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 3o07_1_B 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 EVSSDLG 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 0.000 177.007 176.870 0.229 0.000 1.165 16 L CA 0.000 54.904 54.840 0.107 0.000 0.813 16 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 17 K N 1.864 122.376 120.400 0.186 0.000 2.472 17 K HA 0.300 4.621 4.320 0.002 0.000 0.280 17 K C 1.296 177.886 176.600 -0.016 0.000 1.028 17 K CA 1.418 57.765 56.287 0.101 0.000 1.045 17 K CB 0.402 32.949 32.500 0.078 0.000 0.902 17 K HN 0.277 nan 8.250 nan 0.000 0.478 18 G N 2.375 111.087 108.800 -0.146 0.000 2.159 18 G HA2 -0.216 3.745 3.960 0.002 0.000 0.256 18 G HA3 -0.216 3.745 3.960 0.002 0.000 0.256 18 G C 0.242 175.069 174.900 -0.121 0.000 0.977 18 G CA -0.072 44.946 45.100 -0.137 0.000 0.652 18 G HN 0.957 nan 8.290 nan 0.000 0.531 19 G N -1.586 107.144 108.800 -0.116 0.000 2.597 19 G HA2 0.754 4.715 3.960 0.002 0.000 0.317 19 G HA3 0.754 4.715 3.960 0.002 0.000 0.317 19 G C -0.697 174.147 174.900 -0.093 0.000 1.230 19 G CA -0.168 44.892 45.100 -0.067 0.000 0.996 19 G HN 0.933 nan 8.290 nan 0.000 0.490 20 V N 0.311 120.182 119.914 -0.071 0.000 2.495 20 V HA 0.442 4.563 4.120 0.002 0.000 0.298 20 V C -0.601 175.432 176.094 -0.102 0.000 1.031 20 V CA -0.488 61.762 62.300 -0.083 0.000 0.871 20 V CB 1.409 33.201 31.823 -0.052 0.000 0.988 20 V HN 0.525 nan 8.190 nan 0.000 0.432 21 I N 5.447 125.905 120.570 -0.186 0.000 2.354 21 I HA 0.508 4.679 4.170 0.002 0.000 0.292 21 I C 0.011 176.108 176.117 -0.033 0.000 0.989 21 I CA -0.029 61.153 61.300 -0.197 0.000 1.188 21 I CB 1.544 39.229 38.000 -0.526 0.000 1.342 21 I HN 0.446 nan 8.210 nan 0.000 0.457 22 M N 4.386 124.009 119.600 0.037 0.000 2.294 22 M HA 0.386 4.867 4.480 0.002 0.000 0.335 22 M C -1.049 175.341 176.300 0.149 0.000 1.079 22 M CA -0.920 54.448 55.300 0.114 0.000 0.982 22 M CB 1.499 34.180 32.600 0.135 0.000 1.651 22 M HN 0.364 nan 8.290 nan 0.000 0.437 23 D N 2.839 123.344 120.400 0.174 0.000 2.390 23 D HA 0.352 4.993 4.640 0.002 0.000 0.249 23 D C -0.594 175.789 176.300 0.139 0.000 1.144 23 D CA 0.193 54.279 54.000 0.143 0.000 0.880 23 D CB 0.980 41.859 40.800 0.131 0.000 1.182 23 D HN 0.412 nan 8.370 nan 0.000 0.451 24 V N 0.056 119.991 119.914 0.035 0.000 2.841 24 V HA 0.533 4.654 4.120 0.002 0.000 0.310 24 V C 0.465 176.493 176.094 -0.110 0.000 1.090 24 V CA -0.883 61.358 62.300 -0.097 0.000 0.930 24 V CB 1.718 33.485 31.823 -0.095 0.000 1.014 24 V HN 0.300 nan 8.190 nan 0.000 0.425 25 V N 0.225 120.031 119.914 -0.180 0.000 3.605 25 V HA 0.491 4.612 4.120 0.002 0.000 0.284 25 V C 0.616 176.639 176.094 -0.118 0.000 1.386 25 V CA 1.057 63.284 62.300 -0.121 0.000 1.053 25 V CB -0.273 31.491 31.823 -0.098 0.000 0.857 25 V HN 1.358 nan 8.190 nan 0.000 0.436 26 T N -4.339 110.123 114.554 -0.155 0.000 2.864 26 T HA 0.618 4.969 4.350 0.002 0.000 0.299 26 T C -2.483 172.154 174.700 -0.104 0.000 1.166 26 T CA -1.251 60.779 62.100 -0.116 0.000 1.007 26 T CB 1.729 70.527 68.868 -0.118 0.000 1.219 26 T HN -0.078 nan 8.240 nan 0.000 0.506 27 P HA -0.047 nan 4.420 nan 0.000 0.216 27 P C 1.439 178.710 177.300 -0.047 0.000 1.150 27 P CA 0.948 64.020 63.100 -0.048 0.000 0.837 27 P CB 0.157 31.838 31.700 -0.032 0.000 0.786 28 E N -0.291 119.876 120.200 -0.056 0.000 2.106 28 E HA -0.167 4.184 4.350 0.002 0.000 0.192 28 E C 2.078 178.645 176.600 -0.054 0.000 0.984 28 E CA 1.007 57.383 56.400 -0.040 0.000 0.806 28 E CB -0.517 29.166 29.700 -0.030 0.000 0.750 28 E HN 0.459 nan 8.360 nan 0.000 0.458 29 Q N 0.313 120.013 119.800 -0.165 0.000 2.096 29 Q HA -0.121 4.220 4.340 0.002 0.000 0.204 29 Q C 2.184 178.126 176.000 -0.097 0.000 0.982 29 Q CA 1.474 57.077 55.803 -0.334 0.000 0.850 29 Q CB -0.205 28.044 28.738 -0.815 0.000 0.901 29 Q HN 0.220 nan 8.270 nan 0.000 0.422 30 A N 1.403 124.181 122.820 -0.070 0.000 1.933 30 A HA -0.216 4.105 4.320 0.002 0.000 0.218 30 A C 1.907 179.515 177.584 0.041 0.000 1.175 30 A CA 1.500 53.539 52.037 0.003 0.000 0.628 30 A CB -0.272 18.720 19.000 -0.012 0.000 0.814 30 A HN 0.191 nan 8.150 nan 0.000 0.444 31 K N -0.608 119.811 120.400 0.030 0.000 2.097 31 K HA 0.018 4.339 4.320 0.002 0.000 0.205 31 K C 1.746 178.388 176.600 0.070 0.000 1.050 31 K CA 1.276 57.588 56.287 0.041 0.000 0.938 31 K CB -0.294 32.221 32.500 0.026 0.000 0.718 31 K HN 0.529 nan 8.250 nan 0.000 0.442 32 I N 1.028 121.666 120.570 0.113 0.000 2.226 32 I HA -0.282 3.889 4.170 0.002 0.000 0.245 32 I C 2.495 178.700 176.117 0.147 0.000 1.100 32 I CA 1.062 62.455 61.300 0.155 0.000 1.374 32 I CB -0.357 37.813 38.000 0.284 0.000 1.057 32 I HN 0.139 nan 8.210 nan 0.000 0.413 33 A N 0.274 123.214 122.820 0.200 0.000 1.883 33 A HA -0.300 4.021 4.320 0.002 0.000 0.217 33 A C 2.315 179.944 177.584 0.076 0.000 1.186 33 A CA 2.169 54.294 52.037 0.147 0.000 0.624 33 A CB -0.723 18.383 19.000 0.177 0.000 0.822 33 A HN 0.507 nan 8.150 nan 0.000 0.444 34 E N -0.270 119.969 120.200 0.065 0.000 2.077 34 E HA -0.209 4.142 4.350 0.002 0.000 0.193 34 E C 1.994 178.614 176.600 0.034 0.000 0.989 34 E CA 1.415 57.840 56.400 0.041 0.000 0.800 34 E CB -0.112 29.609 29.700 0.035 0.000 0.746 34 E HN 0.603 nan 8.360 nan 0.000 0.452 35 K N 0.089 120.512 120.400 0.039 0.000 2.148 35 K HA -0.091 4.230 4.320 0.002 0.000 0.204 35 K C 2.246 178.861 176.600 0.025 0.000 1.050 35 K CA 1.298 57.603 56.287 0.030 0.000 0.942 35 K CB -0.040 32.480 32.500 0.033 0.000 0.724 35 K HN 0.129 nan 8.250 nan 0.000 0.446 36 S N -0.856 114.859 115.700 0.026 0.000 2.522 36 S HA 0.047 4.518 4.470 0.002 0.000 0.227 36 S C 1.257 175.863 174.600 0.011 0.000 0.986 36 S CA 0.621 58.829 58.200 0.013 0.000 0.929 36 S CB 0.335 63.535 63.200 0.001 0.000 0.769 36 S HN 0.409 nan 8.310 nan 0.000 0.529 37 G N 0.475 109.284 108.800 0.015 0.000 2.138 37 G HA2 0.038 3.999 3.960 0.002 0.000 0.193 37 G HA3 0.038 3.999 3.960 0.002 0.000 0.193 37 G C 0.196 175.099 174.900 0.005 0.000 0.998 37 G CA -0.186 44.920 45.100 0.011 0.000 0.668 37 G HN 1.189 nan 8.290 nan 0.000 0.516 38 A N -0.836 121.989 122.820 0.009 0.000 2.483 38 A HA 0.481 4.802 4.320 0.002 0.000 0.238 38 A C 1.775 179.357 177.584 -0.002 0.000 1.070 38 A CA 0.882 52.920 52.037 0.002 0.000 0.770 38 A CB 0.408 19.417 19.000 0.016 0.000 1.008 38 A HN 1.388 nan 8.150 nan 0.000 0.497 39 C N 1.104 120.393 119.300 -0.017 0.000 2.485 39 C HA 0.515 4.976 4.460 0.002 0.000 0.277 39 C C 1.187 176.167 174.990 -0.016 0.000 1.376 39 C CA 1.153 60.162 59.018 -0.015 0.000 1.759 39 C CB -1.428 26.299 27.740 -0.021 0.000 1.970 39 C HN 1.196 nan 8.230 nan 0.000 0.509 40 A N -0.783 122.018 122.820 -0.032 0.000 2.601 40 A HA 0.592 4.913 4.320 0.002 0.000 0.291 40 A C -1.064 176.512 177.584 -0.012 0.000 1.075 40 A CA 0.230 52.252 52.037 -0.024 0.000 0.671 40 A CB 0.679 19.637 19.000 -0.070 0.000 1.277 40 A HN 0.907 nan 8.150 nan 0.000 0.417 41 V N -1.682 118.241 119.914 0.015 0.000 2.864 41 V HA 0.907 5.028 4.120 0.002 0.000 0.314 41 V C -0.379 175.741 176.094 0.044 0.000 1.073 41 V CA -0.775 61.546 62.300 0.036 0.000 0.956 41 V CB 1.687 33.535 31.823 0.042 0.000 1.023 41 V HN 1.298 nan 8.190 nan 0.000 0.435 42 M N 4.310 123.949 119.600 0.065 0.000 2.066 42 M HA 0.814 5.295 4.480 0.002 0.000 0.340 42 M C -0.097 176.227 176.300 0.040 0.000 1.053 42 M CA -0.366 54.976 55.300 0.070 0.000 0.983 42 M CB 0.512 33.184 32.600 0.119 0.000 1.520 42 M HN 1.185 nan 8.290 nan 0.000 0.428 43 A N 5.971 128.802 122.820 0.018 0.000 2.320 43 A HA 0.707 5.028 4.320 0.002 0.000 0.287 43 A C -1.206 176.372 177.584 -0.010 0.000 1.181 43 A CA -0.533 51.502 52.037 -0.003 0.000 0.831 43 A CB -0.169 18.825 19.000 -0.010 0.000 1.102 43 A HN 1.117 nan 8.150 nan 0.000 0.513 44 L N 0.132 121.345 121.223 -0.017 0.000 2.505 44 L HA 0.590 4.930 4.340 0.002 0.000 0.259 44 L C 0.339 177.193 176.870 -0.027 0.000 0.952 44 L CA -0.547 54.281 54.840 -0.020 0.000 0.840 44 L CB 1.451 43.504 42.059 -0.011 0.000 1.358 44 L HN 0.774 nan 8.230 nan 0.000 0.409 45 E N 0.595 120.779 120.200 -0.027 0.000 2.170 45 E HA 0.167 4.518 4.350 0.002 0.000 0.191 45 E C -0.171 176.415 176.600 -0.024 0.000 0.981 45 E CA 0.472 56.855 56.400 -0.029 0.000 0.830 45 E CB 0.224 29.908 29.700 -0.027 0.000 0.775 45 E HN 0.591 nan 8.360 nan 0.000 0.470 46 S N 0.367 116.056 115.700 -0.019 0.000 2.548 46 S HA 0.469 4.940 4.470 0.002 0.000 0.286 46 S C -0.368 174.229 174.600 -0.006 0.000 1.098 46 S CA -0.801 57.392 58.200 -0.012 0.000 0.930 46 S CB 1.654 64.848 63.200 -0.010 0.000 1.070 46 S HN 0.154 nan 8.310 nan 0.000 0.480 47 I N 3.245 123.815 120.570 0.001 0.000 2.363 47 I HA 0.227 4.398 4.170 0.002 0.000 0.292 47 I C -1.902 174.220 176.117 0.009 0.000 1.075 47 I CA -1.875 59.432 61.300 0.010 0.000 1.333 47 I CB 0.649 38.661 38.000 0.020 0.000 1.415 47 I HN 0.411 nan 8.210 nan 0.000 0.502 48 P HA 0.070 nan 4.420 nan 0.000 0.258 48 P C 0.619 177.925 177.300 0.010 0.000 