 -0.232 0.000 2.339 230 D HA 0.290 4.932 4.640 0.002 0.000 0.217 230 D C 0.761 176.639 176.300 -0.704 0.000 1.050 230 D CA 0.729 54.566 54.000 -0.271 0.000 0.856 230 D CB 0.362 41.173 40.800 0.018 0.000 0.922 230 D HN 0.883 nan 8.370 nan 0.000 0.518 231 G N -0.648 107.523 108.800 -1.048 0.000 2.320 231 G HA2 0.318 4.280 3.960 0.002 0.000 0.297 231 G HA3 0.318 4.280 3.960 0.002 0.000 0.297 231 G C -1.922 172.304 174.900 -1.124 0.000 1.344 231 G CA -0.683 43.516 45.100 -1.502 0.000 0.851 231 G HN -0.029 nan 8.290 nan 0.000 0.567 232 V N -0.067 119.466 119.914 -0.636 0.000 2.851 232 V HA 0.593 4.714 4.120 0.002 0.000 0.307 232 V C -0.978 175.095 176.094 -0.034 0.000 1.129 232 V CA -0.727 61.480 62.300 -0.154 0.000 0.932 232 V CB 1.907 33.666 31.823 -0.107 0.000 1.024 232 V HN 0.689 nan 8.190 nan 0.000 0.426 233 F N 3.645 123.675 119.950 0.132 0.000 2.396 233 F HA 0.652 5.180 4.527 0.002 0.000 0.343 233 F C 0.368 176.200 175.800 0.054 0.000 1.104 233 F CA -0.385 57.677 58.000 0.104 0.000 1.161 233 F CB 1.715 40.771 39.000 0.093 0.000 1.146 233 F HN 0.396 nan 8.300 nan 0.000 0.522 234 V N 0.625 120.658 119.914 0.198 0.000 2.823 234 V HA 0.989 5.111 4.120 0.002 0.000 0.312 234 V C -0.129 176.054 176.094 0.148 0.000 1.072 234 V CA -0.655 61.725 62.300 0.132 0.000 0.937 234 V CB 1.111 32.970 31.823 0.060 0.000 1.013 234 V HN 0.828 nan 8.190 nan 0.000 0.430 235 G N 1.150 110.022 108.800 0.120 0.000 2.642 235 G HA2 0.447 4.408 3.960 0.002 0.000 0.291 235 G HA3 0.447 4.408 3.960 0.002 0.000 0.291 235 G C 0.648 175.635 174.900 0.144 0.000 1.345 235 G CA 0.023 45.197 45.100 0.124 0.000 1.043 235 G HN 0.910 nan 8.290 nan 0.000 0.528 236 S N -0.429 115.361 115.700 0.149 0.000 2.465 236 S HA -0.123 4.348 4.470 0.002 0.000 0.241 236 S C 2.477 177.184 174.600 0.179 0.000 1.000 236 S CA 1.290 59.613 58.200 0.204 0.000 0.964 236 S CB -0.469 62.808 63.200 0.130 0.000 0.763 236 S HN 0.839 nan 8.310 nan 0.000 0.512 237 G N 2.472 111.331 108.800 0.098 0.000 2.503 237 G HA2 -0.233 3.728 3.960 0.002 0.000 0.221 237 G HA3 -0.233 3.728 3.960 0.002 0.000 0.221 237 G C 1.243 176.143 174.900 -0.001 0.000 1.131 237 G CA 0.854 45.983 45.100 0.049 0.000 0.756 237 G HN 0.454 nan 8.290 nan 0.000 0.572 238 I N 0.269 120.803 120.570 -0.061 0.000 2.185 238 I HA -0.144 4.027 4.170 0.002 0.000 0.246 238 I C 2.244 178.160 176.117 -0.336 0.000 1.088 238 I CA 1.112 62.247 61.300 -0.274 0.000 1.347 238 I CB -1.196 36.479 38.000 -0.542 0.000 1.041 238 I HN 0.128 nan 8.210 nan 0.000 0.415 239 F N 0.602 120.559 119.950 0.013 0.000 2.797 239 F HA 0.075 4.603 4.527 0.001 0.000 0.302 239 F C 2.127 177.932 175.800 0.009 0.000 1.130 239 F CA 0.324 58.330 58.000 0.010 0.000 1.387 239 F CB -0.324 38.682 39.000 0.011 0.000 1.107 239 F HN -0.009 nan 8.300 nan 0.000 0.577 240 K N 0.004 120.473 120.400 0.115 0.000 2.356 240 K HA 0.067 4.388 4.320 0.002 0.000 0.195 240 K C 1.044 177.663 176.600 0.033 0.000 1.037 240 K CA 0.212 56.542 56.287 0.073 0.000 1.014 240 K CB 0.164 32.700 32.500 0.060 0.000 0.815 240 K HN 0.171 nan 8.250 nan 