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_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 EVSSDLGEL 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 0.000 176.998 176.870 0.213 0.000 1.165 16 L CA 0.000 54.901 54.840 0.101 0.000 0.813 16 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 17 K N 2.006 122.511 120.400 0.175 0.000 2.504 17 K HA 0.278 4.599 4.320 0.002 0.000 0.278 17 K C 1.308 177.910 176.600 0.002 0.000 1.025 17 K CA 1.670 58.020 56.287 0.105 0.000 1.093 17 K CB 0.263 32.809 32.500 0.077 0.000 0.873 17 K HN 0.304 nan 8.250 nan 0.000 0.483 18 G N 2.213 110.941 108.800 -0.119 0.000 2.148 18 G HA2 -0.212 3.749 3.960 0.002 0.000 0.254 18 G HA3 -0.212 3.749 3.960 0.002 0.000 0.254 18 G C 0.355 175.191 174.900 -0.107 0.000 0.981 18 G CA 0.056 45.087 45.100 -0.116 0.000 0.670 18 G HN 0.994 nan 8.290 nan 0.000 0.528 19 G N -1.675 107.059 108.800 -0.110 0.000 2.597 19 G HA2 0.745 4.706 3.960 0.002 0.000 0.317 19 G HA3 0.745 4.706 3.960 0.002 0.000 0.317 19 G C -0.648 174.192 174.900 -0.100 0.000 1.230 19 G CA -0.175 44.885 45.100 -0.066 0.000 0.996 19 G HN 0.912 nan 8.290 nan 0.000 0.490 20 V N 0.337 120.205 119.914 -0.076 0.000 2.459 20 V HA 0.428 4.549 4.120 0.002 0.000 0.295 20 V C -0.585 175.443 176.094 -0.110 0.000 1.029 20 V CA -0.474 61.771 62.300 -0.091 0.000 0.874 20 V CB 1.355 33.146 31.823 -0.054 0.000 0.985 20 V HN 0.512 nan 8.190 nan 0.000 0.438 21 I N 5.525 125.976 120.570 -0.198 0.000 2.354 21 I HA 0.500 4.671 4.170 0.002 0.000 0.292 21 I C 0.031 176.130 176.117 -0.030 0.000 0.989 21 I CA -0.026 61.158 61.300 -0.194 0.000 1.188 21 I CB 1.522 39.224 38.000 -0.496 0.000 1.342 21 I HN 0.444 nan 8.210 nan 0.000 0.457 22 M N 4.420 124.044 119.600 0.040 0.000 2.294 22 M HA 0.376 4.857 4.480 0.002 0.000 0.335 22 M C -1.015 175.375 176.300 0.152 0.000 1.079 22 M CA -0.898 54.472 55.300 0.116 0.000 0.982 22 M CB 1.439 34.121 32.600 0.137 0.000 1.651 22 M HN 0.373 nan 8.290 nan 0.000 0.437 23 D N 2.869 123.374 120.400 0.176 0.000 2.390 23 D HA 0.342 4.983 4.640 0.002 0.000 0.249 23 D C -0.604 175.778 176.300 0.135 0.000 1.144 23 D CA 0.208 54.294 54.000 0.142 0.000 0.880 23 D CB 0.937 41.816 40.800 0.130 0.000 1.182 23 D HN 0.403 nan 8.370 nan 0.000 0.451 24 V N 0.134 120.067 119.914 0.032 0.000 2.841 24 V HA 0.533 4.654 4.120 0.002 0.000 0.310 24 V C 0.472 176.499 176.094 -0.112 0.000 1.090 24 V CA -0.881 61.358 62.300 -0.101 0.000 0.930 24 V CB 1.717 33.485 31.823 -0.092 0.000 1.014 24 V HN 0.300 nan 8.190 nan 0.000 0.425 25 V N 0.284 120.089 119.914 -0.183 0.000 3.605 25 V HA 0.491 4.612 4.120 0.002 0.000 0.284 25 V C 0.619 176.642 176.094 -0.118 0.000 1.386 25 V CA 1.062 63.290 62.300 -0.121 0.000 1.053 25 V CB -0.272 31.491 31.823 -0.100 0.000 0.857 25 V HN 1.363 nan 8.190 nan 0.000 0.436 26 T N -4.349 110.113 114.554 -0.153 0.000 2.864 26 T HA 0.617 4.968 4.350 0.002 0.000 0.299 26 T C -2.484 172.155 174.700 -0.102 0.000 1.166 26 T CA -1.234 60.797 62.100 -0.114 0.000 1.007 26 T CB 1.725 70.524 68.868 -0.115 0.000 1.219 26 T HN -0.077 nan 8.240 nan 0.000 0.506 27 P HA -0.050 nan 4.420 nan 0.000 0.216 27 P C 1.450 178.724 177.300 -0.044 0.000 1.150 27 P CA 0.939 64.012 63.100 -0.045 0.000 0.837 27 P CB 0.151 31.833 31.700 -0.030 0.000 0.786 28 E N -0.283 119.885 120.200 -0.052 0.000 2.106 28 E HA -0.178 4.173 4.350 0.002 0.000 0.192 28 E C 2.072 178.643 176.600 -0.049 0.000 0.984 28 E CA 1.066 57.444 56.400 -0.037 0.000 0.806 28 E CB -0.517 29.165 29.700 -0.029 0.000 0.750 28 E HN 0.462 nan 8.360 nan 0.000 0.458 29 Q N 0.182 119.889 119.800 -0.155 0.000 2.124 29 Q HA -0.091 4.250 4.340 0.002 0.000 0.202 29 Q C 2.166 178.120 176.000 -0.076 0.000 0.977 29 Q CA 1.357 56.977 55.803 -0.305 0.000 0.850 29 Q CB -0.155 28.109 28.738 -0.790 0.000 0.901 29 Q HN 0.221 nan 8.270 nan 0.000 0.429 30 A N 1.433 124.218 122.820 -0.059 0.000 1.902 30 A HA -0.213 4.108 4.320 0.002 0.000 0.217 30 A C 1.910 179.521 177.584 0.045 0.000 1.181 30 A CA 1.438 53.481 52.037 0.010 0.000 0.623 30 A CB -0.280 18.716 19.000 -0.008 0.000 0.818 30 A HN 0.177 nan 8.150 nan 0.000 0.443 31 K N -0.521 119.899 120.400 0.033 0.000 2.097 31 K HA -0.040 4.281 4.320 0.002 0.000 0.206 31 K C 1.796 178.438 176.600 0.070 0.000 1.049 31 K CA 1.415 57.728 56.287 0.042 0.000 0.933 31 K CB -0.346 32.171 32.500 0.028 0.000 0.717 31 K HN 0.553 nan 8.250 nan 0.000 0.442 32 I N 0.993 121.630 120.570 0.112 0.000 2.179 32 I HA -0.282 3.889 4.170 0.002 0.000 0.242 32 I C 2.540 178.742 176.117 0.142 0.000 1.088 32 I CA 1.077 62.467 61.300 0.150 0.000 1.357 32 I CB -0.451 37.711 38.000 0.270 0.000 1.051 32 I HN 0.136 nan 8.210 nan 0.000 0.409 33 A N 0.408 123.344 122.820 0.194 0.000 1.883 33 A HA -0.302 4.019 4.320 0.002 0.000 0.217 33 A C 2.325 179.953 177.584 0.074 0.000 1.186 33 A CA 2.190 54.312 52.037 0.142 0.000 0.624 33 A CB -0.748 18.354 19.000 0.171 0.000 0.822 33 A HN 0.512 nan 8.150 nan 0.000 0.444 34 E N -0.255 119.983 120.200 0.064 0.000 2.077 34 E HA -0.225 4.126 4.350 0.002 0.000 0.193 34 E C 1.958 178.579 176.600 0.034 0.000 0.989 34 E CA 1.509 57.933 56.400 0.041 0.000 0.800 34 E CB -0.101 29.621 29.700 0.036 0.000 0.746 34 E HN 0.621 nan 8.360 nan 0.000 0.452 35 K N 0.122 120.545 120.400 0.038 0.000 2.211 35 K HA -0.090 4.231 4.320 0.002 0.000 0.203 35 K C 2.238 178.852 176.600 0.023 0.000 1.050 35 K CA 1.315 57.620 56.287 0.029 0.000 0.945 35 K CB -0.035 32.484 32.500 0.032 0.000 0.732 35 K HN 0.116 nan 8.250 nan 0.000 0.451 36 S N -0.796 114.918 115.700 0.023 0.000 2.522 36 S HA 0.048 4.519 4.470 0.002 0.000 0.227 36 S C 1.362 175.968 174.600 0.009 0.000 0.986 36 S CA 0.596 58.802 58.200 0.010 0.000 0.929 36 S CB 0.229 63.427 63.200 -0.003 0.000 0.769 36 S HN 0.410 nan 8.310 nan 0.000 0.529 37 G N 0.496 109.305 108.800 0.014 0.000 2.138 37 G HA2 0.034 3.995 3.960 0.002 0.000 0.193 37 G HA3 0.034 3.995 3.960 0.002 0.000 0.193 37 G C 0.203 175.107 174.900 0.007 0.000 0.998 37 G CA -0.169 44.938 45.100 0.012 0.000 0.668 37 G HN 1.214 nan 8.290 nan 0.000 0.516 38 A N -0.809 122.016 122.820 0.009 0.000 2.531 38 A HA 0.450 4.771 4.320 0.002 0.000 0.236 38 A C 1.701 179.283 177.584 -0.003 0.000 1.062 38 A CA 0.883 52.920 52.037 0.001 0.000 0.760 38 A CB 0.227 19.236 19.000 0.016 0.000 0.995 38 A HN 1.060 nan 8.150 nan 0.000 0.501 39 C N 1.291 120.580 119.300 -0.019 0.000 2.495 39 C HA 0.505 4.966 4.460 0.002 0.000 0.275 39 C C 1.412 176.389 174.990 -0.022 0.000 1.392 39 C CA 1.036 60.044 59.018 -0.016 0.000 1.766 39 C CB -1.481 26.248 27.740 -0.019 0.000 1.933 39 C HN 1.061 nan 8.230 nan 0.000 0.519 40 A N -0.567 122.229 122.820 -0.040 0.000 2.586 40 A HA 0.655 4.976 4.320 0.002 0.000 0.290 40 A C -1.108 176.467 177.584 -0.015 0.000 1.086 40 A CA -0.124 51.893 52.037 -0.033 0.000 0.665 40 A CB 0.678 19.622 19.000 -0.093 0.000 1.279 40 A HN 0.590 nan 8.150 nan 0.000 0.423 41 V N -1.764 118.157 119.914 0.012 0.000 2.864 41 V HA 0.908 5.029 4.120 0.002 0.000 0.314 41 V C -0.396 175.725 176.094 0.044 0.000 1.073 41 V CA -0.764 61.557 62.300 0.036 0.000 0.956 41 V CB 1.676 33.524 31.823 0.042 0.000 1.023 41 V HN 1.299 nan 8.190 nan 0.000 0.435 42 M N 4.219 123.858 119.600 0.066 0.000 2.072 42 M HA 0.825 5.306 4.480 0.002 0.000 0.331 42 M C -0.132 176.192 176.300 0.040 0.000 1.004 42 M CA -0.302 55.039 55.300 0.070 0.000 0.952 42 M CB 0.711 33.383 32.600 0.119 0.000 1.511 42 M HN 1.192 nan 8.290 nan 0.000 0.422 43 A N 6.008 128.839 122.820 0.019 0.000 2.320 43 A HA 0.685 5.006 4.320 0.002 0.000 0.287 43 A C -1.226 176.352 177.584 -0.010 0.000 1.181 43 A CA -0.546 51.489 52.037 -0.002 0.000 0.831 43 A CB -0.256 18.739 19.000 -0.009 0.000 1.102 43 A HN 1.087 nan 8.150 nan 0.000 0.513 44 L N 0.348 121.561 121.223 -0.017 0.000 2.482 44 L HA 0.593 4.934 4.340 0.002 0.000 0.263 44 L C 0.380 177.234 176.870 -0.028 0.000 0.957 44 L CA -0.535 54.293 54.840 -0.020 0.000 0.836 44 L CB 1.520 43.573 42.059 -0.011 0.000 1.324 44 L HN 0.769 nan 8.230 nan 0.000 0.406 45 E N 0.645 120.828 120.200 -0.028 0.000 2.299 45 E HA 0.162 4.513 4.350 0.002 0.000 0.193 45 E C 0.325 176.910 176.600 -0.026 0.000 0.998 45 E CA 0.524 56.906 56.400 -0.029 0.000 0.851 45 E CB 0.337 30.020 29.700 -0.028 0.000 0.795 45 E HN 0.549 nan 8.360 nan 0.000 0.492 46 S N -0.276 115.411 115.700 -0.020 0.000 2.550 46 S HA 0.427 4.898 4.470 0.002 0.000 0.270 46 S C -1.160 173.436 174.600 -0.007 0.000 1.145 46 S CA -0.900 57.292 58.200 -0.014 0.000 0.852 46 S CB 1.096 64.289 63.200 -0.012 0.000 1.119 46 S HN 0.238 nan 8.310 nan 0.000 0.465 47 I N 4.322 124.892 120.570 0.000 0.000 2.379 47 I HA 0.284 4.455 4.170 0.002 0.000 0.290 47 I C -1.697 174.424 176.117 0.007 0.000 1.063 47 I CA -1.918 59.387 61.300 0.008 0.000 1.351 47 I CB 1.171 39.182 38.000 0.018 0.000 1.410 47 I HN 0.495 nan 8.210 nan 0.000 0.505 48 P HA -0.117 nan 4.420 nan 0.000 0.223 48 P C 1.360 178.666 177.300 0.009 0.000 1.151 48 P CA 0.730 63.832 63.100 0.003 0.000 0.787 48 P CB 0.293 31.991 