1.403 48 P CA 0.246 63.348 63.100 0.004 0.000 0.826 48 P CB 0.353 32.051 31.700 -0.003 0.000 1.414 49 A N -0.935 121.894 122.820 0.015 0.000 2.211 49 A HA 0.084 4.405 4.320 0.002 0.000 0.208 49 A C 1.626 179.220 177.584 0.018 0.000 1.250 49 A CA 0.303 52.351 52.037 0.018 0.000 0.935 49 A CB -0.080 18.933 19.000 0.021 0.000 0.982 49 A HN -0.020 nan 8.150 nan 0.000 0.490 50 D N 0.754 121.164 120.400 0.016 0.000 2.120 50 D HA -0.102 4.539 4.640 0.002 0.000 0.202 50 D C 2.086 178.394 176.300 0.013 0.000 0.972 50 D CA 1.926 55.935 54.000 0.015 0.000 0.837 50 D CB -0.355 40.453 40.800 0.014 0.000 0.989 50 D HN 0.658 nan 8.370 nan 0.000 0.469 51 M N -0.714 118.893 119.600 0.012 0.000 2.541 51 M HA 0.239 4.720 4.480 0.002 0.000 0.252 51 M C 1.935 178.243 176.300 0.014 0.000 1.125 51 M CA 0.530 55.836 55.300 0.011 0.000 1.091 51 M CB 0.166 32.771 32.600 0.008 0.000 1.420 51 M HN -0.211 nan 8.290 nan 0.000 0.486 52 R N 1.926 122.436 120.500 0.016 0.000 2.189 52 R HA -0.004 4.337 4.340 0.002 0.000 0.223 52 R C 1.147 177.461 176.300 0.022 0.000 1.092 52 R CA 1.103 57.215 56.100 0.021 0.000 0.989 52 R CB 0.122 30.435 30.300 0.022 0.000 0.876 52 R HN 0.410 nan 8.270 nan 0.000 0.457 53 K N -0.624 119.788 120.400 0.019 0.000 2.437 53 K HA 0.136 4.457 4.320 0.002 0.000 0.198 53 K C 0.598 177.207 176.600 0.015 0.000 1.024 53 K CA 0.062 56.360 56.287 0.018 0.000 1.148 53 K CB 0.851 33.361 32.500 0.016 0.000 0.860 53 K HN 0.030 nan 8.250 nan 0.000 0.515 54 S N -0.596 115.113 115.700 0.015 0.000 2.540 54 S HA 0.139 4.610 4.470 0.002 0.000 0.222 54 S C 1.205 175.813 174.600 0.014 0.000 1.008 54 S CA 0.334 58.542 58.200 0.013 0.000 0.939 54 S CB 1.113 64.320 63.200 0.011 0.000 0.865 54 S HN 0.547 nan 8.310 nan 0.000 0.499 55 G N 2.103 110.914 108.800 0.018 0.000 2.175 55 G HA2 -0.227 3.734 3.960 0.002 0.000 0.244 55 G HA3 -0.227 3.734 3.960 0.002 0.000 0.244 55 G C 0.029 174.942 174.900 0.022 0.000 0.982 55 G CA -0.198 44.914 45.100 0.021 0.000 0.641 55 G HN 0.359 nan 8.290 nan 0.000 0.527 56 K N 0.394 120.805 120.400 0.019 0.000 2.276 56 K HA 0.452 4.773 4.320 0.002 0.000 0.259 56 K C 0.622 177.235 176.600 0.021 0.000 1.001 56 K CA -0.341 55.956 56.287 0.017 0.000 0.927 56 K CB 1.432 33.938 32.500 0.011 0.000 0.969 56 K HN 0.116 nan 8.250 nan 0.000 0.490 57 V N 1.555 121.481 119.914 0.020 0.000 2.461 57 V HA 0.028 4.149 4.120 0.002 0.000 0.275 57 V C 0.242 176.342 176.094 0.009 0.000 1.047 57 V CA -0.706 61.607 62.300 0.021 0.000 0.955 57 V CB 1.143 32.980 31.823 0.024 0.000 0.988 57 V HN 0.774 nan 8.190 nan 0.000 0.471 58 C N 7.718 127.020 119.300 0.004 0.000 2.281 58 C HA 0.684 5.145 4.460 0.002 0.000 0.325 58 C C 0.470 175.447 174.990 -0.022 0.000 1.282 58 C CA -0.659 58.354 59.018 -0.009 0.000 1.640 58 C CB -0.217 27.518 27.740 -0.009 0.000 2.288 58 C HN 1.015 nan 8.230 nan 0.000 0.507 59 R N 3.728 124.209 120.500 -0.032 0.000 3.029 59 R HA 0.495 4.836 4.340 0.002 0.000 0.239 59 R C -0.228 176.030 176.300 -0.070 0.000 1.351 59 R CA -1.073 54.994 56.100 -0.055 0.000 1.052 59 R CB 0.847 31.114 30.300 -0.056 0.000 1.354 59 R HN 0.776 nan 8.270 nan 0.000 0.499 60 M N 1.459 120.995 119.600 -0.107 0.000 2.235 60 M HA -0.018 4.463 4.480 0.002 0.000 0.336 60 M C -0.542 175.714 176.300 -0.073 0.000 1.146 60 M CA 0.959 56.198 55.300 -0.102 0.000 1.018 60 M CB 0.545 33.058 32.600 -0.146 0.000 1.694 60 M HN 0.519 nan 8.290 nan 0.000 0.451 61 S N 3.001 118.666 115.700 -0.058 0.000 2.593 61 S HA 0.058 4.529 4.470 0.002 0.000 0.269 61 S C -0.288 174.285 174.600 -0.044 0.000 1.334 61 S CA -0.676 57.497 58.200 -0.045 0.000 1.015 61 S CB 0.605 63.782 63.200 -0.038 0.000 0.912 61 S HN 0.752 nan 8.310 nan 0.000 0.541 62 D N 1.440 121.819 120.400 -0.036 0.000 2.450 62 D HA 0.074 4.715 4.640 0.002 0.000 0.247 62 D C -1.617 174.665 176.300 -0.030 0.000 1.162 62 D CA -1.547 52.434 54.000 -0.032 0.000 0.879 62 D CB 1.014 41.798 40.800 -0.026 0.000 1.163 62 D HN 0.083 nan 8.370 nan 0.000 0.472 63 P HA -0.166 nan 4.420 nan 0.000 0.218 63 P C 1.255 178.543 177.300 -0.020 0.000 1.146 63 P CA 1.158 64.243 63.100 -0.024 0.000 0.813 63 P CB 0.229 31.916 31.700 -0.021 0.000 0.778 64 K N 0.196 120.585 120.400 -0.019 0.000 2.026 64 K HA -0.177 4.144 4.320 0.002 0.000 0.208 64 K C 1.954 178.543 176.600 -0.019 0.000 1.048 64 K CA 2.072 58.349 56.287 -0.017 0.000 0.929 64 K CB -0.410 32.081 32.500 -0.015 0.000 0.713 64 K HN 0.045 nan 8.250 nan 0.000 0.439 65 M N -0.075 119.512 119.600 -0.022 0.000 2.229 65 M HA -0.025 4.456 4.480 0.002 0.000 0.264 65 M C 1.592 177.877 176.300 -0.025 0.000 1.063 65 M CA 1.580 56.865 55.300 -0.025 0.000 1.114 65 M CB -0.398 32.185 32.600 -0.027 0.000 1.387 65 M HN 0.087 nan 8.290 nan 0.000 0.420 66 I N 0.168 120.723 120.570 -0.024 0.000 2.252 66 I HA -0.193 3.978 4.170 0.002 0.000 0.245 66 I C 2.491 178.597 176.117 -0.018 0.000 1.102 66 I CA 1.328 62.615 61.300 -0.022 0.000 1.385 66 I CB -0.592 37.394 38.000 -0.025 0.000 1.064 66 I HN 0.323 nan 8.210 nan 0.000 0.414 67 K N 1.277 121.666 120.400 -0.017 0.000 2.097 67 K HA -0.190 4.131 4.320 0.002 0.000 0.206 67 K C 1.594 178.186 176.600 -0.013 0.000 1.049 67 K CA 1.648 57.927 56.287 -0.014 0.000 0.933 67 K CB -0.292 32.201 32.500 -0.013 0.000 0.717 67 K HN 0.194 nan 8.250 nan 0.000 0.442 68 D N 0.130 120.521 120.400 -0.016 0.000 2.144 68 D HA -0.138 4.503 4.640 0.002 0.000 0.199 68 D C 1.881 178.171 176.300 -0.017 0.000 0.984 68 D CA 1.193 55.183 54.000 -0.016 0.000 0.834 68 D CB -0.059 40.730 40.800 -0.019 0.000 0.955 68 D HN 0.294 nan 8.370 nan 0.000 0.465 69 I N 0.202 120.760 120.570 -0.019 0.000 2.286 69 I HA -0.197 3.974 4.170 0.002 0.000 0.245 69 I C 2.392 178.503 176.117 -0.009 0.000 1.104 69 I CA 0.627 61.916 61.300 -0.017 0.000 1.397 69 I CB -0.100 37.887 38.000 -0.021 0.000 1.072 69 I HN -0.079 nan 8.210 nan 0.000 0.417 70 M N 0.225 119.820 119.600 -0.008 0.000 2.202 70 M HA -0.202 4.279 4.480 0.002 0.000 0.262 70 M C 1.484 177.782 176.300 -0.003 0.000 1.063 70 M CA 1.550 56.847 55.300 -0.004 0.000 1.097 70 M CB -0.414 32.182 32.600 -0.007 0.000 1.382 70 M HN 0.214 nan 8.290 nan 0.000 0.413 71 N N -0.364 118.332 118.700 -0.006 0.000 2.461 71 N HA -0.016 4.725 4.740 0.002 0.000 0.188 71 N C 1.545 177.053 175.510 -0.003 0.000 1.134 71 N CA 1.135 54.182 53.050 -0.004 0.000 0.878 71 N CB -0.028 38.456 38.487 -0.006 0.000 0.972 71 N HN 0.389 nan 8.380 nan 0.000 0.456 72 S N -1.216 114.482 115.700 -0.003 0.000 2.502 72 S HA 0.146 4.617 4.470 0.002 0.000 0.215 72 S C 0.652 175.254 174.600 0.003 0.000 1.009 72 S CA -0.263 57.936 58.200 -0.002 0.000 0.908 72 S CB -0.052 63.144 63.200 -0.007 0.000 0.801 72 S HN -0.022 nan 8.310 nan 0.000 0.505 73 V N -2.030 117.888 119.914 0.006 0.000 3.130 73 V HA 0.746 4.867 4.120 0.002 0.000 0.310 73 V C 0.011 176.112 176.094 0.011 0.000 1.158 73 V CA -0.651 61.655 62.300 0.011 0.000 1.029 73 V CB 1.614 33.446 31.823 0.016 0.000 1.057 73 V HN 0.021 nan 8.190 nan 0.000 0.436 74 S N 1.792 117.500 115.700 0.013 0.000 2.568 74 S HA 0.441 4.912 4.470 0.002 0.000 0.232 74 S C 0.380 174.991 174.600 0.017 0.000 0.975 74 S CA -0.054 58.154 58.200 0.013 0.000 0.949 74 S CB -0.675 62.532 63.200 0.012 0.000 0.829 74 S HN 0.787 nan 8.310 nan 0.000 0.479 75 I N -1.203 119.379 120.570 0.021 0.000 2.793 75 I HA 0.614 4.785 4.170 0.002 0.000 0.313 75 I C -3.034 173.105 176.117 0.035 0.000 0.998 75 I CA -3.140 58.176 61.300 0.027 0.000 1.140 75 I CB 0.448 38.463 38.000 0.025 0.000 1.327 75 I HN -0.260 nan 8.210 nan 0.000 0.491 76 P HA 0.125 nan 4.420 nan 0.000 0.267 76 P C -0.859 176.487 177.300 0.077 0.000 1.200 76 P CA -0.068 63.082 63.100 0.083 0.000 0.772 76 P CB 0.710 32.512 31.700 0.170 0.000 0.855 77 V N 3.838 123.798 119.914 0.077 0.000 2.540 77 V HA 0.437 4.558 4.120 0.002 0.000 0.302 77 V C 0.203 176.348 176.094 0.086 0.000 1.035 77 V CA -0.405 61.930 62.300 0.059 0.000 0.873 77 V CB 1.518 33.357 31.823 0.026 0.000 0.992 77 V HN 0.479 nan 8.190 nan 0.000 0.428 78 M N 3.307 122.954 119.600 0.078 0.000 2.644 78 M HA 0.898 5.379 4.480 0.002 0.000 0.316 78 M C -0.279 176.036 176.300 0.025 0.000 1.200 78 M CA -0.605 54.742 55.300 0.078 0.000 0.944 78 M CB 2.272 34.925 32.600 0.089 0.000 1.691 78 M HN 0.722 nan 8.290 nan 0.000 0.471 79 A N 1.287 124.101 122.820 -0.010 0.000 2.556 79 A HA 0.735 5.056 4.320 0.002 0.000 0.294 79 A C -1.403 176.148 177.584 -0.055 0.000 1.091 79 A CA -0.943 51.075 52.037 -0.032 0.000 0.704 79 A CB 1.715 20.688 19.000 -0.045 0.000 1.300 79 A HN 0.800 nan 8.150 nan 0.000 0.406 80 K N 0.334 120.704 120.400 -0.050 0.000 2.110 80 K HA 0.640 4.961 4.320 0.002 0.000 0.263 80 K C -0.437 176.124 176.600 -0.065 0.000 0.975 80 K CA -0.631 55.622 56.287 -0.055 0.000 0.895 80 K CB 1.910 34.382 32.500 -0.046 0.000 1.060 80 K HN 0.778 nan 8.250 nan 0.000 0.448 81 V N -1.122 118.760 119.914 -0.053 0.000 3.001 81 V HA 0.533 4.654 4.120 0.002 0.000 0.314 81 V C -0.408 175.662 