0.000 0.507 241 S N 0.492 116.193 115.700 0.001 0.000 2.579 241 S HA -0.010 4.461 4.470 0.002 0.000 0.275 241 S C 1.332 175.929 174.600 -0.006 0.000 1.345 241 S CA -0.189 58.001 58.200 -0.016 0.000 1.031 241 S CB 1.504 64.674 63.200 -0.050 0.000 0.892 241 S HN 0.226 nan 8.310 nan 0.000 0.529 242 S N 1.210 116.907 115.700 -0.005 0.000 2.370 242 S HA -0.151 4.321 4.470 0.002 0.000 0.226 242 S C 0.761 175.360 174.600 -0.002 0.000 1.033 242 S CA 1.143 59.344 58.200 0.001 0.000 1.011 242 S CB -0.742 62.458 63.200 0.000 0.000 0.852 242 S HN 0.803 nan 8.310 nan 0.000 0.457 243 N N 1.715 120.403 118.700 -0.019 0.000 2.696 243 N HA 0.427 5.168 4.740 0.002 0.000 0.246 243 N C -2.576 172.897 175.510 -0.063 0.000 1.057 243 N CA -2.330 50.704 53.050 -0.026 0.000 0.867 243 N CB 1.587 40.062 38.487 -0.021 0.000 1.141 243 N HN -0.054 nan 8.380 nan 0.000 0.517 244 P HA -0.121 nan 4.420 nan 0.000 0.215 244 P C 1.389 178.570 177.300 -0.199 0.000 1.153 244 P CA 0.777 63.743 63.100 -0.223 0.000 0.853 244 P CB 0.561 32.142 31.700 -0.198 0.000 0.788 245 V N 0.095 119.957 119.914 -0.086 0.000 2.343 245 V HA -0.246 3.875 4.120 0.002 0.000 0.247 245 V C 2.637 178.697 176.094 -0.056 0.000 1.051 245 V CA 1.951 64.221 62.300 -0.050 0.000 1.036 245 V CB -1.084 30.735 31.823 -0.006 0.000 0.654 245 V HN 0.076 nan 8.190 nan 0.000 0.451 246 R N -0.406 120.063 120.500 -0.052 0.000 2.075 246 R HA -0.132 4.209 4.340 0.002 0.000 0.232 246 R C 2.288 178.553 176.300 -0.058 0.000 1.126 246 R CA 1.540 57.614 56.100 -0.044 0.000 0.963 246 R CB -0.286 29.994 30.300 -0.034 0.000 0.858 246 R HN 0.423 nan 8.270 nan 0.000 0.435 247 L N 0.718 121.891 121.223 -0.084 0.000 2.027 247 L HA 0.017 4.358 4.340 0.002 0.000 0.206 247 L C 2.292 179.103 176.870 -0.099 0.000 1.074 247 L CA 2.067 56.853 54.840 -0.089 0.000 0.745 247 L CB -0.769 41.225 42.059 -0.108 0.000 0.898 247 L HN 0.243 nan 8.230 nan 0.000 0.433 248 A N -1.520 121.215 122.820 -0.142 0.000 1.883 248 A HA -0.238 4.084 4.320 0.002 0.000 0.217 248 A C 2.263 179.810 177.584 -0.061 0.000 1.186 248 A CA 2.474 54.435 52.037 -0.127 0.000 0.624 248 A CB -1.272 17.622 19.000 -0.175 0.000 0.822 248 A HN 0.502 nan 8.150 nan 0.000 0.444 249 T N 0.262 114.787 114.554 -0.048 0.000 2.746 249 T HA -0.028 4.323 4.350 0.002 0.000 0.267 249 T C 2.168 176.860 174.700 -0.015 0.000 1.039 249 T CA 1.611 63.698 62.100 -0.022 0.000 1.142 249 T CB -0.425 68.433 68.868 -0.018 0.000 0.866 249 T HN 0.611 nan 8.240 nan 0.000 0.444 250 A N 0.743 123.548 122.820 -0.025 0.000 1.930 250 A HA 0.013 4.334 4.320 0.002 0.000 0.217 250 A C 2.563 180.143 177.584 -0.006 0.000 1.175 250 A CA 1.047 53.075 52.037 -0.016 0.000 0.627 250 A CB -0.810 18.176 19.000 -0.024 0.000 0.815 250 A HN 0.359 nan 8.150 nan 0.000 0.443 251 V N -0.485 119.418 119.914 -0.018 0.000 2.323 251 V HA -0.200 3.922 4.120 0.002 0.000 0.244 251 V C 2.576 178.670 176.094 -0.001 0.000 1.041 251 V CA 1.832 64.124 62.300 -0.013 0.000 1.025 251 V CB -0.698 31.108 31.823 -0.029 0.000 0.656 251 V HN 0.355 nan 8.190 nan 0.000 0.451 252 V N -0.139 119.773 119.914 -0.003 0.000 2.282 252 V HA -0.273 3.848 4.120 0.002 0.000 0.249 252 V C 2.589 178.711 176.094 0.046 0.000 1.057 252 V CA 2.072 64.378 62.300 0.010 0.000 1.032 252 V CB -0.618 31.210 31.823 0.008 0.000 0.645 252 V HN 0.571 nan 8.190 nan 0.000 0.447 253 E N -0.216 120.022 120.200 0.063 0.000 2.150 253 E HA -0.137 4.214 4.350 0.002 0.000 0.193 253 E C 2.271 178.975 176.600 0.173 0.000 0.985 253 E CA 1.356 57.839 56.400 0.140 0.000 0.814 253 E CB -0.205 29.541 29.700 0.077 0.000 0.752 253 E HN 0.611 nan 8.360 nan 0.000 0.466 254 A N 0.555 123.434 122.820 0.098 0.000 1.930 254 A HA -0.063 4.259 4.320 0.002 0.000 0.215 254 A C 2.367 180.031 177.584 0.133 0.000 1.176 254 A CA 1.366 53.466 52.037 0.105 0.000 0.632 254 A CB -0.505 18.531 19.000 0.059 0.000 0.819 254 A HN 0.157 nan 8.150 nan 0.000 0.445 255 T N 0.058 114.660 114.554 0.080 0.000 2.746 255 T HA -0.124 4.227 4.350 0.002 0.000 0.267 255 T C 1.985 176.776 174.700 0.152 0.000 1.039 255 T CA 2.030 64.166 62.100 0.060 0.000 1.142 255 T CB -0.490 68.357 68.868 -0.035 0.000 0.866 255 T HN 0.522 nan 8.240 nan 0.000 0.444 256 T N 0.992 115.596 114.554 0.083 0.000 2.701 256 T HA -0.069 4.282 4.350 0.002 0.000 0.263 256 T C 1.044 175.638 174.700 -0.178 0.000 1.040 256 T CA 0.864 62.941 62.100 -0.039 0.000 1.147 256 T CB -0.238 68.555 68.868 -0.125 0.000 0.865 256 T HN 0.510 nan 8.240 nan 0.000 0.426 257 H N 1.264 120.340 119.070 0.011 0.000 2.638 257 H HA 0.180 4.738 4.556 0.002 0.000 0.293 257 H C 0.918 176.198 175.328 -0.080 0.000 1.316 257 H CA -0.356 55.640 56.048 -0.086 0.000 1.099 257 H CB -0.581 29.143 29.762 -0.063 0.000 1.515 257 H HN 0.510 nan 8.280 nan 0.000 0.505 258 F N -0.201 119.755 119.950 0.010 0.000 2.451 258 F HA -0.003 4.525 4.527 0.002 0.000 0.299 258 F C 0.776 176.578 175.800 0.003 0.000 1.101 258 F CA 0.365 58.364 58.000 -0.002 0.000 1.436 258 F CB 0.090 39.068 39.000 -0.036 0.000 1.074 258 F HN -0.011 nan 8.300 nan 0.000 0.553 259 D N 0.437 120.603 120.400 -0.389 0.000 2.670 259 D HA 0.094 4.736 4.640 0.002 0.000 0.255 259 D C -0.758 175.470 176.300 -0.119 0.000 1.286 259 D CA -0.184 53.696 54.000 -0.200 0.000 0.830 259 D CB -0.451 40.150 40.800 -0.332 0.000 1.065 259 D HN 0.146 nan 8.370 nan 0.000 0.486 260 N N 0.502 119.167 118.700 -0.059 0.000 2.623 260 N HA 0.247 4.988 4.740 0.002 0.000 0.256 260 N C -2.131 173.372 175.510 -0.012 0.000 1.045 260 N CA -1.987 51.044 53.050 -0.032 0.000 0.863 260 N CB 1.881 40.365 38.487 -0.006 0.000 1.182 260 N HN -0.133 nan 8.380 nan 0.000 0.523 261 P HA -0.146 nan 4.420 nan 0.000 0.215 261 P C 1.358 178.650 177.300 -0.013 0.000 1.157 261 P CA 1.475 64.572 63.100 -0.005 0.000 0.868 261 P CB 0.198 31.896 31.700 -0.004 0.000 0.788 262 S N -0.341 115.345 115.700 -0.022 0.000 2.383 262 S HA -0.211 4.260 4.470 0.002 0.000 0.229 262 S C 2.037 176.611 174.600 -0.043 0.000 1.030 262 S CA 1.564 59.746 58.200 -0.030 0.000 1.002 262 S CB -0.945 62.235 63.200 -0.033 0.000 0.829 262 S HN -0.008 nan 8.310 nan 0.000 0.467 263 K N 1.756 122.123 120.400 -0.056 0.000 