31.700 -0.003 0.000 0.788 49 A N 0.157 122.985 122.820 0.013 0.000 1.930 49 A HA -0.184 4.137 4.320 0.002 0.000 0.217 49 A C 1.861 179.454 177.584 0.016 0.000 1.175 49 A CA 1.819 53.866 52.037 0.017 0.000 0.627 49 A CB -1.232 17.780 19.000 0.020 0.000 0.815 49 A HN 0.071 nan 8.150 nan 0.000 0.443 50 D N -0.698 119.712 120.400 0.015 0.000 2.224 50 D HA -0.042 4.599 4.640 0.002 0.000 0.205 50 D C 1.880 178.187 176.300 0.012 0.000 0.965 50 D CA 1.043 55.052 54.000 0.014 0.000 0.852 50 D CB -0.195 40.613 40.800 0.013 0.000 0.947 50 D HN 0.496 nan 8.370 nan 0.000 0.494 51 M N -0.623 118.984 119.600 0.011 0.000 2.466 51 M HA 0.100 4.581 4.480 0.002 0.000 0.265 51 M C 1.946 178.255 176.300 0.014 0.000 1.122 51 M CA 0.330 55.636 55.300 0.011 0.000 1.157 51 M CB 0.265 32.870 32.600 0.007 0.000 1.352 51 M HN -0.207 nan 8.290 nan 0.000 0.464 52 R N 0.753 121.263 120.500 0.017 0.000 2.293 52 R HA -0.087 4.254 4.340 0.002 0.000 0.219 52 R C 1.057 177.370 176.300 0.022 0.000 1.091 52 R CA 0.910 57.024 56.100 0.022 0.000 1.004 52 R CB 0.011 30.325 30.300 0.024 0.000 0.865 52 R HN 0.312 nan 8.270 nan 0.000 0.469 53 K N -1.185 119.226 120.400 0.018 0.000 2.372 53 K HA 0.140 4.461 4.320 0.002 0.000 0.200 53 K C 0.808 177.417 176.600 0.015 0.000 1.022 53 K CA 0.065 56.362 56.287 0.016 0.000 1.125 53 K CB 0.944 33.453 32.500 0.015 0.000 0.855 53 K HN -0.055 nan 8.250 nan 0.000 0.524 54 S N -1.002 114.707 115.700 0.015 0.000 2.549 54 S HA 0.164 4.634 4.470 0.002 0.000 0.225 54 S C 1.119 175.728 174.600 0.014 0.000 1.039 54 S CA 0.286 58.494 58.200 0.013 0.000 0.942 54 S CB 1.357 64.564 63.200 0.011 0.000 0.881 54 S HN 0.482 nan 8.310 nan 0.000 0.503 55 G N 1.887 110.697 108.800 0.018 0.000 2.176 55 G HA2 -0.197 3.764 3.960 0.002 0.000 0.232 55 G HA3 -0.197 3.764 3.960 0.002 0.000 0.232 55 G C -0.029 174.884 174.900 0.022 0.000 0.986 55 G CA -0.354 44.759 45.100 0.021 0.000 0.643 55 G HN 0.262 nan 8.290 nan 0.000 0.522 56 K N 0.581 120.992 120.400 0.018 0.000 2.319 56 K HA 0.413 4.734 4.320 0.002 0.000 0.265 56 K C 0.776 177.388 176.600 0.020 0.000 1.000 56 K CA -0.235 56.062 56.287 0.016 0.000 0.943 56 K CB 1.398 33.904 32.500 0.011 0.000 0.950 56 K HN 0.143 nan 8.250 nan 0.000 0.485 57 V N 2.243 122.168 119.914 0.019 0.000 2.488 57 V HA 0.018 4.139 4.120 0.002 0.000 0.277 57 V C 0.377 176.475 176.094 0.007 0.000 1.046 57 V CA -0.675 61.636 62.300 0.019 0.000 0.986 57 V CB 1.066 32.903 31.823 0.023 0.000 0.989 57 V HN 0.755 nan 8.190 nan 0.000 0.475 58 C N 7.966 127.267 119.300 0.002 0.000 2.264 58 C HA 0.661 5.122 4.460 0.002 0.000 0.324 58 C C 0.488 175.463 174.990 -0.024 0.000 1.267 58 C CA -0.674 58.337 59.018 -0.011 0.000 1.618 58 C CB -0.435 27.298 27.740 -0.010 0.000 2.278 58 C HN 1.011 nan 8.230 nan 0.000 0.499 59 R N 3.920 124.400 120.500 -0.034 0.000 2.943 59 R HA 0.495 4.836 4.340 0.002 0.000 0.246 59 R C -0.139 176.117 176.300 -0.073 0.000 1.201 59 R CA -1.073 54.993 56.100 -0.057 0.000 1.056 59 R CB 0.883 31.147 30.300 -0.059 0.000 1.243 59 R HN 0.772 nan 8.270 nan 0.000 0.498 60 M N 1.384 120.918 119.600 -0.109 0.000 2.235 60 M HA -0.020 4.461 4.480 0.002 0.000 0.336 60 M C -0.524 175.731 176.300 -0.075 0.000 1.146 60 M CA 0.979 56.217 55.300 -0.103 0.000 1.018 60 M CB 0.554 33.067 32.600 -0.146 0.000 1.694 60 M HN 0.526 nan 8.290 nan 0.000 0.451 61 S N 2.875 118.539 115.700 -0.059 0.000 2.593 61 S HA 0.059 4.530 4.470 0.002 0.000 0.269 61 S C -0.298 174.276 174.600 -0.044 0.000 1.334 61 S CA -0.674 57.499 58.200 -0.045 0.000 1.015 61 S CB 0.609 63.787 63.200 -0.038 0.000 0.912 61 S HN 0.747 nan 8.310 nan 0.000 0.541 62 D N 1.519 121.898 120.400 -0.036 0.000 2.434 62 D HA 0.065 4.706 4.640 0.002 0.000 0.252 62 D C -1.609 174.674 176.300 -0.029 0.000 1.185 62 D CA -1.506 52.475 54.000 -0.031 0.000 0.886 62 D CB 0.993 41.778 40.800 -0.025 0.000 1.148 62 D HN 0.087 nan 8.370 nan 0.000 0.483 63 P HA -0.171 nan 4.420 nan 0.000 0.217 63 P C 1.263 178.552 177.300 -0.019 0.000 1.148 63 P CA 1.182 64.268 63.100 -0.023 0.000 0.828 63 P CB 0.228 31.916 31.700 -0.019 0.000 0.783 64 K N 0.070 120.459 120.400 -0.018 0.000 2.057 64 K HA -0.183 4.138 4.320 0.002 0.000 0.207 64 K C 1.960 178.549 176.600 -0.018 0.000 1.049 64 K CA 2.061 58.339 56.287 -0.016 0.000 0.931 64 K CB -0.396 32.096 32.500 -0.014 0.000 0.714 64 K HN 0.057 nan 8.250 nan 0.000 0.440 65 M N -0.167 119.421 119.600 -0.021 0.000 2.175 65 M HA -0.032 4.449 4.480 0.002 0.000 0.264 65 M C 1.599 177.885 176.300 -0.023 0.000 1.063 65 M CA 1.600 56.886 55.300 -0.023 0.000 1.119 65 M CB -0.423 32.161 32.600 -0.027 0.000 1.377 65 M HN 0.070 nan 8.290 nan 0.000 0.415 66 I N 0.239 120.795 120.570 -0.022 0.000 2.226 66 I HA -0.210 3.961 4.170 0.002 0.000 0.245 66 I C 2.513 178.621 176.117 -0.016 0.000 1.100 66 I CA 1.454 62.742 61.300 -0.020 0.000 1.374 66 I CB -0.595 37.392 38.000 -0.022 0.000 1.057 66 I HN 0.344 nan 8.210 nan 0.000 0.413 67 K N 1.223 121.614 120.400 -0.015 0.000 2.097 67 K HA -0.188 4.133 4.320 0.002 0.000 0.206 67 K C 1.594 178.188 176.600 -0.011 0.000 1.049 67 K CA 1.611 57.891 56.287 -0.011 0.000 0.933 67 K CB -0.216 32.278 32.500 -0.010 0.000 0.717 67 K HN 0.184 nan 8.250 nan 0.000 0.442 68 D N 0.111 120.503 120.400 -0.013 0.000 2.178 68 D HA -0.121 4.520 4.640 0.002 0.000 0.201 68 D C 1.819 178.110 176.300 -0.015 0.000 0.980 68 D CA 1.078 55.070 54.000 -0.014 0.000 0.842 68 D CB -0.013 40.777 40.800 -0.017 0.000 0.948 68 D HN 0.298 nan 8.370 nan 0.000 0.472 69 I N 0.170 120.730 120.570 -0.016 0.000 2.233 69 I HA -0.198 3.973 4.170 0.002 0.000 0.243 69 I C 2.399 178.512 176.117 -0.006 0.000 1.093 69 I CA 0.628 61.919 61.300 -0.015 0.000 1.380 69 I CB -0.105 37.883 38.000 -0.019 0.000 1.067 69 I HN -0.091 nan 8.210 nan 0.000 0.413 70 M N 0.365 119.962 119.600 -0.004 0.000 2.144 70 M HA -0.234 4.247 4.480 0.002 0.000 0.260 70 M C 1.672 177.972 176.300 0.001 0.000 1.067 70 M CA 1.678 56.978 55.300 0.000 0.000 1.095 70 M CB -0.564 32.035 32.600 -0.002 0.000 1.365 70 M HN 0.230 nan 8.290 nan 0.000 0.406 71 N N -0.174 118.524 118.700 -0.002 0.000 2.459 71 N HA -0.064 4.677 4.740 0.002 0.000 0.181 71 N C 1.703 177.212 175.510 -0.000 0.000 1.046 71 N CA 1.486 54.535 53.050 -0.002 0.000 0.904 71 N CB -0.233 38.251 38.487 -0.004 0.000 0.964 71 N HN 0.430 nan 8.380 nan 0.000 0.444 72 S N -1.216 114.483 115.700 -0.000 0.000 2.511 72 S HA 0.167 4.638 4.470 0.002 0.000 0.214 72 S C 0.629 175.233 174.600 0.006 0.000 0.997 72 S CA -0.252 57.948 58.200 0.001 0.000 0.908 72 S CB -0.141 63.057 63.200 -0.004 0.000 0.803 72 S HN 0.003 nan 8.310 nan 0.000 0.504 73 V N -2.223 117.696 119.914 0.009 0.000 3.078 73 V HA 0.722 4.843 4.120 0.002 0.000 0.311 73 V C 0.335 176.438 176.094 0.015 0.000 1.138 73 V CA -0.608 61.701 62.300 0.014 0.000 1.007 73 V CB 1.507 33.342 31.823 0.018 0.000 1.045 73 V HN 0.012 nan 8.190 nan 0.000 0.432 74 S N 1.513 117.223 115.700 0.017 0.000 2.517 74 S HA 0.358 4.829 4.470 0.002 0.000 0.214 74 S C 0.769 175.383 174.600 0.022 0.000 0.991 74 S CA 0.369 58.579 58.200 0.017 0.000 0.906 74 S CB -0.386 62.823 63.200 0.015 0.000 0.789 74 S HN 0.820 nan 8.310 nan 0.000 0.513 75 I N 0.341 120.926 120.570 0.025 0.000 2.823 75 I HA 0.395 4.566 4.170 0.002 0.000 0.290 75 I C -2.879 173.263 176.117 0.041 0.000 1.091 75 I CA -2.559 58.760 61.300 0.031 0.000 1.365 75 I CB -0.183 37.834 38.000 0.027 0.000 1.427 75 I HN -0.205 nan 8.210 nan 0.000 0.583 76 P HA 0.148 nan 4.420 nan 0.000 0.269 76 P C -0.867 176.484 177.300 0.084 0.000 1.215 76 P CA -0.120 63.038 63.100 0.097 0.000 0.780 76 P CB 0.767 32.580 31.700 0.187 0.000 0.898 77 V N 3.686 123.656 119.914 0.092 0.000 2.540 77 V HA 0.433 4.554 4.120 0.002 0.000 0.302 77 V C 0.186 176.337 176.094 0.094 0.000 1.035 77 V CA -0.402 61.939 62.300 0.067 0.000 0.873 77 V CB 1.481 33.325 31.823 0.034 0.000 0.992 77 V HN 0.473 nan 8.190 nan 0.000 0.428 78 M N 3.415 123.062 119.600 0.078 0.000 2.644 78 M HA 0.906 5.387 4.480 0.002 0.000 0.316 78 M C -0.258 176.058 176.300 0.027 0.000 1.200 78 M CA -0.595 54.751 55.300 0.077 0.000 0.944 78 M CB 2.244 34.895 32.600 0.085 0.000 1.691 78 M HN 0.712 nan 8.290 nan 0.000 0.471 79 A N 1.304 124.120 122.820 -0.006 0.000 2.556 79 A HA 0.754 5.075 4.320 0.002 0.000 0.294 79 A C -1.389 176.163 177.584 -0.053 0.000 1.091 79 A CA -0.935 51.085 52.037 -0.029 0.000 0.704 79 A CB 1.775 20.750 19.000 -0.041 0.000 1.300 79 A HN 0.802 nan 8.150 nan 0.000 0.406 80 K N 0.162 120.532 120.400 -0.050 0.000 2.118 80 K HA 0.663 4.984 4.320 0.002 0.000 0.254 80 K C -0.555 176.006 176.600 -0.065 0.000 0.961 80 K CA -0.644 55.609 56.287 -0.056 0.000 0.876 80 K CB 1.974 34.445 32.500 -0.048 0.000 1.077 80 K HN 0.801 nan 8.250 nan 0.000 0.440 81 V N -1.258 118.623 119.914 -0.054 0.000 3.040 81 V HA 0.538 4.659 4.120 0.002 0.000 0.312 81 V C -0.476 175.591 176.094 -0.046 0.000 1.115 81 V CA -1.370 60.896 62.300 -0.056 0.000 0.998 81 V CB 1.725 33.531 31.823 -0.029 0.000 1.042 81 V HN 0.678 nan 8.190 