176.094 -0.040 0.000 1.099 81 V CA -1.377 60.890 62.300 -0.054 0.000 0.989 81 V CB 1.706 33.511 31.823 -0.030 0.000 1.040 81 V HN 0.676 nan 8.190 nan 0.000 0.434 82 R N 1.509 121.980 120.500 -0.048 0.000 2.643 82 R HA 0.456 4.797 4.340 0.002 0.000 0.270 82 R C -0.160 176.104 176.300 -0.059 0.000 1.061 82 R CA -0.349 55.720 56.100 -0.050 0.000 1.107 82 R CB 0.566 30.857 30.300 -0.016 0.000 0.999 82 R HN 0.709 nan 8.270 nan 0.000 0.460 83 I N 2.251 122.722 120.570 -0.165 0.000 2.828 83 I HA -0.171 4.000 4.170 0.002 0.000 0.292 83 I C 1.447 177.427 176.117 -0.229 0.000 1.206 83 I CA 1.461 62.596 61.300 -0.275 0.000 1.420 83 I CB 0.279 37.978 38.000 -0.503 0.000 1.368 83 I HN 1.021 nan 8.210 nan 0.000 0.556 84 G N 4.377 113.096 108.800 -0.134 0.000 2.179 84 G HA2 -0.304 3.657 3.960 0.002 0.000 0.260 84 G HA3 -0.304 3.657 3.960 0.002 0.000 0.260 84 G C 0.495 175.431 174.900 0.059 0.000 0.977 84 G CA -0.179 44.918 45.100 -0.004 0.000 0.641 84 G HN 0.752 nan 8.290 nan 0.000 0.533 85 H N 1.076 120.114 119.070 -0.053 0.000 2.923 85 H HA 0.371 4.928 4.556 0.001 0.000 0.251 85 H C 1.681 176.976 175.328 -0.056 0.000 1.741 85 H CA -0.463 55.505 56.048 -0.132 0.000 1.387 85 H CB -0.869 28.821 29.762 -0.121 0.000 1.740 85 H HN 0.432 nan 8.280 nan 0.000 0.544 86 F N 1.218 121.300 119.950 0.220 0.000 2.365 86 F HA -0.084 4.444 4.527 0.002 0.000 0.300 86 F C 1.518 177.523 175.800 0.342 0.000 1.090 86 F CA 0.218 58.387 58.000 0.281 0.000 1.408 86 F CB -0.839 38.309 39.000 0.247 0.000 1.060 86 F HN 0.141 nan 8.300 nan 0.000 0.534 87 V N 0.820 120.809 119.914 0.126 0.000 2.407 87 V HA -0.175 3.946 4.120 0.002 0.000 0.245 87 V C 2.364 178.544 176.094 0.142 0.000 1.041 87 V CA 1.794 64.202 62.300 0.180 0.000 1.040 87 V CB -0.636 31.232 31.823 0.075 0.000 0.671 87 V HN 0.323 nan 8.190 nan 0.000 0.455 88 E N 0.606 120.818 120.200 0.020 0.000 2.097 88 E HA -0.275 4.076 4.350 0.002 0.000 0.196 88 E C 2.308 178.911 176.600 0.004 0.000 1.000 88 E CA 1.548 57.855 56.400 -0.155 0.000 0.804 88 E CB -0.306 29.150 29.700 -0.407 0.000 0.740 88 E HN 0.606 nan 8.360 nan 0.000 0.454 89 A N 1.006 123.891 122.820 0.108 0.000 1.930 89 A HA -0.239 4.082 4.320 0.002 0.000 0.217 89 A C 2.026 179.778 177.584 0.279 0.000 1.175 89 A CA 1.339 53.432 52.037 0.094 0.000 0.627 89 A CB -0.392 18.607 19.000 -0.002 0.000 0.815 89 A HN 0.183 nan 8.150 nan 0.000 0.443 90 Q N -0.495 119.575 119.800 0.451 0.000 2.096 90 Q HA -0.127 4.214 4.340 0.002 0.000 0.204 90 Q C 1.975 178.095 176.000 0.200 0.000 0.982 90 Q CA 1.638 57.681 55.803 0.400 0.000 0.850 90 Q CB -0.336 28.576 28.738 0.291 0.000 0.901 90 Q HN 0.746 nan 8.270 nan 0.000 0.422 91 I N 0.208 120.852 120.570 0.124 0.000 2.202 91 I HA -0.257 3.914 4.170 0.002 0.000 0.242 91 I C 1.945 178.083 176.117 0.035 0.000 1.091 91 I CA 0.712 62.046 61.300 0.056 0.000 1.368 91 I CB -0.171 37.839 38.000 0.016 0.000 1.058 91 I HN 0.240 nan 8.210 nan 0.000 0.410 92 I N 0.606 121.188 120.570 0.019 0.000 2.315 92 I HA -0.259 3.912 4.170 0.002 0.000 0.248 92 I C 2.514 178.625 176.117 -0.010 0.000 1.117 92 I CA 1.487 62.775 61.300 -0.020 0.000 1.404 92 I CB -1.237 36.722 38.000 -0.069 0.000 1.071 92 I HN 0.391 nan 8.210 nan 0.000 0.419 93 E N 1.280 121.505 120.200 0.042 0.000 2.077 93 E HA -0.207 4.144 4.350 0.002 0.000 0.193 93 E C 2.269 178.902 176.600 0.055 0.000 0.989 93 E CA 1.454 57.898 56.400 0.073 0.000 0.800 93 E CB 0.059 29.901 29.700 0.235 0.000 0.746 93 E HN 0.408 nan 8.360 nan 0.000 0.452 94 A N 0.831 123.688 122.820 0.062 0.000 2.019 94 A HA -0.139 4.182 4.320 0.002 0.000 0.219 94 A C 2.054 179.648 177.584 0.016 0.000 1.164 94 A CA 0.961 53.021 52.037 0.038 0.000 0.644 94 A CB -0.442 18.582 19.000 0.040 0.000 0.805 94 A HN 0.382 nan 8.150 nan 0.000 0.449 95 L N -0.469 120.758 121.223 0.008 0.000 2.376 95 L HA 0.030 4.371 4.340 0.002 0.000 0.219 95 L C 0.492 177.355 176.870 -0.012 0.000 1.133 95 L CA 1.494 56.331 54.840 -0.005 0.000 0.816 95 L CB -0.589 41.463 42.059 -0.012 0.000 0.933 95 L HN 0.573 nan 8.230 nan 0.000 0.449 96 E N -0.630 119.561 120.200 -0.014 0.000 2.596 96 E HA -0.167 4.184 4.350 0.002 0.000 0.272 96 E C 0.242 176.818 176.600 -0.039 0.000 1.039 96 E CA 0.449 56.834 56.400 -0.025 0.000 0.804 96 E CB -2.464 27.224 29.700 -0.019 0.000 1.373 96 E HN 0.443 nan 8.360 nan 0.000 0.404 97 V N -2.332 117.553 119.914 -0.048 0.000 3.237 97 V HA 0.032 4.153 4.120 0.002 0.000 0.305 97 V C 1.322 177.361 176.094 -0.091 0.000 1.096 97 V CA 0.426 62.694 62.300 -0.054 0.000 1.130 97 V CB 1.047 32.837 31.823 -0.055 0.000 1.048 97 V HN 0.070 nan 8.190 nan 0.000 0.484 98 D N 0.237 120.589 120.400 -0.080 0.000 2.213 98 D HA 0.112 4.753 4.640 0.002 0.000 0.205 98 D C -0.264 175.760 176.300 -0.460 0.000 0.961 98 D CA 1.709 55.584 54.000 -0.207 0.000 0.853 98 D CB 0.236 40.987 40.800 -0.082 0.000 0.967 98 D HN 0.714 nan 8.370 nan 0.000 0.496 99 Y N -0.709 119.522 120.300 -0.114 0.000 2.571 99 Y HA 0.432 4.983 4.550 0.002 0.000 0.341 99 Y C -0.393 175.362 175.900 -0.242 0.000 1.076 99 Y CA -0.890 57.111 58.100 -0.166 0.000 1.029 99 Y CB 1.962 40.358 38.460 -0.107 0.000 1.308 99 Y HN -0.334 nan 8.280 nan 0.000 0.461 100 I N 2.008 122.422 120.570 -0.260 0.000 2.433 100 I HA 0.264 4.435 4.170 0.002 0.000 0.292 100 I C -1.118 174.850 176.117 -0.250 0.000 1.001 100 I CA -0.711 60.344 61.300 -0.409 0.000 1.119 100 I CB 1.694 39.130 38.000 -0.940 0.000 1.289 100 I HN 0.538 nan 8.210 nan 0.000 0.438 101 D N 6.305 126.640 120.400 -0.109 0.000 2.373 101 D HA 0.073 4.714 4.640 0.002 0.000 0.227 101 D C -0.265 176.040 176.300 0.009 0.000 1.091 101 D CA -0.255 53.723 54.000 -0.037 0.000 0.840 101 D CB 1.046 41.804 40.800 -0.070 0.000 1.060 101 D HN 0.487 nan 8.370 nan 0.000 0.502 102 E N 2.954 123.223 120.200 0.114 0.000 2.003 102 E HA 0.165 4.516 4.350 0.002 0.000 0.279 102 E C -1.034 175.582 176.600 0.028 0.000 1.132 102 E CA -0.222 56.245 56.400 0.110 0.000 0.888 102 E CB 0.331 30.147 29.700 0.194 0.000 1.056 102 E HN 0.190 nan 8.360 nan 0.000 0.399 103 S N 3.601 119.287 115.700 -0.024 0.000 2.449 103 S HA 0.063 4.534 4.470 0.002 0.000 0.310 103 S C 0.878 175.435 174.600 -0.072 0.000 1.096 103 S CA -0.792 57.376 58.200 -0.054 0.000 1.095 103 S CB 1.214 64.376 63.200 -0.064 0.000 1.007 103 S HN 0.668 nan 8.310 nan 0.000 0.474 104 E N 4.541 124.702 120.200 -0.065 0.000 2.478 104 E HA -0.054 4.297 4.350 0.002 0.000 0.198 104 E C 1.154 177.720 176.600 -0.056 0.000 1.046 104 E CA 0.784 57.139 56.400 -0.076 0.000 0.870 104 E CB -0.349 29.325 29.700 -0.043 0.000 0.818 104 E HN 0.488 nan 8.360 nan 0.000 0.527 105 V N 1.331 121.217 119.914 -0.047 0.000 2.719 105 V HA -0.028 4.093 4.120 0.002 0.000 0.252 105 V C 1.797 177.874 176.094 -0.029 0.000 1.065 105 V CA 0.693 62.976 62.300 -0.028 0.000 1.086 105 V CB -0.457 31.350 31.823 -0.025 0.000 0.700 105 V HN 0.157 nan 8.190 nan 0.000 0.467 106 L N -0.026 121.168 121.223 -0.047 0.000 2.475 106 L HA 0.237 4.578 4.340 0.002 0.000 0.253 106 L C 0.627 177.460 176.870 -0.062 0.000 1.198 106 L CA -0.126 54.686 54.840 -0.048 0.000 0.814 106 L CB 0.205 42.230 42.059 -0.056 0.000 1.134 106 L HN 0.059 nan 8.230 nan 0.000 0.478 107 T N 1.901 116.429 114.554 -0.044 0.000 2.752 107 T HA 0.181 4.532 4.350 0.002 0.000 0.295 107 T C -2.280 172.348 174.700 -0.120 0.000 0.923 107 T CA -0.915 61.162 62.100 -0.038 0.000 1.112 107 T CB 0.444 69.321 68.868 0.016 0.000 0.884 107 T HN 0.291 nan 8.240 nan 0.000 0.525 108 P HA 0.132 nan 4.420 nan 0.000 0.264 108 P C 0.170 177.269 177.300 -0.335 0.000 1.183 108 P CA -0.055 62.737 63.100 -0.513 0.000 0.763 108 P CB 0.512 31.454 31.700 -1.262 0.000 0.807 109 A N 2.322 124.993 122.820 -0.248 0.000 2.044 109 A HA 0.063 4.384 4.320 0.002 0.000 0.213 109 A C 0.626 178.129 177.584 -0.135 0.000 1.169 109 A CA 0.954 52.909 52.037 -0.136 0.000 0.724 109 A CB -0.041 18.900 19.000 -0.099 0.000 0.840 109 A HN 0.489 nan 8.150 nan 0.000 0.463 110 D N -2.040 118.239 120.400 -0.203 0.000 2.575 110 D HA 0.280 4.921 4.640 0.002 0.000 0.250 110 D C -0.709 175.503 176.300 -0.147 0.000 1.279 110 D CA -0.593 53.360 54.000 -0.079 0.000 0.925 110 D CB 0.504 41.305 40.800 0.001 0.000 1.261 110 D HN 0.276 nan 8.370 nan 0.000 0.567 111 W N 2.283 123.557 121.300 -0.043 0.000 3.180 111 W HA 0.066 4.727 4.660 0.001 0.000 0.254 111 W C 1.668 178.147 176.519 -0.067 0.000 1.318 111 W CA 0.131 57.445 57.345 -0.052 0.000 1.608 111 W CB 0.672 30.110 29.460 -0.036 0.000 1.124 111 W HN 0.326 nan 8.180 nan 0.000 0.694 112 T N -2.738 111.853 114.554 0.061 0.000 3.056 112 T HA 0.086 4.437 4.350 0.002 0.000 0.243 112 T C 0.050 174.588 174.700 -0.270 0.000 0.995 112 T CA 0.439 62.456 62.100 -0.137 0.000 1.091 112 T CB 0.091 68.804 68.868 -0.260 0.000 0.990 112 T HN -0.202 nan 8.240 nan 0.000 0.464 113 H N 1.458 120.573 119.070 0.074 0.000 2.505 113 H HA 0.404 4.961 4.556 0.002 0.000 0.338 113 H C -0.307 175.059 175.328 0.062 0.000 1.057 