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 1z98_1_M DATA FIRST_RESID 24 DATA SEQUENCE APFFDLGELK LWSFWRAAIA EFIATLLFLY ITVATVIGHS KETVVCGSVG DATA SEQUENCE LLGIAWAFGG MIFVLVYCTA GISGGHINPA VTFGLFLARK VSLLRALVYM DATA SEQUENCE IAQCLGAICG VGLVKAFMKG PYNQFGGGAN SVALGYNKGT ALGAEIIGTF DATA SEQUENCE VLVYTVFSAT DPKRSARDSH VPILAPLPIG FAVFMVHLAT IPITGTGINP DATA SEQUENCE ARSFGAAVIF NSNKVWDDQW IFWVGPFIGA AVAAAYHQYV LRAAAIKALG DATA SEQUENCE S 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.628 177.584 0.074 0.000 1.274 24 A CA 0.000 52.044 52.037 0.011 0.000 0.836 24 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 25 P HA 0.421 nan 4.420 nan 0.000 0.274 25 P C 0.599 178.011 177.300 0.186 0.000 1.246 25 P CA -0.431 62.722 63.100 0.088 0.000 0.795 25 P CB 0.360 32.045 31.700 -0.026 0.000 1.006 26 F N 0.925 120.961 119.950 0.144 0.000 2.161 26 F HA -0.011 4.517 4.527 0.001 0.000 0.300 26 F C 0.788 176.787 175.800 0.332 0.000 1.089 26 F CA 1.103 59.256 58.000 0.255 0.000 1.282 26 F CB -0.098 39.090 39.000 0.312 0.000 1.010 26 F HN 0.397 nan 8.300 nan 0.000 0.485 27 F N -0.680 119.296 119.950 0.043 0.000 2.715 27 F HA 0.543 5.071 4.527 0.001 0.000 0.318 27 F C -1.437 174.364 175.800 0.001 0.000 1.141 27 F CA -1.162 56.796 58.000 -0.070 0.000 0.950 27 F CB 0.770 39.752 39.000 -0.031 0.000 1.374 27 F HN -0.036 nan 8.300 nan 0.000 0.477 28 D N -0.160 120.113 120.400 -0.212 0.000 2.744 28 D HA 0.329 4.970 4.640 0.001 0.000 0.304 28 D C 0.134 176.381 176.300 -0.087 0.000 1.179 28 D CA -0.795 53.041 54.000 -0.274 0.000 1.024 28 D CB 1.019 41.747 40.800 -0.121 0.000 1.453 28 D HN 0.585 nan 8.370 nan 0.000 0.529 29 L N -0.089 121.104 121.223 -0.050 0.000 2.275 29 L HA 0.102 4.443 4.340 0.001 0.000 0.215 29 L C 2.331 179.229 176.870 0.046 0.000 1.119 29 L CA 1.453 56.315 54.840 0.036 0.000 0.790 29 L CB -0.566 41.509 42.059 0.026 0.000 0.919 29 L HN 0.718 nan 8.230 nan 0.000 0.443 30 G N -0.260 108.537 108.800 -0.005 0.000 2.448 30 G HA2 -0.227 3.734 3.960 0.001 0.000 0.219 30 G HA3 -0.227 3.734 3.960 0.001 0.000 0.219 30 G C 1.359 176.203 174.900 -0.093 0.000 1.127 30 G CA 0.376 45.445 45.100 -0.052 0.000 0.766 30 G HN 0.317 nan 8.290 nan 0.000 0.552 31 E N -0.135 119.996 120.200 -0.114 0.000 2.427 31 E HA 0.151 4.502 4.350 0.001 0.000 0.196 31 E C 2.297 178.982 176.600 0.142 0.000 1.028 31 E CA 0.035 56.293 56.400 -0.238 0.000 0.864 31 E CB -0.009 29.558 29.700 -0.223 0.000 0.813 31 E HN 0.392 nan 8.360 nan 0.000 0.514 32 L N 0.057 121.391 121.223 0.185 0.000 2.492 32 L HA 0.062 4.403 4.340 0.001 0.000 0.223 32 L C 0.431 177.411 176.870 0.185 0.000 1.132 32 L CA 0.396 55.358 54.840 0.203 0.000 0.850 32 L CB -0.077 42.100 42.059 0.197 0.000 0.966 32 L HN -0.086 nan 8.230 nan 0.000 0.454 33 K N 1.362 121.866 120.400 0.173 0.000 2.243 33 K HA 0.112 4.432 4.320 0.001 0.000 0.232 33 K C 1.170 177.963 176.600 0.321 0.000 1.237 33 K CA -0.189 56.223 56.287 0.209 0.000 1.161 33 K CB 0.187 32.786 32.500 0.165 0.000 1.505 33 K HN 0.212 nan 8.250 nan 0.000 0.271 34 L N -0.119 121.290 121.223 0.311 0.000 2.042 34 L HA -0.213 4.128 4.340 0.001 0.000 0.210 34 L C 2.143 179.235 176.870 0.371 0.000 1.076 34 L CA 1.368 56.408 54.840 0.334 0.000 0.749 34 L CB -0.382 41.798 42.059 0.202 0.000 0.893 34 L HN 0.668 nan 8.230 nan 0.000 0.432 35 W N 0.915 122.320 121.300 0.175 0.000 2.318 35 W HA -0.264 4.396 4.660 0.001 0.000 0.313 35 W C 2.659 179.319 176.519 0.235 0.000 1.221 35 W CA 2.168 59.623 57.345 0.185 0.000 1.266 35 W CB -0.103 29.429 29.460 0.119 0.000 1.150 35 W HN -0.043 nan 8.180 nan 0.000 0.496 36 S N -0.215 115.789 115.700 0.507 0.000 2.414 36 S HA -0.116 4.355 4.470 0.001 0.000 0.227 36 S C 1.506 176.262 174.600 0.260 0.000 1.022 36 S CA 0.908 59.294 58.200 0.311 0.000 0.958 36 S CB -0.705 62.757 63.200 0.437 0.000 0.797 36 S HN 0.325 nan 8.310 nan 0.000 0.493 37 F N 1.689 121.732 119.950 0.156 0.000 2.163 37 F HA 0.018 4.546 4.527 0.001 0.000 0.297 37 F C 1.909 177.807 175.800 0.164 0.000 1.094 37 F CA 0.422 58.514 58.000 0.153 0.000 1.290 37 F CB -0.786 38.312 39.000 0.164 0.000 1.017 37 F HN 0.382 nan 8.300 nan 0.000 0.483 38 W N 1.838 123.100 121.300 -0.063 0.000 2.355 38 W HA -0.245 4.416 4.660 0.002 0.000 0.309 38 W C 2.214 178.608 176.519 -0.209 0.000 1.206 38 W CA 1.686 58.896 57.345 -0.224 0.000 1.284 38 W CB -0.415 28.924 29.460 -0.202 0.000 1.145 38 W HN -0.008 nan 8.180 nan 0.000 0.502 39 R N 0.331 120.622 120.500 -0.347 0.000 2.096 39 R HA -0.133 4.208 4.340 0.001 0.000 0.235 39 R C 2.555 178.664 176.300 -0.319 0.000 1.127 39 R CA 1.616 57.429 56.100 -0.478 0.000 0.968 39 R CB -0.844 29.135 30.300 -0.535 0.000 0.861 39 R HN 0.175 nan 8.270 nan 0.000 0.440 40 A N 1.377 124.117 122.820 -0.133 0.000 1.883 40 A HA -0.171 4.149 4.320 0.001 0.000 0.217 40 A C 2.397 179.861 177.584 -0.200 0.000 1.186 40 A CA 1.805 53.802 52.037 -0.067 0.000 0.624 40 A CB -0.780 18.363 19.000 0.239 0.000 0.822 40 A HN 0.402 nan 8.150 nan 0.000 0.444 41 A N -0.092 122.627 122.820 -0.169 0.000 1.883 41 A HA -0.137 4.184 4.320 0.001 0.000 0.217 41 A C 2.146 179.516 177.584 -0.356 0.000 1.186 41 A CA 1.669 53.552 52.037 -0.255 0.000 0.624 41 A CB -0.673 18.148 19.000 -0.297 0.000 0.822 41 A HN 0.508 nan 8.150 nan 0.000 0.444 42 I N -0.325 119.913 120.570 -0.554 0.000 2.226 42 I HA -0.292 3.879 4.170 0.001 0.000 0.245 42 I C 2.963 178.955 176.117 -0.209 0.000 1.100 42 I CA 1.026 62.055 61.300 -0.451 0.000 1.374 42 I CB -0.306 37.306 38.000 -0.646 0.000 1.057 42 I HN 0.378 nan 8.210 nan 0.000 0.413 43 A N 0.299 122.967 122.820 -0.253 0.000 1.902 43 A HA -0.199 4.122 4.320 0.001 0.000 0.217 43 A C 2.249 179.716 177.584 -0.195 0.000 1.181 43 A CA 1.487 53.403 52.037 -0.202 0.000 0.623 43 A CB -0.432 18.440 19.000 -0.213 0.000 0.818 43 A HN 0.341 nan 8.150 nan 0.000 0.443 44 E N -0.988 119.054 120.200 -0.263 0.000 2.110 44 E HA -0.175 4.175 4.350 0.001 0.000 0.193 44 E C 1.762 178.303 176.600 -0.100 0.000 0.988 44 E CA 1.175 57.424 56.400 -0.252 0.000 0.804 44 E CB -0.452 28.984 29.700 -0.441 0.000 0.745 44 E HN 0.716 nan 8.360 nan 0.000 0.458 45 F N 1.702 121.539 119.950 -0.189 0.000 2.075 45 F HA -0.205 4.323 4.527 0.002 0.000 0.297 45 F C 2.120 177.866 175.800 -0.090 0.000 1.113 45 F CA 1.232 59.161 58.000 -0.119 0.000 1.218 45 F CB -0.137 38.774 39.000 -0.149 0.000 0.984 45 F HN -0.106 nan 8.300 nan 0.000 0.472 46 I N 0.867 121.335 120.570 -0.171 0.000 2.315 46 I HA -0.217 3.954 4.170 0.001 0.000 0.248 46 I C 2.747 178.741 176.117 -0.205 0.000 1.117 46 I CA 1.368 62.519 61.300 -0.248 0.000 1.404 46 I CB -2.121 35.828 38.000 -0.086 0.000 1.071 46 I HN 0.301 nan 8.210 nan 0.000 0.419 47 A N 0.816 123.549 122.820 -0.146 0.000 1.877 47 A HA -0.199 4.122 4.320 0.001 0.000 0.216 47 A C 2.411 179.963 177.584 -0.053 0.000 1.186 47 A CA 2.523 54.499 52.037 -0.101 0.000 0.620 47 A CB -1.125 17.805 19.000 -0.116 0.000 0.822 47 A HN 0.420 nan 8.150 nan 0.000 0.443 48 T N 0.199 114.712 114.554 -0.069 0.000 2.833 48 T HA -0.094 4.257 4.350 0.001 0.000 0.269 48 T C 1.846 176.540 174.700 -0.011 0.000 1.054 48 T CA 1.243 63.364 62.100 0.035 0.000 1.135 48 T CB -0.388 68.503 68.868 0.038 0.000 0.869 48 T HN 0.410 nan 8.240 nan 0.000 0.466 49 L N 0.729 121.827 121.223 -0.208 0.000 1.994 49 L HA -0.047 4.294 4.340 0.001 0.000 0.208 49 L C 2.247 179.060 176.870 -0.095 0.000 1.071 49 L CA 1.465 56.160 54.840 -0.241 0.000 0.745 49 L CB -0.350 41.424 42.059 -0.475 0.000 0.892 49 L HN 0.237 nan 8.230 nan 0.000 0.431 50 L N -1.004 120.177 121.223 -0.070 0.000 2.079 50 L HA -0.254 4.087 4.340 0.001 0.000 0.210 50 L C 2.548 179.468 176.870 0.084 0.000 1.081 50 L CA 1.238 56.087 54.840 0.015 0.000 0.752 50 L CB -0.787 41.270 42.059 -0.003 0.000 0.896 50 L HN 0.311 nan 8.230 nan 0.000 0.433 51 F N 0.564 120.465 119.950 -0.082 0.000 2.075 51 F HA -0.236 4.292 4.527 0.001 0.000 0.297 51 F C 2.230 177.953 175.800 -0.128 0.000 1.113 51 F CA 1.528 59.470 58.000 -0.096 0.000 1.218 51 F CB -0.279 38.685 39.000 -0.059 0.000 0.984 51 F HN -0.147 nan 8.300 nan 0.000 0.472 52 L N -0.663 120.434 121.223 -0.211 0.000 2.093 52 L HA -0.235 4.106 4.340 0.001 0.000 0.208 52 L C 2.408 179.125 176.870 -0.255 0.000 1.085 52 L CA 1.842 56.490 54.840 -0.319 0.000 0.755 52 L CB -1.772 40.196 42.059 -0.152 0.000 0.904 52 L HN 0.325 nan 8.230 nan 0.000 0.435 53 Y N 0.641 120.805 120.300 -0.226 0.000 2.097 53 Y HA -0.261 4.290 4.550 0.001 0.000 0.282 53 Y C 2.598 178.375 175.900 -0.205 0.000 1.152 53 Y CA 1.612 59.588 58.100 -0.207 0.000 1.136 53 Y CB -0.098 38.249 38.460 -0.189 0.000 0.975 53 Y HN -0.016 nan 8.280 nan 0.000 0.498 54 I N 0.350 120.762 120.570 -0.263 0.000 2.252 54 I HA -0.256 3.914 4.170 0.001 0.000 0.245 54 I C 2.523 178.361 176.117 -0.465 0.000 1.102 54 I CA 2.141 63.243 