nan 0.000 0.433 82 R N 1.593 122.060 120.500 -0.054 0.000 2.643 82 R HA 0.463 4.804 4.340 0.002 0.000 0.270 82 R C -0.149 176.107 176.300 -0.073 0.000 1.061 82 R CA -0.354 55.710 56.100 -0.061 0.000 1.107 82 R CB 0.570 30.853 30.300 -0.028 0.000 0.999 82 R HN 0.708 nan 8.270 nan 0.000 0.460 83 I N 2.154 122.615 120.570 -0.181 0.000 2.741 83 I HA -0.159 4.012 4.170 0.002 0.000 0.288 83 I C 1.447 177.414 176.117 -0.249 0.000 1.192 83 I CA 1.431 62.552 61.300 -0.298 0.000 1.426 83 I CB 0.323 38.009 38.000 -0.524 0.000 1.367 83 I HN 1.024 nan 8.210 nan 0.000 0.563 84 G N 4.308 113.013 108.800 -0.159 0.000 2.179 84 G HA2 -0.343 3.618 3.960 0.002 0.000 0.260 84 G HA3 -0.343 3.618 3.960 0.002 0.000 0.260 84 G C 0.363 175.282 174.900 0.032 0.000 0.977 84 G CA 0.126 45.210 45.100 -0.026 0.000 0.641 84 G HN 0.812 nan 8.290 nan 0.000 0.533 85 H N 0.651 119.679 119.070 -0.070 0.000 2.923 85 H HA 0.447 5.003 4.556 0.001 0.000 0.251 85 H C 1.768 177.056 175.328 -0.067 0.000 1.741 85 H CA -0.353 55.606 56.048 -0.148 0.000 1.387 85 H CB -0.515 29.168 29.762 -0.132 0.000 1.740 85 H HN 0.380 nan 8.280 nan 0.000 0.544 86 F N 1.002 121.082 119.950 0.216 0.000 2.365 86 F HA -0.078 4.450 4.527 0.002 0.000 0.300 86 F C 1.278 177.291 175.800 0.355 0.000 1.090 86 F CA 0.228 58.401 58.000 0.289 0.000 1.408 86 F CB -0.774 38.385 39.000 0.264 0.000 1.060 86 F HN 0.226 nan 8.300 nan 0.000 0.534 87 V N 0.824 120.833 119.914 0.157 0.000 2.407 87 V HA -0.184 3.937 4.120 0.002 0.000 0.245 87 V C 2.381 178.571 176.094 0.160 0.000 1.041 87 V CA 1.850 64.274 62.300 0.207 0.000 1.040 87 V CB -0.646 31.235 31.823 0.096 0.000 0.671 87 V HN 0.333 nan 8.190 nan 0.000 0.455 88 E N 0.519 120.750 120.200 0.051 0.000 2.097 88 E HA -0.265 4.086 4.350 0.002 0.000 0.196 88 E C 2.316 178.927 176.600 0.017 0.000 1.000 88 E CA 1.515 57.833 56.400 -0.138 0.000 0.804 88 E CB -0.302 29.163 29.700 -0.392 0.000 0.740 88 E HN 0.605 nan 8.360 nan 0.000 0.454 89 A N 1.000 123.894 122.820 0.123 0.000 1.930 89 A HA -0.241 4.080 4.320 0.002 0.000 0.217 89 A C 2.014 179.784 177.584 0.311 0.000 1.175 89 A CA 1.341 53.450 52.037 0.121 0.000 0.627 89 A CB -0.393 18.629 19.000 0.038 0.000 0.815 89 A HN 0.189 nan 8.150 nan 0.000 0.443 90 Q N -0.506 119.572 119.800 0.464 0.000 2.124 90 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 90 Q C 1.948 178.065 176.000 0.194 0.000 0.977 90 Q CA 1.543 57.579 55.803 0.388 0.000 0.850 90 Q CB -0.330 28.578 28.738 0.284 0.000 0.901 90 Q HN 0.752 nan 8.270 nan 0.000 0.429 91 I N 0.172 120.817 120.570 0.126 0.000 2.202 91 I HA -0.250 3.921 4.170 0.002 0.000 0.242 91 I C 1.945 178.085 176.117 0.038 0.000 1.091 91 I CA 0.691 62.027 61.300 0.059 0.000 1.368 91 I CB -0.176 37.837 38.000 0.020 0.000 1.058 91 I HN 0.230 nan 8.210 nan 0.000 0.410 92 I N 0.708 121.293 120.570 0.025 0.000 2.315 92 I HA -0.266 3.905 4.170 0.002 0.000 0.248 92 I C 2.526 178.642 176.117 -0.003 0.000 1.117 92 I CA 1.522 62.814 61.300 -0.013 0.000 1.404 92 I CB -1.210 36.754 38.000 -0.060 0.000 1.071 92 I HN 0.386 nan 8.210 nan 0.000 0.419 93 E N 1.183 121.412 120.200 0.048 0.000 2.077 93 E HA -0.207 4.144 4.350 0.002 0.000 0.193 93 E C 2.275 178.906 176.600 0.052 0.000 0.989 93 E CA 1.463 57.906 56.400 0.073 0.000 0.800 93 E CB 0.044 29.877 29.700 0.223 0.000 0.746 93 E HN 0.409 nan 8.360 nan 0.000 0.452 94 A N 0.830 123.685 122.820 0.058 0.000 2.019 94 A HA -0.142 4.179 4.320 0.002 0.000 0.219 94 A C 2.066 179.660 177.584 0.016 0.000 1.164 94 A CA 1.019 53.077 52.037 0.035 0.000 0.644 94 A CB -0.465 18.557 19.000 0.037 0.000 0.805 94 A HN 0.387 nan 8.150 nan 0.000 0.449 95 L N -0.297 120.931 121.223 0.009 0.000 2.376 95 L HA 0.019 4.360 4.340 0.002 0.000 0.219 95 L C 0.439 177.304 176.870 -0.008 0.000 1.133 95 L CA 1.504 56.343 54.840 -0.002 0.000 0.816 95 L CB -0.635 41.419 42.059 -0.008 0.000 0.933 95 L HN 0.584 nan 8.230 nan 0.000 0.449 96 E N -0.628 119.566 120.200 -0.010 0.000 2.442 96 E HA -0.177 4.174 4.350 0.002 0.000 0.256 96 E C 0.238 176.819 176.600 -0.032 0.000 1.095 96 E CA 0.445 56.833 56.400 -0.021 0.000 0.747 96 E CB -2.580 27.111 29.700 -0.015 0.000 1.310 96 E HN 0.448 nan 8.360 nan 0.000 0.396 97 V N -2.211 117.680 119.914 -0.039 0.000 3.096 97 V HA 0.036 4.157 4.120 0.002 0.000 0.306 97 V C 1.280 177.329 176.094 -0.075 0.000 1.088 97 V CA 0.398 62.673 62.300 -0.041 0.000 1.129 97 V CB 1.152 32.949 31.823 -0.043 0.000 1.014 97 V HN 0.095 nan 8.190 nan 0.000 0.486 98 D N 0.582 120.950 120.400 -0.052 0.000 2.213 98 D HA 0.115 4.756 4.640 0.002 0.000 0.205 98 D C -0.262 175.787 176.300 -0.419 0.000 0.961 98 D CA 1.686 55.589 54.000 -0.163 0.000 0.853 98 D CB 0.213 41.010 40.800 -0.006 0.000 0.967 98 D HN 0.725 nan 8.370 nan 0.000 0.496 99 Y N -0.671 119.564 120.300 -0.108 0.000 2.544 99 Y HA 0.426 4.977 4.550 0.002 0.000 0.342 99 Y C -0.398 175.359 175.900 -0.237 0.000 1.062 99 Y CA -0.895 57.111 58.100 -0.158 0.000 1.023 99 Y CB 1.962 40.363 38.460 -0.098 0.000 1.308 99 Y HN -0.338 nan 8.280 nan 0.000 0.457 100 I N 2.176 122.583 120.570 -0.271 0.000 2.404 100 I HA 0.254 4.425 4.170 0.002 0.000 0.293 100 I C -1.004 174.971 176.117 -0.236 0.000 0.992 100 I CA -0.672 60.376 61.300 -0.420 0.000 1.149 100 I CB 1.533 38.941 38.000 -0.985 0.000 1.315 100 I HN 0.536 nan 8.210 nan 0.000 0.446 101 D N 6.476 126.813 120.400 -0.104 0.000 2.412 101 D HA 0.061 4.702 4.640 0.002 0.000 0.224 101 D C -0.229 176.076 176.300 0.007 0.000 1.093 101 D CA -0.253 53.725 54.000 -0.037 0.000 0.850 101 D CB 0.979 41.735 40.800 -0.073 0.000 1.046 101 D HN 0.487 nan 8.370 nan 0.000 0.507 102 E N 2.869 123.136 120.200 0.112 0.000 2.003 102 E HA 0.139 4.490 4.350 0.002 0.000 0.279 102 E C -0.993 175.618 176.600 0.019 0.000 1.132 102 E CA -0.196 56.266 56.400 0.102 0.000 0.888 102 E CB 0.321 30.127 29.700 0.176 0.000 1.056 102 E HN 0.175 nan 8.360 nan 0.000 0.399 103 S N 3.659 119.340 115.700 -0.031 0.000 2.449 103 S HA 0.058 4.529 4.470 0.002 0.000 0.310 103 S C 0.934 175.488 174.600 -0.077 0.000 1.096 103 S CA -0.799 57.366 58.200 -0.058 0.000 1.095 103 S CB 1.191 64.351 63.200 -0.066 0.000 1.007 103 S HN 0.666 nan 8.310 nan 0.000 0.474 104 E N 4.386 124.545 120.200 -0.068 0.000 2.409 104 E HA -0.096 4.255 4.350 0.002 0.000 0.198 104 E C 1.533 178.099 176.600 -0.057 0.000 1.024 104 E CA 1.271 57.625 56.400 -0.076 0.000 0.861 104 E CB -0.603 29.072 29.700 -0.041 0.000 0.788 104 E HN 0.581 nan 8.360 nan 0.000 0.521 105 V N -1.162 118.724 119.914 -0.046 0.000 3.406 105 V HA 0.195 4.316 4.120 0.002 0.000 0.263 105 V C 1.368 177.444 176.094 -0.031 0.000 1.172 105 V CA -0.013 62.270 62.300 -0.028 0.000 1.140 105 V CB -0.559 31.251 31.823 -0.022 0.000 0.784 105 V HN 0.031 nan 8.190 nan 0.000 0.467 106 L N 0.717 121.910 121.223 -0.050 0.000 2.454 106 L HA 0.398 4.739 4.340 0.002 0.000 0.256 106 L C 0.627 177.458 176.870 -0.064 0.000 1.136 106 L CA -0.405 54.405 54.840 -0.051 0.000 0.804 106 L CB 0.777 42.800 42.059 -0.060 0.000 1.181 106 L HN 0.030 nan 8.230 nan 0.000 0.469 107 T N 1.853 116.379 114.554 -0.046 0.000 2.752 107 T HA 0.192 4.543 4.350 0.002 0.000 0.295 107 T C -2.320 172.308 174.700 -0.119 0.000 0.923 107 T CA -0.921 61.157 62.100 -0.038 0.000 1.112 107 T CB 0.529 69.406 68.868 0.016 0.000 0.884 107 T HN 0.274 nan 8.240 nan 0.000 0.525 108 P HA 0.126 nan 4.420 nan 0.000 0.264 108 P C 0.165 177.262 177.300 -0.338 0.000 1.183 108 P CA -0.046 62.745 63.100 -0.515 0.000 0.763 108 P CB 0.509 31.449 31.700 -1.266 0.000 0.807 109 A N 2.520 125.192 122.820 -0.247 0.000 2.044 109 A HA 0.047 4.368 4.320 0.002 0.000 0.213 109 A C 0.667 178.167 177.584 -0.141 0.000 1.169 109 A CA 1.032 52.987 52.037 -0.136 0.000 0.724 109 A CB -0.071 18.875 19.000 -0.091 0.000 0.840 109 A HN 0.491 nan 8.150 nan 0.000 0.463 110 D N -2.222 118.051 120.400 -0.213 0.000 2.575 110 D HA 0.289 4.930 4.640 0.002 0.000 0.250 110 D C -0.687 175.517 176.300 -0.160 0.000 1.279 110 D CA -0.605 53.342 54.000 -0.088 0.000 0.925 110 D CB 0.581 41.377 40.800 -0.007 0.000 1.261 110 D HN 0.266 nan 8.370 nan 0.000 0.567 111 W N 2.084 123.360 121.300 -0.042 0.000 3.180 111 W HA 0.030 4.690 4.660 0.001 0.000 0.254 111 W C 1.920 178.398 176.519 -0.068 0.000 1.318 111 W CA 0.574 57.888 57.345 -0.050 0.000 1.608 111 W CB 0.574 30.013 29.460 -0.036 0.000 1.124 111 W HN 0.468 nan 8.180 nan 0.000 0.694 112 T N -5.586 108.998 114.554 0.049 0.000 2.964 112 T HA 0.149 4.500 4.350 0.002 0.000 0.250 112 T C 0.265 174.741 174.700 -0.373 0.000 0.982 112 T CA 0.169 62.168 62.100 -0.168 0.000 0.959 112 T CB 0.015 68.705 68.868 -0.296 0.000 1.141 112 T HN -0.142 nan 8.240 nan 0.000 0.494 113 H N 1.221 120.343 119.070 0.087 0.000 2.609 113 H HA 0.441 4.998 4.556 0.002 0.000 0.344 113 H C -0.472 174.905 175.328 0.080 0.000 1.040 113 H CA -0.713 55.395 56.048 0.100 0.000 1.216 113 H CB 1.148 30.958 29.762 0.080 0.000 1.529 113 H HN 0.317 nan 8.280 nan 0.000 0.519 114 H N 1.790 120.916 119.070 0.092 0.000 2.597 114 H HA 0.199 4.756 4.556 