113 H CA -0.490 55.611 56.048 0.088 0.000 1.202 113 H CB 0.916 30.721 29.762 0.072 0.000 1.466 113 H HN 0.314 nan 8.280 nan 0.000 0.499 114 H N 1.850 120.976 119.070 0.095 0.000 2.581 114 H HA 0.190 4.747 4.556 0.002 0.000 0.369 114 H C 0.761 176.118 175.328 0.048 0.000 1.351 114 H CA -0.437 55.632 56.048 0.034 0.000 1.434 114 H CB 1.636 31.385 29.762 -0.022 0.000 1.558 114 H HN 0.425 nan 8.280 nan 0.000 0.608 115 I N 1.283 121.925 120.570 0.120 0.000 2.752 115 I HA -0.106 4.065 4.170 0.002 0.000 0.287 115 I C 0.691 176.793 176.117 -0.026 0.000 1.188 115 I CA 0.580 61.919 61.300 0.065 0.000 1.427 115 I CB 0.286 38.263 38.000 -0.038 0.000 1.365 115 I HN 0.397 nan 8.210 nan 0.000 0.585 116 E N 6.540 126.739 120.200 -0.000 0.000 1.791 116 E HA -0.001 4.350 4.350 0.002 0.000 0.263 116 E C 0.459 177.069 176.600 0.017 0.000 1.213 116 E CA -0.022 56.361 56.400 -0.028 0.000 0.991 116 E CB 0.254 29.913 29.700 -0.068 0.000 1.068 116 E HN 0.433 nan 8.360 nan 0.000 0.417 117 K N 1.270 121.578 120.400 -0.154 0.000 2.288 117 K HA -0.107 4.214 4.320 0.002 0.000 0.201 117 K C 0.966 177.605 176.600 0.064 0.000 1.048 117 K CA 0.574 56.674 56.287 -0.311 0.000 0.956 117 K CB 0.207 32.273 32.500 -0.723 0.000 0.746 117 K HN 0.233 nan 8.250 nan 0.000 0.461 118 D N 1.289 121.715 120.400 0.044 0.000 2.218 118 D HA -0.116 4.525 4.640 0.002 0.000 0.204 118 D C 1.045 177.397 176.300 0.086 0.000 0.976 118 D CA 1.106 55.145 54.000 0.065 0.000 0.853 118 D CB 0.108 40.916 40.800 0.015 0.000 0.939 118 D HN 0.132 nan 8.370 nan 0.000 0.481 119 K N -0.668 119.777 120.400 0.075 0.000 2.551 119 K HA 0.048 4.369 4.320 0.002 0.000 0.192 119 K C -0.050 176.426 176.600 -0.207 0.000 1.027 119 K CA 0.106 56.337 56.287 -0.093 0.000 1.059 119 K CB 0.185 32.551 32.500 -0.223 0.000 0.831 119 K HN 0.119 nan 8.250 nan 0.000 0.508 120 F N 0.007 120.006 119.950 0.081 0.000 2.556 120 F HA 0.261 4.789 4.527 0.002 0.000 0.327 120 F C 1.329 177.192 175.800 0.104 0.000 1.059 120 F CA -1.036 57.047 58.000 0.137 0.000 0.953 120 F CB 1.425 40.614 39.000 0.315 0.000 1.227 120 F HN -0.384 nan 8.300 nan 0.000 0.478 121 K N 0.566 121.119 120.400 0.255 0.000 2.128 121 K HA 0.088 4.409 4.320 0.002 0.000 0.202 121 K C 0.343 177.013 176.600 0.117 0.000 1.050 121 K CA 0.523 56.893 56.287 0.139 0.000 0.966 121 K CB 0.192 32.736 32.500 0.073 0.000 0.759 121 K HN 0.373 nan 8.250 nan 0.000 0.454 122 V N 5.005 124.990 119.914 0.119 0.000 2.655 122 V HA 0.059 4.180 4.120 0.002 0.000 0.300 122 V C -2.235 173.852 176.094 -0.012 0.000 1.044 122 V CA -1.584 60.699 62.300 -0.028 0.000 1.095 122 V CB 0.751 32.506 31.823 -0.113 0.000 0.952 122 V HN 0.107 nan 8.190 nan 0.000 0.485 123 P HA 0.271 nan 4.420 nan 0.000 0.274 123 P C -1.193 176.122 177.300 0.025 0.000 1.231 123 P CA -0.035 63.099 63.100 0.057 0.000 0.790 123 P CB 0.567 32.291 31.700 0.041 0.000 0.951 124 F N 0.364 120.344 119.950 0.051 0.000 2.480 124 F HA 0.396 4.924 4.527 0.001 0.000 0.329 124 F C 0.481 176.303 175.800 0.037 0.000 1.091 124 F CA -0.883 57.132 58.000 0.024 0.000 0.972 124 F CB 2.074 41.056 39.000 -0.030 0.000 1.150 124 F HN 0.026 nan 8.300 nan 0.000 0.467 125 V N 3.464 123.478 119.914 0.167 0.000 2.483 125 V HA 0.640 4.761 4.120 0.002 0.000 0.295 125 V C -1.050 175.081 176.094 0.061 0.000 1.035 125 V CA -0.407 61.934 62.300 0.069 0.000 0.896 125 V CB 1.094 32.906 31.823 -0.019 0.000 0.986 125 V HN 0.905 nan 8.190 nan 0.000 0.447 126 C N 4.329 123.642 119.300 0.022 0.000 2.802 126 C HA 0.838 5.299 4.460 0.002 0.000 0.307 126 C C 0.687 175.653 174.990 -0.041 0.000 1.222 126 C CA -0.590 58.429 59.018 0.002 0.000 1.580 126 C CB 1.387 29.131 27.740 0.006 0.000 2.119 126 C HN 1.133 nan 8.230 nan 0.000 0.479 127 G N 0.613 109.384 108.800 -0.047 0.000 2.476 127 G HA2 0.677 4.638 3.960 0.002 0.000 0.286 127 G HA3 0.677 4.638 3.960 0.002 0.000 0.286 127 G C -0.770 174.093 174.900 -0.061 0.000 1.177 127 G CA 0.074 45.141 45.100 -0.056 0.000 0.870 127 G HN 1.382 nan 8.290 nan 0.000 0.528 128 A N 0.878 123.653 122.820 -0.075 0.000 2.547 128 A HA 0.653 4.974 4.320 0.002 0.000 0.297 128 A C 0.274 177.732 177.584 -0.211 0.000 1.056 128 A CA -0.541 51.429 52.037 -0.112 0.000 0.688 128 A CB 1.488 20.445 19.000 -0.072 0.000 1.282 128 A HN 0.842 nan 8.150 nan 0.000 0.400 129 K N 0.160 120.374 120.400 -0.308 0.000 2.373 129 K HA 0.346 4.667 4.320 0.002 0.000 0.200 129 K C -0.329 176.146 176.600 -0.209 0.000 1.054 129 K CA 0.693 56.646 56.287 -0.557 0.000 1.065 129 K CB 0.280 32.264 32.500 -0.861 0.000 0.886 129 K HN 0.687 nan 8.250 nan 0.000 0.546 130 D N -0.844 119.489 120.400 -0.112 0.000 2.677 130 D HA 0.017 4.658 4.640 0.002 0.000 0.298 130 D C 0.398 176.678 176.300 -0.033 0.000 1.250 130 D CA -0.896 53.078 54.000 -0.044 0.000 0.888 130 D CB 0.487 41.268 40.800 -0.031 0.000 1.397 130 D HN -0.101 nan 8.370 nan 0.000 0.461 131 L N 0.631 121.845 121.223 -0.016 0.000 2.056 131 L HA 0.223 4.564 4.340 0.002 0.000 0.207 131 L C 2.116 178.974 176.870 -0.021 0.000 1.078 131 L CA 2.647 57.479 54.840 -0.013 0.000 0.749 131 L CB -1.014 41.042 42.059 -0.004 0.000 0.901 131 L HN 0.715 nan 8.230 nan 0.000 0.433 132 G N -1.228 107.558 108.800 -0.023 0.000 2.446 132 G HA2 -0.310 3.651 3.960 0.002 0.000 0.217 132 G HA3 -0.310 3.651 3.960 0.002 0.000 0.217 132 G C 1.521 176.396 174.900 -0.043 0.000 1.168 132 G CA 0.822 45.906 45.100 -0.027 0.000 0.771 132 G HN 0.502 nan 8.290 nan 0.000 0.551 133 E N 0.192 120.360 120.200 -0.053 0.000 2.051 133 E HA -0.055 4.296 4.350 0.002 0.000 0.192 133 E C 2.903 179.454 176.600 -0.082 0.000 0.991 133 E CA 0.877 57.230 56.400 -0.077 0.000 0.799 133 E CB -0.199 29.450 29.700 -0.085 0.000 0.748 133 E HN 0.360 nan 8.360 nan 0.000 0.449 134 A N 0.833 123.617 122.820 -0.059 0.000 1.883 134 A HA -0.195 4.126 4.320 0.002 0.000 0.217 134 A C 2.156 179.715 177.584 -0.042 0.000 1.186 134 A CA 1.270 53.281 52.037 -0.045 0.000 0.624 134 A CB -0.684 18.302 19.000 -0.022 0.000 0.822 134 A HN 0.251 nan 8.150 nan 0.000 0.444 135 L N -1.460 119.741 121.223 -0.036 0.000 2.109 135 L HA -0.136 4.205 4.340 0.002 0.000 0.207 135 L C 2.848 179.691 176.870 -0.044 0.000 1.086 135 L CA 1.164 55.986 54.840 -0.030 0.000 0.760 135 L CB -0.517 41.529 42.059 -0.021 0.000 0.910 135 L HN 0.364 nan 8.230 nan 0.000 0.437 136 R N -0.331 120.132 120.500 -0.061 0.000 2.081 136 R HA -0.100 4.241 4.340 0.002 0.000 0.235 136 R C 2.475 178.710 176.300 -0.108 0.000 1.131 136 R CA 0.924 56.976 56.100 -0.080 0.000 0.960 136 R CB -0.176 30.066 30.300 -0.097 0.000 0.856 136 R HN 0.272 nan 8.270 nan 0.000 0.436 137 R N 0.670 121.094 120.500 -0.128 0.000 2.075 137 R HA -0.047 4.294 4.340 0.002 0.000 0.232 137 R C 2.242 178.496 176.300 -0.076 0.000 1.126 137 R CA 1.162 57.181 56.100 -0.135 0.000 0.963 137 R CB -0.588 29.636 30.300 -0.128 0.000 0.858 137 R HN 0.303 nan 8.270 nan 0.000 0.435 138 I N 1.182 121.723 120.570 -0.048 0.000 2.252 138 I HA -0.270 3.901 4.170 0.002 0.000 0.245 138 I C 2.135 178.238 176.117 -0.024 0.000 1.102 138 I CA 1.244 62.531 61.300 -0.022 0.000 1.385 138 I CB -0.376 37.619 38.000 -0.008 0.000 1.064 138 I HN 0.133 nan 8.210 nan 0.000 0.414 139 N N 1.193 119.874 118.700 -0.031 0.000 2.149 139 N HA -0.216 4.525 4.740 0.002 0.000 0.188 139 N C 1.651 177.142 175.510 -0.032 0.000 1.019 139 N CA 1.462 54.496 53.050 -0.026 0.000 0.857 139 N CB -0.025 38.446 38.487 -0.026 0.000 0.997 139 N HN 0.333 nan 8.380 nan 0.000 0.426 140 E N -1.698 118.472 120.200 -0.049 0.000 2.347 140 E HA 0.097 4.448 4.350 0.002 0.000 0.196 140 E C 0.830 177.389 176.600 -0.067 0.000 1.008 140 E CA 0.633 56.998 56.400 -0.058 0.000 0.852 140 E CB 0.055 29.709 29.700 -0.078 0.000 0.783 140 E HN 0.509 nan 8.360 nan 0.000 0.505 141 G N 0.286 109.056 108.800 -0.050 0.000 2.198 141 G HA2 -0.154 3.807 3.960 0.002 0.000 0.156 141 G HA3 -0.154 3.807 3.960 0.002 0.000 0.156 141 G C 0.245 175.145 174.900 -0.001 0.000 1.012 141 G CA -0.294 44.790 45.100 -0.027 0.000 0.692 141 G HN 0.402 nan 8.290 nan 0.000 0.492 142 A N 0.360 123.175 122.820 -0.009 0.000 2.511 142 A HA 0.712 5.033 4.320 0.002 0.000 0.242 142 A C 1.525 179.156 177.584 0.078 0.000 1.069 142 A CA 1.292 53.362 52.037 0.054 0.000 0.763 142 A CB 0.714 19.731 19.000 0.028 0.000 1.001 142 A HN 1.709 nan 8.150 nan 0.000 0.498 143 A N 2.633 125.528 122.820 0.124 0.000 2.169 143 A HA 0.479 4.800 4.320 0.002 0.000 0.210 143 A C 0.750 178.383 177.584 0.081 0.000 1.168 143 A CA 0.592 52.694 52.037 0.108 0.000 0.813 143 A CB -0.035 19.049 19.000 0.140 0.000 0.861 143 A HN 0.793 nan 8.150 nan 0.000 0.481 144 M N 0.253 119.893 119.600 0.065 0.000 2.484 144 M HA 0.486 4.967 4.480 0.002 0.000 0.289 144 M C -1.640 174.674 176.300 0.024 0.000 1.206 144 M CA -0.413 54.898 55.300 0.017 0.000 0.892 144 M CB 2.347 34.901 32.600 -0.076 0.000 1.712 144 M HN -0.086 nan 8.290 nan 0.000 0.462 145 I N 2.006 122.600 120.570 0.041 0.000 2.693 145 I HA 0.647 4.818 4.170 