61.300 -0.330 0.000 1.385 54 I CB -1.828 36.102 38.000 -0.117 0.000 1.064 54 I HN 0.479 nan 8.210 nan 0.000 0.414 55 T N -1.206 112.984 114.554 -0.607 0.000 2.812 55 T HA -0.046 4.305 4.350 0.001 0.000 0.264 55 T C 1.986 176.334 174.700 -0.588 0.000 1.042 55 T CA 1.011 62.586 62.100 -0.876 0.000 1.140 55 T CB -0.957 66.819 68.868 -1.819 0.000 0.870 55 T HN 0.089 nan 8.240 nan 0.000 0.445 56 V N 2.225 121.868 119.914 -0.452 0.000 2.427 56 V HA -0.003 4.118 4.120 0.001 0.000 0.248 56 V C 3.263 179.224 176.094 -0.221 0.000 1.051 56 V CA 1.402 63.557 62.300 -0.242 0.000 1.048 56 V CB -1.405 30.337 31.823 -0.135 0.000 0.666 56 V HN 0.681 nan 8.190 nan 0.000 0.456 57 A N 0.006 122.611 122.820 -0.359 0.000 1.908 57 A HA -0.245 4.075 4.320 0.001 0.000 0.218 57 A C 2.404 179.862 177.584 -0.210 0.000 1.181 57 A CA 2.593 54.436 52.037 -0.324 0.000 0.627 57 A CB -0.979 17.651 19.000 -0.615 0.000 0.818 57 A HN 0.504 nan 8.150 nan 0.000 0.445 58 T N -0.371 114.040 114.554 -0.238 0.000 2.746 58 T HA -0.108 4.243 4.350 0.001 0.000 0.267 58 T C 1.876 176.530 174.700 -0.076 0.000 1.039 58 T CA 1.503 63.511 62.100 -0.153 0.000 1.142 58 T CB -0.434 68.323 68.868 -0.185 0.000 0.866 58 T HN 0.170 nan 8.240 nan 0.000 0.444 59 V N 1.851 121.715 119.914 -0.083 0.000 2.295 59 V HA -0.139 3.982 4.120 0.001 0.000 0.246 59 V C 2.487 178.574 176.094 -0.012 0.000 1.049 59 V CA 1.276 63.568 62.300 -0.013 0.000 1.024 59 V CB -0.552 31.262 31.823 -0.015 0.000 0.648 59 V HN 0.422 nan 8.190 nan 0.000 0.447 60 I N 1.054 121.594 120.570 -0.049 0.000 2.252 60 I HA -0.112 4.059 4.170 0.001 0.000 0.245 60 I C 2.663 178.733 176.117 -0.078 0.000 1.102 60 I CA 1.871 63.148 61.300 -0.038 0.000 1.385 60 I CB -2.030 35.988 38.000 0.030 0.000 1.064 60 I HN 0.379 nan 8.210 nan 0.000 0.414 61 G N 0.401 109.167 108.800 -0.056 0.000 2.440 61 G HA2 -0.306 3.655 3.960 0.001 0.000 0.218 61 G HA3 -0.306 3.655 3.960 0.001 0.000 0.218 61 G C 1.699 176.543 174.900 -0.092 0.000 1.154 61 G CA 1.048 46.110 45.100 -0.063 0.000 0.767 61 G HN 0.477 nan 8.290 nan 0.000 0.552 62 H N 0.906 119.895 119.070 -0.134 0.000 2.293 62 H HA -0.061 4.495 4.556 0.001 0.000 0.300 62 H C 2.594 177.784 175.328 -0.230 0.000 1.082 62 H CA 1.788 57.752 56.048 -0.140 0.000 1.308 62 H CB -0.212 29.491 29.762 -0.099 0.000 1.375 62 H HN 0.315 nan 8.280 nan 0.000 0.495 63 S N 0.855 116.260 115.700 -0.493 0.000 2.368 63 S HA -0.140 4.331 4.470 0.001 0.000 0.225 63 S C 2.031 175.890 174.600 -1.234 0.000 1.030 63 S CA 1.580 59.336 58.200 -0.739 0.000 0.999 63 S CB -0.146 62.790 63.200 -0.440 0.000 0.844 63 S HN 0.641 nan 8.310 nan 0.000 0.459 64 K N 1.577 121.346 120.400 -1.052 0.000 2.432 64 K HA 0.056 4.377 4.320 0.001 0.000 0.196 64 K C 0.433 176.769 176.600 -0.441 0.000 1.038 64 K CA 0.424 56.174 56.287 -0.895 0.000 0.986 64 K CB -0.052 32.284 32.500 -0.273 0.000 0.782 64 K HN 0.079 nan 8.250 nan 0.000 0.485 65 E N 2.613 122.572 120.200 -0.401 0.000 2.480 65 E HA -0.073 4.278 4.350 0.001 0.000 0.258 65 E C 0.685 177.171 176.600 -0.191 0.000 0.984 65 E CA 0.433 56.688 56.400 -0.242 0.000 0.930 65 E CB 1.070 30.632 29.700 -0.230 0.000 0.936 65 E HN 0.340 nan 8.360 nan 0.000 0.466 66 T N 0.582 115.071 114.554 -0.108 0.000 2.976 66 T HA 0.045 4.396 4.350 0.001 0.000 0.257 66 T C 0.744 175.412 174.700 -0.053 0.000 1.051 66 T CA 0.373 62.434 62.100 -0.064 0.000 1.141 66 T CB -0.079 68.772 68.868 -0.028 0.000 0.881 66 T HN 0.184 nan 8.240 nan 0.000 0.461 67 V N 3.770 123.654 119.914 -0.050 0.000 2.529 67 V HA 0.221 4.342 4.120 0.001 0.000 0.292 67 V C 0.719 176.788 176.094 -0.043 0.000 1.028 67 V CA -1.017 61.261 62.300 -0.037 0.000 1.074 67 V CB 0.502 32.307 31.823 -0.029 0.000 0.958 67 V HN 0.306 nan 8.190 nan 0.000 0.481 68 V N 4.295 124.191 119.914 -0.030 0.000 2.673 68 V HA -0.016 4.104 4.120 0.001 0.000 0.303 68 V C 1.207 177.293 176.094 -0.013 0.000 1.046 68 V CA 0.032 62.318 62.300 -0.023 0.000 1.126 68 V CB 0.038 31.854 31.823 -0.011 0.000 0.934 68 V HN 1.287 nan 8.190 nan 0.000 0.487 69 C N 2.499 121.797 119.300 -0.003 0.000 4.184 69 C HA -0.159 4.302 4.460 0.001 0.000 0.295 69 C C 1.689 176.682 174.990 0.005 0.000 1.477 69 C CA 0.351 59.376 59.018 0.012 0.000 2.037 69 C CB -2.542 25.207 27.740 0.014 0.000 1.282 69 C HN 1.219 nan 8.230 nan 0.000 0.783 70 G N -0.122 108.671 108.800 -0.011 0.000 3.284 70 G HA2 0.432 4.393 3.960 0.001 0.000 0.236 70 G HA3 0.432 4.393 3.960 0.001 0.000 0.236 70 G C 0.446 175.339 174.900 -0.012 0.000 1.158 70 G CA 0.920 46.011 45.100 -0.015 0.000 0.774 70 G HN 0.971 nan 8.290 nan 0.000 0.545 71 S N -1.383 114.325 115.700 0.014 0.000 2.806 71 S HA 0.415 4.886 4.470 0.001 0.000 0.315 71 S C 1.391 176.034 174.600 0.073 0.000 1.127 71 S CA 0.124 58.350 58.200 0.044 0.000 0.918 71 S CB 1.356 64.600 63.200 0.073 0.000 1.240 71 S HN 0.499 nan 8.310 nan 0.000 0.552 72 V N -1.160 118.801 119.914 0.079 0.000 2.970 72 V HA 0.472 4.593 4.120 0.001 0.000 0.260 72 V C 1.320 177.445 176.094 0.051 0.000 1.100 72 V CA 0.931 63.262 62.300 0.051 0.000 1.122 72 V CB -1.963 29.874 31.823 0.022 0.000 0.721 72 V HN 2.079 nan 8.190 nan 0.000 0.483 73 G N -0.467 108.381 108.800 0.081 0.000 2.795 73 G HA2 -0.177 3.784 3.960 0.001 0.000 0.664 73 G HA3 -0.177 3.784 3.960 0.001 0.000 0.664 73 G C -0.263 174.464 174.900 -0.287 0.000 1.381 73 G CA -0.193 44.883 45.100 -0.038 0.000 0.853 73 G HN 0.391 nan 8.290 nan 0.000 0.545 74 L N -0.108 120.932 121.223 -0.305 0.000 2.129 74 L HA -0.048 4.293 4.340 0.001 0.000 0.212 74 L C 2.944 179.778 176.870 -0.059 0.000 1.087 74 L CA 2.512 57.222 54.840 -0.217 0.000 0.757 74 L CB -0.795 41.185 42.059 -0.131 0.000 0.896 74 L HN 0.699 nan 8.230 nan 0.000 0.434 75 L N -0.522 120.705 121.223 0.007 0.000 2.017 75 L HA -0.079 4.261 4.340 0.001 0.000 0.208 75 L C 2.374 179.363 176.870 0.197 0.000 1.073 75 L CA 2.170 57.079 54.840 0.115 0.000 0.745 75 L CB -1.411 40.743 42.059 0.159 0.000 0.894 75 L HN 0.248 nan 8.230 nan 0.000 0.432 76 G N -0.357 108.529 108.800 0.143 0.000 2.418 76 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 76 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 76 G C 1.664 176.620 174.900 0.093 0.000 1.158 76 G CA 1.170 46.352 45.100 0.138 0.000 0.771 76 G HN 0.480 nan 8.290 nan 0.000 0.545 77 I N 1.480 122.063 120.570 0.021 0.000 2.163 77 I HA -0.235 3.936 4.170 0.001 0.000 0.243 77 I C 3.290 179.504 176.117 0.162 0.000 1.085 77 I CA 1.140 62.474 61.300 0.056 0.000 1.347 77 I CB -0.221 37.790 38.000 0.018 0.000 1.044 77 I HN 0.250 nan 8.210 nan 0.000 0.408 78 A N -0.171 122.730 122.820 0.135 0.000 1.933 78 A HA -0.230 4.091 4.320 0.001 0.000 0.218 78 A C 2.058 179.711 177.584 0.115 0.000 1.175 78 A CA 1.285 53.413 52.037 0.150 0.000 0.628 78 A CB -1.127 17.981 19.000 0.181 0.000 0.814 78 A HN 0.570 nan 8.150 nan 0.000 0.444 79 W N -0.309 120.951 121.300 -0.068 0.000 2.363 79 W HA -0.074 4.587 4.660 0.001 0.000 0.296 79 W C 2.713 179.084 176.519 -0.247 0.000 1.212 79 W CA 1.108 58.210 57.345 -0.405 0.000 1.260 79 W CB 0.040 29.253 29.460 -0.412 0.000 1.131 79 W HN 0.414 nan 8.180 nan 0.000 0.530 80 A N -0.461 122.400 122.820 0.068 0.000 1.902 80 A HA -0.166 4.155 4.320 0.001 0.000 0.217 80 A C 1.632 179.125 177.584 -0.151 0.000 1.181 80 A CA 1.333 53.311 52.037 -0.099 0.000 0.623 80 A CB -1.156 17.700 19.000 -0.242 0.000 0.818 80 A HN 0.285 nan 8.150 nan 0.000 0.443 81 F N 0.171 120.049 119.950 -0.120 0.000 2.113 81 F HA 0.003 4.531 4.527 0.001 0.000 0.297 81 F C 2.693 178.536 175.800 0.072 0.000 1.103 81 F CA 1.377 59.332 58.000 -0.074 0.000 1.248 81 F CB -0.834 37.774 39.000 -0.652 0.000 0.999 81 F HN 0.282 nan 8.300 nan 0.000 0.475 82 G N -0.551 108.340 108.800 0.150 0.000 2.404 82 G HA2 -0.110 3.851 3.960 0.001 0.000 0.215 82 G HA3 -0.110 3.851 3.960 0.001 0.000 0.215 82 G C 2.012 176.998 174.900 0.143 0.000 1.174 82 G CA 0.746 45.916 45.100 0.117 0.000 0.780 82 G HN 0.503 nan 8.290 nan 0.000 0.537 83 G N 0.435 109.323 108.800 0.146 0.000 2.408 83 G HA2 -0.150 3.811 3.960 0.001 0.000 0.217 83 G HA3 -0.150 3.811 3.960 0.001 0.000 0.217 83 G C 1.819 176.833 174.900 0.190 0.000 1.150 83 G CA 0.938 46.164 45.100 0.210 0.000 0.776 83 G HN 0.244 nan 8.290 nan 0.000 0.542 84 M N 0.509 120.193 119.600 0.139 0.000 2.175 84 M HA 0.070 4.551 4.480 0.001 0.000 0.264 84 M C 2.487 178.820 176.300 0.056 0.000 1.063 84 M CA 0.699 56.075 55.300 0.125 0.000 1.119 84 M CB -0.713 32.027 32.600 0.233 0.000 1.377 84 M HN 0.116 nan 8.290 nan 0.000 0.415 85 I N -0.419 120.169 120.570 0.029 0.000 2.252 85 I HA -0.264 3.907 4.170 0.001 0.000 0.245 85 I C 2.418 178.569 176.117 0.056 0.000 1.102 85 I CA 1.172 62.413 61.300 -0.099 0.000 1.385 85 I CB -1.357 36.580 38.000 -0.105 0.000 1.064 85 I HN 0.171 nan 8.210 nan 0.000 0.414 86 F N 1.964 121.930 119.950 