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 3g8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVSLAGQTV DVKKILNEIP KRTVTAALLE GGEIVAVEEA DDEHAERKLV DATA SEQUENCE RRHDVEGKVV FVTARPCLYC ARELAEAGVA GVVYLGRGRG LGPYYLARSG DATA SEQUENCE VEVVEVHPDE PLGYDPVDRL DVLLTFGGNP YLTEEDVAAR VYCLLTGRGF DATA SEQUENCE DADIAPAPEN LSGRVEIMVT RGDPDEAVEL LKEELPVFRI RRFLISGEFD DATA SEQUENCE RDELRERILE DIEPRILDPF AVRARIARAG AFSSSREAEV FIGDVLTSVG DATA SEQUENCE REVNLNDPRT VVTVDVLGPR VSVGVEKR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 2.171 122.566 120.400 -0.008 0.000 2.295 2 K HA 0.967 5.283 4.320 -0.006 0.000 0.239 2 K C -1.216 175.375 176.600 -0.015 0.000 0.991 2 K CA -1.217 55.066 56.287 -0.007 0.000 0.845 2 K CB 2.723 35.221 32.500 -0.002 0.000 1.197 2 K HN 0.253 nan 8.250 nan 0.000 0.441 3 V N 1.256 121.163 119.914 -0.012 0.000 2.577 3 V HA 0.264 4.380 4.120 -0.006 0.000 0.303 3 V C -1.071 175.016 176.094 -0.011 0.000 1.042 3 V CA -0.738 61.550 62.300 -0.021 0.000 0.872 3 V CB 2.045 33.846 31.823 -0.037 0.000 0.998 3 V HN 0.872 nan 8.190 nan 0.000 0.423 4 S N 6.767 122.460 115.700 -0.013 0.000 2.448 4 S HA 0.804 5.270 4.470 -0.006 0.000 0.320 4 S C -0.526 174.069 174.600 -0.008 0.000 1.071 4 S CA -0.510 57.687 58.200 -0.006 0.000 1.113 4 S CB 0.661 63.858 63.200 -0.005 0.000 0.972 4 S HN 0.687 nan 8.310 nan 0.000 0.465 5 L N -0.457 120.764 121.223 -0.003 0.000 2.469 5 L HA 0.892 5.228 4.340 -0.006 0.000 0.256 5 L C 0.104 176.977 176.870 0.004 0.000 1.006 5 L CA -1.322 53.516 54.840 -0.003 0.000 0.832 5 L CB 1.253 43.307 42.059 -0.010 0.000 1.421 5 L HN 0.657 nan 8.230 nan 0.000 0.410 6 A N 1.252 124.076 122.820 0.006 0.000 2.665 6 A HA 0.087 4.403 4.320 -0.006 0.000 0.301 6 A C 1.597 179.187 177.584 0.010 0.000 1.509 6 A CA 1.656 53.699 52.037 0.010 0.000 0.789 6 A CB -2.218 16.791 19.000 0.015 0.000 1.024 6 A HN 2.795 nan 8.150 nan 0.000 0.460 7 G N -2.590 106.215 108.800 0.007 0.000 2.304 7 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.252 7 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.252 7 G C 0.206 175.110 174.900 0.007 0.000 1.014 7 G CA 1.082 46.186 45.100 0.007 0.000 0.619 7 G HN 1.281 nan 8.290 nan 0.000 0.525 8 Q N 0.132 119.937 119.800 0.009 0.000 2.212 8 Q HA 0.626 4.962 4.340 -0.006 0.000 0.238 8 Q C -0.614 175.391 176.000 0.008 0.000 0.955 8 Q CA -0.019 55.789 55.803 0.010 0.000 0.906 8 Q CB 1.310 30.057 28.738 0.015 0.000 1.215 8 Q HN 0.168 nan 8.270 nan 0.000 0.478 9 T N 1.123 115.681 114.554 0.007 0.000 2.809 9 T HA 0.405 4.751 4.350 -0.006 0.000 0.284 9 T C -0.999 173.707 174.700 0.010 0.000 0.992 9 T CA -0.619 61.484 62.100 0.006 0.000 0.957 9 T CB 1.073 69.942 68.868 0.002 0.000 0.942 9 T HN 0.430 nan 8.240 nan 0.000 0.439 10 V N 1.636 121.560 119.914 0.017 0.000 2.417 10 V HA 0.612 4.728 4.120 -0.006 0.000 0.291 10 V C -0.462 175.643 176.094 0.019 0.000 1.024 10 V CA -0.840 61.476 62.300 0.027 0.000 0.861 10 V CB 1.727 33.591 31.823 0.068 0.000 0.985 10 V HN 0.777 nan 8.190 nan 0.000 0.436 11 D N 4.406 124.808 120.400 0.003 0.000 2.380 11 D HA 0.250 4.886 4.640 -0.006 0.000 0.230 11 D C 0.982 177.278 176.300 -0.006 0.000 1.154 11 D CA -0.004 53.994 54.000 -0.003 0.000 0.859 11 D CB 1.827 42.621 40.800 -0.011 0.000 1.045 11 D HN 0.423 nan 8.370 nan 0.000 0.495 12 V N 5.183 125.106 119.914 0.016 0.000 2.261 12 V HA -0.247 3.869 4.120 -0.006 0.000 0.246 12 V C 2.423 178.529 176.094 0.020 0.000 1.047 12 V CA 1.670 63.996 62.300 0.042 0.000 1.015 12 V CB -0.318 31.512 31.823 0.011 0.000 0.642 12 V HN 0.561 nan 8.190 nan 0.000 0.446 13 K N -0.107 120.319 120.400 0.043 0.000 2.097 13 K HA -0.203 4.113 4.320 -0.006 0.000 0.206 13 K C 2.262 178.855 176.600 -0.011 0.000 1.049 13 K CA 1.447 57.766 56.287 0.054 0.000 0.933 13 K CB -0.186 32.350 32.500 0.059 0.000 0.717 13 K HN 0.382 nan 8.250 nan 0.000 0.442 14 K N 1.036 121.417 120.400 -0.032 0.000 2.002 14 K HA -0.144 4.173 4.320 -0.006 0.000 0.209 14 K C 2.024 178.563 176.600 -0.101 0.000 1.048 14 K CA 1.180 57.435 56.287 -0.052 0.000 0.930 14 K CB 0.040 32.515 32.500 -0.042 0.000 0.714 14 K HN -0.057 nan 8.250 nan 0.000 0.438 15 I N 1.669 122.145 120.570 -0.157 0.000 2.099 15 I HA -0.286 3.881 4.170 -0.006 0.000 0.239 15 I C 2.487 178.397 176.117 -0.346 0.000 1.066 15 I CA 0.976 62.107 61.300 -0.282 0.000 1.324 15 I CB -1.389 36.344 38.000 -0.445 0.000 1.037 15 I HN 0.282 nan 8.210 nan 0.000 0.401 16 L N 1.501 122.500 121.223 -0.373 0.000 2.064 