0.002 0.000 0.303 145 I C -0.433 175.733 176.117 0.082 0.000 1.025 145 I CA -0.586 60.738 61.300 0.041 0.000 1.086 145 I CB 2.117 40.141 38.000 0.040 0.000 1.268 145 I HN 0.777 nan 8.210 nan 0.000 0.440 146 R N 0.857 121.382 120.500 0.041 0.000 2.799 146 R HA 0.657 4.998 4.340 0.002 0.000 0.270 146 R C -0.586 175.743 176.300 0.048 0.000 1.010 146 R CA -0.779 55.367 56.100 0.076 0.000 0.916 146 R CB 1.200 31.464 30.300 -0.061 0.000 1.228 146 R HN 0.614 nan 8.270 nan 0.000 0.469 147 T N -1.000 113.613 114.554 0.097 0.000 2.900 147 T HA 0.162 4.513 4.350 0.002 0.000 0.307 147 T C 0.675 175.449 174.700 0.123 0.000 1.065 147 T CA -0.518 61.673 62.100 0.151 0.000 1.105 147 T CB 1.116 70.101 68.868 0.196 0.000 0.979 147 T HN 0.691 nan 8.240 nan 0.000 0.544 148 K N 1.454 121.978 120.400 0.207 0.000 2.076 148 K HA 0.252 4.573 4.320 0.002 0.000 0.204 148 K C 1.615 178.322 176.600 0.179 0.000 1.051 148 K CA 0.725 57.090 56.287 0.129 0.000 0.949 148 K CB -0.811 31.714 32.500 0.042 0.000 0.726 148 K HN 1.008 nan 8.250 nan 0.000 0.443 149 G N 1.585 110.553 108.800 0.280 0.000 2.552 149 G HA2 -0.318 3.643 3.960 0.002 0.000 0.265 149 G HA3 -0.318 3.643 3.960 0.002 0.000 0.265 149 G C -0.659 174.274 174.900 0.055 0.000 1.234 149 G CA 0.212 45.339 45.100 0.045 0.000 0.944 149 G HN 0.311 nan 8.290 nan 0.000 0.568 150 E N -0.358 119.853 120.200 0.017 0.000 2.409 150 E HA 0.637 4.988 4.350 0.002 0.000 0.259 150 E C 0.241 176.854 176.600 0.021 0.000 0.932 150 E CA 0.407 56.824 56.400 0.027 0.000 0.809 150 E CB 0.781 30.494 29.700 0.021 0.000 1.341 150 E HN 1.326 nan 8.360 nan 0.000 0.405 151 A N 2.383 125.217 122.820 0.023 0.000 2.425 151 A HA 0.548 4.869 4.320 0.002 0.000 0.249 151 A C 1.414 179.011 177.584 0.022 0.000 1.084 151 A CA 0.653 52.702 52.037 0.020 0.000 0.781 151 A CB 0.001 19.010 19.000 0.014 0.000 1.019 151 A HN 1.263 nan 8.150 nan 0.000 0.490 152 G N 0.892 109.706 108.800 0.024 0.000 2.253 152 G HA2 -0.310 3.651 3.960 0.002 0.000 0.251 152 G HA3 -0.310 3.651 3.960 0.002 0.000 0.251 152 G C 1.197 176.109 174.900 0.021 0.000 0.998 152 G CA 1.477 46.592 45.100 0.025 0.000 0.621 152 G HN 1.562 nan 8.290 nan 0.000 0.524 153 T N -0.114 114.451 114.554 0.017 0.000 3.035 153 T HA 0.382 4.733 4.350 0.002 0.000 0.259 153 T C 2.228 176.934 174.700 0.010 0.000 1.078 153 T CA 2.303 64.411 62.100 0.013 0.000 1.132 153 T CB -0.646 68.228 68.868 0.011 0.000 0.900 153 T HN 2.222 nan 8.240 nan 0.000 0.480 154 G N 1.626 110.432 108.800 0.011 0.000 2.155 154 G HA2 -0.213 3.748 3.960 0.002 0.000 0.257 154 G HA3 -0.213 3.748 3.960 0.002 0.000 0.257 154 G C -0.150 174.751 174.900 0.001 0.000 0.983 154 G CA 0.398 45.503 45.100 0.008 0.000 0.676 154 G HN 0.652 nan 8.290 nan 0.000 0.528 155 D N 0.072 120.471 120.400 -0.002 0.000 2.359 155 D HA 0.457 5.098 4.640 0.002 0.000 0.230 155 D C 1.237 177.525 176.300 -0.019 0.000 1.118 155 D CA -0.110 53.884 54.000 -0.009 0.000 0.844 155 D CB 1.343 42.138 40.800 -0.009 0.000 1.059 155 D HN 0.086 nan 8.370 nan 0.000 0.493 156 V N 3.799 123.701 119.914 -0.021 0.000 3.141 156 V HA -0.160 3.961 4.120 0.002 0.000 0.265 156 V C 2.072 178.135 176.094 -0.052 0.000 1.126 156 V CA 2.151 64.433 62.300 -0.029 0.000 1.141 156 V CB -0.427 31.384 31.823 -0.020 0.000 0.743 156 V HN 0.691 nan 8.190 nan 0.000 0.492 157 S N -0.879 114.790 115.700 -0.051 0.000 2.399 157 S HA -0.209 4.262 4.470 0.002 0.000 0.231 157 S C 1.820 176.349 174.600 -0.120 0.000 1.022 157 S CA 1.357 59.518 58.200 -0.065 0.000 0.983 157 S CB -0.395 62.779 63.200 -0.044 0.000 0.803 157 S HN 0.656 nan 8.310 nan 0.000 0.480 158 E N 2.057 122.167 120.200 -0.150 0.000 2.031 158 E HA -0.017 4.334 4.350 0.002 0.000 0.193 158 E C 2.553 178.839 176.600 -0.524 0.000 0.994 158 E CA 1.387 57.605 56.400 -0.303 0.000 0.800 158 E CB -0.958 28.620 29.700 -0.202 0.000 0.752 158 E HN 0.650 nan 8.360 nan 0.000 0.447 159 A N 0.993 123.643 122.820 -0.283 0.000 1.908 159 A HA -0.169 4.152 4.320 0.002 0.000 0.218 159 A C 2.646 180.149 177.584 -0.136 0.000 1.181 159 A CA 1.745 53.673 52.037 -0.181 0.000 0.627 159 A CB -0.817 18.150 19.000 -0.055 0.000 0.818 159 A HN 0.145 nan 8.150 nan 0.000 0.445 160 V N 0.410 120.257 119.914 -0.112 0.000 2.287 160 V HA -0.334 3.787 4.120 0.002 0.000 0.248 160 V C 2.559 178.615 176.094 -0.064 0.000 1.053 160 V CA 2.541 64.801 62.300 -0.067 0.000 1.027 160 V CB -0.743 31.049 31.823 -0.051 0.000 0.646 160 V HN 0.742 nan 8.190 nan 0.000 0.447 161 K N -0.524 119.806 120.400 -0.116 0.000 2.044 161 K HA -0.253 4.068 4.320 0.002 0.000 0.210 161 K C 2.085 178.717 176.600 0.053 0.000 1.049 161 K CA 2.263 58.515 56.287 -0.057 0.000 0.927 161 K CB -0.310 32.137 32.500 -0.089 0.000 0.713 161 K HN 0.711 nan 8.250 nan 0.000 0.443 162 H N -0.656 118.418 119.070 0.006 0.000 2.363 162 H HA -0.088 4.469 4.556 0.001 0.000 0.301 162 H C 2.184 177.515 175.328 0.006 0.000 1.074 162 H CA 0.933 56.985 56.048 0.007 0.000 1.354 162 H CB 0.047 29.814 29.762 0.008 0.000 1.397 162 H HN 0.186 nan 8.280 nan 0.000 0.516 163 I N 1.134 121.773 120.570 0.115 0.000 2.252 163 I HA -0.217 3.954 4.170 0.002 0.000 0.245 163 I C 2.175 178.317 176.117 0.042 0.000 1.102 163 I CA 1.196 62.532 61.300 0.061 0.000 1.385 163 I CB -0.109 37.909 38.000 0.029 0.000 1.064 163 I HN 0.060 nan 8.210 nan 0.000 0.414 164 R N 0.258 120.779 120.500 0.034 0.000 2.091 164 R HA -0.189 4.152 4.340 0.002 0.000 0.238 164 R C 2.451 178.771 176.300 0.034 0.000 1.136 164 R CA 1.648 57.763 56.100 0.026 0.000 0.959 164 R CB -0.921 29.390 30.300 0.017 0.000 0.856 164 R HN 0.451 nan 8.270 nan 0.000 0.437 165 R N 0.704 121.235 120.500 0.051 0.000 2.066 165 R HA -0.038 4.303 4.340 0.002 0.000 0.232 165 R C 2.386 178.707 176.300 0.034 0.000 1.131 165 R CA 1.176 57.305 56.100 0.047 0.000 0.955 165 R CB -0.229 30.112 30.300 0.068 0.000 0.851 165 R HN 0.125 nan 8.270 nan 0.000 0.432 166 I N 0.345 120.937 120.570 0.037 0.000 2.179 166 I HA -0.272 3.899 4.170 0.002 0.000 0.242 166 I C 2.108 178.237 176.117 0.020 0.000 1.088 166 I CA 1.706 63.021 61.300 0.025 0.000 1.357 166 I CB -0.391 37.626 38.000 0.028 0.000 1.051 166 I HN 0.256 nan 8.210 nan 0.000 0.409 167 T N -0.120 114.447 114.554 0.022 0.000 2.746 167 T HA -0.250 4.101 4.350 0.002 0.000 0.267 167 T C 1.805 176.514 174.700 0.015 0.000 1.039 167 T CA 1.698 63.808 62.100 0.016 0.000 1.142 167 T CB -0.298 68.579 68.868 0.015 0.000 0.866 167 T HN 0.475 nan 8.240 nan 0.000 0.444 168 E N 1.145 121.354 120.200 0.016 0.000 2.051 168 E HA -0.203 4.148 4.350 0.002 0.000 0.192 168 E C 2.037 178.644 176.600 0.012 0.000 0.991 168 E CA 1.251 57.660 56.400 0.014 0.000 0.799 168 E CB -0.055 29.654 29.700 0.016 0.000 0.748 168 E HN 0.582 nan 8.360 nan 0.000 0.449 169 E N 0.283 120.491 120.200 0.012 0.000 2.150 169 E HA -0.148 4.203 4.350 0.002 0.000 0.193 169 E C 2.210 178.815 176.600 0.008 0.000 0.985 169 E CA 0.994 57.400 56.400 0.009 0.000 0.814 169 E CB -0.040 29.665 29.700 0.008 0.000 0.752 169 E HN 0.404 nan 8.360 nan 0.000 0.466 170 I N 1.115 121.691 120.570 0.009 0.000 2.202 170 I HA -0.270 3.901 4.170 0.002 0.000 0.242 170 I C 2.577 178.699 176.117 0.008 0.000 1.091 170 I CA 1.096 62.401 61.300 0.008 0.000 1.368 170 I CB -0.173 37.833 38.000 0.010 0.000 1.058 170 I HN 0.006 nan 8.210 nan 0.000 0.410 171 K N 1.156 121.562 120.400 0.009 0.000 2.097 171 K HA -0.159 4.162 4.320 0.002 0.000 0.205 171 K C 2.179 178.784 176.600 0.007 0.000 1.050 171 K CA 1.383 57.675 56.287 0.008 0.000 0.938 171 K CB -0.058 32.448 32.500 0.009 0.000 0.718 171 K HN 0.296 nan 8.250 nan 0.000 0.442 172 A N 0.433 123.258 122.820 0.007 0.000 1.930 172 A HA -0.144 4.177 4.320 0.002 0.000 0.217 172 A C 2.308 179.895 177.584 0.006 0.000 1.175 172 A CA 1.440 53.480 52.037 0.006 0.000 0.627 172 A CB -0.765 18.239 19.000 0.007 0.000 0.815 172 A HN 0.516 nan 8.150 nan 0.000 0.443 173 C N -0.931 118.372 119.300 0.005 0.000 2.450 173 C HA -0.052 4.409 4.460 0.002 0.000 0.279 173 C C 2.704 177.697 174.990 0.005 0.000 1.335 173 C CA 0.949 59.970 59.018 0.005 0.000 1.749 173 C CB -1.280 26.462 27.740 0.004 0.000 1.963 173 C HN 0.652 nan 8.230 nan 0.000 0.501 174 Q N 0.146 119.950 119.800 0.006 0.000 2.364 174 Q HA -0.154 4.187 4.340 0.002 0.000 0.207 174 Q C 2.038 178.041 176.000 0.005 0.000 0.970 174 Q CA 0.943 56.749 55.803 0.006 0.000 0.888 174 Q CB -0.019 28.723 28.738 0.007 0.000 0.951 174 Q HN 0.676 nan 8.270 nan 0.000 0.469 175 Q N -0.169 119.634 119.800 0.005 0.000 2.398 175 Q HA 0.086 4.427 4.340 0.002 0.000 0.204 175 Q C 0.364 176.367 176.000 0.004 0.000 0.932 175 Q CA 0.316 56.122 55.803 0.005 0.000 0.916 175 Q CB 0.158 28.899 28.738 0.005 0.000 1.024 175 Q HN 0.373 nan 8.270 nan 0.000 0.504 176 L N 1.767 122.993 121.223 0.004 0.000 2.513 176 L HA 0.001 4.342 4.340 0.002 0.000 0.272 176 L C 1.412 178.284 176.870 0.003 0.000 1.187 176 L CA 0.317 55.159 54.840 0.003 0.000 0.895 176 L CB 0.361 42.422 42.059 0.003 0.000 