0.002 0.000 0.370 114 H C 0.768 176.122 175.328 0.042 0.000 1.281 114 H CA -0.458 55.607 56.048 0.029 0.000 1.422 114 H CB 1.674 31.421 29.762 -0.026 0.000 1.524 114 H HN 0.419 nan 8.280 nan 0.000 0.607 115 I N 1.333 121.968 120.570 0.109 0.000 2.752 115 I HA -0.120 4.051 4.170 0.002 0.000 0.287 115 I C 0.677 176.769 176.117 -0.042 0.000 1.188 115 I CA 0.662 61.992 61.300 0.050 0.000 1.427 115 I CB 0.240 38.196 38.000 -0.074 0.000 1.365 115 I HN 0.407 nan 8.210 nan 0.000 0.585 116 E N 6.641 126.836 120.200 -0.007 0.000 1.775 116 E HA 0.005 4.356 4.350 0.002 0.000 0.266 116 E C 0.470 177.074 176.600 0.006 0.000 1.191 116 E CA -0.041 56.340 56.400 -0.031 0.000 1.048 116 E CB 0.253 29.917 29.700 -0.060 0.000 1.081 116 E HN 0.443 nan 8.360 nan 0.000 0.434 117 K N 1.238 121.535 120.400 -0.171 0.000 2.217 117 K HA -0.117 4.204 4.320 0.002 0.000 0.202 117 K C 1.114 177.740 176.600 0.044 0.000 1.051 117 K CA 1.064 57.152 56.287 -0.331 0.000 0.952 117 K CB 0.131 32.213 32.500 -0.698 0.000 0.736 117 K HN 0.368 nan 8.250 nan 0.000 0.453 118 D N 0.785 121.204 120.400 0.032 0.000 2.371 118 D HA -0.119 4.522 4.640 0.002 0.000 0.234 118 D C 0.634 176.978 176.300 0.073 0.000 1.049 118 D CA 0.711 54.747 54.000 0.060 0.000 0.907 118 D CB -0.007 40.803 40.800 0.017 0.000 0.891 118 D HN 0.107 nan 8.370 nan 0.000 0.531 119 K N -0.811 119.656 120.400 0.112 0.000 2.373 119 K HA 0.194 4.515 4.320 0.002 0.000 0.202 119 K C -0.335 176.203 176.600 -0.104 0.000 1.025 119 K CA -0.254 56.022 56.287 -0.019 0.000 1.115 119 K CB 0.531 32.960 32.500 -0.118 0.000 0.858 119 K HN 0.076 nan 8.250 nan 0.000 0.525 120 F N 0.375 120.370 119.950 0.076 0.000 2.541 120 F HA 0.282 4.811 4.527 0.002 0.000 0.331 120 F C 1.416 177.276 175.800 0.100 0.000 1.057 120 F CA -0.927 57.154 58.000 0.134 0.000 0.975 120 F CB 1.326 40.518 39.000 0.320 0.000 1.246 120 F HN -0.377 nan 8.300 nan 0.000 0.484 121 K N 0.509 121.061 120.400 0.255 0.000 2.168 121 K HA 0.116 4.436 4.320 0.002 0.000 0.201 121 K C 0.169 176.836 176.600 0.113 0.000 1.049 121 K CA 0.426 56.794 56.287 0.135 0.000 0.974 121 K CB 0.119 32.660 32.500 0.069 0.000 0.792 121 K HN 0.354 nan 8.250 nan 0.000 0.463 122 V N 4.997 124.981 119.914 0.117 0.000 2.655 122 V HA 0.075 4.196 4.120 0.002 0.000 0.300 122 V C -2.252 173.831 176.094 -0.018 0.000 1.044 122 V CA -1.639 60.644 62.300 -0.030 0.000 1.095 122 V CB 0.756 32.515 31.823 -0.106 0.000 0.952 122 V HN 0.111 nan 8.190 nan 0.000 0.485 123 P HA 0.238 nan 4.420 nan 0.000 0.275 123 P C -1.142 176.168 177.300 0.016 0.000 1.228 123 P CA 0.072 63.191 63.100 0.031 0.000 0.786 123 P CB 0.482 32.176 31.700 -0.011 0.000 0.927 124 F N 0.645 120.612 119.950 0.028 0.000 2.492 124 F HA 0.410 4.938 4.527 0.001 0.000 0.327 124 F C 0.523 176.343 175.800 0.033 0.000 1.079 124 F CA -0.891 57.115 58.000 0.011 0.000 0.967 124 F CB 2.058 41.032 39.000 -0.044 0.000 1.169 124 F HN 0.038 nan 8.300 nan 0.000 0.472 125 V N 3.204 123.226 119.914 0.180 0.000 2.513 125 V HA 0.636 4.757 4.120 0.002 0.000 0.299 125 V C -1.102 175.031 176.094 0.066 0.000 1.035 125 V CA -0.431 61.917 62.300 0.081 0.000 0.889 125 V CB 1.151 32.974 31.823 -0.001 0.000 0.988 125 V HN 0.898 nan 8.190 nan 0.000 0.440 126 C N 4.360 123.677 119.300 0.029 0.000 2.802 126 C HA 0.842 5.303 4.460 0.002 0.000 0.307 126 C C 0.698 175.672 174.990 -0.028 0.000 1.222 126 C CA -0.571 58.454 59.018 0.012 0.000 1.580 126 C CB 1.380 29.129 27.740 0.016 0.000 2.119 126 C HN 1.136 nan 8.230 nan 0.000 0.479 127 G N 0.679 109.459 108.800 -0.033 0.000 2.448 127 G HA2 0.675 4.636 3.960 0.002 0.000 0.285 127 G HA3 0.675 4.636 3.960 0.002 0.000 0.285 127 G C -0.773 174.098 174.900 -0.048 0.000 1.176 127 G CA 0.062 45.137 45.100 -0.042 0.000 0.852 127 G HN 1.373 nan 8.290 nan 0.000 0.530 128 A N 0.994 123.778 122.820 -0.061 0.000 2.547 128 A HA 0.641 4.962 4.320 0.002 0.000 0.297 128 A C 0.384 177.847 177.584 -0.201 0.000 1.056 128 A CA -0.450 51.526 52.037 -0.102 0.000 0.688 128 A CB 1.527 20.488 19.000 -0.065 0.000 1.282 128 A HN 0.839 nan 8.150 nan 0.000 0.400 129 K N 0.238 120.454 120.400 -0.307 0.000 2.367 129 K HA 0.296 4.617 4.320 0.002 0.000 0.195 129 K C -0.261 176.199 176.600 -0.235 0.000 1.060 129 K CA 0.969 56.907 56.287 -0.581 0.000 1.022 129 K CB 0.232 32.350 32.500 -0.638 0.000 0.894 129 K HN 0.710 nan 8.250 nan 0.000 0.540 130 D N -0.843 119.483 120.400 -0.123 0.000 2.677 130 D HA 0.033 4.674 4.640 0.002 0.000 0.298 130 D C 0.445 176.723 176.300 -0.037 0.000 1.250 130 D CA -0.881 53.087 54.000 -0.052 0.000 0.888 130 D CB 0.563 41.340 40.800 -0.038 0.000 1.397 130 D HN -0.106 nan 8.370 nan 0.000 0.461 131 L N 0.710 121.921 121.223 -0.019 0.000 2.027 131 L HA 0.191 4.532 4.340 0.002 0.000 0.206 131 L C 2.144 179.001 176.870 -0.023 0.000 1.074 131 L CA 2.693 57.524 54.840 -0.015 0.000 0.745 131 L CB -1.064 40.991 42.059 -0.006 0.000 0.898 131 L HN 0.722 nan 8.230 nan 0.000 0.433 132 G N -1.091 107.693 108.800 -0.025 0.000 2.476 132 G HA2 -0.286 3.675 3.960 0.002 0.000 0.218 132 G HA3 -0.286 3.675 3.960 0.002 0.000 0.218 132 G C 1.465 176.338 174.900 -0.045 0.000 1.164 132 G CA 0.886 45.969 45.100 -0.029 0.000 0.768 132 G HN 0.531 nan 8.290 nan 0.000 0.560 133 E N 0.472 120.638 120.200 -0.056 0.000 2.077 133 E HA -0.094 4.257 4.350 0.002 0.000 0.193 133 E C 2.986 179.537 176.600 -0.082 0.000 0.989 133 E CA 0.783 57.136 56.400 -0.079 0.000 0.800 133 E CB -0.212 29.436 29.700 -0.087 0.000 0.746 133 E HN 0.411 nan 8.360 nan 0.000 0.452 134 A N 1.293 124.077 122.820 -0.059 0.000 1.902 134 A HA -0.170 4.151 4.320 0.002 0.000 0.217 134 A C 2.202 179.762 177.584 -0.041 0.000 1.181 134 A CA 1.118 53.129 52.037 -0.043 0.000 0.623 134 A CB -0.633 18.354 19.000 -0.021 0.000 0.818 134 A HN 0.136 nan 8.150 nan 0.000 0.443 135 L N -1.360 119.842 121.223 -0.036 0.000 2.093 135 L HA -0.147 4.194 4.340 0.002 0.000 0.208 135 L C 2.857 179.700 176.870 -0.045 0.000 1.085 135 L CA 1.181 56.002 54.840 -0.031 0.000 0.755 135 L CB -0.524 41.522 42.059 -0.022 0.000 0.904 135 L HN 0.372 nan 8.230 nan 0.000 0.435 136 R N -0.320 120.142 120.500 -0.064 0.000 2.081 136 R HA -0.104 4.237 4.340 0.002 0.000 0.235 136 R C 2.482 178.716 176.300 -0.111 0.000 1.131 136 R CA 0.961 57.010 56.100 -0.085 0.000 0.960 136 R CB -0.195 30.042 30.300 -0.105 0.000 0.856 136 R HN 0.279 nan 8.270 nan 0.000 0.436 137 R N 0.703 121.125 120.500 -0.130 0.000 2.081 137 R HA -0.071 4.270 4.340 0.002 0.000 0.235 137 R C 2.257 178.513 176.300 -0.073 0.000 1.131 137 R CA 1.208 57.230 56.100 -0.129 0.000 0.960 137 R CB -0.662 29.567 30.300 -0.117 0.000 0.856 137 R HN 0.309 nan 8.270 nan 0.000 0.436 138 I N 1.257 121.799 120.570 -0.046 0.000 2.226 138 I HA -0.279 3.892 4.170 0.002 0.000 0.245 138 I C 2.165 178.268 176.117 -0.024 0.000 1.100 138 I CA 1.302 62.590 61.300 -0.021 0.000 1.374 138 I CB -0.367 37.628 38.000 -0.008 0.000 1.057 138 I HN 0.144 nan 8.210 nan 0.000 0.413 139 N N 1.138 119.819 118.700 -0.032 0.000 2.166 139 N HA -0.215 4.526 4.740 0.002 0.000 0.186 139 N C 1.657 177.147 175.510 -0.033 0.000 1.019 139 N CA 1.466 54.500 53.050 -0.027 0.000 0.856 139 N CB -0.015 38.456 38.487 -0.028 0.000 0.993 139 N HN 0.334 nan 8.380 nan 0.000 0.426 140 E N -1.690 118.480 120.200 -0.050 0.000 2.347 140 E HA 0.100 4.451 4.350 0.002 0.000 0.196 140 E C 0.843 177.403 176.600 -0.068 0.000 1.008 140 E CA 0.670 57.035 56.400 -0.060 0.000 0.852 140 E CB 0.055 29.707 29.700 -0.079 0.000 0.783 140 E HN 0.502 nan 8.360 nan 0.000 0.505 141 G N 0.287 109.056 108.800 -0.052 0.000 2.198 141 G HA2 -0.147 3.814 3.960 0.002 0.000 0.156 141 G HA3 -0.147 3.814 3.960 0.002 0.000 0.156 141 G C 0.250 175.146 174.900 -0.006 0.000 1.012 141 G CA -0.308 44.775 45.100 -0.028 0.000 0.692 141 G HN 0.409 nan 8.290 nan 0.000 0.492 142 A N 0.320 123.131 122.820 -0.015 0.000 2.540 142 A HA 0.681 5.002 4.320 0.002 0.000 0.239 142 A C 1.559 179.187 177.584 0.074 0.000 1.061 142 A CA 1.341 53.405 52.037 0.046 0.000 0.758 142 A CB 0.644 19.659 19.000 0.024 0.000 0.991 142 A HN 1.733 nan 8.150 nan 0.000 0.502 143 A N 2.390 125.281 122.820 0.119 0.000 2.169 143 A HA 0.470 4.791 4.320 0.002 0.000 0.210 143 A C 0.731 178.365 177.584 0.083 0.000 1.168 143 A CA 0.967 53.067 52.037 0.105 0.000 0.813 143 A CB -0.020 19.060 19.000 0.134 0.000 0.861 143 A HN 0.988 nan 8.150 nan 0.000 0.481 144 M N 0.463 120.105 119.600 0.070 0.000 2.421 144 M HA 0.508 4.989 4.480 0.002 0.000 0.287 144 M C -2.337 173.981 176.300 0.030 0.000 1.183 144 M CA -0.663 54.651 55.300 0.024 0.000 0.916 144 M CB 1.615 34.173 32.600 -0.070 0.000 1.701 144 M HN -0.034 nan 8.290 nan 0.000 0.470 145 I N 3.662 124.261 120.570 0.048 0.000 2.648 145 I HA 0.619 4.790 4.170 0.002 0.000 0.304 145 I C -0.368 175.804 176.117 0.092 0.000 1.009 145 I CA -0.473 60.857 61.300 0.049 0.000 1.114 145 I CB 1.985 40.014 38.000 0.047 0.000 1.293 145 I HN 0.811 nan 8.210 nan 0.000 0.449 146 R N 0.996 121.529 120.500 0.056 0.000 2.808 146 R HA 0.641 4.982 4.340 