16 L HA -0.280 4.056 4.340 -0.006 0.000 0.216 16 L C 2.107 178.899 176.870 -0.131 0.000 1.077 16 L CA 2.058 56.746 54.840 -0.252 0.000 0.766 16 L CB -1.293 40.753 42.059 -0.022 0.000 0.890 16 L HN 0.329 nan 8.230 nan 0.000 0.435 17 N N -0.786 117.857 118.700 -0.095 0.000 2.512 17 N HA -0.118 4.619 4.740 -0.006 0.000 0.183 17 N C 1.522 176.993 175.510 -0.065 0.000 1.073 17 N CA 0.859 53.874 53.050 -0.059 0.000 0.911 17 N CB 0.099 38.562 38.487 -0.040 0.000 0.964 17 N HN 0.529 nan 8.380 nan 0.000 0.447 18 E N -0.458 119.685 120.200 -0.095 0.000 2.415 18 E HA 0.097 4.443 4.350 -0.006 0.000 0.197 18 E C 0.208 176.763 176.600 -0.075 0.000 1.007 18 E CA -0.010 56.342 56.400 -0.079 0.000 0.890 18 E CB 0.347 29.995 29.700 -0.086 0.000 0.891 18 E HN 0.515 nan 8.360 nan 0.000 0.496 19 I N 0.072 120.585 120.570 -0.094 0.000 2.385 19 I HA 0.410 4.576 4.170 -0.006 0.000 0.294 19 I C -2.461 173.638 176.117 -0.030 0.000 0.988 19 I CA -2.752 58.508 61.300 -0.066 0.000 1.265 19 I CB 0.784 38.733 38.000 -0.085 0.000 1.388 19 I HN -0.296 nan 8.210 nan 0.000 0.480 20 P HA 0.201 nan 4.420 nan 0.000 0.271 20 P C -0.808 176.500 177.300 0.013 0.000 1.218 20 P CA -0.309 62.790 63.100 -0.000 0.000 0.780 20 P CB 0.905 32.607 31.700 0.003 0.000 0.901 21 K N 1.780 122.189 120.400 0.015 0.000 2.469 21 K HA 0.202 4.518 4.320 -0.006 0.000 0.204 21 K C 1.604 178.217 176.600 0.023 0.000 1.047 21 K CA -0.346 55.956 56.287 0.026 0.000 1.072 21 K CB 0.540 33.055 32.500 0.026 0.000 0.863 21 K HN 0.272 nan 8.250 nan 0.000 0.530 22 R N 1.406 121.917 120.500 0.018 0.000 2.113 22 R HA -0.118 4.218 4.340 -0.006 0.000 0.244 22 R C 1.397 177.709 176.300 0.019 0.000 1.142 22 R CA 2.147 58.256 56.100 0.016 0.000 0.953 22 R CB -0.278 30.030 30.300 0.014 0.000 0.860 22 R HN 0.342 nan 8.270 nan 0.000 0.438 23 T N -3.949 110.620 114.554 0.025 0.000 2.742 23 T HA 0.396 4.742 4.350 -0.006 0.000 0.282 23 T C -0.062 174.660 174.700 0.037 0.000 1.025 23 T CA -1.019 61.099 62.100 0.029 0.000 1.020 23 T CB 1.296 70.183 68.868 0.031 0.000 1.317 23 T HN -0.188 nan 8.240 nan 0.000 0.538 24 V N 1.825 121.761 119.914 0.037 0.000 2.644 24 V HA 0.333 4.450 4.120 -0.006 0.000 0.305 24 V C 0.522 176.648 176.094 0.053 0.000 1.053 24 V CA 0.509 62.834 62.300 0.041 0.000 1.186 24 V CB 0.310 32.145 31.823 0.019 0.000 0.895 24 V HN 1.081 nan 8.190 nan 0.000 0.490 25 T N 3.770 118.366 114.554 0.070 0.000 2.900 25 T HA 0.755 5.101 4.350 -0.006 0.000 0.295 25 T C -0.371 174.389 174.700 0.099 0.000 1.044 25 T CA -0.175 61.969 62.100 0.074 0.000 0.995 25 T CB 1.868 70.775 68.868 0.065 0.000 1.072 25 T HN 0.982 nan 8.240 nan 0.000 0.473 26 A N 1.433 124.303 122.820 0.084 0.000 2.386 26 A HA 0.948 5.264 4.320 -0.006 0.000 0.311 26 A C -0.867 176.759 177.584 0.069 0.000 1.068 26 A CA -0.817 51.279 52.037 0.097 0.000 0.743 26 A CB 1.338 20.382 19.000 0.074 0.000 1.258 26 A HN 1.120 nan 8.150 nan 0.000 0.429 27 A N 1.333 124.208 122.820 0.092 0.000 2.374 27 A HA 0.656 4.972 4.320 -0.006 0.000 0.305 27 A C -1.254 176.349 177.584 0.032 0.000 1.053 27 A CA -0.459 51.595 52.037 0.030 0.000 0.726 27 A CB 1.049 20.054 19.000 0.008 0.000 1.229 27 A HN 1.306 nan 8.150 nan 0.000 0.431 28 L N 2.641 123.845 121.223 -0.032 0.000 2.290 28 L HA 0.614 4.950 4.340 -0.006 0.000 0.284 28 L C -1.086 175.777 176.870 -0.013 0.000 1.078 28 L CA -0.296 54.530 54.840 -0.022 0.000 0.815 28 L CB 0.820 42.834 42.059 -0.075 0.000 1.162 28 L HN 0.568 nan 8.230 nan 0.000 0.435 29 L N 4.888 126.121 121.223 0.016 0.000 2.334 29 L HA 0.587 4.923 4.340 -0.006 0.000 0.273 29 L C -0.398 176.479 176.870 0.013 0.000 1.013 29 L CA -0.329 54.519 54.840 0.014 0.000 0.816 29 L CB 1.697 43.778 42.059 0.037 0.000 1.278 29 L HN 0.596 nan 8.230 nan 0.000 0.431 30 E N 0.797 121.000 120.200 0.006 0.000 2.317 30 E HA 0.523 4.869 4.350 -0.006 0.000 0.270 30 E C 0.053 176.656 176.600 0.004 0.000 0.899 30 E CA 0.309 56.713 56.400 0.007 0.000 0.814 30 E CB 1.630 31.334 29.700 0.007 0.000 1.296 30 E HN 0.764 nan 8.360 nan 0.000 0.404 31 G N 2.512 111.316 108.800 0.006 0.000 2.491 31 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.203 31 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.203 31 G C 0.361 175.263 174.900 0.003 0.000 1.052 31 G CA -0.360 44.742 45.100 0.003 0.000 0.675 31 G HN 0.693 nan 8.290 nan 0.000 0.504 32 G N 1.253 110.055 108.800 0.003 0.000 2.437 32 G HA2 0.671 4.628 3.960 -0.006 0.000 0.315 32 G HA3 0.671 4.628 3.960 -0.006 0.000 