0.028 0.000 2.069 86 F HA -0.229 4.299 4.527 0.001 0.000 0.298 86 F C 2.449 178.295 175.800 0.077 0.000 1.113 86 F CA 1.735 59.778 58.000 0.071 0.000 1.214 86 F CB -0.903 38.156 39.000 0.098 0.000 0.978 86 F HN -0.136 nan 8.300 nan 0.000 0.474 87 V N 1.167 120.887 119.914 -0.322 0.000 2.255 87 V HA -0.326 3.795 4.120 0.001 0.000 0.247 87 V C 2.622 178.607 176.094 -0.183 0.000 1.051 87 V CA 2.269 64.332 62.300 -0.395 0.000 1.018 87 V CB -0.879 30.836 31.823 -0.181 0.000 0.641 87 V HN 0.438 nan 8.190 nan 0.000 0.445 88 L N -0.602 120.555 121.223 -0.110 0.000 2.093 88 L HA -0.112 4.229 4.340 0.001 0.000 0.208 88 L C 2.439 179.255 176.870 -0.091 0.000 1.085 88 L CA 0.921 55.706 54.840 -0.092 0.000 0.755 88 L CB -0.629 41.365 42.059 -0.108 0.000 0.904 88 L HN 0.190 nan 8.230 nan 0.000 0.435 89 V N -0.932 118.938 119.914 -0.073 0.000 2.427 89 V HA -0.326 3.794 4.120 0.001 0.000 0.248 89 V C 2.250 178.315 176.094 -0.048 0.000 1.051 89 V CA 1.722 63.996 62.300 -0.043 0.000 1.048 89 V CB -0.696 31.135 31.823 0.014 0.000 0.666 89 V HN 0.398 nan 8.190 nan 0.000 0.456 90 Y N 0.465 120.658 120.300 -0.179 0.000 2.151 90 Y HA -0.342 4.209 4.550 0.002 0.000 0.284 90 Y C 2.522 178.335 175.900 -0.144 0.000 1.166 90 Y CA 2.236 60.218 58.100 -0.195 0.000 1.163 90 Y CB -0.495 37.725 38.460 -0.401 0.000 0.974 90 Y HN 0.267 nan 8.280 nan 0.000 0.511 91 C N -0.627 118.622 119.300 -0.085 0.000 2.467 91 C HA -0.051 4.409 4.460 0.001 0.000 0.279 91 C C 2.491 177.384 174.990 -0.160 0.000 1.347 91 C CA 1.581 60.529 59.018 -0.116 0.000 1.748 91 C CB -1.289 26.429 27.740 -0.037 0.000 1.977 91 C HN 0.790 nan 8.230 nan 0.000 0.501 92 T N -2.110 112.356 114.554 -0.147 0.000 2.985 92 T HA 0.305 4.656 4.350 0.001 0.000 0.254 92 T C 1.776 176.393 174.700 -0.138 0.000 1.021 92 T CA 0.872 62.885 62.100 -0.145 0.000 0.957 92 T CB -0.163 68.613 68.868 -0.154 0.000 1.047 92 T HN 0.324 nan 8.240 nan 0.000 0.511 93 A N 2.052 124.793 122.820 -0.131 0.000 1.917 93 A HA 0.135 4.456 4.320 0.001 0.000 0.219 93 A C 2.538 180.074 177.584 -0.080 0.000 1.182 93 A CA 1.851 53.834 52.037 -0.090 0.000 0.633 93 A CB -1.569 17.384 19.000 -0.077 0.000 0.819 93 A HN 0.626 nan 8.150 nan 0.000 0.448 94 G N -1.226 107.510 108.800 -0.106 0.000 2.598 94 G HA2 0.113 4.074 3.960 0.001 0.000 0.215 94 G HA3 0.113 4.074 3.960 0.001 0.000 0.215 94 G C 1.200 176.072 174.900 -0.047 0.000 1.131 94 G CA 0.918 45.975 45.100 -0.072 0.000 0.785 94 G HN 0.407 nan 8.290 nan 0.000 0.539 95 I N 0.963 121.492 120.570 -0.068 0.000 2.900 95 I HA 0.037 4.208 4.170 0.001 0.000 0.251 95 I C 2.548 178.637 176.117 -0.046 0.000 1.102 95 I CA 1.584 62.850 61.300 -0.058 0.000 1.457 95 I CB -0.713 37.230 38.000 -0.095 0.000 1.285 95 I HN 0.277 nan 8.210 nan 0.000 0.459 96 S N -0.606 115.034 115.700 -0.099 0.000 2.520 96 S HA 0.385 4.855 4.470 0.001 0.000 0.219 96 S C 1.529 176.079 174.600 -0.083 0.000 1.028 96 S CA 0.571 58.712 58.200 -0.099 0.000 0.921 96 S CB 1.244 64.219 63.200 -0.376 0.000 0.844 96 S HN 0.550 nan 8.310 nan 0.000 0.495 97 G N 0.929 109.668 108.800 -0.103 0.000 2.218 97 G HA2 0.159 4.120 3.960 0.001 0.000 0.216 97 G HA3 0.159 4.120 3.960 0.001 0.000 0.216 97 G C 0.943 175.821 174.900 -0.038 0.000 0.994 97 G CA 0.033 45.099 45.100 -0.057 0.000 0.637 97 G HN 1.821 nan 8.290 nan 0.000 0.505 98 G N -0.421 108.291 108.800 -0.147 0.000 2.385 98 G HA2 -0.208 3.753 3.960 0.001 0.000 0.294 98 G HA3 -0.208 3.753 3.960 0.001 0.000 0.294 98 G C 0.461 175.412 174.900 0.085 0.000 1.070 98 G CA 1.320 46.380 45.100 -0.066 0.000 1.172 98 G HN 1.038 nan 8.290 nan 0.000 0.516 99 H N 0.347 119.379 119.070 -0.062 0.000 2.337 99 H HA 0.147 4.704 4.556 0.001 0.000 0.311 99 H C 2.092 177.381 175.328 -0.065 0.000 1.054 99 H CA 0.128 56.161 56.048 -0.025 0.000 1.385 99 H CB 0.299 30.110 29.762 0.082 0.000 1.437 99 H HN 0.569 nan 8.280 nan 0.000 0.553 100 I N 0.558 121.150 120.570 0.037 0.000 5.761 100 I HA -0.286 3.884 4.170 0.001 0.000 0.135 100 I C -0.255 175.868 176.117 0.011 0.000 1.816 100 I CA 0.545 61.819 61.300 -0.044 0.000 2.044 100 I CB -2.492 35.389 38.000 -0.198 0.000 3.387 100 I HN 0.528 nan 8.210 nan 0.000 0.171 101 N N 0.458 119.211 118.700 0.089 0.000 2.777 101 N HA 0.309 5.049 4.740 0.001 0.000 0.260 101 N C -2.280 173.319 175.510 0.148 0.000 1.113 101 N CA -1.096 52.013 53.050 0.098 0.000 0.996 101 N CB 1.990 40.507 38.487 0.050 0.000 1.584 101 N HN -0.312 nan 8.380 nan 0.000 0.573 102 P HA -0.002 nan 4.420 nan 0.000 0.220 102 P C 0.918 178.367 177.300 0.248 0.000 1.148 102 P CA 1.132 64.391 63.100 0.264 0.000 0.803 102 P CB 0.345 32.237 31.700 0.319 0.000 0.782 103 A N -0.786 122.171 122.820 0.228 0.000 1.968 103 A HA -0.095 4.226 4.320 0.001 0.000 0.217 103 A C 2.245 179.870 177.584 0.068 0.000 1.169 103 A CA 1.359 53.499 52.037 0.172 0.000 0.638 103 A CB -1.501 17.631 19.000 0.220 0.000 0.812 103 A HN 0.030 nan 8.150 nan 0.000 0.446 104 V N -0.386 119.537 119.914 0.015 0.000 2.283 104 V HA -0.193 3.928 4.120 0.001 0.000 0.243 104 V C 2.732 178.683 176.094 -0.238 0.000 1.039 104 V CA 2.409 64.627 62.300 -0.137 0.000 1.016 104 V CB -1.254 30.480 31.823 -0.149 0.000 0.650 104 V HN 0.578 nan 8.190 nan 0.000 0.449 105 T N 0.444 114.937 114.554 -0.103 0.000 2.699 105 T HA -0.250 4.101 4.350 0.001 0.000 0.268 105 T C 1.706 176.445 174.700 0.064 0.000 1.036 105 T CA 2.197 64.306 62.100 0.015 0.000 1.147 105 T CB -0.440 68.627 68.868 0.331 0.000 0.862 105 T HN 0.410 nan 8.240 nan 0.000 0.446 106 F N 2.026 121.900 119.950 -0.127 0.000 2.102 106 F HA 0.069 4.597 4.527 0.001 0.000 0.298 106 F C 2.448 178.229 175.800 -0.033 0.000 1.105 106 F CA 1.162 59.054 58.000 -0.181 0.000 1.239 106 F CB -1.031 37.530 39.000 -0.731 0.000 0.991 106 F HN 0.165 nan 8.300 nan 0.000 0.474 107 G N 0.673 109.392 108.800 -0.135 0.000 2.440 107 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 107 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 107 G C 1.824 176.670 174.900 -0.089 0.000 1.154 107 G CA 1.184 46.209 45.100 -0.124 0.000 0.767 107 G HN 0.439 nan 8.290 nan 0.000 0.552 108 L N -0.716 120.384 121.223 -0.205 0.000 2.093 108 L HA 0.038 4.379 4.340 0.001 0.000 0.208 108 L C 2.541 179.392 176.870 -0.033 0.000 1.085 108 L CA 0.917 55.657 54.840 -0.168 0.000 0.755 108 L CB -0.442 41.444 42.059 -0.288 0.000 0.904 108 L HN 0.266 nan 8.230 nan 0.000 0.435 109 F N 0.896 120.756 119.950 -0.149 0.000 2.095 109 F HA -0.247 4.280 4.527 0.001 0.000 0.298 109 F C 2.161 177.872 175.800 -0.149 0.000 1.104 109 F CA 1.594 59.519 58.000 -0.125 0.000 1.232 109 F CB -0.292 38.651 39.000 -0.095 0.000 0.987 109 F HN -0.127 nan 8.300 nan 0.000 0.475 110 L N 0.267 121.198 121.223 -0.486 0.000 2.079 110 L HA -0.200 4.140 4.340 0.001 0.000 0.210 110 L C 2.610 179.298 176.870 -0.302 0.000 1.081 110 L CA 1.238 55.771 54.840 -0.512 0.000 0.752 110 L CB -1.198 40.617 42.059 -0.407 0.000 0.896 110 L HN 0.294 nan 8.230 nan 0.000 0.433 111 A N -0.597 122.158 122.820 -0.109 0.000 2.235 111 A HA -0.025 4.296 4.320 0.001 0.000 0.208 111 A C 1.222 178.777 177.584 -0.049 0.000 1.172 111 A CA 0.122 52.161 52.037 0.003 0.000 0.786 111 A CB -0.394 18.766 19.000 0.266 0.000 0.804 111 A HN 0.468 nan 8.150 nan 0.000 0.479 112 R N -2.114 118.285 120.500 -0.169 0.000 3.656 112 R HA -0.140 4.201 4.340 0.001 0.000 0.297 112 R C 0.487 176.752 176.300 -0.058 0.000 1.166 112 R CA 1.065 57.072 56.100 -0.156 0.000 0.799 112 R CB -1.363 28.856 30.300 -0.135 0.000 1.285 112 R HN 0.386 nan 8.270 nan 0.000 0.477 113 K N -0.336 120.053 120.400 -0.018 0.000 2.352 113 K HA 0.209 4.530 4.320 0.001 0.000 0.194 113 K C 0.446 177.068 176.600 0.035 0.000 1.038 113 K CA 0.574 56.874 56.287 0.023 0.000 1.023 113 K CB 0.954 33.477 32.500 0.038 0.000 0.840 113 K HN 0.043 nan 8.250 nan 0.000 0.519 114 V N 1.919 121.858 119.914 0.043 0.000 2.709 114 V HA 0.165 4.286 4.120 0.001 0.000 0.308 114 V C 0.029 176.190 176.094 0.112 0.000 1.062 114 V CA -1.099 61.233 62.300 0.053 0.000 0.901 114 V CB 2.045 33.919 31.823 0.084 0.000 1.003 114 V HN 0.226 nan 8.190 nan 0.000 0.425 115 S N 3.944 119.661 115.700 0.028 0.000 2.600 115 S HA 0.272 4.743 4.470 0.001 0.000 0.265 115 S C 0.957 175.607 174.600 0.083 0.000 1.325 115 S CA -0.292 57.942 58.200 0.058 0.000 1.002 115 S CB 0.920 64.088 63.200 -0.053 0.000 0.921 115 S HN 0.660 nan 8.310 nan 0.000 0.554 116 L N 1.098 122.376 121.223 0.092 0.000 2.042 116 L HA -0.000 4.340 4.340 0.001 0.000 0.210 116 L C 2.123 178.769 176.870 -0.373 0.000 1.076 116 L CA 1.682 56.436 54.840 -0.145 0.000 0.749 116 L CB -1.299 40.779 42.059 0.032 0.000 0.893 116 L HN 0.848 nan 8.230 nan 0.000 0.432 117 L N -0.186 120.647 121.223 -0.650 0.000 1.994 117 L HA -0.195 4.146 4.340 0.001 0.000 0.208 117 L C 2.755 179.568 176.870 -0.096 0.000 1.071 117 L CA 2.090 56.599 