0.002 0.000 0.272 146 R C -0.530 175.809 176.300 0.065 0.000 0.995 146 R CA -0.784 55.372 56.100 0.094 0.000 0.917 146 R CB 1.167 31.455 30.300 -0.021 0.000 1.217 146 R HN 0.623 nan 8.270 nan 0.000 0.471 147 T N -0.907 113.714 114.554 0.111 0.000 2.856 147 T HA 0.148 4.499 4.350 0.002 0.000 0.306 147 T C 0.640 175.423 174.700 0.138 0.000 1.062 147 T CA -0.458 61.738 62.100 0.159 0.000 1.083 147 T CB 1.006 69.987 68.868 0.189 0.000 0.984 147 T HN 0.703 nan 8.240 nan 0.000 0.542 148 K N 1.504 122.053 120.400 0.249 0.000 2.098 148 K HA 0.243 4.564 4.320 0.002 0.000 0.203 148 K C 1.680 178.387 176.600 0.178 0.000 1.051 148 K CA 0.592 56.977 56.287 0.163 0.000 0.957 148 K CB -0.838 31.725 32.500 0.104 0.000 0.738 148 K HN 0.984 nan 8.250 nan 0.000 0.447 149 G N 1.804 110.737 108.800 0.222 0.000 2.574 149 G HA2 -0.322 3.639 3.960 0.002 0.000 0.282 149 G HA3 -0.322 3.639 3.960 0.002 0.000 0.282 149 G C -0.520 174.397 174.900 0.028 0.000 1.257 149 G CA 0.301 45.394 45.100 -0.012 0.000 0.956 149 G HN 0.325 nan 8.290 nan 0.000 0.560 150 E N -0.192 120.009 120.200 0.003 0.000 2.460 150 E HA 0.635 4.986 4.350 0.002 0.000 0.249 150 E C 0.316 176.925 176.600 0.016 0.000 0.962 150 E CA 0.421 56.831 56.400 0.017 0.000 0.787 150 E CB 0.678 30.382 29.700 0.007 0.000 1.341 150 E HN 1.247 nan 8.360 nan 0.000 0.407 151 A N 2.263 125.095 122.820 0.021 0.000 2.488 151 A HA 0.507 4.828 4.320 0.002 0.000 0.249 151 A C 1.407 179.003 177.584 0.020 0.000 1.083 151 A CA 0.788 52.837 52.037 0.019 0.000 0.768 151 A CB -0.170 18.838 19.000 0.014 0.000 1.017 151 A HN 1.207 nan 8.150 nan 0.000 0.496 152 G N 1.426 110.240 108.800 0.023 0.000 2.199 152 G HA2 -0.302 3.659 3.960 0.002 0.000 0.254 152 G HA3 -0.302 3.659 3.960 0.002 0.000 0.254 152 G C 1.036 175.947 174.900 0.019 0.000 0.982 152 G CA 1.349 46.463 45.100 0.024 0.000 0.632 152 G HN 1.945 nan 8.290 nan 0.000 0.529 153 T N -2.278 112.285 114.554 0.016 0.000 3.035 153 T HA 0.405 4.756 4.350 0.002 0.000 0.259 153 T C 2.596 177.301 174.700 0.009 0.000 1.078 153 T CA 1.786 63.892 62.100 0.011 0.000 1.132 153 T CB 0.057 68.930 68.868 0.008 0.000 0.900 153 T HN 2.205 nan 8.240 nan 0.000 0.480 154 G N 1.455 110.261 108.800 0.009 0.000 2.168 154 G HA2 -0.232 3.729 3.960 0.002 0.000 0.263 154 G HA3 -0.232 3.729 3.960 0.002 0.000 0.263 154 G C -0.209 174.691 174.900 0.000 0.000 0.977 154 G CA 0.236 45.340 45.100 0.006 0.000 0.659 154 G HN 0.740 nan 8.290 nan 0.000 0.533 155 D N 0.140 120.538 120.400 -0.004 0.000 2.359 155 D HA 0.465 5.106 4.640 0.002 0.000 0.230 155 D C 1.267 177.554 176.300 -0.021 0.000 1.118 155 D CA -0.108 53.885 54.000 -0.011 0.000 0.844 155 D CB 1.347 42.140 40.800 -0.011 0.000 1.059 155 D HN 0.065 nan 8.370 nan 0.000 0.493 156 V N 3.817 123.719 119.914 -0.021 0.000 2.913 156 V HA -0.173 3.947 4.120 0.002 0.000 0.260 156 V C 2.104 178.167 176.094 -0.051 0.000 1.098 156 V CA 2.228 64.510 62.300 -0.030 0.000 1.121 156 V CB -0.398 31.412 31.823 -0.021 0.000 0.714 156 V HN 0.691 nan 8.190 nan 0.000 0.487 157 S N -0.874 114.795 115.700 -0.050 0.000 2.399 157 S HA -0.196 4.275 4.470 0.002 0.000 0.231 157 S C 1.802 176.334 174.600 -0.114 0.000 1.022 157 S CA 1.361 59.523 58.200 -0.062 0.000 0.983 157 S CB -0.378 62.797 63.200 -0.042 0.000 0.803 157 S HN 0.683 nan 8.310 nan 0.000 0.480 158 E N 1.793 121.904 120.200 -0.148 0.000 2.072 158 E HA 0.050 4.401 4.350 0.002 0.000 0.190 158 E C 2.498 178.791 176.600 -0.510 0.000 0.982 158 E CA 1.136 57.354 56.400 -0.303 0.000 0.803 158 E CB -0.707 28.858 29.700 -0.224 0.000 0.755 158 E HN 0.673 nan 8.360 nan 0.000 0.453 159 A N 1.091 123.749 122.820 -0.269 0.000 1.902 159 A HA -0.147 4.174 4.320 0.002 0.000 0.217 159 A C 2.611 180.122 177.584 -0.122 0.000 1.181 159 A CA 1.468 53.403 52.037 -0.170 0.000 0.623 159 A CB -0.726 18.242 19.000 -0.054 0.000 0.818 159 A HN 0.127 nan 8.150 nan 0.000 0.443 160 V N 0.475 120.328 119.914 -0.103 0.000 2.287 160 V HA -0.312 3.809 4.120 0.002 0.000 0.248 160 V C 2.561 178.626 176.094 -0.050 0.000 1.053 160 V CA 2.461 64.726 62.300 -0.059 0.000 1.027 160 V CB -0.711 31.084 31.823 -0.046 0.000 0.646 160 V HN 0.729 nan 8.190 nan 0.000 0.447 161 K N -0.550 119.793 120.400 -0.094 0.000 2.063 161 K HA -0.246 4.075 4.320 0.002 0.000 0.208 161 K C 2.074 178.721 176.600 0.078 0.000 1.048 161 K CA 2.174 58.440 56.287 -0.035 0.000 0.928 161 K CB -0.286 32.174 32.500 -0.068 0.000 0.713 161 K HN 0.702 nan 8.250 nan 0.000 0.442 162 H N -0.596 118.478 119.070 0.007 0.000 2.333 162 H HA -0.089 4.468 4.556 0.001 0.000 0.302 162 H C 2.186 177.519 175.328 0.008 0.000 1.075 162 H CA 0.926 56.979 56.048 0.008 0.000 1.348 162 H CB 0.063 29.831 29.762 0.010 0.000 1.393 162 H HN 0.158 nan 8.280 nan 0.000 0.509 163 I N 1.171 121.813 120.570 0.120 0.000 2.226 163 I HA -0.222 3.949 4.170 0.002 0.000 0.245 163 I C 2.198 178.341 176.117 0.044 0.000 1.100 163 I CA 1.189 62.527 61.300 0.064 0.000 1.374 163 I CB -0.143 37.876 38.000 0.031 0.000 1.057 163 I HN 0.078 nan 8.210 nan 0.000 0.413 164 R N 0.127 120.650 120.500 0.038 0.000 2.073 164 R HA -0.170 4.171 4.340 0.002 0.000 0.234 164 R C 2.456 178.776 176.300 0.034 0.000 1.134 164 R CA 1.517 57.634 56.100 0.028 0.000 0.952 164 R CB -0.884 29.428 30.300 0.020 0.000 0.850 164 R HN 0.429 nan 8.270 nan 0.000 0.433 165 R N 0.735 121.266 120.500 0.052 0.000 2.081 165 R HA -0.058 4.283 4.340 0.002 0.000 0.235 165 R C 2.388 178.706 176.300 0.031 0.000 1.131 165 R CA 1.259 57.386 56.100 0.045 0.000 0.960 165 R CB -0.231 30.107 30.300 0.062 0.000 0.856 165 R HN 0.150 nan 8.270 nan 0.000 0.436 166 I N 0.145 120.736 120.570 0.034 0.000 2.179 166 I HA -0.270 3.901 4.170 0.002 0.000 0.242 166 I C 2.154 178.282 176.117 0.019 0.000 1.088 166 I CA 1.675 62.989 61.300 0.022 0.000 1.357 166 I CB -0.480 37.535 38.000 0.025 0.000 1.051 166 I HN 0.234 nan 8.210 nan 0.000 0.409 167 T N -0.064 114.502 114.554 0.021 0.000 2.720 167 T HA -0.263 4.088 4.350 0.002 0.000 0.268 167 T C 1.823 176.531 174.700 0.014 0.000 1.037 167 T CA 1.739 63.848 62.100 0.016 0.000 1.144 167 T CB -0.292 68.584 68.868 0.014 0.000 0.864 167 T HN 0.451 nan 8.240 nan 0.000 0.444 168 E N 0.917 121.126 120.200 0.016 0.000 2.072 168 E HA -0.164 4.187 4.350 0.002 0.000 0.191 168 E C 2.058 178.665 176.600 0.011 0.000 0.985 168 E CA 1.043 57.451 56.400 0.013 0.000 0.801 168 E CB -0.010 29.699 29.700 0.015 0.000 0.750 168 E HN 0.578 nan 8.360 nan 0.000 0.452 169 E N 0.235 120.442 120.200 0.011 0.000 2.204 169 E HA -0.134 4.217 4.350 0.002 0.000 0.194 169 E C 2.166 178.770 176.600 0.007 0.000 0.989 169 E CA 0.682 57.087 56.400 0.008 0.000 0.824 169 E CB 0.014 29.718 29.700 0.006 0.000 0.756 169 E HN 0.389 nan 8.360 nan 0.000 0.477 170 I N 1.142 121.716 120.570 0.008 0.000 2.252 170 I HA -0.257 3.914 4.170 0.002 0.000 0.245 170 I C 2.590 178.711 176.117 0.008 0.000 1.102 170 I CA 1.055 62.360 61.300 0.008 0.000 1.385 170 I CB -0.144 37.861 38.000 0.010 0.000 1.064 170 I HN -0.004 nan 8.210 nan 0.000 0.414 171 K N 1.105 121.510 120.400 0.008 0.000 2.097 171 K HA -0.158 4.163 4.320 0.002 0.000 0.205 171 K C 2.196 178.800 176.600 0.007 0.000 1.050 171 K CA 1.393 57.685 56.287 0.008 0.000 0.938 171 K CB -0.054 32.451 32.500 0.008 0.000 0.718 171 K HN 0.290 nan 8.250 nan 0.000 0.442 172 A N 0.587 123.412 122.820 0.007 0.000 1.933 172 A HA -0.166 4.155 4.320 0.002 0.000 0.218 172 A C 2.343 179.930 177.584 0.005 0.000 1.175 172 A CA 1.546 53.586 52.037 0.006 0.000 0.628 172 A CB -0.835 18.168 19.000 0.006 0.000 0.814 172 A HN 0.513 nan 8.150 nan 0.000 0.444 173 C N -0.869 118.434 119.300 0.005 0.000 2.446 173 C HA -0.042 4.419 4.460 0.002 0.000 0.279 173 C C 2.693 177.685 174.990 0.004 0.000 1.366 173 C CA 0.940 59.960 59.018 0.004 0.000 1.763 173 C CB -1.327 26.415 27.740 0.003 0.000 1.929 173 C HN 0.651 nan 8.230 nan 0.000 0.509 174 Q N 0.046 119.849 119.800 0.005 0.000 2.369 174 Q HA -0.123 4.218 4.340 0.002 0.000 0.206 174 Q C 2.059 178.062 176.000 0.005 0.000 0.963 174 Q CA 0.862 56.668 55.803 0.005 0.000 0.894 174 Q CB 0.009 28.751 28.738 0.006 0.000 0.965 174 Q HN 0.673 nan 8.270 nan 0.000 0.475 175 Q N -0.096 119.707 119.800 0.005 0.000 2.389 175 Q HA 0.070 4.411 4.340 0.002 0.000 0.204 175 Q C 0.356 176.358 176.000 0.004 0.000 0.944 175 Q CA 0.337 56.143 55.803 0.004 0.000 0.908 175 Q CB 0.134 28.875 28.738 0.005 0.000 1.002 175 Q HN 0.374 nan 8.270 nan 0.000 0.493 176 L N 2.208 123.433 121.223 0.004 0.000 2.534 176 L HA -0.021 4.320 4.340 0.002 0.000 0.271 176 L C 1.402 178.274 176.870 0.003 0.000 1.178 176 L CA 0.253 55.095 54.840 0.003 0.000 0.907 176 L CB 0.386 42.446 42.059 0.003 0.000 1.164 176 L HN 0.004 nan 8.230 nan 0.000 0.482 177 K N 1.137 121.539 120.400 0.003 0.000 2.323 177 K HA 0.038 4.359 4.320 0.002 0.000 0.197 177 K C 0.797 177.399 176.600 0.003 0.000 1.043 177 K CA 0.151 56.440 56.287 0.003 0.000 0.997 177 K CB 0.389 32.891 32.500 0.003 0.000 0.807 177 K HN 0.485 nan 8.250 nan 0.000 0.497 178 S N 1.496 117.198 115.700 