0.315 32 G C -0.416 174.480 174.900 -0.007 0.000 1.210 32 G CA 0.290 45.392 45.100 0.004 0.000 0.943 32 G HN 0.722 nan 8.290 nan 0.000 0.471 33 E N 1.968 122.161 120.200 -0.012 0.000 2.281 33 E HA 0.567 4.913 4.350 -0.006 0.000 0.262 33 E C -0.489 176.094 176.600 -0.028 0.000 0.933 33 E CA -1.107 55.278 56.400 -0.025 0.000 0.809 33 E CB 2.146 31.833 29.700 -0.022 0.000 1.242 33 E HN 0.349 nan 8.360 nan 0.000 0.418 34 I N 1.741 122.285 120.570 -0.043 0.000 2.556 34 I HA -0.025 4.141 4.170 -0.006 0.000 0.284 34 I C 0.806 176.898 176.117 -0.041 0.000 1.114 34 I CA -0.036 61.235 61.300 -0.049 0.000 1.418 34 I CB 0.796 38.757 38.000 -0.065 0.000 1.394 34 I HN 0.548 nan 8.210 nan 0.000 0.552 35 V N 2.411 122.296 119.914 -0.048 0.000 3.485 35 V HA 0.665 4.781 4.120 -0.006 0.000 0.280 35 V C 0.376 176.419 176.094 -0.085 0.000 1.495 35 V CA 0.288 62.562 62.300 -0.044 0.000 1.018 35 V CB 0.073 31.882 31.823 -0.024 0.000 0.818 35 V HN 0.751 nan 8.190 nan 0.000 0.436 36 A N -0.435 122.297 122.820 -0.146 0.000 2.610 36 A HA 0.873 5.190 4.320 -0.006 0.000 0.291 36 A C -1.409 176.047 177.584 -0.214 0.000 1.086 36 A CA -0.346 51.523 52.037 -0.280 0.000 0.677 36 A CB 2.156 20.727 19.000 -0.714 0.000 1.278 36 A HN 0.766 nan 8.150 nan 0.000 0.414 37 V N 1.232 121.033 119.914 -0.187 0.000 2.852 37 V HA 0.578 4.694 4.120 -0.006 0.000 0.300 37 V C -1.334 174.746 176.094 -0.022 0.000 1.205 37 V CA -0.680 61.574 62.300 -0.076 0.000 0.940 37 V CB 1.941 33.740 31.823 -0.040 0.000 1.047 37 V HN 0.917 nan 8.190 nan 0.000 0.429 38 E N 2.477 122.684 120.200 0.013 0.000 2.340 38 E HA 0.603 4.950 4.350 -0.006 0.000 0.273 38 E C -1.157 175.474 176.600 0.051 0.000 0.891 38 E CA -0.688 55.745 56.400 0.054 0.000 0.757 38 E CB 3.272 33.027 29.700 0.090 0.000 1.231 38 E HN 0.741 nan 8.360 nan 0.000 0.439 39 E N 0.487 120.718 120.200 0.051 0.000 2.207 39 E HA 0.595 4.941 4.350 -0.006 0.000 0.270 39 E C -0.820 175.811 176.600 0.052 0.000 0.927 39 E CA -0.994 55.434 56.400 0.047 0.000 0.799 39 E CB 2.095 31.817 29.700 0.036 0.000 1.172 39 E HN 0.509 nan 8.360 nan 0.000 0.404 40 A N 2.660 125.514 122.820 0.057 0.000 2.454 40 A HA 0.213 4.529 4.320 -0.006 0.000 0.260 40 A C -0.311 177.301 177.584 0.046 0.000 1.106 40 A CA -0.039 52.038 52.037 0.067 0.000 0.780 40 A CB -0.040 19.012 19.000 0.088 0.000 1.044 40 A HN 0.703 nan 8.150 nan 0.000 0.498 41 D N 1.035 121.456 120.400 0.033 0.000 3.519 41 D HA 0.194 4.830 4.640 -0.006 0.000 0.203 41 D C 0.195 176.495 176.300 -0.000 0.000 1.117 41 D CA 0.014 54.023 54.000 0.015 0.000 1.295 41 D CB -0.135 40.670 40.800 0.008 0.000 0.943 41 D HN 0.245 nan 8.370 nan 0.000 0.220 42 D N -0.435 119.953 120.400 -0.021 0.000 2.371 42 D HA 0.093 4.729 4.640 -0.006 0.000 0.221 42 D C -0.316 175.926 176.300 -0.096 0.000 0.986 42 D CA 0.612 54.582 54.000 -0.050 0.000 0.899 42 D CB 0.164 40.936 40.800 -0.048 0.000 0.902 42 D HN 0.323 nan 8.370 nan 0.000 0.530 43 E N -0.845 119.314 120.200 -0.068 0.000 2.227 43 E HA 0.214 4.560 4.350 -0.006 0.000 0.268 43 E C -0.662 175.927 176.600 -0.018 0.000 0.907 43 E CA -0.607 55.736 56.400 -0.096 0.000 0.786 43 E CB 1.292 30.968 29.700 -0.039 0.000 1.191 43 E HN 0.163 nan 8.360 nan 0.000 0.411 44 H N 1.264 120.325 119.070 -0.014 0.000 2.707 44 H HA 0.113 4.666 4.556 -0.006 0.000 0.359 44 H C 0.970 176.305 175.328 0.011 0.000 1.113 44 H CA 0.123 56.168 56.048 -0.006 0.000 1.422 44 H CB 1.494 31.250 29.762 -0.010 0.000 1.443 44 H HN 0.735 nan 8.280 nan 0.000 0.591 45 A N 3.345 126.256 122.820 0.152 0.000 1.892 45 A HA -0.274 4.042 4.320 -0.006 0.000 0.218 45 A C 2.037 179.677 177.584 0.093 0.000 1.188 45 A CA 2.003 54.098 52.037 0.096 0.000 0.631 45 A CB -0.416 18.627 19.000 0.072 0.000 0.822 45 A HN 0.837 nan 8.150 nan 0.000 0.447 46 E N -0.570 119.682 120.200 0.086 0.000 2.118 46 E HA -0.196 4.150 4.350 -0.006 0.000 0.195 46 E C 2.111 178.764 176.600 0.087 0.000 0.992 46 E CA 1.422 57.867 56.400 0.074 0.000 0.804 46 E CB -0.297 29.432 29.700 0.047 0.000 0.741 46 E HN 0.687 nan 8.360 nan 0.000 0.458 47 R N 1.254 121.817 120.500 0.105 0.000 2.081 47 R HA -0.131 4.205 4.340 -0.006 0.000 0.235 47 R C 1.721 178.066 176.300 0.076 0.000 1.131 47 R CA 1.526 57.678 56.100 0.086 0.000 0.960 47 R CB 0.030 30.375 30.300 0.075 0.000 0.856 47 R HN 0.079 nan 8.270 nan 0.000 0.436 48 K N 0.286 120.734 120.400 0.080 0.000 2.057 48 K HA -0.156 4.161 4.320 -0.006 0.000 0.207 48 K C 2.096 178.773 176.600 0.128 0.000 1.049 48 K