54.840 -0.553 0.000 0.745 117 L CB -0.803 40.903 42.059 -0.588 0.000 0.892 117 L HN 0.360 nan 8.230 nan 0.000 0.431 118 R N -0.523 119.895 120.500 -0.136 0.000 2.091 118 R HA -0.185 4.156 4.340 0.001 0.000 0.238 118 R C 2.174 178.346 176.300 -0.214 0.000 1.136 118 R CA 1.559 57.564 56.100 -0.157 0.000 0.959 118 R CB -0.479 29.564 30.300 -0.428 0.000 0.856 118 R HN 0.533 nan 8.270 nan 0.000 0.437 119 A N 0.825 123.549 122.820 -0.159 0.000 1.908 119 A HA -0.156 4.165 4.320 0.001 0.000 0.218 119 A C 2.178 179.791 177.584 0.049 0.000 1.181 119 A CA 1.374 53.371 52.037 -0.066 0.000 0.627 119 A CB -0.502 18.414 19.000 -0.140 0.000 0.818 119 A HN 0.373 nan 8.150 nan 0.000 0.445 120 L N -0.942 120.293 121.223 0.021 0.000 2.072 120 L HA -0.105 4.235 4.340 0.001 0.000 0.205 120 L C 2.538 179.503 176.870 0.158 0.000 1.079 120 L CA 0.766 55.660 54.840 0.090 0.000 0.752 120 L CB -0.426 41.681 42.059 0.079 0.000 0.906 120 L HN 0.238 nan 8.230 nan 0.000 0.436 121 V N -0.789 119.233 119.914 0.180 0.000 2.295 121 V HA -0.352 3.769 4.120 0.001 0.000 0.246 121 V C 2.193 178.478 176.094 0.318 0.000 1.049 121 V CA 1.899 64.325 62.300 0.211 0.000 1.024 121 V CB -0.659 31.281 31.823 0.195 0.000 0.648 121 V HN 0.363 nan 8.190 nan 0.000 0.447 122 Y N -0.656 119.731 120.300 0.145 0.000 2.097 122 Y HA -0.316 4.235 4.550 0.001 0.000 0.282 122 Y C 2.708 178.699 175.900 0.152 0.000 1.152 122 Y CA 1.572 59.755 58.100 0.137 0.000 1.136 122 Y CB -0.264 38.294 38.460 0.164 0.000 0.975 122 Y HN 0.200 nan 8.280 nan 0.000 0.498 123 M N -0.438 119.368 119.600 0.344 0.000 2.159 123 M HA -0.230 4.251 4.480 0.001 0.000 0.263 123 M C 2.047 178.497 176.300 0.249 0.000 1.063 123 M CA 1.632 57.107 55.300 0.292 0.000 1.110 123 M CB -0.514 32.270 32.600 0.307 0.000 1.374 123 M HN 0.317 nan 8.290 nan 0.000 0.411 124 I N 0.315 121.015 120.570 0.216 0.000 2.202 124 I HA -0.223 3.947 4.170 0.001 0.000 0.242 124 I C 2.799 179.038 176.117 0.204 0.000 1.091 124 I CA 1.180 62.591 61.300 0.186 0.000 1.368 124 I CB -0.616 37.469 38.000 0.142 0.000 1.058 124 I HN 0.239 nan 8.210 nan 0.000 0.410 125 A N 0.282 123.215 122.820 0.187 0.000 1.908 125 A HA -0.276 4.045 4.320 0.001 0.000 0.218 125 A C 2.255 179.996 177.584 0.262 0.000 1.181 125 A CA 1.757 53.918 52.037 0.206 0.000 0.627 125 A CB -0.646 18.414 19.000 0.100 0.000 0.818 125 A HN 0.462 nan 8.150 nan 0.000 0.445 126 Q N -1.168 118.750 119.800 0.196 0.000 2.046 126 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 126 Q C 2.306 178.436 176.000 0.216 0.000 0.975 126 Q CA 1.761 57.665 55.803 0.168 0.000 0.836 126 Q CB -0.441 28.396 28.738 0.165 0.000 0.896 126 Q HN 0.745 nan 8.270 nan 0.000 0.428 127 C N 0.247 119.711 119.300 0.273 0.000 2.446 127 C HA -0.093 4.367 4.460 0.001 0.000 0.277 127 C C 2.519 177.740 174.990 0.386 0.000 1.275 127 C CA 0.487 59.728 59.018 0.372 0.000 1.727 127 C CB -0.947 27.012 27.740 0.363 0.000 2.010 127 C HN 0.486 nan 8.230 nan 0.000 0.486 128 L N 0.851 122.287 121.223 0.356 0.000 2.017 128 L HA -0.067 4.273 4.340 0.001 0.000 0.208 128 L C 2.851 179.935 176.870 0.356 0.000 1.073 128 L CA 1.861 56.934 54.840 0.388 0.000 0.745 128 L CB -1.287 41.014 42.059 0.404 0.000 0.894 128 L HN 0.500 nan 8.230 nan 0.000 0.432 129 G N -0.395 108.536 108.800 0.217 0.000 2.440 129 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 129 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 129 G C 1.775 176.586 174.900 -0.148 0.000 1.154 129 G CA 0.895 45.773 45.100 -0.369 0.000 0.767 129 G HN 0.478 nan 8.290 nan 0.000 0.552 130 A N 0.774 123.611 122.820 0.029 0.000 1.883 130 A HA -0.012 4.309 4.320 0.001 0.000 0.217 130 A C 2.419 180.021 177.584 0.030 0.000 1.186 130 A CA 1.464 53.534 52.037 0.055 0.000 0.624 130 A CB -0.400 18.689 19.000 0.148 0.000 0.822 130 A HN 0.387 nan 8.150 nan 0.000 0.444 131 I N -0.516 120.102 120.570 0.081 0.000 2.163 131 I HA -0.349 3.822 4.170 0.001 0.000 0.243 131 I C 2.545 178.665 176.117 0.004 0.000 1.085 131 I CA 1.386 62.713 61.300 0.045 0.000 1.347 131 I CB -0.504 37.555 38.000 0.099 0.000 1.044 131 I HN 0.395 nan 8.210 nan 0.000 0.408 132 C N 0.813 120.119 119.300 0.010 0.000 2.413 132 C HA -0.123 4.337 4.460 0.001 0.000 0.277 132 C C 2.944 177.877 174.990 -0.095 0.000 1.265 132 C CA 1.035 60.032 59.018 -0.035 0.000 1.752 132 C CB -1.852 25.870 27.740 -0.029 0.000 1.998 132 C HN 0.698 nan 8.230 nan 0.000 0.489 133 G N 0.276 109.014 108.800 -0.103 0.000 2.404 133 G HA2 -0.111 3.850 3.960 0.001 0.000 0.215 133 G HA3 -0.111 3.850 3.960 0.001 0.000 0.215 133 G C 1.661 176.526 174.900 -0.058 0.000 1.174 133 G CA 1.200 46.256 45.100 -0.075 0.000 0.780 133 G HN 0.393 nan 8.290 nan 0.000 0.537 134 V N 1.718 121.587 119.914 -0.074 0.000 2.343 134 V HA -0.077 4.044 4.120 0.001 0.000 0.247 134 V C 3.160 179.145 176.094 -0.183 0.000 1.051 134 V CA 1.935 64.186 62.300 -0.083 0.000 1.036 134 V CB -1.141 30.666 31.823 -0.027 0.000 0.654 134 V HN 0.428 nan 8.190 nan 0.000 0.451 135 G N -0.282 108.421 108.800 -0.162 0.000 2.442 135 G HA2 -0.271 3.690 3.960 0.001 0.000 0.219 135 G HA3 -0.271 3.690 3.960 0.001 0.000 0.219 135 G C 1.589 176.351 174.900 -0.228 0.000 1.141 135 G CA 1.171 46.155 45.100 -0.194 0.000 0.763 135 G HN 0.438 nan 8.290 nan 0.000 0.554 136 L N 0.528 121.614 121.223 -0.229 0.000 2.056 136 L HA 0.021 4.362 4.340 0.001 0.000 0.207 136 L C 3.006 179.599 176.870 -0.461 0.000 1.078 136 L CA 1.071 55.679 54.840 -0.387 0.000 0.749 136 L CB -0.252 41.559 42.059 -0.413 0.000 0.901 136 L HN 0.097 nan 8.230 nan 0.000 0.433 137 V N -0.216 119.570 119.914 -0.212 0.000 2.287 137 V HA -0.353 3.768 4.120 0.001 0.000 0.248 137 V C 2.573 178.589 176.094 -0.131 0.000 1.053 137 V CA 2.206 64.421 62.300 -0.141 0.000 1.027 137 V CB -0.793 30.981 31.823 -0.083 0.000 0.646 137 V HN 0.506 nan 8.190 nan 0.000 0.447 138 K N 0.461 120.635 120.400 -0.376 0.000 2.026 138 K HA -0.194 4.127 4.320 0.001 0.000 0.208 138 K C 2.232 178.759 176.600 -0.123 0.000 1.048 138 K CA 1.613 57.630 56.287 -0.449 0.000 0.929 138 K CB -0.412 31.588 32.500 -0.833 0.000 0.713 138 K HN 0.406 nan 8.250 nan 0.000 0.439 139 A N 0.609 123.364 122.820 -0.107 0.000 1.986 139 A HA -0.167 4.153 4.320 0.001 0.000 0.220 139 A C 1.812 179.560 177.584 0.274 0.000 1.171 139 A CA 1.442 53.509 52.037 0.051 0.000 0.640 139 A CB -0.611 18.407 19.000 0.030 0.000 0.811 139 A HN 0.385 nan 8.150 nan 0.000 0.451 140 F N -1.076 118.894 119.950 0.033 0.000 2.569 140 F HA 0.236 4.764 4.527 0.001 0.000 0.295 140 F C 1.436 177.271 175.800 0.059 0.000 1.115 140 F CA 0.581 58.616 58.000 0.058 0.000 1.450 140 F CB -0.085 38.981 39.000 0.110 0.000 1.107 140 F HN 0.353 nan 8.300 nan 0.000 0.563 141 M N -1.516 118.238 119.600 0.257 0.000 4.012 141 M HA 0.279 4.759 4.480 0.001 0.000 0.458 141 M C 0.518 176.938 176.300 0.200 0.000 2.038 141 M CA -0.168 55.251 55.300 0.199 0.000 0.479 141 M CB 0.790 33.509 32.600 0.198 0.000 1.517 141 M HN -0.111 nan 8.290 nan 0.000 0.525 142 K N 1.594 122.087 120.400 0.154 0.000 2.032 142 K HA -0.073 4.247 4.320 0.001 0.000 0.209 142 K C 1.640 178.351 176.600 0.184 0.000 1.048 142 K CA 2.544 58.919 56.287 0.148 0.000 0.927 142 K CB -0.150 32.402 32.500 0.086 0.000 0.712 142 K HN 0.774 nan 8.250 nan 0.000 0.441 143 G N 1.220 110.100 108.800 0.133 0.000 2.453 143 G HA2 -0.187 3.774 3.960 0.001 0.000 0.215 143 G HA3 -0.187 3.774 3.960 0.001 0.000 0.215 143 G C -1.032 173.931 174.900 0.104 0.000 1.201 143 G CA 0.691 45.850 45.100 0.097 0.000 0.784 143 G HN 0.364 nan 8.290 nan 0.000 0.545 144 P HA -0.130 nan 4.420 nan 0.000 0.216 144 P C 1.451 178.906 177.300 0.259 0.000 1.150 144 P CA 0.929 64.203 63.100 0.288 0.000 0.837 144 P CB -0.147 31.735 31.700 0.303 0.000 0.786 145 Y N 1.194 121.576 120.300 0.137 0.000 2.053 145 Y HA -0.276 4.275 4.550 0.001 0.000 0.277 145 Y C 2.049 178.030 175.900 0.135 0.000 1.159 145 Y CA 1.906 60.071 58.100 0.109 0.000 1.125 145 Y CB -0.954 37.556 38.460 0.082 0.000 0.969 145 Y HN -0.117 nan 8.280 nan 0.000 0.492 146 N N 0.195 119.060 118.700 0.274 0.000 2.142 146 N HA -0.204 4.536 4.740 0.001 0.000 0.186 146 N C 1.912 177.477 175.510 0.091 0.000 1.023 146 N CA 1.492 54.704 53.050 0.269 0.000 0.852 146 N CB -0.576 38.036 38.487 0.208 0.000 0.998 146 N HN 0.600 nan 8.380 nan 0.000 0.424 147 Q N -0.244 119.481 119.800 -0.124 0.000 2.124 147 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 147 Q C 0.311 175.949 176.000 -0.603 0.000 0.977 147 Q CA 1.298 56.831 55.803 -0.450 0.000 0.850 147 Q CB 0.012 28.273 28.738 -0.795 0.000 0.901 147 Q HN 0.246 nan 8.270 nan 0.000 0.429 148 F N -1.038 118.867 119.950 -0.076 0.000 2.668 148 F HA 0.381 4.909 4.527 0.001 0.000 0.297 148 F C 1.145 176.773 175.800 -0.287 0.000 1.124 148 F CA 0.404 58.319 58.000 -0.141 0.000 1.353 148 F CB 0.957 39.883 