1.147 176 L HN -0.049 nan 8.230 nan 0.000 0.483 177 K N 0.980 121.382 120.400 0.003 0.000 2.352 177 K HA 0.053 4.374 4.320 0.002 0.000 0.194 177 K C 0.685 177.286 176.600 0.003 0.000 1.038 177 K CA 0.061 56.350 56.287 0.003 0.000 1.023 177 K CB 0.618 33.120 32.500 0.003 0.000 0.840 177 K HN 0.529 nan 8.250 nan 0.000 0.519 178 S N 1.521 117.223 115.700 0.003 0.000 2.452 178 S HA 0.072 4.543 4.470 0.002 0.000 0.284 178 S C 0.913 175.514 174.600 0.002 0.000 1.171 178 S CA -0.538 57.663 58.200 0.002 0.000 1.064 178 S CB 0.886 64.088 63.200 0.002 0.000 0.967 178 S HN 0.063 nan 8.310 nan 0.000 0.484 179 E N 3.426 123.627 120.200 0.002 0.000 2.204 179 E HA -0.114 4.237 4.350 0.002 0.000 0.194 179 E C 0.810 177.411 176.600 0.002 0.000 0.989 179 E CA 0.952 57.354 56.400 0.002 0.000 0.824 179 E CB -0.022 29.679 29.700 0.002 0.000 0.756 179 E HN 0.719 nan 8.360 nan 0.000 0.477 180 D N 0.993 121.394 120.400 0.002 0.000 2.183 180 D HA -0.112 4.529 4.640 0.002 0.000 0.203 180 D C 1.392 177.693 176.300 0.001 0.000 0.969 180 D CA 0.711 54.712 54.000 0.001 0.000 0.842 180 D CB -0.071 40.730 40.800 0.001 0.000 0.957 180 D HN 0.115 nan 8.370 nan 0.000 0.484 181 D N 0.509 120.910 120.400 0.002 0.000 2.117 181 D HA -0.051 4.590 4.640 0.002 0.000 0.198 181 D C 2.320 178.621 176.300 0.001 0.000 0.982 181 D CA 0.309 54.310 54.000 0.002 0.000 0.828 181 D CB -0.125 40.676 40.800 0.002 0.000 0.967 181 D HN 0.262 nan 8.370 nan 0.000 0.464 182 I N 1.188 121.759 120.570 0.002 0.000 2.208 182 I HA -0.262 3.909 4.170 0.002 0.000 0.245 182 I C 2.454 178.571 176.117 0.001 0.000 1.097 182 I CA 1.064 62.365 61.300 0.001 0.000 1.363 182 I CB -0.204 37.797 38.000 0.002 0.000 1.051 182 I HN -0.079 nan 8.210 nan 0.000 0.413 183 A N 0.399 123.219 122.820 0.001 0.000 1.972 183 A HA -0.234 4.087 4.320 0.002 0.000 0.219 183 A C 2.265 179.849 177.584 0.000 0.000 1.169 183 A CA 1.703 53.741 52.037 0.000 0.000 0.635 183 A CB -0.391 18.609 19.000 0.001 0.000 0.810 183 A HN 0.222 nan 8.150 nan 0.000 0.446 184 K N -0.437 119.963 120.400 0.001 0.000 2.057 184 K HA -0.046 4.275 4.320 0.002 0.000 0.207 184 K C 1.764 178.364 176.600 0.000 0.000 1.049 184 K CA 1.429 57.717 56.287 0.000 0.000 0.931 184 K CB -0.390 32.110 32.500 0.001 0.000 0.714 184 K HN 0.234 nan 8.250 nan 0.000 0.440 185 V N 0.654 120.568 119.914 -0.000 0.000 2.295 185 V HA -0.260 3.861 4.120 0.002 0.000 0.246 185 V C 2.238 178.331 176.094 -0.002 0.000 1.049 185 V CA 2.028 64.328 62.300 -0.001 0.000 1.024 185 V CB -0.834 30.989 31.823 -0.000 0.000 0.648 185 V HN 0.435 nan 8.190 nan 0.000 0.447 186 A N -0.492 122.327 122.820 -0.002 0.000 1.908 186 A HA -0.308 4.013 4.320 0.002 0.000 0.218 186 A C 2.280 179.862 177.584 -0.003 0.000 1.181 186 A CA 2.186 54.221 52.037 -0.003 0.000 0.627 186 A CB -0.569 18.430 19.000 -0.002 0.000 0.818 186 A HN 0.639 nan 8.150 nan 0.000 0.445 187 E N -0.651 119.548 120.200 -0.002 0.000 2.077 187 E HA -0.260 4.091 4.350 0.002 0.000 0.193 187 E C 1.985 178.584 176.600 -0.001 0.000 0.989 187 E CA 1.441 57.841 56.400 -0.001 0.000 0.800 187 E CB -0.088 29.612 29.700 -0.000 0.000 0.746 187 E HN 0.627 nan 8.360 nan 0.000 0.452 188 E N 0.284 120.483 120.200 -0.002 0.000 2.106 188 E HA -0.141 4.210 4.350 0.002 0.000 0.192 188 E C 1.828 178.426 176.600 -0.004 0.000 0.984 188 E CA 1.328 57.727 56.400 -0.002 0.000 0.806 188 E CB -0.084 29.615 29.700 -0.002 0.000 0.750 188 E HN 0.314 nan 8.360 nan 0.000 0.458 189 M N -0.449 119.147 119.600 -0.006 0.000 2.562 189 M HA 0.096 4.577 4.480 0.002 0.000 0.257 189 M C 0.093 176.386 176.300 -0.012 0.000 1.099 189 M CA 0.586 55.880 55.300 -0.010 0.000 1.099 189 M CB 0.087 32.680 32.600 -0.011 0.000 1.427 189 M HN -0.070 nan 8.290 nan 0.000 0.489 190 R N -0.271 120.224 120.500 -0.007 0.000 3.423 190 R HA -0.115 4.226 4.340 0.002 0.000 0.271 190 R C -0.938 175.357 176.300 -0.008 0.000 1.093 190 R CA 0.588 56.685 56.100 -0.006 0.000 0.730 190 R CB -2.415 27.882 30.300 -0.004 0.000 1.190 190 R HN 0.422 nan 8.270 nan 0.000 0.437 191 V N -4.297 115.612 119.914 -0.009 0.000 3.040 191 V HA 0.859 4.980 4.120 0.002 0.000 0.312 191 V C -2.392 173.698 176.094 -0.006 0.000 1.115 191 V CA -2.788 59.506 62.300 -0.010 0.000 0.998 191 V CB 2.346 34.161 31.823 -0.014 0.000 1.042 191 V HN -0.148 nan 8.190 nan 0.000 0.433 192 P HA 0.181 nan 4.420 nan 0.000 0.268 192 P C 0.800 178.098 177.300 -0.003 0.000 1.204 192 P CA 0.107 63.205 63.100 -0.004 0.000 0.768 192 P CB 1.261 32.959 31.700 -0.004 0.000 0.842 193 V N 3.010 122.923 119.914 -0.002 0.000 2.469 193 V HA -0.243 3.878 4.120 0.002 0.000 0.251 193 V C 1.964 178.058 176.094 0.000 0.000 1.064 193 V CA 2.797 65.096 62.300 -0.001 0.000 1.066 193 V CB -1.011 30.812 31.823 -0.000 0.000 0.667 193 V HN 0.730 nan 8.190 nan 0.000 0.461 194 S N -0.336 115.364 115.700 0.000 0.000 2.423 194 S HA -0.168 4.303 4.470 0.002 0.000 0.231 194 S C 1.877 176.478 174.600 0.002 0.000 1.014 194 S CA 1.594 59.795 58.200 0.001 0.000 0.965 194 S CB -0.465 62.736 63.200 0.001 0.000 0.785 194 S HN 0.518 nan 8.310 nan 0.000 0.495 195 L N 0.905 122.128 121.223 0.000 0.000 2.044 195 L HA 0.240 4.581 4.340 0.002 0.000 0.205 195 L C 2.201 179.071 176.870 0.001 0.000 1.075 195 L CA 1.347 56.188 54.840 0.001 0.000 0.747 195 L CB -0.950 41.108 42.059 -0.002 0.000 0.903 195 L HN 0.372 nan 8.230 nan 0.000 0.435 196 L N -0.164 121.059 121.223 -0.000 0.000 2.017 196 L HA -0.199 4.142 4.340 0.002 0.000 0.208 196 L C 2.438 179.310 176.870 0.003 0.000 1.073 196 L CA 1.852 56.693 54.840 0.001 0.000 0.745 196 L CB -0.783 41.275 42.059 -0.001 0.000 0.894 196 L HN 0.247 nan 8.230 nan 0.000 0.432 197 K N -0.615 119.786 120.400 0.003 0.000 2.152 197 K HA -0.234 4.087 4.320 0.002 0.000 0.206 197 K C 1.827 178.430 176.600 0.005 0.000 1.048 197 K CA 1.616 57.905 56.287 0.004 0.000 0.933 197 K CB -0.279 32.223 32.500 0.003 0.000 0.721 197 K HN 0.485 nan 8.250 nan 0.000 0.447 198 D N 0.269 120.673 120.400 0.006 0.000 2.117 198 D HA -0.135 4.506 4.640 0.002 0.000 0.197 198 D C 1.691 177.996 176.300 0.009 0.000 0.987 198 D CA 0.874 54.879 54.000 0.008 0.000 0.829 198 D CB 0.204 41.008 40.800 0.008 0.000 0.961 198 D HN -0.117 nan 8.370 nan 0.000 0.460 199 V N 0.607 120.525 119.914 0.008 0.000 2.343 199 V HA -0.217 3.904 4.120 0.002 0.000 0.247 199 V C 2.544 178.643 176.094 0.009 0.000 1.051 199 V CA 1.297 63.602 62.300 0.009 0.000 1.036 199 V CB -0.524 31.304 31.823 0.008 0.000 0.654 199 V HN 0.359 nan 8.190 nan 0.000 0.451 200 L N -0.551 120.676 121.223 0.007 0.000 2.201 200 L HA -0.163 4.178 4.340 0.002 0.000 0.212 200 L C 2.469 179.344 176.870 0.008 0.000 1.105 200 L CA 1.454 56.298 54.840 0.007 0.000 0.775 200 L CB -0.522 41.541 42.059 0.006 0.000 0.913 200 L HN 0.369 nan 8.230 nan 0.000 0.440 201 E N -0.008 120.196 120.200 0.008 0.000 2.112 201 E HA -0.124 4.227 4.350 0.002 0.000 0.190 201 E C 2.033 178.639 176.600 0.010 0.000 0.979 201 E CA 0.731 57.136 56.400 0.008 0.000 0.814 201 E CB 0.333 30.037 29.700 0.008 0.000 0.762 201 E HN 0.173 nan 8.360 nan 0.000 0.460 202 K N -1.032 119.375 120.400 0.011 0.000 2.314 202 K HA 0.111 4.432 4.320 0.002 0.000 0.198 202 K C 1.112 177.720 176.600 0.013 0.000 1.045 202 K CA 0.835 57.129 56.287 0.013 0.000 0.988 202 K CB 0.509 33.017 32.500 0.014 0.000 0.783 202 K HN 0.259 nan 8.250 nan 0.000 0.484 203 G N 2.886 111.693 108.800 0.012 0.000 2.198 203 G HA2 -0.323 3.638 3.960 0.002 0.000 0.260 203 G HA3 -0.323 3.638 3.960 0.002 0.000 0.260 203 G C -0.155 174.753 174.900 0.013 0.000 1.025 203 G CA 1.213 46.320 45.100 0.012 0.000 0.769 203 G HN 0.453 nan 8.290 nan 0.000 0.507 204 K N -1.599 118.810 120.400 0.015 0.000 2.642 204 K HA 0.670 4.991 4.320 0.002 0.000 0.290 204 K C -0.230 176.382 176.600 0.020 0.000 1.006 204 K CA -1.439 54.859 56.287 0.018 0.000 0.869 204 K CB 0.847 33.359 32.500 0.020 0.000 1.499 204 K HN 0.109 nan 8.250 nan 0.000 0.403 205 L N 1.663 122.900 121.223 0.023 0.000 2.461 205 L HA 0.169 4.510 4.340 0.002 0.000 0.272 205 L C -1.196 175.692 176.870 0.029 0.000 1.197 205 L CA -1.578 53.277 54.840 0.025 0.000 0.836 205 L CB 0.301 42.378 42.059 0.030 0.000 1.105 205 L HN 0.672 nan 8.230 nan 0.000 0.477 206 P HA -0.031 nan 4.420 nan 0.000 0.237 206 P C -0.102 177.222 177.300 0.039 0.000 1.178 206 P CA 0.614 63.732 63.100 0.030 0.000 0.766 206 P CB 0.022 31.737 31.700 0.024 0.000 0.876 207 V N -3.010 116.932 119.914 0.046 0.000 3.046 207 V HA 0.575 4.696 4.120 0.002 0.000 0.316 207 V C 0.373 176.515 176.094 0.080 0.000 1.104 207 V CA -1.576 60.760 62.300 0.060 0.000 1.006 207 V CB 1.605 33.462 31.823 0.055 0.000 1.058 207 V HN -0.119 nan 8.190 nan 0.000 0.440 208 V N 0.300 120.280 119.914 0.109 0.000 2.999 208 V HA 0.437 4.558 4.120 0.002 0.000 0.307 208 V C 0.062 176.282 176.094 0.211 0.000 1.084 208 V CA 0.054 62.461 62.300 0.179 0.000 1.155 208 V CB 0.532 32.533 31.823 0.297 0.000 0.975 208 V HN 1.073 nan 8.190 nan 0.000 0.490 