CA 1.127 57.464 56.287 0.083 0.000 0.931 48 K CB -0.259 32.289 32.500 0.081 0.000 0.714 48 K HN 0.079 nan 8.250 nan 0.000 0.440 49 L N 1.145 122.451 121.223 0.138 0.000 1.970 49 L HA -0.200 4.136 4.340 -0.006 0.000 0.212 49 L C 2.192 179.174 176.870 0.185 0.000 1.071 49 L CA 1.562 56.511 54.840 0.182 0.000 0.751 49 L CB -0.511 41.606 42.059 0.097 0.000 0.889 49 L HN -0.071 nan 8.230 nan 0.000 0.432 50 V N 0.040 120.023 119.914 0.116 0.000 2.332 50 V HA -0.296 3.820 4.120 -0.006 0.000 0.248 50 V C 2.769 178.909 176.094 0.077 0.000 1.055 50 V CA 2.114 64.469 62.300 0.092 0.000 1.038 50 V CB -0.824 31.041 31.823 0.070 0.000 0.651 50 V HN 0.524 nan 8.190 nan 0.000 0.450 51 R N 0.097 120.636 120.500 0.065 0.000 2.148 51 R HA -0.060 4.276 4.340 -0.006 0.000 0.223 51 R C 2.158 178.453 176.300 -0.008 0.000 1.088 51 R CA 1.315 57.433 56.100 0.030 0.000 0.985 51 R CB -0.004 30.311 30.300 0.026 0.000 0.880 51 R HN 0.427 nan 8.270 nan 0.000 0.451 52 R N -1.068 119.423 120.500 -0.016 0.000 2.365 52 R HA 0.192 4.528 4.340 -0.006 0.000 0.223 52 R C -0.072 175.903 176.300 -0.543 0.000 0.899 52 R CA 0.084 56.043 56.100 -0.234 0.000 1.059 52 R CB 0.638 30.798 30.300 -0.233 0.000 1.086 52 R HN 0.260 nan 8.270 nan 0.000 0.522 53 H N -1.190 117.893 119.070 0.022 0.000 2.990 53 H HA 0.120 4.672 4.556 -0.006 0.000 0.343 53 H C -1.357 173.985 175.328 0.023 0.000 1.270 53 H CA -0.890 55.171 56.048 0.022 0.000 1.118 53 H CB 1.858 31.634 29.762 0.024 0.000 1.861 53 H HN -0.151 nan 8.280 nan 0.000 0.544 54 D N 2.139 122.634 120.400 0.158 0.000 2.428 54 D HA 0.130 4.766 4.640 -0.006 0.000 0.221 54 D C 0.978 177.328 176.300 0.084 0.000 1.123 54 D CA -0.297 53.759 54.000 0.093 0.000 0.869 54 D CB 0.986 41.826 40.800 0.066 0.000 1.032 54 D HN 0.380 nan 8.370 nan 0.000 0.506 55 V N 1.453 121.412 119.914 0.075 0.000 3.647 55 V HA 0.231 4.348 4.120 -0.006 0.000 0.279 55 V C 0.780 176.903 176.094 0.049 0.000 1.314 55 V CA -0.328 62.008 62.300 0.061 0.000 1.125 55 V CB -0.619 31.241 31.823 0.063 0.000 0.907 55 V HN 0.455 nan 8.190 nan 0.000 0.434 56 E N 1.453 121.680 120.200 0.046 0.000 2.493 56 E HA 0.316 4.662 4.350 -0.006 0.000 0.255 56 E C 1.411 178.031 176.600 0.034 0.000 0.999 56 E CA 0.917 57.340 56.400 0.039 0.000 0.934 56 E CB 0.038 29.759 29.700 0.035 0.000 0.940 56 E HN 0.775 nan 8.360 nan 0.000 0.473 57 G N 4.112 112.931 108.800 0.032 0.000 2.205 57 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.261 57 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.261 57 G C 0.219 175.135 174.900 0.028 0.000 0.980 57 G CA 0.525 45.642 45.100 0.028 0.000 0.632 57 G HN 0.501 nan 8.290 nan 0.000 0.533 58 K N -0.208 120.211 120.400 0.032 0.000 2.179 58 K HA 0.724 5.041 4.320 -0.006 0.000 0.238 58 K C 0.182 176.803 176.600 0.035 0.000 1.033 58 K CA -0.615 55.691 56.287 0.031 0.000 0.926 58 K CB 1.398 33.918 32.500 0.032 0.000 1.151 58 K HN 0.135 nan 8.250 nan 0.000 0.492 59 V N 0.964 120.901 119.914 0.037 0.000 2.628 59 V HA 0.343 4.459 4.120 -0.006 0.000 0.306 59 V C -0.496 175.635 176.094 0.061 0.000 1.045 59 V CA -0.875 61.452 62.300 0.046 0.000 0.905 59 V CB 2.086 33.936 31.823 0.046 0.000 0.997 59 V HN 0.386 nan 8.190 nan 0.000 0.436 60 V N 4.285 124.241 119.914 0.070 0.000 2.604 60 V HA 0.500 4.616 4.120 -0.006 0.000 0.305 60 V C -0.941 175.230 176.094 0.128 0.000 1.043 60 V CA -0.645 61.710 62.300 0.093 0.000 0.888 60 V CB 1.876 33.740 31.823 0.069 0.000 0.995 60 V HN 0.721 nan 8.190 nan 0.000 0.429 61 F N 4.747 124.706 119.950 0.016 0.000 2.449 61 F HA 0.778 5.302 4.527 -0.006 0.000 0.342 61 F C -0.540 175.281 175.800 0.034 0.000 1.127 61 F CA -0.421 57.591 58.000 0.021 0.000 0.975 61 F CB 1.493 40.493 39.000 0.001 0.000 1.146 61 F HN 0.284 nan 8.300 nan 0.000 0.444 62 V N 4.604 124.520 119.914 0.003 0.000 2.769 62 V HA 0.239 4.355 4.120 -0.006 0.000 0.312 62 V C 0.467 176.611 176.094 0.082 0.000 1.061 62 V CA -0.668 61.690 62.300 0.096 0.000 0.931 62 V CB 1.735 33.574 31.823 0.026 0.000 1.010 62 V HN 0.778 nan 8.190 nan 0.000 0.433 63 T N 1.788 116.438 114.554 0.159 0.000 3.219 63 T HA 0.570 4.916 4.350 -0.006 0.000 0.249 63 T C 0.158 174.916 174.700 0.096 0.000 1.099 63 T CA 0.818 63.023 62.100 0.175 0.000 0.988 63 T CB -0.490 68.485 68.868 0.179 0.000 0.999 63 T HN 1.031 nan 8.240 nan 0.000 0.550 64 A N 0.418 123.270 122.820 0.053 0.000 2.581 64 A HA 0.703 5.019 4.320 -0.006 0.000 0.290 64 A C -1.073 176.485 177.584 -0.043 0.000 1.119 64 A CA -1.049 