39.000 -0.122 0.000 0.992 148 F HN 0.224 nan 8.300 nan 0.000 0.524 149 G N -0.454 108.150 108.800 -0.327 0.000 2.176 149 G HA2 -0.077 3.884 3.960 0.001 0.000 0.232 149 G HA3 -0.077 3.884 3.960 0.001 0.000 0.232 149 G C 1.254 175.230 174.900 -1.539 0.000 0.986 149 G CA -0.081 44.547 45.100 -0.787 0.000 0.643 149 G HN 1.101 nan 8.290 nan 0.000 0.522 150 G N -0.434 107.579 108.800 -1.311 0.000 2.168 150 G HA2 0.265 4.226 3.960 0.001 0.000 0.263 150 G HA3 0.265 4.226 3.960 0.001 0.000 0.263 150 G C 1.952 176.364 174.900 -0.812 0.000 0.977 150 G CA 1.057 45.178 45.100 -1.632 0.000 0.659 150 G HN 2.531 nan 8.290 nan 0.000 0.533 151 G N -1.274 107.182 108.800 -0.572 0.000 2.153 151 G HA2 0.161 4.122 3.960 0.001 0.000 0.252 151 G HA3 0.161 4.122 3.960 0.001 0.000 0.252 151 G C 0.759 175.475 174.900 -0.307 0.000 0.994 151 G CA 1.219 46.140 45.100 -0.297 0.000 0.698 151 G HN 2.329 nan 8.290 nan 0.000 0.521 152 A N -0.457 122.091 122.820 -0.453 0.000 2.388 152 A HA 0.649 4.970 4.320 0.001 0.000 0.257 152 A C 0.420 177.758 177.584 -0.411 0.000 1.095 152 A CA 0.040 51.836 52.037 -0.403 0.000 0.791 152 A CB 0.305 19.049 19.000 -0.426 0.000 1.029 152 A HN 0.546 nan 8.150 nan 0.000 0.489 153 N N 0.349 118.729 118.700 -0.533 0.000 2.529 153 N HA 0.518 5.258 4.740 0.001 0.000 0.278 153 N C -0.169 175.029 175.510 -0.520 0.000 1.146 153 N CA 0.469 53.059 53.050 -0.766 0.000 0.980 153 N CB 1.068 38.561 38.487 -1.657 0.000 1.124 153 N HN 0.833 nan 8.380 nan 0.000 0.458 154 S N -0.757 114.819 115.700 -0.207 0.000 2.636 154 S HA 0.381 4.852 4.470 0.001 0.000 0.268 154 S C -1.087 173.604 174.600 0.152 0.000 1.159 154 S CA -1.059 57.215 58.200 0.123 0.000 0.815 154 S CB 0.540 63.774 63.200 0.056 0.000 1.130 154 S HN 0.128 nan 8.310 nan 0.000 0.471 155 V N 1.846 121.841 119.914 0.135 0.000 2.470 155 V HA 0.588 4.709 4.120 0.001 0.000 0.276 155 V C 1.094 177.236 176.094 0.081 0.000 1.040 155 V CA 0.106 62.450 62.300 0.074 0.000 1.008 155 V CB 0.006 31.862 31.823 0.056 0.000 0.990 155 V HN 1.151 nan 8.190 nan 0.000 0.477 156 A N 5.157 128.019 122.820 0.070 0.000 2.366 156 A HA 0.555 4.876 4.320 0.001 0.000 0.249 156 A C -0.101 177.632 177.584 0.249 0.000 1.084 156 A CA -0.534 51.588 52.037 0.141 0.000 0.794 156 A CB 0.085 19.162 19.000 0.128 0.000 1.034 156 A HN 0.769 nan 8.150 nan 0.000 0.491 157 L N 1.359 122.682 121.223 0.165 0.000 2.601 157 L HA 0.325 4.666 4.340 0.001 0.000 0.277 157 L C 1.443 178.354 176.870 0.069 0.000 1.219 157 L CA 2.427 57.333 54.840 0.110 0.000 0.915 157 L CB 0.289 42.385 42.059 0.061 0.000 1.160 157 L HN 1.274 nan 8.230 nan 0.000 0.494 158 G N 1.909 110.695 108.800 -0.025 0.000 2.201 158 G HA2 -0.240 3.721 3.960 0.001 0.000 0.212 158 G HA3 -0.240 3.721 3.960 0.001 0.000 0.212 158 G C -0.237 174.417 174.900 -0.409 0.000 0.994 158 G CA -0.330 44.623 45.100 -0.245 0.000 0.644 158 G HN 0.460 nan 8.290 nan 0.000 0.508 159 Y N 1.214 121.515 120.300 0.002 0.000 2.509 159 Y HA 0.616 5.167 4.550 0.001 0.000 0.341 159 Y C 0.460 176.362 175.900 0.005 0.000 1.038 159 Y CA -0.696 57.403 58.100 -0.002 0.000 1.089 159 Y CB 1.376 39.831 38.460 -0.010 0.000 1.241 159 Y HN 0.337 nan 8.280 nan 0.000 0.468 160 N N 0.043 118.833 118.700 0.149 0.000 2.491 160 N HA 0.284 5.024 4.740 0.001 0.000 0.279 160 N C 0.212 175.773 175.510 0.086 0.000 1.236 160 N CA -0.843 52.267 53.050 0.102 0.000 0.982 160 N CB 0.864 39.394 38.487 0.073 0.000 1.194 160 N HN 0.453 nan 8.380 nan 0.000 0.582 161 K N -0.872 119.577 120.400 0.081 0.000 2.147 161 K HA -0.060 4.261 4.320 0.001 0.000 0.205 161 K C 1.747 178.364 176.600 0.028 0.000 1.049 161 K CA 1.357 57.675 56.287 0.053 0.000 0.936 161 K CB -0.602 32.002 32.500 0.172 0.000 0.722 161 K HN 0.760 nan 8.250 nan 0.000 0.446 162 G N 1.202 110.044 108.800 0.069 0.000 2.404 162 G HA2 -0.226 3.735 3.960 0.001 0.000 0.215 162 G HA3 -0.226 3.735 3.960 0.001 0.000 0.215 162 G C 1.545 176.455 174.900 0.017 0.000 1.174 162 G CA 1.108 46.242 45.100 0.057 0.000 0.780 162 G HN 0.191 nan 8.290 nan 0.000 0.537 163 T N 1.777 116.349 114.554 0.030 0.000 2.684 163 T HA -0.036 4.315 4.350 0.001 0.000 0.267 163 T C 2.837 177.515 174.700 -0.036 0.000 1.036 163 T CA 1.693 63.812 62.100 0.031 0.000 1.148 163 T CB -0.485 68.454 68.868 0.119 0.000 0.863 163 T HN 0.372 nan 8.240 nan 0.000 0.436 164 A N 1.315 124.090 122.820 -0.074 0.000 1.892 164 A HA -0.095 4.226 4.320 0.001 0.000 0.218 164 A C 2.274 179.718 177.584 -0.233 0.000 1.188 164 A CA 1.707 53.637 52.037 -0.178 0.000 0.631 164 A CB -0.947 17.921 19.000 -0.220 0.000 0.822 164 A HN 0.424 nan 8.150 nan 0.000 0.447 165 L N -0.007 121.078 121.223 -0.231 0.000 2.017 165 L HA -0.020 4.321 4.340 0.001 0.000 0.208 165 L C 2.422 179.227 176.870 -0.109 0.000 1.073 165 L CA 2.433 57.140 54.840 -0.222 0.000 0.745 165 L CB -1.057 40.913 42.059 -0.149 0.000 0.894 165 L HN 0.305 nan 8.230 nan 0.000 0.432 166 G N -1.101 107.661 108.800 -0.063 0.000 2.418 166 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 166 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 166 G C 1.596 176.466 174.900 -0.050 0.000 1.158 166 G CA 0.811 45.887 45.100 -0.040 0.000 0.771 166 G HN 0.644 nan 8.290 nan 0.000 0.545 167 A N 0.523 123.299 122.820 -0.073 0.000 1.933 167 A HA 0.007 4.327 4.320 0.001 0.000 0.218 167 A C 2.247 179.789 177.584 -0.070 0.000 1.175 167 A CA 1.834 53.823 52.037 -0.080 0.000 0.628 167 A CB -0.250 18.678 19.000 -0.120 0.000 0.814 167 A HN 0.295 nan 8.150 nan 0.000 0.444 168 E N -0.096 120.053 120.200 -0.084 0.000 2.107 168 E HA -0.099 4.252 4.350 0.001 0.000 0.191 168 E C 1.996 178.598 176.600 0.004 0.000 0.982 168 E CA 0.861 57.228 56.400 -0.054 0.000 0.809 168 E CB -0.336 29.293 29.700 -0.119 0.000 0.756 168 E HN 0.729 nan 8.360 nan 0.000 0.459 169 I N 1.256 121.830 120.570 0.007 0.000 2.142 169 I HA -0.249 3.922 4.170 0.001 0.000 0.240 169 I C 2.549 178.724 176.117 0.096 0.000 1.078 169 I CA 0.871 62.210 61.300 0.065 0.000 1.343 169 I CB -0.200 37.825 38.000 0.043 0.000 1.046 169 I HN 0.116 nan 8.210 nan 0.000 0.405 170 I N 1.092 121.687 120.570 0.042 0.000 2.353 170 I HA -0.130 4.041 4.170 0.001 0.000 0.248 170 I C 2.338 178.529 176.117 0.123 0.000 1.119 170 I CA 1.712 63.047 61.300 0.058 0.000 1.417 170 I CB -1.031 36.953 38.000 -0.026 0.000 1.078 170 I HN 0.212 nan 8.210 nan 0.000 0.421 171 G N 0.223 109.057 108.800 0.057 0.000 2.418 171 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 171 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 171 G C 1.506 176.455 174.900 0.083 0.000 1.158 171 G CA 1.336 46.459 45.100 0.038 0.000 0.771 171 G HN 0.401 nan 8.290 nan 0.000 0.545 172 T N 0.613 115.230 114.554 0.104 0.000 2.857 172 T HA -0.055 4.295 4.350 0.001 0.000 0.266 172 T C 1.899 176.700 174.700 0.168 0.000 1.048 172 T CA 0.850 63.024 62.100 0.124 0.000 1.139 172 T CB -0.259 68.692 68.868 0.140 0.000 0.874 172 T HN 0.246 nan 8.240 nan 0.000 0.455 173 F N 2.235 122.232 119.950 0.078 0.000 2.065 173 F HA -0.209 4.319 4.527 0.001 0.000 0.298 173 F C 2.252 178.136 175.800 0.141 0.000 1.112 173 F CA 1.133 59.189 58.000 0.094 0.000 1.212 173 F CB -0.662 38.355 39.000 0.028 0.000 0.975 173 F HN -0.100 nan 8.300 nan 0.000 0.476 174 V N 0.667 120.736 119.914 0.259 0.000 2.282 174 V HA -0.333 3.788 4.120 0.001 0.000 0.249 174 V C 2.364 178.506 176.094 0.080 0.000 1.057 174 V CA 2.027 64.441 62.300 0.190 0.000 1.032 174 V CB -1.005 30.918 31.823 0.168 0.000 0.645 174 V HN 0.515 nan 8.190 nan 0.000 0.447 175 L N -0.008 121.252 121.223 0.062 0.000 2.017 175 L HA -0.110 4.231 4.340 0.001 0.000 0.208 175 L C 2.280 179.143 176.870 -0.011 0.000 1.073 175 L CA 2.047 56.907 54.840 0.032 0.000 0.745 175 L CB -0.529 41.557 42.059 0.045 0.000 0.894 175 L HN 0.136 nan 8.230 nan 0.000 0.432 176 V N -1.093 118.809 119.914 -0.019 0.000 2.591 176 V HA -0.226 3.895 4.120 0.001 0.000 0.249 176 V C 2.268 178.387 176.094 0.041 0.000 1.053 176 V CA 1.389 63.665 62.300 -0.039 0.000 1.068 176 V CB -1.018 30.809 31.823 0.008 0.000 0.689 176 V HN 0.602 nan 8.190 nan 0.000 0.462 177 Y N 2.092 122.260 120.300 -0.220 0.000 2.165 177 Y HA -0.251 4.300 4.550 0.001 0.000 0.286 177 Y C 2.558 178.464 175.900 0.009 0.000 1.155 177 Y CA 2.100 60.103 58.100 -0.162 0.000 1.164 177 Y CB -0.921 37.264 38.460 -0.459 0.000 0.978 177 Y HN 0.267 nan 8.280 nan 0.000 0.513 178 T N -0.213 114.249 114.554 -0.154 0.000 2.777 178 T HA -0.135 4.216 4.350 0.001 0.000 0.266 178 T C 2.212 176.839 174.700 -0.121 0.000 1.040 178 T CA 1.546 63.526 62.100 -0.200 0.000 1.141 178 T CB -0.756 68.060 68.868 -0.087 0.000 0.868 178 T HN 0.194 nan 8.240 nan 0.000 0.444 179 V N 0.892 120.738 119.914 -0.114 0.000 2.287 179 V HA -0.148 3.973 4.120 0.001 0.000 0.248 179 V C 2.145 178.111 176.094 -0.213 0.000 1.053 179 V CA 1.658 63.850 62.300 -0.180 0.000 1.027 179 V CB -0.778 30.874 31.823 -0.285 0.000 0.646 179 V HN 0.367 nan 8.190 nan 0.000 0.447 180 F N 1.067 120.925 119.950 -0.154 0.000 2.161 180 F HA -0.165 4.362 4.527 0.001 0.000 0.300 180 F C 2.643 178.379 175.800 -0.106 0.000 1.089 180 F CA 1.828 59.693 58.000 -0.226 0.000 1.282 180 F CB -0.731 38.059 39.000 -0.349 0.000 1.010 180 F HN 0.097 nan 8.300 nan 0.000 0.485 181 S N -0.537 115.209 115.700 0.077 0.000 2.453 181 S HA -0.021 4.450 4.470 0.001 0.000 0.231 181 S C 2.019 176.626 174.600 0.012 0.000 1.005 181 S CA 0.759 58.976 58.200 0.028 0.000 0.949 181 S CB -0.450 62.684 63.200 -0.110 0.000 0.774 181 S HN 0.317 nan 8.310 nan 0.000 0.510 182 A N 1.863 124.675 122.820 -0.013 0.000 2.278 182 A HA 0.224 4.545 4.320 0.001 0.000 0.212 182 A C 1.133 178.722 177.584 0.009 0.000 1.213 182 A CA 0.007 52.044 52.037 -0.001 0.000 0.840 182 A CB -0.600 18.398 19.000 -0.004 0.000 0.866 182 A HN 0.463 nan 8.150 nan 0.000 0.489 183 T N -1.211 113.351 114.554 0.013 0.000 2.897 183 T HA 0.341 4.692 4.350 0.001 0.000 0.294 183 T C -0.484 174.243 174.700 0.044 0.000 1.004 183 T CA -0.587 61.526 62.100 0.022 0.000 1.106 183 T CB 1.487 70.373 68.868 0.030 0.000 0.949 183 T HN 0.182 nan 8.240 nan 0.000 0.520 184 D N 3.543 123.968 120.400 0.041 0.000 2.313 184 D HA 0.211 4.852 4.640 0.001 0.000 0.239 184 D C -1.202 175.128 176.300 0.050 0.000 1.142 184 D CA -2.413 51.613 54.000 0.043 0.000 0.847 184 D CB 1.767 42.589 40.800 0.036 0.000 1.082 184 D HN 0.297 nan 8.370 nan 0.000 0.480 185 P HA -0.030 nan 4.420 nan 0.000 0.229 185 P C 0.436 177.764 177.300 0.046 0.000 1.160 185 P CA 0.739 63.871 63.100 0.053 0.000 0.777 185 P CB 0.655 32.384 31.700 0.047 0.000 0.814 186 K N -1.197 119.228 120.400 0.042 0.000 2.370 186 K HA 0.182 4.503 4.320 0.001 0.000 0.194 186 K C 1.009 177.635 176.600 0.044 0.000 1.070 186 K CA 0.112 56.423 56.287 0.040 0.000 0.998 186 K CB 0.602 33.120 32.500 0.031 0.000 0.911 186 K HN 0.034 nan 8.250 nan 0.000 0.533 187 R N 0.450 120.975 120.500 0.042 0.000 2.637 187 R HA 0.470 4.810 4.340 0.001 0.000 0.291 187 R C -0.761 175.564 176.300 0.041 0.000 0.963 187 R CA -0.417 55.705 56.100 0.036 0.000 0.901 187 R CB 2.159 32.474 30.300 0.024 0.000 1.160 187 R HN -0.114 nan 8.270 nan 0.000 0.457 188 S N 0.481 116.203 115.700 0.036 0.000 2.671 188 S HA 0.630 5.101 4.470 0.001 0.000 0.299 188 S C -0.667 173.943 174.600 0.016 0.000 1.116 188 S CA -0.810 57.412 58.200 0.037 0.000 0.912 188 S CB 2.015 65.240 63.200 0.042 0.000 1.130 188 S HN 0.714 nan 8.310 nan 0.000 0.501 189 A N 1.426 124.258 122.820 0.019 0.000 2.386 189 A HA 0.440 4.761 4.320 0.001 0.000 0.248 189 A C 0.552 178.143 177.584 0.012 0.000 1.082 189 A CA -0.282 51.763 52.037 0.012 0.000 0.789 189 A CB 0.029 19.043 19.000 0.023 0.000 1.025 189 A HN 0.798 nan 8.150 nan 0.000 0.490 190 R N 1.179 121.695 120.500 0.027 0.000 2.481 190 R HA -0.077 4.263 4.340 0.001 0.000 0.291 190 R C -0.788 175.544 176.300 0.054 0.000 0.934 190 R CA 1.154 57.285 56.100 0.052 0.000 1.116 190 R CB -0.292 30.067 30.300 0.099 0.000 0.895 190 R HN 0.800 nan 8.270 nan 0.000 0.410 191 D N 1.133 121.547 120.400 0.023 0.000 2.837 191 D HA -0.190 4.451 4.640 0.001 0.000 0.230 191 D C -0.511 175.749 176.300 -0.066 0.000 1.152 191 D CA 1.765 55.766 54.000 0.001 0.000 0.736 191 D CB -1.036 39.820 40.800 0.093 0.000 1.084 191 D HN 0.665 nan 8.370 nan 0.000 0.429 192 S N -1.690 113.935 115.700 -0.124 0.000 2.720 192 S HA 0.567 5.037 4.470 0.001 0.000 0.287 192 S C 0.076 174.504 174.600 -0.287 0.000 1.168 192 S CA -0.829 57.268 58.200 -0.172 0.000 0.832 192 S CB 2.028 65.195 63.200 -0.055 0.000 1.166 192 S HN 0.068 nan 8.310 nan 0.000 0.493 193 H N -0.176 118.890 119.070 -0.006 0.000 2.486 193 H HA 0.388 4.944 4.556 0.001 0.000 0.284 193 H C -0.385 174.950 175.328 0.012 0.000 1.103 193 H CA -0.013 56.036 56.048 0.002 0.000 1.089 193 H CB 0.317 30.074 29.762 -0.008 0.000 1.603 193 H HN 0.315 nan 8.280 nan 0.000 0.557 194 V N 5.279 125.246 119.914 0.088 0.000 2.470 194 V HA 0.089 4.210 4.120 0.001 0.000 0.276 194 V C -1.812 174.339 176.094 0.096 0.000 1.040 194 V CA -1.339 61.020 62.300 0.099 0.000 1.008 194 V CB 1.147 33.029 31.823 0.099 0.000 0.990 194 V HN 0.146 nan 8.190 nan 0.000 0.477 195 P HA 0.125 nan 4.420 nan 0.000 0.269 195 P C -0.223 177.115 177.300 0.064 0.000 1.209 195 P CA -0.253 62.890 63.100 0.072 0.000 0.776 195 P CB 0.648 32.381 31.700 0.056 0.000 0.876 196 I N 2.740 123.335 120.570 0.043 0.000 2.754 196 I HA 0.077 4.248 4.170 0.001 0.000 0.285 196 I C 0.891 177.025 176.117 0.029 0.000 1.166 196 I CA 0.077 61.392 61.300 0.026 0.000 1.417 196 I CB -0.537 37.470 38.000 0.012 0.000 1.382 196 I HN 0.233 nan 8.210 nan 0.000 0.588 197 L N 4.494 125.733 121.223 0.026 0.000 2.346 197 L HA 0.544 4.885 4.340 0.001 0.000 0.276 197 L C 0.250 177.148 176.870 0.046 0.000 1.006 197 L CA -0.990 53.867 54.840 0.028 0.000 0.817 197 L CB 1.739 43.815 42.059 0.028 0.000 1.272 197 L HN 0.636 nan 8.230 nan 0.000 0.421 198 A N 4.411 127.266 122.820 0.058 0.000 2.444 198 A HA 0.363 4.684 4.320 0.001 0.000 0.273 198 A C -1.574 176.095 177.584 0.143 0.000 1.136 198 A CA -0.946 51.150 52.037 0.098 0.000 0.799 198 A CB -0.110 18.936 19.000 0.077 0.000 1.081 198 A HN 0.608 nan 8.150 nan 0.000 0.509 199 P HA -0.083 nan 4.420 nan 0.000 0.221 199 P C 1.482 179.067 177.300 0.474 0.000 1.155 199 P CA 0.297 63.596 63.100 0.332 0.000 0.812 199 P CB 0.169 32.081 31.700 0.353 0.000 0.801 200 L N 1.369 122.832 121.223 0.400 0.000 1.994 200 L HA -0.010 4.330 4.340 0.001 0.000 0.208 200 L C -0.755 176.212 176.870 0.161 0.000 1.071 200 L CA 2.691 57.601 54.840 0.116 0.000 0.745 200 L CB -2.274 39.717 42.059 -0.113 0.000 0.892 200 L HN -0.025 nan 8.230 nan 0.000 0.431 201 P HA -0.147 nan 4.420 nan 0.000 0.216 201 P C 2.054 179.445 177.300 0.153 0.000 1.150 201 P CA 1.726 64.887 63.100 0.102 0.000 0.837 201 P CB -0.059 31.660 31.700 0.031 0.000 0.786 202 I N -0.666 119.988 120.570 0.141 0.000 2.202 202 I HA -0.141 4.030 4.170 0.001 0.000 0.242 202 I C 2.611 178.828 176.117 0.166 0.000 1.091 202 I CA 1.708 63.080 61.300 0.120 0.000 1.368 202 I CB -1.363 36.687 38.000 0.083 0.000 1.058 202 I HN -0.014 nan 8.210 nan 0.000 0.410 203 G N 0.735 109.674 108.800 0.233 0.000 2.476 203 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 203 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 203 G C 1.586 176.599 174.900 0.188 0.000 1.164 203 G CA 0.681 45.923 45.100 0.237 0.000 0.768 203 G HN 0.206 nan 8.290 nan 0.000 0.560 204 F N 1.877 121.899 119.950 0.120 0.000 2.126 204 F HA -0.037 4.491 4.527 0.001 0.000 0.299 204 F C 3.036 178.904 175.800 0.113 0.000 1.096 204 F CA 1.178 59.261 58.000 0.139 0.000 1.255 204 F CB -0.291 38.760 39.000 0.085 0.000 0.997 204 F HN 0.249 nan 8.300 nan 0.000 0.479 205 A N -0.475 122.480 122.820 0.224 0.000 1.902 205 A HA -0.146 4.175 4.320 0.001 0.000 0.217 205 A C 2.365 180.019 177.584 0.116 0.000 1.181 205 A CA 1.928 54.045 52.037 0.134 0.000 0.623 205 A CB -1.238 17.820 19.000 0.095 0.000 0.818 205 A HN 0.174 nan 8.150 nan 0.000 0.443 206 V N -0.844 119.161 119.914 0.151 0.000 2.295 206 V HA -0.235 3.886 4.120 0.001 0.000 0.246 206 V C 2.266 178.530 176.094 0.284 0.000 1.049 206 V CA 2.114 64.546 62.300 0.220 0.000 1.024 206 V CB -1.010 30.953 31.823 0.233 0.000 0.648 206 V HN 0.619 nan 8.190 nan 0.000 0.447 207 F N 0.529 120.439 119.950 -0.068 0.000 2.043 207 F HA -0.258 4.270 4.527 0.001 0.000 0.297 207 F C 2.415 178.106 175.800 -0.183 0.000 1.121 207 F CA 1.982 59.818 58.000 -0.272 0.000 1.199 207 F CB -0.624 37.951 39.000 -0.708 0.000 0.968 207 F HN 0.048 nan 8.300 nan 0.000 0.478 208 M N 0.031 119.475 119.600 -0.260 0.000 2.082 208 M HA -0.189 4.292 4.480 0.001 0.000 0.258 208 M C 2.303 178.493 176.300 -0.183 0.000 1.069 208 M CA 1.464 56.573 55.300 -0.320 0.000 1.102 208 M CB -1.681 30.842 32.600 -0.129 0.000 1.336 208 M HN 0.096 nan 8.290 nan 0.000 0.404 209 V N -0.696 119.177 119.914 -0.067 0.000 2.407 209 V HA -0.270 3.851 4.120 0.001 0.000 0.248 209 V C 2.167 178.159 176.094 -0.170 0.000 1.055 209 V CA 1.838 64.085 62.300 -0.088 0.000 1.049 209 V CB -1.096 30.693 31.823 -0.056 0.000 0.662 209 V HN 0.433 nan 8.190 nan 0.000 0.455 210 H N -0.393 118.592 119.070 -0.141 0.000 2.389 210 H HA -0.040 4.517 4.556 0.001 0.000 0.299 210 H C 2.132 177.352 175.328 -0.181 0.000 1.081 210 H CA 1.483 57.430 56.048 -0.167 0.000 1.345 210 H CB -0.260 29.429 29.762 -0.121 0.000 1.393 210 H HN 0.289 nan 8.280 nan 0.000 0.520 211 L N -0.518 120.624 121.223 -0.136 0.000 2.131 211 L HA -0.165 4.176 4.340 0.001 0.000 0.210 211 L C 2.464 179.248 176.870 -0.143 0.000 1.092 211 L CA 1.048 55.775 54.840 -0.188 0.000 0.759 211 L CB -0.321 41.531 42.059 -0.345 0.000 0.903 211 L HN 0.350 nan 