2.057 263 K HA 0.181 4.503 4.320 0.002 0.000 0.206 263 K C 1.996 178.564 176.600 -0.052 0.000 1.050 263 K CA 1.233 57.465 56.287 -0.091 0.000 0.935 263 K CB -0.945 31.461 32.500 -0.158 0.000 0.715 263 K HN 0.497 nan 8.250 nan 0.000 0.439 264 L N 0.391 121.604 121.223 -0.017 0.000 2.083 264 L HA -0.165 4.176 4.340 0.002 0.000 0.209 264 L C 2.294 179.159 176.870 -0.009 0.000 1.083 264 L CA 0.812 55.653 54.840 0.002 0.000 0.752 264 L CB -0.618 41.454 42.059 0.021 0.000 0.899 264 L HN 0.207 nan 8.230 nan 0.000 0.433 265 L N 0.182 121.396 121.223 -0.015 0.000 2.017 265 L HA -0.242 4.099 4.340 0.002 0.000 0.208 265 L C 2.551 179.408 176.870 -0.021 0.000 1.073 265 L CA 1.970 56.801 54.840 -0.016 0.000 0.745 265 L CB -0.721 41.328 42.059 -0.016 0.000 0.894 265 L HN 0.348 nan 8.230 nan 0.000 0.432 266 E N -0.417 119.764 120.200 -0.031 0.000 2.051 266 E HA -0.197 4.154 4.350 0.002 0.000 0.192 266 E C 2.048 178.628 176.600 -0.033 0.000 0.991 266 E CA 2.218 58.597 56.400 -0.036 0.000 0.799 266 E CB -0.233 29.437 29.700 -0.050 0.000 0.748 266 E HN 0.507 nan 8.360 nan 0.000 0.449 267 V N -0.965 118.929 119.914 -0.034 0.000 2.759 267 V HA -0.062 4.059 4.120 0.002 0.000 0.256 267 V C 1.941 178.023 176.094 -0.019 0.000 1.080 267 V CA 1.734 64.019 62.300 -0.027 0.000 1.101 267 V CB -0.135 31.675 31.823 -0.022 0.000 0.698 267 V HN 0.089 nan 8.190 nan 0.000 0.477 268 S N 0.364 116.055 115.700 -0.016 0.000 2.527 268 S HA 0.154 4.625 4.470 0.002 0.000 0.222 268 S C 1.042 175.634 174.600 -0.014 0.000 0.985 268 S CA 0.482 58.674 58.200 -0.013 0.000 0.921 268 S CB -0.183 63.012 63.200 -0.008 0.000 0.772 268 S HN 0.672 nan 8.310 nan 0.000 0.529 269 S N 2.631 118.322 115.700 -0.016 0.000 2.513 269 S HA 0.281 4.752 4.470 0.002 0.000 0.276 269 S C -0.038 174.553 174.600 -0.015 0.000 1.254 269 S CA -0.502 57.689 58.200 -0.015 0.000 1.053 269 S CB 0.586 63.777 63.200 -0.015 0.000 0.958 269 S HN 0.319 nan 8.310 nan 0.000 0.491 270 D N 1.077 121.469 120.400 -0.013 0.000 2.718 270 D HA -0.143 4.498 4.640 0.002 0.000 0.242 270 D C 0.165 176.457 176.300 -0.014 0.000 1.123 270 D CA 0.308 54.301 54.000 -0.012 0.000 0.690 270 D CB -1.240 39.552 40.800 -0.012 0.000 1.059 270 D HN 0.611 nan 8.370 nan 0.000 0.429 271 L N -0.407 120.807 121.223 -0.015 0.000 2.509 271 L HA 0.245 4.586 4.340 0.002 0.000 0.222 271 L C 1.887 178.747 176.870 -0.018 0.000 1.123 271 L CA 0.770 55.599 54.840 -0.018 0.000 0.856 271 L CB -0.442 41.606 42.059 -0.019 0.000 0.985 271 L HN 0.597 nan 8.230 nan 0.000 0.456 272 G N 0.793 109.585 108.800 -0.013 0.000 2.593 272 G HA2 -0.345 3.616 3.960 0.002 0.000 0.237 272 G HA3 -0.345 3.616 3.960 0.002 0.000 0.237 272 G C -0.061 174.833 174.900 -0.010 0.000 1.312 272 G CA 0.131 45.224 45.100 -0.011 0.000 0.896 272 G HN 0.342 nan 8.290 nan 0.000 0.574 273 E N 0.000 120.195 120.200 -0.008 0.000 2.725 273 E HA 0.000 4.351 4.350 0.002 0.000 0.291 273 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 273 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 273 E HN 0.000 nan 8.360 nan 0.000 0.440