51.000 52.037 0.020 0.000 0.670 64 A CB 0.842 19.831 19.000 -0.020 0.000 1.280 64 A HN 0.365 nan 8.150 nan 0.000 0.425 65 R N 1.024 121.455 120.500 -0.116 0.000 2.404 65 R HA 0.341 4.677 4.340 -0.006 0.000 0.315 65 R C -2.404 173.728 176.300 -0.280 0.000 1.032 65 R CA -1.068 54.830 56.100 -0.336 0.000 0.992 65 R CB -0.133 30.010 30.300 -0.263 0.000 0.959 65 R HN 0.402 nan 8.270 nan 0.000 0.428 66 P HA -0.045 nan 4.420 nan 0.000 0.268 66 P C 0.109 177.293 177.300 -0.194 0.000 1.205 66 P CA -0.534 62.432 63.100 -0.223 0.000 0.771 66 P CB 0.405 31.995 31.700 -0.184 0.000 0.858 67 C N 2.215 121.410 119.300 -0.174 0.000 2.396 67 C HA 0.356 4.812 4.460 -0.006 0.000 0.359 67 C C 2.134 177.074 174.990 -0.084 0.000 1.307 67 C CA -0.606 58.347 59.018 -0.109 0.000 2.392 67 C CB -0.935 26.754 27.740 -0.085 0.000 2.245 67 C HN 0.568 nan 8.230 nan 0.000 0.615 68 L N -0.675 120.494 121.223 -0.090 0.000 2.093 68 L HA -0.081 4.255 4.340 -0.006 0.000 0.208 68 L C 2.498 179.238 176.870 -0.216 0.000 1.085 68 L CA 1.684 56.408 54.840 -0.192 0.000 0.755 68 L CB -0.713 41.178 42.059 -0.279 0.000 0.904 68 L HN 0.803 nan 8.230 nan 0.000 0.435 69 Y N -0.688 119.542 120.300 -0.117 0.000 2.181 69 Y HA -0.294 4.253 4.550 -0.006 0.000 0.288 69 Y C 2.768 178.626 175.900 -0.070 0.000 1.146 69 Y CA 1.617 59.684 58.100 -0.055 0.000 1.164 69 Y CB -0.545 37.934 38.460 0.033 0.000 0.982 69 Y HN 0.215 nan 8.280 nan 0.000 0.515 70 C N -1.038 118.328 119.300 0.109 0.000 2.450 70 C HA -0.074 4.382 4.460 -0.006 0.000 0.279 70 C C 2.912 177.868 174.990 -0.056 0.000 1.335 70 C CA 0.809 59.851 59.018 0.039 0.000 1.749 70 C CB -1.469 26.277 27.740 0.010 0.000 1.963 70 C HN 0.617 nan 8.230 nan 0.000 0.501 71 A N 0.313 123.039 122.820 -0.157 0.000 1.897 71 A HA -0.118 4.199 4.320 -0.006 0.000 0.215 71 A C 2.355 179.745 177.584 -0.323 0.000 1.181 71 A CA 1.065 52.976 52.037 -0.209 0.000 0.620 71 A CB -0.567 18.287 19.000 -0.244 0.000 0.821 71 A HN 0.482 nan 8.150 nan 0.000 0.443 72 R N 0.326 120.474 120.500 -0.587 0.000 2.096 72 R HA -0.171 4.165 4.340 -0.006 0.000 0.240 72 R C 1.888 178.129 176.300 -0.100 0.000 1.139 72 R CA 2.150 57.975 56.100 -0.459 0.000 0.952 72 R CB -0.496 29.564 30.300 -0.400 0.000 0.854 72 R HN 0.747 nan 8.270 nan 0.000 0.436 73 E N 0.092 120.259 120.200 -0.055 0.000 2.107 73 E HA -0.129 4.217 4.350 -0.006 0.000 0.191 73 E C 2.240 178.858 176.600 0.030 0.000 0.982 73 E CA 0.786 57.196 56.400 0.016 0.000 0.809 73 E CB -0.089 29.639 29.700 0.045 0.000 0.756 73 E HN 0.283 nan 8.360 nan 0.000 0.459 74 L N 0.892 122.127 121.223 0.020 0.000 1.994 74 L HA -0.209 4.127 4.340 -0.006 0.000 0.208 74 L C 2.632 179.537 176.870 0.058 0.000 1.071 74 L CA 1.305 56.168 54.840 0.039 0.000 0.745 74 L CB -0.490 41.587 42.059 0.030 0.000 0.892 74 L HN 0.130 nan 8.230 nan 0.000 0.431 75 A N -0.237 122.630 122.820 0.079 0.000 1.858 75 A HA -0.265 4.051 4.320 -0.006 0.000 0.216 75 A C 2.099 179.742 177.584 0.099 0.000 1.190 75 A CA 1.735 53.845 52.037 0.121 0.000 0.617 75 A CB -0.617 18.530 19.000 0.246 0.000 0.827 75 A HN 0.468 nan 8.150 nan 0.000 0.443 76 E N -0.337 119.921 120.200 0.097 0.000 2.461 76 E HA 0.241 4.587 4.350 -0.006 0.000 0.196 76 E C 0.769 177.404 176.600 0.059 0.000 1.129 76 E CA 0.402 56.849 56.400 0.078 0.000 0.902 76 E CB -0.214 29.532 29.700 0.077 0.000 0.963 76 E HN 0.499 nan 8.360 nan 0.000 0.503 77 A N -0.512 122.342 122.820 0.057 0.000 2.551 77 A HA 0.445 4.761 4.320 -0.006 0.000 0.252 77 A C 1.318 178.931 177.584 0.048 0.000 1.199 77 A CA 0.296 52.362 52.037 0.050 0.000 0.972 77 A CB 0.551 19.581 19.000 0.051 0.000 1.153 77 A HN 0.384 nan 8.150 nan 0.000 0.559 78 G N -0.695 108.135 108.800 0.050 0.000 2.144 78 G HA2 -0.143 3.813 3.960 -0.006 0.000 0.218 78 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.218 78 G C 0.222 175.148 174.900 0.044 0.000 0.988 78 G CA -0.039 45.087 45.100 0.044 0.000 0.659 78 G HN 0.826 nan 8.290 nan 0.000 0.522 79 V N 0.253 120.197 119.914 0.049 0.000 2.901 79 V HA 0.391 4.507 4.120 -0.006 0.000 0.307 79 V C 1.589 177.709 176.094 0.043 0.000 1.084 79 V CA 1.530 63.858 62.300 0.047 0.000 1.184 79 V CB 1.456 33.309 31.823 0.050 0.000 0.941 79 V HN 1.083 nan 8.190 nan 0.000 0.493 80 A N 2.766 125.609 122.820 0.037 0.000 2.211 80 A HA 0.679 4.995 4.320 -0.006 0.000 0.208 80 A C 0.820 178.421 177.584 0.028 0.000 1.250 80 A CA 0.673 52.729 52.037 0.031 0.000 0.935 80 A CB 0.463 19.479 19.000 0.026 0.000 0.982 80 A HN 