8.230 nan 0.000 0.435 212 A N -1.384 121.350 122.820 -0.144 0.000 1.997 212 A HA -0.018 4.303 4.320 0.001 0.000 0.212 212 A C 2.142 179.648 177.584 -0.130 0.000 1.178 212 A CA 1.319 53.285 52.037 -0.118 0.000 0.698 212 A CB -0.187 18.750 19.000 -0.105 0.000 0.842 212 A HN 0.317 nan 8.150 nan 0.000 0.458 213 T N -0.618 113.831 114.554 -0.174 0.000 2.990 213 T HA 0.222 4.573 4.350 0.001 0.000 0.250 213 T C 1.626 176.185 174.700 -0.235 0.000 1.041 213 T CA 0.122 62.093 62.100 -0.215 0.000 1.010 213 T CB -0.126 68.596 68.868 -0.245 0.000 1.003 213 T HN 0.293 nan 8.240 nan 0.000 0.499 214 I N 2.079 122.525 120.570 -0.207 0.000 2.145 214 I HA -0.167 4.004 4.170 0.001 0.000 0.244 214 I C -0.759 175.266 176.117 -0.153 0.000 1.075 214 I CA 1.584 62.780 61.300 -0.173 0.000 1.332 214 I CB -1.029 36.910 38.000 -0.101 0.000 1.033 214 I HN 0.176 nan 8.210 nan 0.000 0.410 215 P HA -0.095 nan 4.420 nan 0.000 0.222 215 P C 1.556 178.717 177.300 -0.230 0.000 1.147 215 P CA 1.394 64.442 63.100 -0.087 0.000 0.790 215 P CB -0.009 31.690 31.700 -0.001 0.000 0.780 216 I N -1.446 118.870 120.570 -0.423 0.000 2.385 216 I HA -0.052 4.119 4.170 0.001 0.000 0.244 216 I C 1.666 177.520 176.117 -0.438 0.000 1.089 216 I CA 1.893 62.704 61.300 -0.816 0.000 1.410 216 I CB -0.802 36.784 38.000 -0.691 0.000 1.117 216 I HN 0.016 nan 8.210 nan 0.000 0.429 217 T N -3.365 111.041 114.554 -0.247 0.000 3.087 217 T HA 0.444 4.795 4.350 0.001 0.000 0.283 217 T C 1.330 175.920 174.700 -0.183 0.000 0.956 217 T CA 0.383 62.427 62.100 -0.094 0.000 0.894 217 T CB 1.050 69.995 68.868 0.128 0.000 1.160 217 T HN 0.489 nan 8.240 nan 0.000 0.532 218 G N 1.651 110.320 108.800 -0.219 0.000 2.284 218 G HA2 -0.227 3.733 3.960 0.001 0.000 0.247 218 G HA3 -0.227 3.733 3.960 0.001 0.000 0.247 218 G C 0.357 175.043 174.900 -0.358 0.000 1.012 218 G CA 0.147 45.088 45.100 -0.264 0.000 0.618 218 G HN 1.591 nan 8.290 nan 0.000 0.521 219 T N -1.261 113.073 114.554 -0.367 0.000 0.758 219 T HA 0.214 4.564 4.350 0.001 0.000 0.752 219 T C 1.378 175.823 174.700 -0.425 0.000 0.988 219 T CA 1.397 63.209 62.100 -0.480 0.000 3.970 219 T CB -1.316 66.941 68.868 -1.018 0.000 2.245 219 T HN 1.853 nan 8.240 nan 0.000 0.393 220 G N 2.204 110.873 108.800 -0.219 0.000 2.724 220 G HA2 0.446 4.407 3.960 0.001 0.000 0.217 220 G HA3 0.446 4.407 3.960 0.001 0.000 0.217 220 G C 1.400 176.262 174.900 -0.063 0.000 1.251 220 G CA 0.414 45.421 45.100 -0.155 0.000 0.867 220 G HN 1.998 nan 8.290 nan 0.000 0.590 221 I N -1.132 119.439 120.570 0.001 0.000 5.839 221 I HA -0.269 3.902 4.170 0.001 0.000 0.194 221 I C -0.637 175.515 176.117 0.059 0.000 1.676 221 I CA 1.211 62.529 61.300 0.030 0.000 2.300 221 I CB -1.662 36.340 38.000 0.003 0.000 3.105 221 I HN 0.272 nan 8.210 nan 0.000 0.327 222 N N 0.608 119.326 118.700 0.032 0.000 3.112 222 N HA 0.310 5.051 4.740 0.001 0.000 0.231 222 N C -2.118 173.335 175.510 -0.096 0.000 1.385 222 N CA -1.227 51.844 53.050 0.034 0.000 0.790 222 N CB 1.280 39.861 38.487 0.156 0.000 1.563 222 N HN -0.163 nan 8.380 nan 0.000 0.613 223 P HA -0.050 nan 4.420 nan 0.000 0.218 223 P C 1.084 178.066 177.300 -0.530 0.000 1.148 223 P CA 1.335 63.924 63.100 -0.851 0.000 0.822 223 P CB 0.393 31.067 31.700 -1.711 0.000 0.784 224 A N 0.030 122.743 122.820 -0.178 0.000 1.898 224 A HA -0.205 4.116 4.320 0.001 0.000 0.216 224 A C 2.426 180.102 177.584 0.154 0.000 1.181 224 A CA 1.304 53.405 52.037 0.106 0.000 0.620 224 A CB -1.094 18.003 19.000 0.162 0.000 0.819 224 A HN -0.015 nan 8.150 nan 0.000 0.442 225 R N 0.391 120.961 120.500 0.116 0.000 2.083 225 R HA -0.111 4.230 4.340 0.001 0.000 0.237 225 R C 2.152 178.451 176.300 -0.003 0.000 1.137 225 R CA 2.182 58.339 56.100 0.095 0.000 0.951 225 R CB -0.674 29.737 30.300 0.185 0.000 0.851 225 R HN 0.481 nan 8.270 nan 0.000 0.434 226 S N 0.583 116.244 115.700 -0.065 0.000 2.368 226 S HA -0.120 4.351 4.470 0.001 0.000 0.224 226 S C 1.565 176.177 174.600 0.020 0.000 1.029 226 S CA 1.236 59.353 58.200 -0.138 0.000 0.988 226 S CB -0.483 62.602 63.200 -0.192 0.000 0.838 226 S HN 0.382 nan 8.310 nan 0.000 0.462 227 F N 2.720 122.686 119.950 0.028 0.000 2.075 227 F HA -0.030 4.498 4.527 0.001 0.000 0.297 227 F C 2.372 178.251 175.800 0.132 0.000 1.113 227 F CA 1.321 59.451 58.000 0.218 0.000 1.218 227 F CB -1.127 38.149 39.000 0.460 0.000 0.984 227 F HN 0.222 nan 8.300 nan 0.000 0.472 228 G N -0.309 108.554 108.800 0.106 0.000 2.476 228 G HA2 -0.310 3.650 3.960 0.001 0.000 0.218 228 G HA3 -0.310 3.650 3.960 0.001 0.000 0.218 228 G C 1.802 176.649 174.900 -0.089 0.000 1.164 228 G CA 1.103 46.193 45.100 -0.018 0.000 0.768 228 G HN 0.639 nan 8.290 nan 0.000 0.560 229 A N 0.930 123.699 122.820 -0.085 0.000 1.929 229 A HA 0.378 4.699 4.320 0.001 0.000 0.216 229 A C 2.822 180.326 177.584 -0.133 0.000 1.176 229 A CA 2.040 54.031 52.037 -0.077 0.000 0.628 229 A CB -0.725 18.198 19.000 -0.127 0.000 0.816 229 A HN 0.818 nan 8.150 nan 0.000 0.444 230 A N -0.408 122.224 122.820 -0.314 0.000 1.908 230 A HA -0.042 4.279 4.320 0.001 0.000 0.218 230 A C 2.228 179.427 177.584 -0.642 0.000 1.181 230 A CA 1.874 53.505 52.037 -0.677 0.000 0.627 230 A CB -0.973 17.401 19.000 -1.044 0.000 0.818 230 A HN 0.377 nan 8.150 nan 0.000 0.445 231 V N 0.491 120.165 119.914 -0.400 0.000 2.295 231 V HA -0.236 3.885 4.120 0.001 0.000 0.246 231 V C 2.396 178.499 176.094 0.015 0.000 1.049 231 V CA 1.875 64.126 62.300 -0.083 0.000 1.024 231 V CB -0.545 31.136 31.823 -0.236 0.000 0.648 231 V HN 0.536 nan 8.190 nan 0.000 0.447 232 I N -1.343 119.227 120.570 -0.001 0.000 2.480 232 I HA -0.110 4.061 4.170 0.001 0.000 0.251 232 I C 2.270 178.504 176.117 0.196 0.000 1.124 232 I CA 1.571 62.901 61.300 0.050 0.000 1.444 232 I CB -0.948 37.034 38.000 -0.029 0.000 1.098 232 I HN 0.315 nan 8.210 nan 0.000 0.428 233 F N 2.333 122.329 119.950 0.076 0.000 2.206 233 F HA -0.050 4.478 4.527 0.001 0.000 0.298 233 F C 1.084 176.899 175.800 0.024 0.000 1.090 233 F CA 0.598 58.660 58.000 0.104 0.000 1.323 233 F CB -0.273 38.702 39.000 -0.042 0.000 1.028 233 F HN 0.194 nan 8.300 nan 0.000 0.492 234 N N 0.598 119.275 118.700 -0.038 0.000 2.614 234 N HA -0.230 4.511 4.740 0.001 0.000 0.276 234 N C -0.910 174.559 175.510 -0.069 0.000 1.119 234 N CA 0.777 53.852 53.050 0.043 0.000 0.742 234 N CB -0.988 37.587 38.487 0.147 0.000 0.900 234 N HN 0.457 nan 8.380 nan 0.000 0.549 235 S N 0.640 116.273 115.700 -0.111 0.000 2.570 235 S HA 0.588 5.059 4.470 0.001 0.000 0.286 235 S C 1.083 175.763 174.600 0.133 0.000 1.099 235 S CA -0.674 57.479 58.200 -0.078 0.000 0.913 235 S CB 1.373 64.433 63.200 -0.233 0.000 1.085 235 S HN 0.228 nan 8.310 nan 0.000 0.480 236 N N 2.240 121.025 118.700 0.141 0.000 2.039 236 N HA -0.088 4.653 4.740 0.001 0.000 0.193 236 N C 1.570 177.202 175.510 0.203 0.000 1.044 236 N CA 1.546 54.714 53.050 0.197 0.000 0.847 236 N CB -0.535 38.027 38.487 0.125 0.000 1.030 236 N HN 0.816 nan 8.380 nan 0.000 0.422 237 K N 0.969 121.459 120.400 0.149 0.000 2.147 237 K HA -0.054 4.267 4.320 0.001 0.000 0.205 237 K C 1.740 178.435 176.600 0.160 0.000 1.049 237 K CA 0.798 57.175 56.287 0.150 0.000 0.936 237 K CB 0.074 32.646 32.500 0.121 0.000 0.722 237 K HN -0.079 nan 8.250 nan 0.000 0.446 238 V N -0.007 119.982 119.914 0.126 0.000 2.323 238 V HA -0.204 3.916 4.120 0.001 0.000 0.244 238 V C 1.754 177.895 176.094 0.079 0.000 1.041 238 V CA 1.786 64.113 62.300 0.046 0.000 1.025 238 V CB -0.548 31.257 31.823 -0.031 0.000 0.656 238 V HN 0.465 nan 8.190 nan 0.000 0.451 239 W N 0.285 121.686 121.300 0.167 0.000 2.392 239 W HA -0.163 4.498 4.660 0.001 0.000 0.279 239 W C 2.212 178.852 176.519 0.203 0.000 1.225 239 W CA 1.196 58.647 57.345 0.177 0.000 1.233 239 W CB -0.211 29.329 29.460 0.132 0.000 1.122 239 W HN 0.303 nan 8.180 nan 0.000 0.561 240 D N -0.283 120.360 120.400 0.404 0.000 2.178 240 D HA -0.165 4.476 4.640 0.001 0.000 0.202 240 D C 1.387 177.911 176.300 0.374 0.000 0.974 240 D CA 1.256 55.462 54.000 0.343 0.000 0.841 240 D CB -0.010 40.942 40.800 0.253 0.000 0.953 240 D HN -0.063 nan 8.370 nan 0.000 0.478 241 D N -0.770 119.801 120.400 0.286 0.000 2.350 241 D HA -0.035 4.606 4.640 0.001 0.000 0.213 241 D C 1.595 177.947 176.300 0.087 0.000 1.031 241 D CA 0.124 54.206 54.000 0.137 0.000 0.861 241 D CB 0.111 41.018 40.800 0.179 0.000 0.926 241 D HN 0.163 nan 8.370 nan 0.000 0.520 242 Q N 0.734 120.739 119.800 0.342 0.000 2.181 242 Q HA -0.142 4.198 4.340 0.001 0.000 0.205 242 Q C 2.009 178.260 176.000 0.418 0.000 0.980 242 Q CA 1.328 57.416 55.803 0.477 0.000 0.862 242 Q CB -0.383 28.714 28.738 0.598 0.000 0.905 242 Q HN 0.522 nan 8.270 nan 0.000 0.429 243 W N 0.108 121.571 121.300 0.272 0.000 2.342 243 W HA -0.181 4.480 4.660 0.001 0.000 0.297 243 W C 1.277 177.848 176.519 0.087 0.000 1.213 243 W CA 