0.002 0.000 2.475 178 S HA 0.065 4.536 4.470 0.002 0.000 0.281 178 S C 0.899 175.500 174.600 0.002 0.000 1.198 178 S CA -0.569 57.633 58.200 0.002 0.000 1.063 178 S CB 0.916 64.117 63.200 0.002 0.000 0.972 178 S HN 0.067 nan 8.310 nan 0.000 0.486 179 E N 3.391 123.592 120.200 0.002 0.000 2.204 179 E HA -0.111 4.240 4.350 0.002 0.000 0.194 179 E C 0.818 177.418 176.600 0.001 0.000 0.989 179 E CA 0.887 57.288 56.400 0.002 0.000 0.824 179 E CB -0.030 29.671 29.700 0.002 0.000 0.756 179 E HN 0.703 nan 8.360 nan 0.000 0.477 180 D N 1.158 121.559 120.400 0.001 0.000 2.144 180 D HA -0.121 4.520 4.640 0.002 0.000 0.200 180 D C 1.415 177.716 176.300 0.001 0.000 0.978 180 D CA 0.814 54.815 54.000 0.001 0.000 0.833 180 D CB -0.106 40.694 40.800 0.001 0.000 0.961 180 D HN 0.108 nan 8.370 nan 0.000 0.470 181 D N 0.349 120.750 120.400 0.001 0.000 2.144 181 D HA -0.058 4.583 4.640 0.002 0.000 0.200 181 D C 2.294 178.595 176.300 0.001 0.000 0.978 181 D CA 0.291 54.292 54.000 0.001 0.000 0.833 181 D CB -0.130 40.671 40.800 0.002 0.000 0.961 181 D HN 0.281 nan 8.370 nan 0.000 0.470 182 I N 1.091 121.662 120.570 0.001 0.000 2.226 182 I HA -0.250 3.921 4.170 0.002 0.000 0.245 182 I C 2.452 178.570 176.117 0.000 0.000 1.100 182 I CA 1.034 62.335 61.300 0.001 0.000 1.374 182 I CB -0.200 37.801 38.000 0.002 0.000 1.057 182 I HN -0.077 nan 8.210 nan 0.000 0.413 183 A N 0.602 123.423 122.820 0.001 0.000 1.933 183 A HA -0.248 4.073 4.320 0.002 0.000 0.218 183 A C 2.386 179.969 177.584 -0.000 0.000 1.175 183 A CA 1.764 53.801 52.037 0.000 0.000 0.628 183 A CB -0.503 18.497 19.000 0.000 0.000 0.814 183 A HN 0.360 nan 8.150 nan 0.000 0.444 184 K N -0.194 120.207 120.400 0.000 0.000 2.032 184 K HA -0.114 4.207 4.320 0.002 0.000 0.209 184 K C 1.809 178.409 176.600 -0.000 0.000 1.048 184 K CA 1.718 58.005 56.287 0.000 0.000 0.927 184 K CB -0.287 32.213 32.500 0.001 0.000 0.712 184 K HN 0.228 nan 8.250 nan 0.000 0.441 185 V N 1.284 121.198 119.914 -0.000 0.000 2.295 185 V HA -0.257 3.864 4.120 0.002 0.000 0.246 185 V C 2.458 178.551 176.094 -0.002 0.000 1.049 185 V CA 2.032 64.332 62.300 -0.001 0.000 1.024 185 V CB -0.756 31.067 31.823 -0.001 0.000 0.648 185 V HN 0.521 nan 8.190 nan 0.000 0.447 186 A N -0.524 122.294 122.820 -0.002 0.000 1.940 186 A HA -0.297 4.024 4.320 0.002 0.000 0.219 186 A C 2.277 179.859 177.584 -0.004 0.000 1.176 186 A CA 2.116 54.151 52.037 -0.004 0.000 0.631 186 A CB -0.546 18.452 19.000 -0.003 0.000 0.814 186 A HN 0.649 nan 8.150 nan 0.000 0.446 187 E N -0.414 119.785 120.200 -0.002 0.000 2.077 187 E HA -0.273 4.078 4.350 0.002 0.000 0.193 187 E C 1.987 178.586 176.600 -0.002 0.000 0.989 187 E CA 1.524 57.924 56.400 -0.001 0.000 0.800 187 E CB -0.132 29.568 29.700 -0.000 0.000 0.746 187 E HN 0.695 nan 8.360 nan 0.000 0.452 188 E N 0.204 120.403 120.200 -0.002 0.000 2.077 188 E HA -0.178 4.173 4.350 0.002 0.000 0.193 188 E C 1.953 178.550 176.600 -0.005 0.000 0.989 188 E CA 1.546 57.945 56.400 -0.003 0.000 0.800 188 E CB -0.092 29.606 29.700 -0.002 0.000 0.746 188 E HN 0.316 nan 8.360 nan 0.000 0.452 189 M N -0.158 119.438 119.600 -0.007 0.000 2.476 189 M HA 0.060 4.541 4.480 0.002 0.000 0.262 189 M C 0.052 176.344 176.300 -0.013 0.000 1.079 189 M CA 0.814 56.107 55.300 -0.012 0.000 1.104 189 M CB 0.031 32.624 32.600 -0.013 0.000 1.409 189 M HN 0.012 nan 8.290 nan 0.000 0.467 190 R N -0.143 120.352 120.500 -0.008 0.000 3.423 190 R HA -0.109 4.232 4.340 0.002 0.000 0.271 190 R C -0.951 175.344 176.300 -0.009 0.000 1.093 190 R CA 0.450 56.546 56.100 -0.006 0.000 0.730 190 R CB -2.729 27.568 30.300 -0.004 0.000 1.190 190 R HN 0.417 nan 8.270 nan 0.000 0.437 191 V N -3.743 116.166 119.914 -0.010 0.000 3.040 191 V HA 0.792 4.913 4.120 0.002 0.000 0.312 191 V C -2.366 173.724 176.094 -0.007 0.000 1.115 191 V CA -2.755 59.538 62.300 -0.011 0.000 0.998 191 V CB 2.224 34.038 31.823 -0.015 0.000 1.042 191 V HN -0.150 nan 8.190 nan 0.000 0.433 192 P HA 0.191 nan 4.420 nan 0.000 0.268 192 P C 0.790 178.088 177.300 -0.003 0.000 1.205 192 P CA 0.049 63.146 63.100 -0.004 0.000 0.771 192 P CB 1.259 32.956 31.700 -0.004 0.000 0.858 193 V N 2.828 122.741 119.914 -0.002 0.000 2.490 193 V HA -0.239 3.882 4.120 0.002 0.000 0.250 193 V C 2.026 178.120 176.094 -0.000 0.000 1.061 193 V CA 2.765 65.064 62.300 -0.001 0.000 1.064 193 V CB -1.038 30.785 31.823 -0.001 0.000 0.670 193 V HN 0.748 nan 8.190 nan 0.000 0.461 194 S N -0.194 115.506 115.700 -0.000 0.000 2.399 194 S HA -0.202 4.269 4.470 0.002 0.000 0.231 194 S C 1.927 176.528 174.600 0.001 0.000 1.022 194 S CA 1.740 59.940 58.200 0.001 0.000 0.983 194 S CB -0.598 62.603 63.200 0.001 0.000 0.803 194 S HN 0.521 nan 8.310 nan 0.000 0.480 195 L N 0.923 122.146 121.223 0.000 0.000 2.027 195 L HA 0.197 4.538 4.340 0.002 0.000 0.206 195 L C 2.271 179.141 176.870 0.001 0.000 1.074 195 L CA 1.486 56.327 54.840 0.000 0.000 0.745 195 L CB -0.971 41.087 42.059 -0.003 0.000 0.898 195 L HN 0.391 nan 8.230 nan 0.000 0.433 196 L N -0.300 120.922 121.223 -0.000 0.000 2.046 196 L HA -0.203 4.138 4.340 0.002 0.000 0.208 196 L C 2.457 179.328 176.870 0.002 0.000 1.077 196 L CA 1.839 56.679 54.840 0.000 0.000 0.747 196 L CB -0.719 41.339 42.059 -0.001 0.000 0.896 196 L HN 0.249 nan 8.230 nan 0.000 0.432 197 K N -0.631 119.771 120.400 0.002 0.000 2.057 197 K HA -0.229 4.092 4.320 0.002 0.000 0.207 197 K C 1.868 178.471 176.600 0.005 0.000 1.049 197 K CA 1.653 57.943 56.287 0.004 0.000 0.931 197 K CB -0.305 32.197 32.500 0.003 0.000 0.714 197 K HN 0.445 nan 8.250 nan 0.000 0.440 198 D N 0.328 120.731 120.400 0.006 0.000 2.123 198 D HA -0.151 4.490 4.640 0.002 0.000 0.196 198 D C 1.667 177.972 176.300 0.009 0.000 0.992 198 D CA 0.987 54.992 54.000 0.007 0.000 0.833 198 D CB 0.181 40.986 40.800 0.008 0.000 0.954 198 D HN -0.100 nan 8.370 nan 0.000 0.455 199 V N 0.495 120.414 119.914 0.008 0.000 2.343 199 V HA -0.222 3.899 4.120 0.002 0.000 0.247 199 V C 2.558 178.657 176.094 0.009 0.000 1.051 199 V CA 1.338 63.644 62.300 0.009 0.000 1.036 199 V CB -0.530 31.298 31.823 0.007 0.000 0.654 199 V HN 0.353 nan 8.190 nan 0.000 0.451 200 L N -0.484 120.743 121.223 0.007 0.000 2.141 200 L HA -0.151 4.190 4.340 0.002 0.000 0.209 200 L C 2.488 179.363 176.870 0.008 0.000 1.094 200 L CA 1.517 56.361 54.840 0.007 0.000 0.763 200 L CB -0.620 41.442 42.059 0.005 0.000 0.908 200 L HN 0.388 nan 8.230 nan 0.000 0.437 201 E N -0.067 120.137 120.200 0.008 0.000 2.158 201 E HA -0.122 4.229 4.350 0.002 0.000 0.191 201 E C 2.014 178.619 176.600 0.009 0.000 0.982 201 E CA 0.620 57.025 56.400 0.008 0.000 0.823 201 E CB 0.234 29.938 29.700 0.008 0.000 0.766 201 E HN 0.294 nan 8.360 nan 0.000 0.468 202 K N -0.721 119.685 120.400 0.011 0.000 2.314 202 K HA 0.056 4.377 4.320 0.002 0.000 0.198 202 K C 1.226 177.833 176.600 0.013 0.000 1.045 202 K CA 0.803 57.097 56.287 0.013 0.000 0.988 202 K CB 0.813 33.322 32.500 0.014 0.000 0.783 202 K HN 0.256 nan 8.250 nan 0.000 0.484 203 G N 2.215 111.022 108.800 0.012 0.000 2.153 203 G HA2 -0.289 3.672 3.960 0.002 0.000 0.252 203 G HA3 -0.289 3.672 3.960 0.002 0.000 0.252 203 G C -0.117 174.791 174.900 0.014 0.000 0.994 203 G CA 0.796 45.903 45.100 0.012 0.000 0.698 203 G HN 0.323 nan 8.290 nan 0.000 0.521 204 K N -1.328 119.081 120.400 0.015 0.000 2.607 204 K HA 0.529 4.850 4.320 0.002 0.000 0.287 204 K C 0.112 176.724 176.600 0.020 0.000 0.996 204 K CA -1.178 55.120 56.287 0.019 0.000 0.876 204 K CB 1.308 33.821 32.500 0.021 0.000 1.496 204 K HN 0.068 nan 8.250 nan 0.000 0.415 205 L N 2.631 123.868 121.223 0.024 0.000 2.467 205 L HA 0.127 4.468 4.340 0.002 0.000 0.270 205 L C -1.129 175.759 176.870 0.030 0.000 1.205 205 L CA -1.086 53.769 54.840 0.026 0.000 0.828 205 L CB 0.145 42.223 42.059 0.031 0.000 1.101 205 L HN 0.545 nan 8.230 nan 0.000 0.479 206 P HA 0.004 nan 4.420 nan 0.000 0.245 206 P C -0.252 177.072 177.300 0.040 0.000 1.212 206 P CA 0.485 63.604 63.100 0.030 0.000 0.774 206 P CB 0.073 31.787 31.700 0.024 0.000 0.999 207 V N -3.183 116.760 119.914 0.048 0.000 3.102 207 V HA 0.588 4.709 4.120 0.002 0.000 0.312 207 V C 0.275 176.419 176.094 0.083 0.000 1.135 207 V CA -1.558 60.779 62.300 0.062 0.000 1.022 207 V CB 1.628 33.487 31.823 0.058 0.000 1.056 207 V HN -0.122 nan 8.190 nan 0.000 0.436 208 V N 0.242 120.223 119.914 0.113 0.000 2.999 208 V HA 0.476 4.597 4.120 0.002 0.000 0.307 208 V C 0.012 176.234 176.094 0.214 0.000 1.084 208 V CA 0.112 62.520 62.300 0.181 0.000 1.155 208 V CB 0.644 32.643 31.823 0.292 0.000 0.975 208 V HN 1.094 nan 8.190 nan 0.000 0.490 209 N N 2.452 121.305 118.700 0.255 0.000 2.491 209 N HA 0.459 5.200 4.740 0.002 0.000 0.274 209 N C -1.353 174.361 175.510 0.340 0.000 1.023 209 N CA -0.549 52.649 53.050 0.247 0.000 0.902 209 N CB 0.931 39.492 38.487 0.125 0.000 1.267 209 N HN 0.725 nan 8.380 nan 0.000 0.503 210 F N 1.103 121.107 119.950 0.090 0.000 2.399 210 F HA 0.642 5.170 4.527 0.001 0.000 0.328 210 F C 1.161 177.042 175.800 0.135 0.000 1.084 210 