1.184 nan 8.150 nan 0.000 0.490 81 G N -1.216 107.603 108.800 0.031 0.000 2.703 81 G HA2 0.515 4.472 3.960 -0.006 0.000 0.294 81 G HA3 0.515 4.472 3.960 -0.006 0.000 0.294 81 G C -1.893 173.025 174.900 0.030 0.000 1.451 81 G CA -0.285 44.831 45.100 0.025 0.000 0.869 81 G HN 0.458 nan 8.290 nan 0.000 0.516 82 V N 0.857 120.786 119.914 0.025 0.000 2.569 82 V HA 0.574 4.691 4.120 -0.006 0.000 0.301 82 V C -0.383 175.701 176.094 -0.016 0.000 1.044 82 V CA -0.681 61.638 62.300 0.031 0.000 0.874 82 V CB 1.731 33.593 31.823 0.066 0.000 1.002 82 V HN 0.714 nan 8.190 nan 0.000 0.424 83 V N 5.916 125.763 119.914 -0.111 0.000 2.513 83 V HA 0.700 4.816 4.120 -0.006 0.000 0.299 83 V C -0.826 174.930 176.094 -0.563 0.000 1.035 83 V CA -0.658 61.430 62.300 -0.355 0.000 0.889 83 V CB 1.534 33.157 31.823 -0.333 0.000 0.988 83 V HN 0.916 nan 8.190 nan 0.000 0.440 84 Y N 2.277 122.247 120.300 -0.550 0.000 2.571 84 Y HA 0.778 5.325 4.550 -0.006 0.000 0.341 84 Y C -1.137 174.544 175.900 -0.365 0.000 1.076 84 Y CA -1.606 56.194 58.100 -0.499 0.000 1.029 84 Y CB 1.134 39.437 38.460 -0.262 0.000 1.308 84 Y HN 0.433 nan 8.280 nan 0.000 0.461 85 L N 2.481 123.666 121.223 -0.064 0.000 2.417 85 L HA 0.468 4.804 4.340 -0.006 0.000 0.268 85 L C 1.044 178.017 176.870 0.172 0.000 1.158 85 L CA -0.472 54.388 54.840 0.032 0.000 0.819 85 L CB 1.032 43.161 42.059 0.117 0.000 1.112 85 L HN 1.105 nan 8.230 nan 0.000 0.458 86 G N 3.207 112.078 108.800 0.118 0.000 3.213 86 G HA2 0.335 4.292 3.960 -0.006 0.000 0.263 86 G HA3 0.335 4.292 3.960 -0.006 0.000 0.263 86 G C 0.022 174.989 174.900 0.111 0.000 0.829 86 G CA -0.328 44.862 45.100 0.150 0.000 1.983 86 G HN 0.731 nan 8.290 nan 0.000 0.616 87 R N 0.356 120.914 120.500 0.097 0.000 2.680 87 R HA 0.819 5.155 4.340 -0.006 0.000 0.269 87 R C 0.043 176.350 176.300 0.011 0.000 1.026 87 R CA -0.392 55.736 56.100 0.047 0.000 0.889 87 R CB 1.241 31.565 30.300 0.040 0.000 1.241 87 R HN 1.000 nan 8.270 nan 0.000 0.463 88 G N 1.055 109.841 108.800 -0.022 0.000 2.525 88 G HA2 -0.119 3.837 3.960 -0.006 0.000 0.685 88 G HA3 -0.119 3.837 3.960 -0.006 0.000 0.685 88 G C -0.354 174.492 174.900 -0.090 0.000 1.290 88 G CA -0.664 44.397 45.100 -0.064 0.000 0.915 88 G HN 0.495 nan 8.290 nan 0.000 0.548 89 R N 0.160 120.576 120.500 -0.140 0.000 2.362 89 R HA 0.208 4.545 4.340 -0.006 0.000 0.227 89 R C 1.557 177.853 176.300 -0.007 0.000 0.905 89 R CA 0.553 56.537 56.100 -0.195 0.000 1.067 89 R CB 0.424 30.465 30.300 -0.432 0.000 1.078 89 R HN 0.968 nan 8.270 nan 0.000 0.516 90 G N 0.810 109.582 108.800 -0.046 0.000 2.380 90 G HA2 0.121 4.078 3.960 -0.006 0.000 0.242 90 G HA3 0.121 4.078 3.960 -0.006 0.000 0.242 90 G C 0.725 175.634 174.900 0.015 0.000 1.298 90 G CA -0.351 44.721 45.100 -0.048 0.000 0.878 90 G HN 0.163 nan 8.290 nan 0.000 0.542 91 L N 2.453 123.699 121.223 0.037 0.000 2.638 91 L HA 0.152 4.488 4.340 -0.006 0.000 0.232 91 L C 2.797 179.746 176.870 0.133 0.000 1.099 91 L CA 0.462 55.375 54.840 0.123 0.000 0.883 91 L CB 0.133 42.224 42.059 0.053 0.000 1.136 91 L HN 0.738 nan 8.230 nan 0.000 0.492 92 G N 1.892 110.691 108.800 -0.002 0.000 2.562 92 G HA2 -0.237 3.719 3.960 -0.006 0.000 0.223 92 G HA3 -0.237 3.719 3.960 -0.006 0.000 0.223 92 G C -0.874 174.035 174.900 0.015 0.000 1.102 92 G CA 0.809 45.898 45.100 -0.017 0.000 0.742 92 G HN 0.302 nan 8.290 nan 0.000 0.587 93 P HA -0.115 nan 4.420 nan 0.000 0.215 93 P C 1.155 178.385 177.300 -0.118 0.000 1.157 93 P CA 0.947 63.938 63.100 -0.182 0.000 0.868 93 P CB -0.154 31.304 31.700 -0.403 0.000 0.788 94 Y N -2.609 117.722 120.300 0.051 0.000 2.274 94 Y HA -0.196 4.350 4.550 -0.006 0.000 0.290 94 Y C 2.584 178.538 175.900 0.090 0.000 1.145 94 Y CA 1.264 59.402 58.100 0.063 0.000 1.203 94 Y CB -1.303 37.186 38.460 0.048 0.000 0.984 94 Y HN 0.008 nan 8.280 nan 0.000 0.533 95 Y N 0.085 120.459 120.300 0.124 0.000 2.163 95 Y HA -0.226 4.321 4.550 -0.005 0.000 0.288 95 Y C 2.040 177.963 175.900 0.037 0.000 1.136 95 Y CA 1.353 59.496 58.100 0.071 0.000 1.147 95 Y CB -0.405 38.084 38.460 0.049 0.000 0.987 95 Y HN 0.002 nan 8.280 nan 0.000 0.509 96 L N 0.157 121.588 121.223 0.346 0.000 1.989 96 L HA -0.283 4.053 4.340 -0.006 0.000 0.211 96 L C 2.873 179.787 176.870 0.073 0.000 1.071 96 L CA 1.346 56.316 54.840 0.217 0.000 0.749 96 L CB -1.069 41.066 42.059 0.125 0.000 0.890 96 L HN 0.370 nan 8.230 nan 0.000 0.431 97 A N -0.079 122.761 122.820 0.034 0.000 1.948 97 A HA -0.208 4.109 4.320 -0.006 0.000 0.220 97 A C 2.184 179.763 177.584 -0.009 0.000 1.177 97 A CA 1.539 53.578 52.037 0.004 0.000 0.636 97 A CB -0.503 18.488 19.000 -0.015 0.000 0.815 97 A HN 0.390 nan 8.150 nan 0.000 0.449 98 R N -0.320 120.160 120.500 -0.035 0.000 2.335 98 R HA 0.177 4.514 4.340 -0.006 0.000 0.223 98 R C 0.288 176.512 176.300 -0.127 0.000 0.940 98 R CA 0.547 56.601 56.100 -0.077 0.000 1.086 98 R CB 0.053 30.294 30.300 -0.098 0.000 1.073 98 R HN 0.386 nan 8.270 nan 0.000 0.504 99 S N -0.598 115.045 115.700 -0.095 0.000 2.730 99 S HA 0.193 4.660 4.470 -0.006 0.000 0.244 99 S C 0.875 175.469 174.600 -0.010 0.000 1.022 99 S CA 0.291 58.447 58.200 -0.073 0.000 1.014 99 S CB 1.594 64.762 63.200 -0.053 0.000 0.963 99 S HN 0.582 nan 8.310 nan 0.000 0.540 100 G N 1.297 110.092 108.800 -0.008 0.000 2.143 100 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.249 100 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.249 100 G C -0.018 174.892 174.900 0.017 0.000 0.981 100 G CA 0.122 45.225 45.100 0.004 0.000 0.665 100 G HN 0.457 nan 8.290 nan 0.000 0.528 101 V N 0.899 120.829 119.914 0.026 0.000 2.394 101 V HA 0.406 4.522 4.120 -0.006 0.000 0.282 101 V C 0.644 176.752 176.094 0.023 0.000 1.031 101 V CA -0.819 61.501 62.300 0.033 0.000 0.881 101 V CB 1.648 33.505 31.823 0.055 0.000 0.982 101 V HN 0.393 nan 8.190 nan 0.000 0.451 102 E N 2.734 122.943 120.200 0.015 0.000 2.373 102 E HA 0.463 4.810 4.350 -0.006 0.000 0.267 102 E C -0.527 176.077 176.600 0.005 0.000 1.032 102 E CA -0.081 56.321 56.400 0.004 0.000 0.889 102 E CB 1.819 31.517 29.700 -0.002 0.000 0.984 102 E HN 0.614 nan 8.360 nan 0.000 0.425 103 V N 0.370 120.281 119.914 -0.006 0.000 2.891 103 V HA 0.632 4.748 4.120 -0.006 0.000 0.304 103 V C -1.364 174.695 176.094 -0.058 0.000 1.171 103 V CA -0.673 61.632 62.300 0.007 0.000 0.943 103 V CB 2.014 33.880 31.823 0.071 0.000 1.037 103 V HN 0.370 nan 8.190 nan 0.000 0.427 104 V N 3.962 123.771 119.914 -0.174 0.000 2.808 104 V HA 0.583 4.699 4.120 -0.006 0.000 0.308 104 V C -0.458 175.173 176.094 -0.772 0.000 1.099 104 V CA -0.424 61.681 62.300 -0.325 0.000 0.920 104 V CB 1.825 33.501 31.823 -0.245 0.000 1.014 104 V HN 1.130 nan 8.190 nan 0.000 0.425 105 E N 3.236 122.974 120.200 -0.770 0.000 2.156 105 E HA 0.662 5.008 4.350 -0.006 0.000 0.279 105 E C -0.876 175.434 176.600 -0.485 0.000 0.965 105 E CA -0.513 55.299 56.400 -0.980 0.000 0.789 105 E CB 1.921 31.279 29.700 -0.570 0.000 1.098 105 E HN 0.689 nan 8.360 nan 0.000 0.397 106 V N 1.427 121.067 119.914 -0.457 0.000 2.919 106 V HA 0.454 4.570 4.120 -0.006 0.000 0.316 106 V C -0.368 175.616 176.094 -0.183 0.000 1.077 106 V CA -0.719 61.378 62.300 -0.338 0.000 0.977 106 V CB 1.127 32.690 31.823 -0.434 0.000 1.039 106 V HN 1.050 nan 8.190 nan 0.000 0.441 107 H N 0.654 119.701 119.070 -0.037 0.000 2.702 107 H HA -0.091 4.461 4.556 -0.006 0.000 0.328 107 H C -2.416 172.911 175.328 -0.001 0.000 1.111 107 H CA 0.202 56.247 56.048 -0.004 0.000 1.109 107 H CB -1.087 28.689 29.762 0.023 0.000 1.606 107 H HN 0.762 nan 8.280 nan 0.000 0.399 108 P HA -0.050 nan 4.420 nan 0.000 0.270 108 P C 0.428 177.772 177.300 0.073 0.000 1.242 108 P CA 0.368 63.512 63.100 0.073 0.000 0.768 108 P CB 1.390 33.121 31.700 0.051 0.000 0.820 109 D N 3.406 123.848 120.400 0.070 0.000 2.584 109 D HA 0.043 4.679 4.640 -0.006 0.000 0.254 109 D C -0.050 176.272 176.300 0.038 0.000 1.085 109 D CA 1.094 55.125 54.000 0.050 0.000 0.971 109 D CB 0.651 41.481 40.800 0.050 0.000 1.103 109 D HN 0.418 nan 8.370 nan 0.000 0.453 110 E N 0.287 120.510 120.200 0.038 0.000 2.367 110 E HA 0.380 4.726 4.350 -0.006 0.000 0.273 110 E C -2.336 174.286 176.600 0.037 0.000 0.903 110 E CA -1.868 54.549 56.400 0.029 0.000 0.764 110 E CB 2.525 32.233 29.700 0.013 0.000 1.252 110 E HN 0.111 nan 8.360 nan 0.000 0.446 111 P HA -0.001 nan 4.420 nan 0.000 0.271 111 P C 1.000 178.324 177.300 0.039 0.000 1.244 111 P CA -0.415 62.716 63.100 0.051 0.000 0.793 111 P CB 0.821 32.549 31.700 0.047 0.000 0.984 112 L N 0.267 121.533 121.223 0.071 0.000 1.997 112 L HA -0.173 4.163 4.340 -0.006 0.000 0.216 112 L C 1.674 178.514 176.870 -0.050 0.000 1.074 112 L CA 2.734 57.605 54.840 0.052 0.000 0.763 112 L CB -2.319 39.876 42.059 0.226 0.000 0.890 112 L HN 0.879 nan 8.230 nan 0.000 0.434 113 G N -1.168 107.645 108.800 0.021 0.000 2.324 113 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.292 113 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.292 