209 N N 2.371 121.220 118.700 0.249 0.000 2.491 209 N HA 0.457 5.198 4.740 0.002 0.000 0.274 209 N C -1.316 174.397 175.510 0.338 0.000 1.023 209 N CA -0.551 52.644 53.050 0.242 0.000 0.902 209 N CB 0.862 39.422 38.487 0.121 0.000 1.267 209 N HN 0.716 nan 8.380 nan 0.000 0.503 210 F N 1.082 121.085 119.950 0.088 0.000 2.399 210 F HA 0.631 5.159 4.527 0.001 0.000 0.328 210 F C 1.169 177.049 175.800 0.133 0.000 1.084 210 F CA -1.174 56.901 58.000 0.125 0.000 1.053 210 F CB 1.396 40.562 39.000 0.276 0.000 1.209 210 F HN 0.384 nan 8.300 nan 0.000 0.502 211 A N 2.012 124.961 122.820 0.214 0.000 2.354 211 A HA 0.758 5.079 4.320 0.002 0.000 0.269 211 A C -0.632 177.105 177.584 0.254 0.000 1.109 211 A CA -0.020 52.110 52.037 0.155 0.000 0.800 211 A CB 0.199 19.222 19.000 0.039 0.000 1.045 211 A HN 0.953 nan 8.150 nan 0.000 0.489 212 A N 0.930 123.845 122.820 0.158 0.000 2.594 212 A HA 0.789 5.110 4.320 0.002 0.000 0.296 212 A C 0.098 177.715 177.584 0.056 0.000 1.061 212 A CA 0.171 52.280 52.037 0.120 0.000 0.689 212 A CB 0.601 19.589 19.000 -0.019 0.000 1.280 212 A HN 2.818 nan 8.150 nan 0.000 0.406 213 G N -0.051 108.776 108.800 0.045 0.000 3.313 213 G HA2 0.513 4.474 3.960 0.002 0.000 0.563 213 G HA3 0.513 4.474 3.960 0.002 0.000 0.563 213 G C 1.409 176.320 174.900 0.019 0.000 1.037 213 G CA 1.057 46.174 45.100 0.028 0.000 0.848 213 G HN 3.025 nan 8.290 nan 0.000 0.416 214 G N -0.736 108.076 108.800 0.021 0.000 2.141 214 G HA2 0.016 3.977 3.960 0.002 0.000 0.242 214 G HA3 0.016 3.977 3.960 0.002 0.000 0.242 214 G C 0.547 175.453 174.900 0.010 0.000 0.982 214 G CA 0.453 45.559 45.100 0.010 0.000 0.662 214 G HN 1.970 nan 8.290 nan 0.000 0.527 215 V N 0.868 120.796 119.914 0.023 0.000 2.397 215 V HA 0.547 4.668 4.120 0.002 0.000 0.262 215 V C 1.268 177.371 176.094 0.015 0.000 1.047 215 V CA 0.988 63.299 62.300 0.019 0.000 1.003 215 V CB 0.679 32.521 31.823 0.032 0.000 1.037 215 V HN 0.824 nan 8.190 nan 0.000 0.480 216 A N 4.262 127.085 122.820 0.005 0.000 2.026 216 A HA 0.340 4.661 4.320 0.002 0.000 0.201 216 A C 1.129 178.709 177.584 -0.006 0.000 1.318 216 A CA 0.804 52.841 52.037 0.001 0.000 0.857 216 A CB 0.355 19.356 19.000 0.001 0.000 0.939 216 A HN 0.728 nan 8.150 nan 0.000 0.476 217 T N -4.561 109.989 114.554 -0.005 0.000 2.926 217 T HA 0.552 4.903 4.350 0.002 0.000 0.289 217 T C -2.464 172.234 174.700 -0.005 0.000 1.054 217 T CA -1.684 60.412 62.100 -0.007 0.000 1.015 217 T CB 1.692 70.557 68.868 -0.005 0.000 1.167 217 T HN -0.147 nan 8.240 nan 0.000 0.526 218 P HA -0.013 nan 4.420 nan 0.000 0.216 218 P C 1.674 178.982 177.300 0.013 0.000 1.150 218 P CA 1.527 64.630 63.100 0.005 0.000 0.837 218 P CB -0.303 31.400 31.700 0.006 0.000 0.786 219 A N -0.028 122.798 122.820 0.010 0.000 1.908 219 A HA -0.236 4.085 4.320 0.002 0.000 0.218 219 A C 1.990 179.580 177.584 0.010 0.000 1.181 219 A CA 2.109 54.154 52.037 0.014 0.000 0.627 219 A CB -1.402 17.603 19.000 0.009 0.000 0.818 219 A HN 0.102 nan 8.150 nan 0.000 0.445 220 D N 0.117 120.519 120.400 0.003 0.000 2.117 220 D HA -0.074 4.567 4.640 0.002 0.000 0.197 220 D C 2.257 178.552 176.300 -0.009 0.000 0.987 220 D CA 1.578 55.576 54.000 -0.003 0.000 0.829 220 D CB -0.497 40.301 40.800 -0.004 0.000 0.961 220 D HN 0.430 nan 8.370 nan 0.000 0.460 221 A N 1.073 123.888 122.820 -0.007 0.000 1.877 221 A HA -0.063 4.258 4.320 0.002 0.000 0.216 221 A C 2.323 179.890 177.584 -0.028 0.000 1.186 221 A CA 2.355 54.379 52.037 -0.022 0.000 0.620 221 A CB -0.749 18.242 19.000 -0.015 0.000 0.822 221 A HN 0.243 nan 8.150 nan 0.000 0.443 222 A N -0.661 122.170 122.820 0.018 0.000 1.930 222 A HA 0.008 4.329 4.320 0.002 0.000 0.217 222 A C 2.124 179.730 177.584 0.036 0.000 1.175 222 A CA 1.610 53.689 52.037 0.069 0.000 0.627 222 A CB -0.607 18.463 19.000 0.116 0.000 0.815 222 A HN 0.663 nan 8.150 nan 0.000 0.443 223 L N -0.718 120.513 121.223 0.013 0.000 2.012 223 L HA -0.167 4.174 4.340 0.002 0.000 0.210 223 L C 2.120 178.967 176.870 -0.038 0.000 1.073 223 L CA 1.826 56.666 54.840 -0.000 0.000 0.748 223 L CB -0.449 41.608 42.059 -0.003 0.000 0.891 223 L HN 0.276 nan 8.230 nan 0.000 0.431 224 L N -1.137 120.048 121.223 -0.063 0.000 2.141 224 L HA -0.139 4.202 4.340 0.002 0.000 0.209 224 L C 2.360 179.124 176.870 -0.176 0.000 1.094 224 L CA 1.385 56.169 54.840 -0.092 0.000 0.763 224 L CB -0.867 41.148 42.059 -0.073 0.000 0.908 224 L HN 0.281 nan 8.230 nan 0.000 0.437 225 M N -1.231 118.204 119.600 -0.274 0.000 2.132 225 M HA -0.164 4.317 4.480 0.002 0.000 0.263 225 M C 2.185 178.171 176.300 -0.523 0.000 1.065 225 M CA 1.429 56.380 55.300 -0.581 0.000 1.122 225 M CB -1.133 30.879 32.600 -0.980 0.000 1.365 225 M HN 0.345 nan 8.290 nan 0.000 0.411 226 Q N 0.005 119.686 119.800 -0.198 0.000 2.226 226 Q HA -0.057 4.284 4.340 0.002 0.000 0.204 226 Q C 1.973 177.961 176.000 -0.020 0.000 0.975 226 Q CA 0.871 56.686 55.803 0.020 0.000 0.866 226 Q CB -0.154 28.659 28.738 0.124 0.000 0.915 226 Q HN 0.494 nan 8.270 nan 0.000 0.440 227 L N -1.082 120.105 121.223 -0.060 0.000 2.552 227 L HA 0.046 4.387 4.340 0.002 0.000 0.227 227 L C 1.123 177.960 176.870 -0.055 0.000 1.146 227 L CA 0.618 55.432 54.840 -0.043 0.000 0.858 227 L CB 0.122 42.159 42.059 -0.037 0.000 0.969 227 L HN 0.432 nan 8.230 nan 0.000 0.451 228 G N -1.534 107.203 108.800 -0.104 0.000 2.175 228 G HA2 -0.200 3.761 3.960 0.002 0.000 0.182 228 G HA3 -0.200 3.761 3.960 0.002 0.000 0.182 228 G C 0.198 175.025 174.900 -0.122 0.000 1.003 228 G CA -0.301 44.741 45.100 -0.097 0.000 0.666 228 G HN 0.225 nan 8.290 nan 0.000 0.506 229 C N 0.991 120.190 119.300 -0.168 0.000 2.656 229 C HA 0.438 4.899 4.460 0.002 0.000 0.391 229 C C 1.483 176.297 174.990 -0.293 0.000 1.300 229 C CA 0.123 59.033 59.018 -0.180 0.000 2.302 229 C CB 0.766 28.403 27.740 -0.172 0.000 2.655 229 C HN 0.479 nan 8.230 nan 0.000 0.656 230 D N 0.002 120.204 120.400 -0.330 0.000 2.360 230 D HA 0.255 4.896 4.640 0.002 0.000 0.210 230 D C 0.794 176.548 176.300 -0.910 0.000 1.047 230 D CA 0.714 54.459 54.000 -0.425 0.000 0.854 230 D CB 0.540 41.262 40.800 -0.129 0.000 0.936 230 D HN 0.859 nan 8.370 nan 0.000 0.514 231 G N -0.262 107.760 108.800 -1.298 0.000 2.342 231 G HA2 0.364 4.325 3.960 0.002 0.000 0.297 231 G HA3 0.364 4.325 3.960 0.002 0.000 0.297 231 G C -2.103 172.318 174.900 -0.799 0.000 1.313 231 G CA -0.383 43.887 45.100 -1.384 0.000 0.830 231 G HN 0.036 nan 8.290 nan 0.000 0.506 232 V N -0.372 119.328 119.914 -0.356 0.000 2.733 232 V HA 0.803 4.924 4.120 0.002 0.000 0.306 232 V C -1.552 174.565 176.094 0.038 0.000 1.084 232 V CA -1.029 61.246 62.300 -0.041 0.000 0.905 232 V CB 1.433 33.216 31.823 -0.067 0.000 1.010 232 V HN 0.673 nan 8.190 nan 0.000 0.424 233 F N 5.955 125.977 119.950 0.118 0.000 2.408 233 F HA 0.713 5.241 4.527 0.002 0.000 0.344 233 F C 0.352 176.180 175.800 0.047 0.000 1.112 233 F CA -0.413 57.638 58.000 0.086 0.000 1.096 233 F CB 2.024 41.068 39.000 0.073 0.000 1.129 233 F HN 0.565 nan 8.300 nan 0.000 0.486 234 V N 0.683 120.715 119.914 0.196 0.000 2.715 234 V HA 0.992 5.113 4.120 0.002 0.000 0.310 234 V C -0.046 176.129 176.094 0.136 0.000 1.054 234 V CA -0.586 61.790 62.300 0.127 0.000 0.928 234 V CB 1.097 32.955 31.823 0.058 0.000 1.007 234 V HN 0.810 nan 8.190 nan 0.000 0.437 235 G N 1.179 110.043 108.800 0.107 0.000 2.702 235 G HA2 0.432 4.393 3.960 0.002 0.000 0.254 235 G HA3 0.432 4.393 3.960 0.002 0.000 0.254 235 G C 0.601 175.578 174.900 0.129 0.000 1.380 235 G CA 0.060 45.225 45.100 0.110 0.000 1.042 235 G HN 0.861 nan 8.290 nan 0.000 0.557 236 S N -0.397 115.381 115.700 0.129 0.000 2.555 236 S HA -0.034 4.437 4.470 0.002 0.000 0.230 236 S C 2.408 177.099 174.600 0.151 0.000 0.978 236 S CA 0.934 59.240 58.200 0.177 0.000 0.934 236 S CB -0.284 62.990 63.200 0.124 0.000 0.766 236 S HN 0.797 nan 8.310 nan 0.000 0.533 237 G N 2.645 111.497 108.800 0.086 0.000 2.503 237 G HA2 -0.219 3.742 3.960 0.002 0.000 0.221 237 G HA3 -0.219 3.742 3.960 0.002 0.000 0.221 237 G C 1.264 176.170 174.900 0.010 0.000 1.131 237 G CA 0.725 45.853 45.100 0.046 0.000 0.756 237 G HN 0.443 nan 8.290 nan 0.000 0.572 238 I N 0.252 120.801 120.570 -0.035 0.000 2.151 238 I HA -0.133 4.038 4.170 0.002 0.000 0.243 238 I C 2.294 178.237 176.117 -0.291 0.000 1.080 238 I CA 1.218 62.386 61.300 -0.220 0.000 1.339 238 I CB -1.124 36.637 38.000 -0.400 0.000 1.039 238 I HN 0.126 nan 8.210 nan 0.000 0.409 239 F N 0.737 120.695 119.950 0.013 0.000 2.797 239 F HA 0.053 4.581 4.527 0.001 0.000 0.302 239 F C 2.093 177.899 175.800 0.009 0.000 1.130 239 F CA 0.425 58.432 58.000 0.011 0.000 1.387 239 F CB -0.347 38.659 39.000 0.011 0.000 1.107 239 F HN -0.006 nan 8.300 nan 0.000 0.577 240 K N -0.005 120.469 120.400 0.123 0.000 2.367 240 K HA 0.091 4.412 4.320 0.002 0.000 0.194 240 K C 1.024 177.647 176.600 0.038 0.000 1.027 240 K CA 0.133 56.467 56.287 0.078 0.000 1.075 240 K CB 0.210 32.749 32.500 0.065 0.000 