F CA -1.145 56.929 58.000 0.124 0.000 1.053 210 F CB 1.438 40.600 39.000 0.270 0.000 1.209 210 F HN 0.388 nan 8.300 nan 0.000 0.502 211 A N 2.027 124.974 122.820 0.210 0.000 2.354 211 A HA 0.772 5.093 4.320 0.002 0.000 0.269 211 A C -0.676 177.065 177.584 0.262 0.000 1.109 211 A CA -0.050 52.082 52.037 0.158 0.000 0.800 211 A CB 0.275 19.300 19.000 0.041 0.000 1.045 211 A HN 0.957 nan 8.150 nan 0.000 0.489 212 A N 0.785 123.706 122.820 0.168 0.000 2.577 212 A HA 0.764 5.085 4.320 0.002 0.000 0.297 212 A C 0.105 177.727 177.584 0.063 0.000 1.060 212 A CA 0.199 52.317 52.037 0.136 0.000 0.697 212 A CB 0.581 19.587 19.000 0.009 0.000 1.281 212 A HN 2.818 nan 8.150 nan 0.000 0.402 213 G N 0.095 108.927 108.800 0.053 0.000 3.313 213 G HA2 0.514 4.475 3.960 0.002 0.000 0.563 213 G HA3 0.514 4.475 3.960 0.002 0.000 0.563 213 G C 1.362 176.272 174.900 0.018 0.000 1.037 213 G CA 1.075 46.193 45.100 0.030 0.000 0.848 213 G HN 3.034 nan 8.290 nan 0.000 0.416 214 G N -0.862 107.950 108.800 0.020 0.000 2.159 214 G HA2 0.034 3.995 3.960 0.002 0.000 0.227 214 G HA3 0.034 3.995 3.960 0.002 0.000 0.227 214 G C 0.500 175.405 174.900 0.009 0.000 0.986 214 G CA 0.319 45.423 45.100 0.008 0.000 0.651 214 G HN 1.968 nan 8.290 nan 0.000 0.523 215 V N 1.091 121.018 119.914 0.022 0.000 2.397 215 V HA 0.552 4.673 4.120 0.002 0.000 0.262 215 V C 1.288 177.390 176.094 0.014 0.000 1.047 215 V CA 1.008 63.319 62.300 0.018 0.000 1.003 215 V CB 0.631 32.472 31.823 0.031 0.000 1.037 215 V HN 0.829 nan 8.190 nan 0.000 0.480 216 A N 4.248 127.070 122.820 0.004 0.000 2.026 216 A HA 0.338 4.659 4.320 0.002 0.000 0.201 216 A C 1.151 178.730 177.584 -0.008 0.000 1.318 216 A CA 0.823 52.860 52.037 -0.000 0.000 0.857 216 A CB 0.332 19.331 19.000 -0.000 0.000 0.939 216 A HN 0.737 nan 8.150 nan 0.000 0.476 217 T N -4.470 110.080 114.554 -0.007 0.000 2.930 217 T HA 0.551 4.902 4.350 0.002 0.000 0.290 217 T C -2.447 172.249 174.700 -0.007 0.000 1.052 217 T CA -1.699 60.395 62.100 -0.009 0.000 1.017 217 T CB 1.726 70.589 68.868 -0.007 0.000 1.137 217 T HN -0.138 nan 8.240 nan 0.000 0.511 218 P HA -0.025 nan 4.420 nan 0.000 0.216 218 P C 1.674 178.980 177.300 0.009 0.000 1.150 218 P CA 1.549 64.650 63.100 0.002 0.000 0.837 218 P CB -0.303 31.398 31.700 0.001 0.000 0.786 219 A N -0.091 122.733 122.820 0.007 0.000 1.940 219 A HA -0.234 4.087 4.320 0.002 0.000 0.219 219 A C 1.975 179.563 177.584 0.006 0.000 1.176 219 A CA 2.097 54.140 52.037 0.010 0.000 0.631 219 A CB -1.378 17.626 19.000 0.006 0.000 0.814 219 A HN 0.103 nan 8.150 nan 0.000 0.446 220 D N 0.111 120.511 120.400 -0.001 0.000 2.117 220 D HA -0.060 4.581 4.640 0.002 0.000 0.197 220 D C 2.263 178.556 176.300 -0.012 0.000 0.987 220 D CA 1.564 55.560 54.000 -0.006 0.000 0.829 220 D CB -0.493 40.303 40.800 -0.006 0.000 0.961 220 D HN 0.426 nan 8.370 nan 0.000 0.460 221 A N 1.034 123.847 122.820 -0.010 0.000 1.877 221 A HA -0.059 4.262 4.320 0.002 0.000 0.216 221 A C 2.308 179.873 177.584 -0.033 0.000 1.186 221 A CA 2.329 54.352 52.037 -0.024 0.000 0.620 221 A CB -0.734 18.257 19.000 -0.016 0.000 0.822 221 A HN 0.242 nan 8.150 nan 0.000 0.443 222 A N -0.712 122.115 122.820 0.011 0.000 1.969 222 A HA 0.038 4.359 4.320 0.002 0.000 0.218 222 A C 2.112 179.707 177.584 0.018 0.000 1.169 222 A CA 1.546 53.616 52.037 0.055 0.000 0.635 222 A CB -0.580 18.484 19.000 0.107 0.000 0.810 222 A HN 0.648 nan 8.150 nan 0.000 0.445 223 L N -0.646 120.577 121.223 0.001 0.000 2.012 223 L HA -0.172 4.169 4.340 0.002 0.000 0.210 223 L C 2.098 178.938 176.870 -0.050 0.000 1.073 223 L CA 1.805 56.638 54.840 -0.012 0.000 0.748 223 L CB -0.438 41.615 42.059 -0.010 0.000 0.891 223 L HN 0.268 nan 8.230 nan 0.000 0.431 224 L N -1.061 120.118 121.223 -0.073 0.000 2.093 224 L HA -0.151 4.190 4.340 0.002 0.000 0.208 224 L C 2.404 179.161 176.870 -0.188 0.000 1.085 224 L CA 1.481 56.261 54.840 -0.100 0.000 0.755 224 L CB -1.074 40.938 42.059 -0.079 0.000 0.904 224 L HN 0.295 nan 8.230 nan 0.000 0.435 225 M N -1.156 118.270 119.600 -0.290 0.000 2.175 225 M HA -0.172 4.309 4.480 0.002 0.000 0.264 225 M C 2.176 178.132 176.300 -0.573 0.000 1.063 225 M CA 1.393 56.328 55.300 -0.610 0.000 1.119 225 M CB -1.132 30.873 32.600 -0.991 0.000 1.377 225 M HN 0.366 nan 8.290 nan 0.000 0.415 226 Q N -0.002 119.650 119.800 -0.247 0.000 2.224 226 Q HA -0.054 4.286 4.340 0.002 0.000 0.203 226 Q C 1.950 177.920 176.000 -0.050 0.000 0.970 226 Q CA 0.889 56.671 55.803 -0.036 0.000 0.865 226 Q CB -0.154 28.630 28.738 0.077 0.000 0.922 226 Q HN 0.492 nan 8.270 nan 0.000 0.445 227 L N -1.015 120.160 121.223 -0.080 0.000 2.552 227 L HA 0.063 4.404 4.340 0.002 0.000 0.227 227 L C 1.110 177.942 176.870 -0.064 0.000 1.146 227 L CA 0.576 55.384 54.840 -0.053 0.000 0.858 227 L CB 0.116 42.150 42.059 -0.042 0.000 0.969 227 L HN 0.406 nan 8.230 nan 0.000 0.451 228 G N -1.521 107.209 108.800 -0.116 0.000 2.154 228 G HA2 -0.205 3.756 3.960 0.002 0.000 0.186 228 G HA3 -0.205 3.756 3.960 0.002 0.000 0.186 228 G C 0.212 175.036 174.900 -0.127 0.000 1.000 228 G CA -0.304 44.732 45.100 -0.107 0.000 0.664 228 G HN 0.228 nan 8.290 nan 0.000 0.513 229 C N 0.890 120.086 119.300 -0.174 0.000 2.656 229 C HA 0.423 4.884 4.460 0.002 0.000 0.391 229 C C 1.466 176.284 174.990 -0.287 0.000 1.300 229 C CA 0.177 59.087 59.018 -0.181 0.000 2.302 229 C CB 0.726 28.361 27.740 -0.175 0.000 2.655 229 C HN 0.484 nan 8.230 nan 0.000 0.656 230 D N -0.018 120.194 120.400 -0.314 0.000 2.360 230 D HA 0.269 4.910 4.640 0.002 0.000 0.210 230 D C 0.776 176.542 176.300 -0.891 0.000 1.047 230 D CA 0.695 54.457 54.000 -0.397 0.000 0.854 230 D CB 0.580 41.325 40.800 -0.091 0.000 0.936 230 D HN 0.865 nan 8.370 nan 0.000 0.514 231 G N -0.512 107.530 108.800 -1.262 0.000 2.320 231 G HA2 0.371 4.332 3.960 0.002 0.000 0.296 231 G HA3 0.371 4.332 3.960 0.002 0.000 0.296 231 G C -1.942 172.471 174.900 -0.811 0.000 1.306 231 G CA -0.550 43.732 45.100 -1.363 0.000 0.836 231 G HN -0.061 nan 8.290 nan 0.000 0.517 232 V N 0.129 119.809 119.914 -0.391 0.000 2.686 232 V HA 0.604 4.725 4.120 0.002 0.000 0.306 232 V C -1.142 174.943 176.094 -0.014 0.000 1.065 232 V CA -0.607 61.646 62.300 -0.077 0.000 0.894 232 V CB 1.649 33.422 31.823 -0.084 0.000 1.004 232 V HN 0.608 nan 8.190 nan 0.000 0.424 233 F N 3.957 123.978 119.950 0.118 0.000 2.408 233 F HA 0.705 5.233 4.527 0.002 0.000 0.344 233 F C 0.297 176.126 175.800 0.048 0.000 1.112 233 F CA -0.607 57.445 58.000 0.087 0.000 1.096 233 F CB 1.925 40.972 39.000 0.078 0.000 1.129 233 F HN 0.409 nan 8.300 nan 0.000 0.486 234 V N 0.610 120.642 119.914 0.196 0.000 2.769 234 V HA 0.996 5.117 4.120 0.002 0.000 0.312 234 V C -0.076 176.100 176.094 0.136 0.000 1.061 234 V CA -0.632 61.744 62.300 0.127 0.000 0.931 234 V CB 1.111 32.969 31.823 0.059 0.000 1.010 234 V HN 0.815 nan 8.190 nan 0.000 0.433 235 G N 1.058 109.923 108.800 0.107 0.000 2.583 235 G HA2 0.432 4.393 3.960 0.002 0.000 0.280 235 G HA3 0.432 4.393 3.960 0.002 0.000 0.280 235 G C 0.614 175.593 174.900 0.131 0.000 1.376 235 G CA 0.053 45.219 45.100 0.111 0.000 1.043 235 G HN 0.875 nan 8.290 nan 0.000 0.538 236 S N -0.452 115.328 115.700 0.134 0.000 2.547 236 S HA -0.055 4.416 4.470 0.002 0.000 0.235 236 S C 2.399 177.095 174.600 0.160 0.000 0.980 236 S CA 1.014 59.325 58.200 0.184 0.000 0.941 236 S CB -0.336 62.938 63.200 0.124 0.000 0.763 236 S HN 0.790 nan 8.310 nan 0.000 0.532 237 G N 2.403 111.257 108.800 0.090 0.000 2.475 237 G HA2 -0.196 3.765 3.960 0.002 0.000 0.220 237 G HA3 -0.196 3.765 3.960 0.002 0.000 0.220 237 G C 1.265 176.171 174.900 0.011 0.000 1.125 237 G CA 0.622 45.751 45.100 0.049 0.000 0.755 237 G HN 0.446 nan 8.290 nan 0.000 0.565 238 I N 0.322 120.870 120.570 -0.036 0.000 2.151 238 I HA -0.142 4.029 4.170 0.002 0.000 0.243 238 I C 2.204 178.136 176.117 -0.308 0.000 1.080 238 I CA 1.209 62.372 61.300 -0.228 0.000 1.339 238 I CB -1.103 36.653 38.000 -0.406 0.000 1.039 238 I HN 0.126 nan 8.210 nan 0.000 0.409 239 F N 0.666 120.623 119.950 0.012 0.000 2.797 239 F HA 0.068 4.595 4.527 0.001 0.000 0.302 239 F C 2.021 177.826 175.800 0.008 0.000 1.130 239 F CA 0.358 58.364 58.000 0.010 0.000 1.387 239 F CB -0.322 38.684 39.000 0.010 0.000 1.107 239 F HN -0.016 nan 8.300 nan 0.000 0.577 240 K N -0.092 120.378 120.400 0.117 0.000 2.358 240 K HA 0.108 4.429 4.320 0.002 0.000 0.197 240 K C 0.916 177.537 176.600 0.035 0.000 1.025 240 K CA 0.061 56.393 56.287 0.074 0.000 1.104 240 K CB 0.288 32.826 32.500 0.062 0.000 0.855 240 K HN 0.166 nan 8.250 nan 0.000 0.531 241 S N -0.050 115.655 115.700 0.008 0.000 2.632 241 S HA 0.049 4.520 4.470 0.002 0.000 0.267 241 S C 1.389 175.988 174.600 -0.001 0.000 1.276 241 S CA -0.328 57.866 58.200 -0.009 0.000 0.998 241 S CB 1.627 64.804 63.200 -0.038 0.000 0.953 241 S HN 0.175 nan 8.310 nan 0.000 0.547 242 S N 0.453 116.151 115.700 -0.003 0.000 2.399 242 S HA -0.100 4.371 4.470 0.002 0.000 0.231 242 S C 0.697 175.296 174.600 -0.001 0.000 1.022 242 S CA 1.040 