0.792 58.243 57.345 0.176 0.000 1.251 243 W CB -0.981 28.524 29.460 0.076 0.000 1.136 243 W HN 0.171 nan 8.180 nan 0.000 0.526 244 I N 0.435 120.362 120.570 -1.072 0.000 2.264 244 I HA -0.304 3.867 4.170 0.001 0.000 0.248 244 I C 2.102 177.753 176.117 -0.777 0.000 1.111 244 I CA 1.686 62.215 61.300 -1.286 0.000 1.382 244 I CB -0.814 36.164 38.000 -1.704 0.000 1.060 244 I HN -0.215 nan 8.210 nan 0.000 0.418 245 F N -1.248 118.599 119.950 -0.171 0.000 2.811 245 F HA -0.032 4.496 4.527 0.001 0.000 0.301 245 F C 1.527 177.172 175.800 -0.258 0.000 1.151 245 F CA 0.380 58.279 58.000 -0.168 0.000 1.412 245 F CB -0.524 38.380 39.000 -0.160 0.000 1.113 245 F HN 0.087 nan 8.300 nan 0.000 0.579 246 W N -1.860 119.413 121.300 -0.044 0.000 2.850 246 W HA 0.144 4.805 4.660 0.001 0.000 0.260 246 W C 2.118 178.502 176.519 -0.225 0.000 1.129 246 W CA 0.459 57.677 57.345 -0.212 0.000 1.587 246 W CB -0.732 28.580 29.460 -0.248 0.000 1.041 246 W HN -0.406 nan 8.180 nan 0.000 0.614 247 V N 0.683 120.696 119.914 0.165 0.000 2.307 247 V HA -0.150 3.971 4.120 0.001 0.000 0.245 247 V C 2.293 178.472 176.094 0.141 0.000 1.045 247 V CA 2.232 64.639 62.300 0.178 0.000 1.024 247 V CB -1.528 30.493 31.823 0.330 0.000 0.651 247 V HN 0.318 nan 8.190 nan 0.000 0.449 248 G N 0.781 109.593 108.800 0.019 0.000 2.480 248 G HA2 -0.198 3.763 3.960 0.001 0.000 0.216 248 G HA3 -0.198 3.763 3.960 0.001 0.000 0.216 248 G C -0.227 174.740 174.900 0.112 0.000 1.200 248 G CA 1.240 46.345 45.100 0.008 0.000 0.782 248 G HN 0.510 nan 8.290 nan 0.000 0.554 249 P HA -0.048 nan 4.420 nan 0.000 0.217 249 P C 1.484 179.022 177.300 0.398 0.000 1.150 249 P CA 0.674 63.909 63.100 0.224 0.000 0.832 249 P CB -0.092 31.714 31.700 0.177 0.000 0.787 250 F N -0.826 119.188 119.950 0.107 0.000 2.171 250 F HA -0.114 4.414 4.527 0.001 0.000 0.300 250 F C 2.295 178.279 175.800 0.307 0.000 1.090 250 F CA 0.580 58.666 58.000 0.143 0.000 1.293 250 F CB -1.382 37.527 39.000 -0.151 0.000 1.013 250 F HN -0.139 nan 8.300 nan 0.000 0.486 251 I N -0.597 120.211 120.570 0.397 0.000 2.142 251 I HA -0.231 3.940 4.170 0.001 0.000 0.240 251 I C 2.779 179.071 176.117 0.291 0.000 1.078 251 I CA 1.528 63.014 61.300 0.310 0.000 1.343 251 I CB -1.216 36.915 38.000 0.220 0.000 1.046 251 I HN 0.156 nan 8.210 nan 0.000 0.405 252 G N 0.535 109.497 108.800 0.269 0.000 2.469 252 G HA2 -0.300 3.661 3.960 0.001 0.000 0.219 252 G HA3 -0.300 3.661 3.960 0.001 0.000 0.219 252 G C 1.841 176.938 174.900 0.328 0.000 1.150 252 G CA 0.957 46.239 45.100 0.302 0.000 0.763 252 G HN 0.510 nan 8.290 nan 0.000 0.561 253 A N 1.037 124.034 122.820 0.296 0.000 1.933 253 A HA 0.259 4.580 4.320 0.001 0.000 0.218 253 A C 2.809 180.542 177.584 0.249 0.000 1.175 253 A CA 2.306 54.495 52.037 0.253 0.000 0.628 253 A CB -0.721 18.442 19.000 0.271 0.000 0.814 253 A HN 0.823 nan 8.150 nan 0.000 0.444 254 A N -0.693 122.301 122.820 0.290 0.000 1.930 254 A HA 0.056 4.376 4.320 0.001 0.000 0.217 254 A C 2.198 179.906 177.584 0.208 0.000 1.175 254 A CA 1.634 53.796 52.037 0.208 0.000 0.627 254 A CB -0.799 18.367 19.000 0.278 0.000 0.815 254 A HN 0.370 nan 8.150 nan 0.000 0.443 255 V N -0.121 119.958 119.914 0.274 0.000 2.427 255 V HA -0.217 3.904 4.120 0.001 0.000 0.248 255 V C 3.023 179.395 176.094 0.462 0.000 1.051 255 V CA 1.793 64.281 62.300 0.313 0.000 1.048 255 V CB -1.132 30.849 31.823 0.264 0.000 0.666 255 V HN 0.600 nan 8.190 nan 0.000 0.456 256 A N 0.029 123.095 122.820 0.411 0.000 1.933 256 A HA -0.091 4.229 4.320 0.001 0.000 0.218 256 A C 2.413 180.088 177.584 0.151 0.000 1.175 256 A CA 1.993 54.090 52.037 0.100 0.000 0.628 256 A CB -0.680 18.235 19.000 -0.142 0.000 0.814 256 A HN 0.554 nan 8.150 nan 0.000 0.444 257 A N -0.167 122.740 122.820 0.146 0.000 1.898 257 A HA 0.207 4.528 4.320 0.001 0.000 0.216 257 A C 2.495 180.038 177.584 -0.068 0.000 1.181 257 A CA 1.927 53.909 52.037 -0.092 0.000 0.620 257 A CB -0.966 18.066 19.000 0.052 0.000 0.819 257 A HN 1.006 nan 8.150 nan 0.000 0.442 258 A N -1.377 121.482 122.820 0.066 0.000 1.902 258 A HA -0.117 4.204 4.320 0.001 0.000 0.217 258 A C 2.144 179.799 177.584 0.118 0.000 1.181 258 A CA 1.711 53.794 52.037 0.077 0.000 0.623 258 A CB -0.865 18.198 19.000 0.105 0.000 0.818 258 A HN 0.683 nan 8.150 nan 0.000 0.443 259 Y N 0.338 120.678 120.300 0.067 0.000 2.097 259 Y HA -0.296 4.255 4.550 0.001 0.000 0.282 259 Y C 2.566 178.497 175.900 0.052 0.000 1.152 259 Y CA 2.398 60.551 58.100 0.088 0.000 1.136 259 Y CB -0.639 37.915 38.460 0.157 0.000 0.975 259 Y HN 0.650 nan 8.280 nan 0.000 0.498 260 H N 0.016 118.973 119.070 -0.188 0.000 2.387 260 H HA -0.178 4.379 4.556 0.001 0.000 0.299 260 H C 2.088 177.232 175.328 -0.308 0.000 1.090 260 H CA 1.866 57.722 56.048 -0.320 0.000 1.332 260 H CB -0.339 29.097 29.762 -0.544 0.000 1.386 260 H HN 0.471 nan 8.280 nan 0.000 0.516 261 Q N -0.025 119.553 119.800 -0.369 0.000 2.135 261 Q HA -0.220 4.121 4.340 0.001 0.000 0.204 261 Q C 1.973 177.845 176.000 -0.213 0.000 0.981 261 Q CA 1.730 57.356 55.803 -0.295 0.000 0.856 261 Q CB -0.373 28.289 28.738 -0.128 0.000 0.902 261 Q HN 0.640 nan 8.270 nan 0.000 0.425 262 Y N -0.135 120.003 120.300 -0.270 0.000 2.231 262 Y HA -0.097 4.454 4.550 0.001 0.000 0.294 262 Y C 2.060 177.786 175.900 -0.290 0.000 1.120 262 Y CA 1.064 59.023 58.100 -0.234 0.000 1.141 262 Y CB 0.109 38.464 38.460 -0.176 0.000 1.022 262 Y HN -0.126 nan 8.280 nan 0.000 0.523 263 V N 1.443 121.138 119.914 -0.365 0.000 3.330 263 V HA -0.230 3.891 4.120 0.001 0.000 0.273 263 V C 1.243 177.122 176.094 -0.358 0.000 1.179 263 V CA 1.184 63.247 62.300 -0.395 0.000 1.174 263 V CB -1.347 30.197 31.823 -0.465 0.000 0.794 263 V HN 0.514 nan 8.190 nan 0.000 0.527 264 L N 0.038 121.020 121.223 -0.402 0.000 3.833 264 L HA -0.282 4.059 4.340 0.001 0.000 0.447 264 L C 1.248 177.930 176.870 -0.313 0.000 1.213 264 L CA 0.635 55.258 54.840 -0.363 0.000 0.801 264 L CB -0.832 41.043 42.059 -0.307 0.000 1.676 264 L HN 0.544 nan 8.230 nan 0.000 0.883 265 R N -1.646 118.624 120.500 -0.383 0.000 2.546 265 R HA 0.446 4.787 4.340 0.001 0.000 0.320 265 R C 1.755 177.968 176.300 -0.145 0.000 1.021 265 R CA 0.432 56.406 56.100 -0.209 0.000 1.088 265 R CB 0.174 30.421 30.300 -0.088 0.000 1.278 265 R HN 0.307 nan 8.270 nan 0.000 0.557 266 A N 1.922 124.564 122.820 -0.297 0.000 1.917 266 A HA -0.104 4.217 4.320 0.001 0.000 0.219 266 A C 1.861 179.503 177.584 0.096 0.000 1.182 266 A CA 1.686 53.758 52.037 0.058 0.000 0.633 266 A CB -0.593 18.398 19.000 -0.016 0.000 0.819 266 A HN 0.519 nan 8.150 nan 0.000 0.448 267 A N -0.427 122.393 122.820 0.001 0.000 2.460 267 A HA 0.362 4.683 4.320 0.001 0.000 0.364 267 A C 1.664 179.264 177.584 0.027 0.000 1.440 267 A CA 0.820 52.859 52.037 0.003 0.000 1.247 267 A CB -0.956 18.027 19.000 -0.028 0.000 1.307 267 A HN 1.446 nan 8.150 nan 0.000 0.627 268 A N -0.634 122.194 122.820 0.012 0.000 2.543 268 A HA 0.400 4.721 4.320 0.001 0.000 0.258 268 A C 0.317 177.912 177.584 0.019 0.000 1.391 268 A CA -0.246 51.802 52.037 0.019 0.000 1.066 268 A CB -0.841 18.166 19.000 0.011 0.000 0.972 268 A HN 0.429 nan 8.150 nan 0.000 0.560 269 I N 1.132 121.717 120.570 0.024 0.000 2.455 269 I HA 0.035 4.206 4.170 0.001 0.000 0.303 269 I C 0.469 176.614 176.117 0.047 0.000 1.180 269 I CA 0.289 61.607 61.300 0.030 0.000 1.469 269 I CB -0.487 37.530 38.000 0.029 0.000 1.480 269 I HN 0.246 nan 8.210 nan 0.000 0.669 270 K N 5.866 126.288 120.400 0.035 0.000 2.263 270 K HA 0.475 4.796 4.320 0.001 0.000 0.282 270 K C -0.053 176.565 176.600 0.030 0.000 1.089 270 K CA -0.322 55.987 56.287 0.036 0.000 0.907 270 K CB 0.775 33.292 32.500 0.030 0.000 1.148 270 K HN 0.570 nan 8.250 nan 0.000 0.470 271 A N 5.285 128.124 122.820 0.031 0.000 2.520 271 A HA 0.243 4.563 4.320 0.001 0.000 0.245 271 A C -0.409 177.185 177.584 0.017 0.000 1.072 271 A CA -0.228 51.821 52.037 0.021 0.000 0.761 271 A CB -0.103 18.904 19.000 0.012 0.000 1.004 271 A HN 0.807 nan 8.150 nan 0.000 0.499 272 L N 2.225 123.455 121.223 0.012 0.000 2.334 272 L HA 0.454 4.795 4.340 0.001 0.000 0.277 272 L C 1.343 178.217 176.870 0.007 0.000 1.075 272 L CA -0.411 54.436 54.840 0.012 0.000 0.804 272 L CB 1.258 43.323 42.059 0.010 0.000 1.174 272 L HN 0.886 nan 8.230 nan 0.000 0.438 273 G N 1.908 110.715 108.800 0.012 0.000 2.097 273 G HA2 0.214 4.175 3.960 0.001 0.000 0.256 273 G HA3 0.214 4.175 3.960 0.001 0.000 0.256 273 G C -0.141 174.757 174.900 -0.005 0.000 1.082 273 G CA 0.108 45.215 45.100 0.011 0.000 0.956 273 G HN 0.528 nan 8.290 nan 0.000 0.420 274 S N 0.000 115.690 115.700 -0.017 0.000 2.498 274 S HA 0.000 4.471 4.470 0.001 0.000 0.327 274 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 274 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 274 S HN 0.000 nan 8.310 nan 0.000 0.517