0.845 240 K HN 0.192 nan 8.250 nan 0.000 0.529 241 S N 0.129 115.836 115.700 0.011 0.000 2.624 241 S HA 0.018 4.489 4.470 0.002 0.000 0.263 241 S C 1.417 176.018 174.600 0.001 0.000 1.287 241 S CA -0.199 57.996 58.200 -0.007 0.000 0.990 241 S CB 1.580 64.758 63.200 -0.036 0.000 0.950 241 S HN 0.192 nan 8.310 nan 0.000 0.561 242 S N 0.509 116.208 115.700 -0.001 0.000 2.399 242 S HA -0.093 4.378 4.470 0.002 0.000 0.231 242 S C 0.703 175.304 174.600 0.001 0.000 1.022 242 S CA 1.021 59.223 58.200 0.003 0.000 0.983 242 S CB -0.701 62.499 63.200 0.001 0.000 0.803 242 S HN 0.796 nan 8.310 nan 0.000 0.480 243 N N 1.328 120.020 118.700 -0.013 0.000 2.727 243 N HA 0.413 5.154 4.740 0.002 0.000 0.252 243 N C -2.683 172.798 175.510 -0.048 0.000 1.283 243 N CA -2.040 50.999 53.050 -0.018 0.000 0.782 243 N CB 1.577 40.055 38.487 -0.016 0.000 1.199 243 N HN -0.027 nan 8.380 nan 0.000 0.520 244 P HA -0.117 nan 4.420 nan 0.000 0.215 244 P C 1.510 178.706 177.300 -0.173 0.000 1.153 244 P CA 0.710 63.706 63.100 -0.173 0.000 0.853 244 P CB 0.666 32.283 31.700 -0.138 0.000 0.788 245 V N -0.059 119.811 119.914 -0.072 0.000 2.295 245 V HA -0.249 3.872 4.120 0.002 0.000 0.246 245 V C 2.687 178.750 176.094 -0.052 0.000 1.049 245 V CA 1.904 64.177 62.300 -0.046 0.000 1.024 245 V CB -0.920 30.902 31.823 -0.002 0.000 0.648 245 V HN 0.072 nan 8.190 nan 0.000 0.447 246 R N -0.514 119.960 120.500 -0.044 0.000 2.081 246 R HA -0.166 4.175 4.340 0.002 0.000 0.235 246 R C 2.278 178.549 176.300 -0.049 0.000 1.131 246 R CA 1.776 57.854 56.100 -0.037 0.000 0.960 246 R CB -0.310 29.974 30.300 -0.027 0.000 0.856 246 R HN 0.436 nan 8.270 nan 0.000 0.436 247 L N 0.658 121.837 121.223 -0.073 0.000 2.027 247 L HA 0.002 4.343 4.340 0.002 0.000 0.206 247 L C 2.277 179.092 176.870 -0.092 0.000 1.074 247 L CA 2.092 56.884 54.840 -0.080 0.000 0.745 247 L CB -0.754 41.247 42.059 -0.098 0.000 0.898 247 L HN 0.217 nan 8.230 nan 0.000 0.433 248 A N -1.338 121.402 122.820 -0.135 0.000 1.883 248 A HA -0.248 4.073 4.320 0.002 0.000 0.217 248 A C 2.270 179.818 177.584 -0.061 0.000 1.186 248 A CA 2.555 54.518 52.037 -0.123 0.000 0.624 248 A CB -1.339 17.562 19.000 -0.165 0.000 0.822 248 A HN 0.524 nan 8.150 nan 0.000 0.444 249 T N 0.208 114.735 114.554 -0.045 0.000 2.746 249 T HA -0.007 4.344 4.350 0.002 0.000 0.267 249 T C 2.190 176.884 174.700 -0.009 0.000 1.039 249 T CA 1.575 63.664 62.100 -0.018 0.000 1.142 249 T CB -0.441 68.420 68.868 -0.012 0.000 0.866 249 T HN 0.617 nan 8.240 nan 0.000 0.444 250 A N 0.942 123.752 122.820 -0.017 0.000 1.898 250 A HA -0.024 4.297 4.320 0.002 0.000 0.216 250 A C 2.575 180.159 177.584 0.000 0.000 1.181 250 A CA 1.202 53.235 52.037 -0.006 0.000 0.620 250 A CB -0.941 18.050 19.000 -0.014 0.000 0.819 250 A HN 0.358 nan 8.150 nan 0.000 0.442 251 V N -0.342 119.563 119.914 -0.014 0.000 2.343 251 V HA -0.223 3.898 4.120 0.002 0.000 0.247 251 V C 2.569 178.662 176.094 -0.002 0.000 1.051 251 V CA 1.926 64.220 62.300 -0.011 0.000 1.036 251 V CB -0.742 31.065 31.823 -0.026 0.000 0.654 251 V HN 0.374 nan 8.190 nan 0.000 0.451 252 V N -0.245 119.667 119.914 -0.003 0.000 2.295 252 V HA -0.221 3.900 4.120 0.002 0.000 0.246 252 V C 2.594 178.706 176.094 0.029 0.000 1.049 252 V CA 1.916 64.217 62.300 0.002 0.000 1.024 252 V CB -0.617 31.206 31.823 0.000 0.000 0.648 252 V HN 0.562 nan 8.190 nan 0.000 0.447 253 E N 0.304 120.538 120.200 0.056 0.000 2.077 253 E HA -0.196 4.155 4.350 0.002 0.000 0.193 253 E C 2.362 179.055 176.600 0.156 0.000 0.989 253 E CA 1.502 57.981 56.400 0.132 0.000 0.800 253 E CB -0.417 29.349 29.700 0.110 0.000 0.746 253 E HN 0.582 nan 8.360 nan 0.000 0.452 254 A N 0.869 123.745 122.820 0.093 0.000 1.933 254 A HA -0.137 4.184 4.320 0.002 0.000 0.218 254 A C 2.407 180.061 177.584 0.117 0.000 1.175 254 A CA 1.892 53.988 52.037 0.098 0.000 0.628 254 A CB -0.695 18.340 19.000 0.058 0.000 0.814 254 A HN 0.203 nan 8.150 nan 0.000 0.444 255 T N -0.494 114.101 114.554 0.067 0.000 2.857 255 T HA -0.081 4.270 4.350 0.002 0.000 0.266 255 T C 1.997 176.759 174.700 0.104 0.000 1.048 255 T CA 1.806 63.933 62.100 0.046 0.000 1.139 255 T CB -0.399 68.447 68.868 -0.037 0.000 0.874 255 T HN 0.535 nan 8.240 nan 0.000 0.455 256 T N 0.990 115.556 114.554 0.020 0.000 2.737 256 T HA -0.072 4.279 4.350 0.002 0.000 0.265 256 T C 0.994 175.555 174.700 -0.231 0.000 1.038 256 T CA 0.894 62.917 62.100 -0.128 0.000 1.144 256 T CB -0.197 68.506 68.868 -0.276 0.000 0.866 256 T HN 0.457 nan 8.240 nan 0.000 0.434 257 H N 1.160 120.250 119.070 0.034 0.000 2.579 257 H HA 0.202 4.759 4.556 0.001 0.000 0.289 257 H C 0.915 176.198 175.328 -0.074 0.000 1.270 257 H CA -0.484 55.526 56.048 -0.063 0.000 1.060 257 H CB -0.625 29.108 29.762 -0.049 0.000 1.554 257 H HN 0.517 nan 8.280 nan 0.000 0.515 258 F N 0.994 120.957 119.950 0.021 0.000 2.451 258 F HA -0.058 4.470 4.527 0.002 0.000 0.299 258 F C 0.975 176.780 175.800 0.010 0.000 1.101 258 F CA 0.301 58.304 58.000 0.005 0.000 1.436 258 F CB 0.071 39.053 39.000 -0.030 0.000 1.074 258 F HN 0.018 nan 8.300 nan 0.000 0.553 259 D N -1.094 119.043 120.400 -0.439 0.000 2.424 259 D HA 0.082 4.723 4.640 0.002 0.000 0.220 259 D C -0.346 175.872 176.300 -0.137 0.000 1.150 259 D CA -0.183 53.652 54.000 -0.275 0.000 0.831 259 D CB -0.842 39.689 40.800 -0.448 0.000 0.981 259 D HN 0.268 nan 8.370 nan 0.000 0.500 260 N N 1.224 119.876 118.700 -0.080 0.000 2.706 260 N HA 0.229 4.970 4.740 0.002 0.000 0.240 260 N C -2.035 173.458 175.510 -0.028 0.000 1.039 260 N CA -1.822 51.198 53.050 -0.050 0.000 0.888 260 N CB 2.039 40.500 38.487 -0.043 0.000 1.128 260 N HN -0.238 nan 8.380 nan 0.000 0.512 261 P HA -0.157 nan 4.420 nan 0.000 0.216 261 P C 1.397 178.684 177.300 -0.021 0.000 1.153 261 P CA 1.416 64.508 63.100 -0.014 0.000 0.858 261 P CB 0.282 31.974 31.700 -0.013 0.000 0.789 262 S N -0.734 114.947 115.700 -0.032 0.000 2.383 262 S HA -0.166 4.305 4.470 0.002 0.000 0.227 262 S C 2.031 176.602 174.600 -0.048 0.000 1.026 262 S CA 1.343 59.521 58.200 -0.037 0.000 0.981 262 S CB -0.808 62.367 63.200 -0.042 0.000 0.818 262 S HN -0.021 nan 8.310 nan 0.000 0.472 263 K N 1.623 121.984 120.400 -0.065 0.000 2.057 263 K HA 0.204 4.525 4.320 0.002 0.000 0.206 263 K C 1.997 178.572 176.600 -0.043 0.000 1.050 263 K CA 1.170 57.405 56.287 -0.087 0.000 0.935 263 K CB -0.777 31.626 32.500 -0.161 0.000 0.715 263 K HN 0.488 nan 8.250 nan 0.000 0.439 264 L N 0.301 121.514 121.223 -0.017 0.000 2.083 264 L HA -0.148 4.193 4.340 0.002 0.000 0.209 264 L C 2.256 179.123 176.870 -0.005 0.000 1.083 264 L CA 0.671 55.513 54.840 0.003 0.000 0.752 264 L CB -0.590 41.480 42.059 0.018 0.000 0.899 264 L HN 0.206 nan 8.230 nan 0.000 0.433 265 L N 0.205 121.421 121.223 -0.012 0.000 2.017 265 L HA -0.224 4.117 4.340 0.002 0.000 0.208 265 L C 2.477 179.336 176.870 -0.017 0.000 1.073 265 L CA 1.830 56.662 54.840 -0.013 0.000 0.745 265 L CB -0.615 41.435 42.059 -0.015 0.000 0.894 265 L HN 0.275 nan 8.230 nan 0.000 0.432 266 E N -0.678 119.507 120.200 -0.025 0.000 2.049 266 E HA -0.240 4.111 4.350 0.002 0.000 0.198 266 E C 2.080 178.666 176.600 -0.022 0.000 1.007 266 E CA 2.409 58.792 56.400 -0.028 0.000 0.809 266 E CB -0.193 29.482 29.700 -0.042 0.000 0.749 266 E HN 0.517 nan 8.360 nan 0.000 0.450 267 V N -1.751 118.152 119.914 -0.019 0.000 3.041 267 V HA -0.016 4.105 4.120 0.002 0.000 0.260 267 V C 1.840 177.928 176.094 -0.010 0.000 1.105 267 V CA 1.627 63.919 62.300 -0.013 0.000 1.125 267 V CB 0.245 32.066 31.823 -0.004 0.000 0.730 267 V HN 0.078 nan 8.190 nan 0.000 0.479 268 S N 0.351 116.046 115.700 -0.008 0.000 2.528 268 S HA 0.168 4.639 4.470 0.002 0.000 0.219 268 S C 1.087 175.681 174.600 -0.009 0.000 0.985 268 S CA 0.450 58.646 58.200 -0.007 0.000 0.914 268 S CB -0.149 63.049 63.200 -0.004 0.000 0.776 268 S HN 0.647 nan 8.310 nan 0.000 0.526 269 S N 2.585 118.279 115.700 -0.011 0.000 2.523 269 S HA 0.241 4.712 4.470 0.002 0.000 0.275 269 S C 0.022 174.616 174.600 -0.010 0.000 1.281 269 S CA -0.431 57.763 58.200 -0.010 0.000 1.050 269 S CB 0.580 63.773 63.200 -0.011 0.000 0.937 269 S HN 0.369 nan 8.310 nan 0.000 0.492 270 D N 1.229 121.623 120.400 -0.009 0.000 2.705 270 D HA -0.151 4.490 4.640 0.002 0.000 0.240 270 D C 0.243 176.537 176.300 -0.010 0.000 1.137 270 D CA 0.329 54.324 54.000 -0.009 0.000 0.677 270 D CB -1.296 39.499 40.800 -0.008 0.000 1.049 270 D HN 0.592 nan 8.370 nan 0.000 0.427 271 L N -0.210 121.006 121.223 -0.011 0.000 2.418 271 L HA 0.249 4.590 4.340 0.002 0.000 0.218 271 L C 1.805 178.667 176.870 -0.014 0.000 1.125 271 L CA 0.778 55.609 54.840 -0.014 0.000 0.835 271 L CB -0.434 41.616 42.059 -0.015 0.000 0.953 271 L HN 0.600 nan 8.230 nan 0.000 0.454 272 G N 0.000 108.794 108.800 -0.010 0.000 5.446 272 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 272 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 272 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925