59.241 58.200 0.002 0.000 0.983 242 S CB -0.709 62.491 63.200 -0.000 0.000 0.803 242 S HN 0.792 nan 8.310 nan 0.000 0.480 243 N N 1.381 120.071 118.700 -0.015 0.000 2.727 243 N HA 0.411 5.152 4.740 0.002 0.000 0.252 243 N C -2.674 172.805 175.510 -0.050 0.000 1.283 243 N CA -2.095 50.943 53.050 -0.021 0.000 0.782 243 N CB 1.578 40.054 38.487 -0.019 0.000 1.199 243 N HN -0.040 nan 8.380 nan 0.000 0.520 244 P HA -0.137 nan 4.420 nan 0.000 0.215 244 P C 1.542 178.737 177.300 -0.176 0.000 1.153 244 P CA 0.590 63.588 63.100 -0.171 0.000 0.853 244 P CB 0.623 32.233 31.700 -0.150 0.000 0.788 245 V N 0.041 119.906 119.914 -0.082 0.000 2.407 245 V HA -0.242 3.879 4.120 0.002 0.000 0.248 245 V C 2.578 178.638 176.094 -0.057 0.000 1.055 245 V CA 1.837 64.103 62.300 -0.056 0.000 1.049 245 V CB -0.734 31.084 31.823 -0.008 0.000 0.662 245 V HN -0.012 nan 8.190 nan 0.000 0.455 246 R N -0.772 119.698 120.500 -0.050 0.000 2.075 246 R HA -0.144 4.197 4.340 0.002 0.000 0.232 246 R C 2.247 178.514 176.300 -0.054 0.000 1.126 246 R CA 2.123 58.198 56.100 -0.042 0.000 0.963 246 R CB -0.384 29.897 30.300 -0.032 0.000 0.858 246 R HN 0.511 nan 8.270 nan 0.000 0.435 247 L N 0.760 121.937 121.223 -0.076 0.000 2.056 247 L HA -0.015 4.326 4.340 0.002 0.000 0.207 247 L C 2.291 179.105 176.870 -0.093 0.000 1.078 247 L CA 2.101 56.891 54.840 -0.083 0.000 0.749 247 L CB -0.709 41.291 42.059 -0.098 0.000 0.901 247 L HN 0.234 nan 8.230 nan 0.000 0.433 248 A N -1.484 121.257 122.820 -0.132 0.000 1.883 248 A HA -0.224 4.097 4.320 0.002 0.000 0.217 248 A C 2.261 179.809 177.584 -0.061 0.000 1.186 248 A CA 2.411 54.377 52.037 -0.119 0.000 0.624 248 A CB -1.271 17.633 19.000 -0.160 0.000 0.822 248 A HN 0.513 nan 8.150 nan 0.000 0.444 249 T N 0.278 114.804 114.554 -0.047 0.000 2.746 249 T HA -0.021 4.330 4.350 0.002 0.000 0.267 249 T C 2.189 176.880 174.700 -0.014 0.000 1.039 249 T CA 1.586 63.673 62.100 -0.022 0.000 1.142 249 T CB -0.430 68.427 68.868 -0.018 0.000 0.866 249 T HN 0.606 nan 8.240 nan 0.000 0.444 250 A N 0.918 123.724 122.820 -0.023 0.000 1.898 250 A HA -0.013 4.308 4.320 0.002 0.000 0.216 250 A C 2.578 180.159 177.584 -0.006 0.000 1.181 250 A CA 1.171 53.199 52.037 -0.015 0.000 0.620 250 A CB -0.920 18.067 19.000 -0.022 0.000 0.819 250 A HN 0.356 nan 8.150 nan 0.000 0.442 251 V N -0.362 119.542 119.914 -0.017 0.000 2.343 251 V HA -0.221 3.900 4.120 0.002 0.000 0.247 251 V C 2.568 178.661 176.094 -0.001 0.000 1.051 251 V CA 1.922 64.214 62.300 -0.012 0.000 1.036 251 V CB -0.761 31.046 31.823 -0.027 0.000 0.654 251 V HN 0.366 nan 8.190 nan 0.000 0.451 252 V N -0.285 119.627 119.914 -0.002 0.000 2.287 252 V HA -0.230 3.891 4.120 0.002 0.000 0.248 252 V C 2.597 178.716 176.094 0.042 0.000 1.053 252 V CA 1.932 64.237 62.300 0.009 0.000 1.027 252 V CB -0.588 31.238 31.823 0.005 0.000 0.646 252 V HN 0.563 nan 8.190 nan 0.000 0.447 253 E N 0.092 120.326 120.200 0.058 0.000 2.106 253 E HA -0.165 4.186 4.350 0.002 0.000 0.192 253 E C 2.337 179.032 176.600 0.158 0.000 0.984 253 E CA 1.433 57.908 56.400 0.125 0.000 0.806 253 E CB -0.308 29.434 29.700 0.070 0.000 0.750 253 E HN 0.585 nan 8.360 nan 0.000 0.458 254 A N 0.723 123.598 122.820 0.091 0.000 1.969 254 A HA -0.108 4.213 4.320 0.002 0.000 0.218 254 A C 2.385 180.045 177.584 0.126 0.000 1.169 254 A CA 1.687 53.784 52.037 0.100 0.000 0.635 254 A CB -0.618 18.415 19.000 0.056 0.000 0.810 254 A HN 0.177 nan 8.150 nan 0.000 0.445 255 T N -0.251 114.351 114.554 0.080 0.000 2.821 255 T HA -0.094 4.257 4.350 0.002 0.000 0.267 255 T C 1.990 176.770 174.700 0.132 0.000 1.046 255 T CA 1.867 64.005 62.100 0.063 0.000 1.139 255 T CB -0.403 68.452 68.868 -0.021 0.000 0.871 255 T HN 0.545 nan 8.240 nan 0.000 0.454 256 T N 1.013 115.612 114.554 0.074 0.000 2.668 256 T HA -0.075 4.276 4.350 0.002 0.000 0.262 256 T C 1.066 175.680 174.700 -0.144 0.000 1.045 256 T CA 0.874 62.950 62.100 -0.039 0.000 1.152 256 T CB -0.267 68.520 68.868 -0.135 0.000 0.864 256 T HN 0.460 nan 8.240 nan 0.000 0.419 257 H N 1.454 120.528 119.070 0.008 0.000 2.713 257 H HA 0.165 4.722 4.556 0.002 0.000 0.294 257 H C 0.973 176.255 175.328 -0.076 0.000 1.366 257 H CA -0.323 55.678 56.048 -0.079 0.000 1.139 257 H CB -0.656 29.074 29.762 -0.053 0.000 1.487 257 H HN 0.516 nan 8.280 nan 0.000 0.504 258 F N -0.544 119.417 119.950 0.018 0.000 2.502 258 F HA 0.023 4.551 4.527 0.002 0.000 0.298 258 F C 0.751 176.555 175.800 0.006 0.000 1.111 258 F CA 0.318 58.320 58.000 0.003 0.000 1.445 258 F CB 0.297 39.279 39.000 -0.031 0.000 1.081 258 F HN -0.040 nan 8.300 nan 0.000 0.558 259 D N 0.677 120.901 120.400 -0.292 0.000 2.788 259 D HA 0.102 4.743 4.640 0.002 0.000 0.289 259 D C -1.004 175.235 176.300 -0.101 0.000 1.340 259 D CA -0.117 53.802 54.000 -0.134 0.000 0.831 259 D CB -0.567 40.126 40.800 -0.177 0.000 1.103 259 D HN 0.171 nan 8.370 nan 0.000 0.476 260 N N 0.900 119.569 118.700 -0.051 0.000 2.626 260 N HA 0.263 5.004 4.740 0.002 0.000 0.249 260 N C -2.109 173.393 175.510 -0.013 0.000 1.021 260 N CA -1.945 51.089 53.050 -0.027 0.000 0.886 260 N CB 1.995 40.479 38.487 -0.004 0.000 1.149 260 N HN -0.142 nan 8.380 nan 0.000 0.517 261 P HA -0.041 nan 4.420 nan 0.000 0.218 261 P C 1.055 178.346 177.300 -0.016 0.000 1.149 261 P CA 0.994 64.090 63.100 -0.007 0.000 0.817 261 P CB 0.464 32.161 31.700 -0.005 0.000 0.785 262 S N -0.328 115.357 115.700 -0.025 0.000 2.368 262 S HA -0.166 4.305 4.470 0.002 0.000 0.225 262 S C 1.918 176.490 174.600 -0.047 0.000 1.030 262 S CA 1.526 59.706 58.200 -0.033 0.000 0.999 262 S CB -0.569 62.610 63.200 -0.035 0.000 0.844 262 S HN 0.122 nan 8.310 nan 0.000 0.459 263 K N 1.671 122.033 120.400 -0.064 0.000 2.057 263 K HA 0.110 4.431 4.320 0.002 0.000 0.206 263 K C 1.800 178.364 176.600 -0.059 0.000 1.050 263 K CA 1.053 57.281 56.287 -0.100 0.000 0.935 263 K CB -0.515 31.878 32.500 -0.179 0.000 0.715 263 K HN 0.291 nan 8.250 nan 0.000 0.439 264 L N 0.369 121.577 121.223 -0.025 0.000 2.083 264 L HA -0.151 4.190 4.340 0.002 0.000 0.209 264 L C 2.283 179.146 176.870 -0.012 0.000 1.083 264 L CA 0.702 55.540 54.840 -0.004 0.000 0.752 264 L CB -0.604 41.464 42.059 0.016 0.000 0.899 264 L HN 0.220 nan 8.230 nan 0.000 0.433 265 L N 0.200 121.413 121.223 -0.017 0.000 2.017 265 L HA -0.219 4.122 4.340 0.002 0.000 0.208 265 L C 2.520 179.377 176.870 -0.022 0.000 1.073 265 L CA 1.831 56.661 54.840 -0.017 0.000 0.745 265 L CB -0.661 41.388 42.059 -0.017 0.000 0.894 265 L HN 0.306 nan 8.230 nan 0.000 0.432 266 E N -0.459 119.722 120.200 -0.032 0.000 2.049 266 E HA -0.237 4.114 4.350 0.002 0.000 0.198 266 E C 2.031 178.611 176.600 -0.033 0.000 1.007 266 E CA 2.505 58.883 56.400 -0.037 0.000 0.809 266 E CB -0.234 29.434 29.700 -0.054 0.000 0.749 266 E HN 0.510 nan 8.360 nan 0.000 0.450 267 V N -1.509 118.385 119.914 -0.034 0.000 3.041 267 V HA 0.000 4.121 4.120 0.002 0.000 0.260 267 V C 1.860 177.942 176.094 -0.019 0.000 1.105 267 V CA 1.574 63.858 62.300 -0.027 0.000 1.125 267 V CB 0.192 32.001 31.823 -0.023 0.000 0.730 267 V HN 0.080 nan 8.190 nan 0.000 0.479 268 S N 0.300 115.991 115.700 -0.016 0.000 2.528 268 S HA 0.186 4.657 4.470 0.002 0.000 0.219 268 S C 1.063 175.655 174.600 -0.014 0.000 0.985 268 S CA 0.369 58.562 58.200 -0.013 0.000 0.914 268 S CB -0.139 63.056 63.200 -0.008 0.000 0.776 268 S HN 0.631 nan 8.310 nan 0.000 0.526 269 S N 2.515 118.205 115.700 -0.016 0.000 2.513 269 S HA 0.242 4.713 4.470 0.002 0.000 0.276 269 S C 0.060 174.651 174.600 -0.015 0.000 1.254 269 S CA -0.430 57.761 58.200 -0.014 0.000 1.053 269 S CB 0.618 63.809 63.200 -0.015 0.000 0.958 269 S HN 0.368 nan 8.310 nan 0.000 0.491 270 D N 1.266 121.659 120.400 -0.013 0.000 2.705 270 D HA -0.152 4.489 4.640 0.002 0.000 0.240 270 D C 0.324 176.616 176.300 -0.014 0.000 1.137 270 D CA 0.339 54.331 54.000 -0.012 0.000 0.677 270 D CB -1.284 39.509 40.800 -0.012 0.000 1.049 270 D HN 0.580 nan 8.370 nan 0.000 0.427 271 L N -0.342 120.873 121.223 -0.014 0.000 2.341 271 L HA 0.227 4.568 4.340 0.002 0.000 0.214 271 L C 1.845 178.704 176.870 -0.017 0.000 1.115 271 L CA 0.855 55.684 54.840 -0.017 0.000 0.820 271 L CB -0.480 41.569 42.059 -0.018 0.000 0.944 271 L HN 0.596 nan 8.230 nan 0.000 0.452 272 G N 0.484 109.276 108.800 -0.013 0.000 2.698 272 G HA2 -0.280 3.681 3.960 0.002 0.000 0.225 272 G HA3 -0.280 3.681 3.960 0.002 0.000 0.225 272 G C -0.479 174.415 174.900 -0.010 0.000 1.345 272 G CA -0.572 44.521 45.100 -0.011 0.000 0.871 272 G HN 0.168 nan 8.290 nan 0.000 0.540 273 E N -0.615 119.580 120.200 -0.007 0.000 2.257 273 E HA 0.541 4.892 4.350 0.002 0.000 0.278 273 E C 0.693 177.289 176.600 -0.007 0.000 1.049 273 E CA -0.353 56.044 56.400 -0.005 0.000 0.876 273 E CB 0.616 30.315 29.700 -0.001 0.000 1.035 273 E HN 0.559 nan 8.360 nan 0.000 0.419 274 L N 0.000 121.219 121.223 -0.007 0.000 2.949 274 L HA 0.000 4.341 4.340 0.002 0.000 0.249 274 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 274 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502