113 G C -0.203 174.660 174.900 -0.063 0.000 1.079 113 G CA -0.013 45.079 45.100 -0.014 0.000 1.026 113 G HN 0.309 nan 8.290 nan 0.000 0.506 114 Y N 0.625 120.918 120.300 -0.012 0.000 2.346 114 Y HA 0.319 4.866 4.550 -0.006 0.000 0.330 114 Y C 1.151 177.040 175.900 -0.018 0.000 1.178 114 Y CA -0.071 58.020 58.100 -0.016 0.000 1.331 114 Y CB 0.718 39.165 38.460 -0.021 0.000 1.253 114 Y HN 0.266 nan 8.280 nan 0.000 0.529 115 D N 4.453 124.930 120.400 0.129 0.000 2.312 115 D HA 0.219 4.855 4.640 -0.006 0.000 0.248 115 D C -2.413 173.934 176.300 0.079 0.000 1.086 115 D CA -1.481 52.562 54.000 0.071 0.000 0.948 115 D CB 0.782 41.600 40.800 0.031 0.000 1.162 115 D HN 0.233 nan 8.370 nan 0.000 0.446 116 P HA 0.009 nan 4.420 nan 0.000 0.268 116 P C -0.111 177.198 177.300 0.015 0.000 1.205 116 P CA -0.472 62.636 63.100 0.013 0.000 0.771 116 P CB 0.475 32.167 31.700 -0.013 0.000 0.858 117 V N -0.282 119.639 119.914 0.012 0.000 3.096 117 V HA 0.084 4.201 4.120 -0.006 0.000 0.306 117 V C 0.996 177.086 176.094 -0.006 0.000 1.088 117 V CA 0.156 62.466 62.300 0.016 0.000 1.129 117 V CB 0.178 32.014 31.823 0.021 0.000 1.014 117 V HN 0.342 nan 8.190 nan 0.000 0.486 118 D N 0.715 121.113 120.400 -0.003 0.000 2.144 118 D HA -0.023 4.613 4.640 -0.006 0.000 0.200 118 D C 1.118 177.398 176.300 -0.034 0.000 0.978 118 D CA 1.580 55.565 54.000 -0.025 0.000 0.833 118 D CB 0.061 40.851 40.800 -0.017 0.000 0.961 118 D HN 0.652 nan 8.370 nan 0.000 0.470 119 R N 0.733 121.229 120.500 -0.006 0.000 2.507 119 R HA 0.190 4.526 4.340 -0.006 0.000 0.298 119 R C -1.321 174.995 176.300 0.027 0.000 1.087 119 R CA -0.690 55.414 56.100 0.007 0.000 0.917 119 R CB 0.563 30.881 30.300 0.030 0.000 1.173 119 R HN -0.062 nan 8.270 nan 0.000 0.472 120 L N 5.925 127.155 121.223 0.011 0.000 2.448 120 L HA 0.118 4.454 4.340 -0.006 0.000 0.278 120 L C 0.646 177.605 176.870 0.148 0.000 1.201 120 L CA 0.576 55.442 54.840 0.043 0.000 1.036 120 L CB 0.371 42.398 42.059 -0.054 0.000 1.325 120 L HN 0.614 nan 8.230 nan 0.000 0.441 121 D N 2.514 122.994 120.400 0.134 0.000 2.123 121 D HA -0.017 4.619 4.640 -0.006 0.000 0.200 121 D C 0.130 176.529 176.300 0.165 0.000 0.976 121 D CA 1.112 55.201 54.000 0.148 0.000 0.831 121 D CB 0.351 41.205 40.800 0.089 0.000 0.974 121 D HN 0.292 nan 8.370 nan 0.000 0.469 122 V N 1.288 121.283 119.914 0.135 0.000 2.623 122 V HA 0.316 4.432 4.120 -0.006 0.000 0.304 122 V C -0.865 175.297 176.094 0.114 0.000 1.054 122 V CA -0.960 61.390 62.300 0.082 0.000 0.882 122 V CB 2.650 34.472 31.823 -0.002 0.000 1.002 122 V HN -0.070 nan 8.190 nan 0.000 0.424 123 L N 5.629 126.936 121.223 0.140 0.000 2.325 123 L HA 0.700 5.036 4.340 -0.006 0.000 0.281 123 L C -0.917 175.984 176.870 0.052 0.000 1.004 123 L CA -0.236 54.684 54.840 0.135 0.000 0.823 123 L CB 1.480 43.715 42.059 0.292 0.000 1.236 123 L HN 0.726 nan 8.230 nan 0.000 0.415 124 L N 5.736 126.960 121.223 0.003 0.000 2.298 124 L HA 0.729 5.065 4.340 -0.006 0.000 0.284 124 L C -0.557 176.306 176.870 -0.013 0.000 1.013 124 L CA -0.012 54.815 54.840 -0.021 0.000 0.824 124 L CB 1.321 43.310 42.059 -0.116 0.000 1.221 124 L HN 0.859 nan 8.230 nan 0.000 0.418 125 T N 0.999 115.587 114.554 0.058 0.000 2.940 125 T HA 0.814 5.160 4.350 -0.006 0.000 0.288 125 T C -0.593 174.250 174.700 0.237 0.000 1.045 125 T CA -0.649 61.461 62.100 0.018 0.000 1.018 125 T CB 1.951 70.817 68.868 -0.004 0.000 1.151 125 T HN 0.541 nan 8.240 nan 0.000 0.529 126 F N -2.138 117.901 119.950 0.149 0.000 2.741 126 F HA 0.810 5.334 4.527 -0.006 0.000 0.311 126 F C -0.281 175.586 175.800 0.112 0.000 1.149 126 F CA -1.330 56.789 58.000 0.198 0.000 0.930 126 F CB 0.775 40.000 39.000 0.376 0.000 1.312 126 F HN 0.942 nan 8.300 nan 0.000 0.450 127 G N -0.244 108.776 108.800 0.367 0.000 2.531 127 G HA2 0.513 4.469 3.960 -0.006 0.000 0.313 127 G HA3 0.513 4.469 3.960 -0.006 0.000 0.313 127 G C -0.163 174.894 174.900 0.262 0.000 1.238 127 G CA -0.619 44.596 45.100 0.192 0.000 0.994 127 G HN 1.150 nan 8.290 nan 0.000 0.493 128 G N -0.642 108.237 108.800 0.132 0.000 2.353 128 G HA2 0.406 4.362 3.960 -0.006 0.000 0.239 128 G HA3 0.406 4.362 3.960 -0.006 0.000 0.239 128 G C -0.041 174.926 174.900 0.113 0.000 1.295 128 G CA 0.410 45.578 45.100 0.113 0.000 0.884 128 G HN 1.267 nan 8.290 nan 0.000 0.537 129 N N 0.625 119.378 118.700 0.089 0.000 3.452 129 N HA 0.358 5.094 4.740 -0.006 0.000 0.231 129 N C -2.382 173.060 175.510 -0.114 0.000 1.264 129 N CA -1.129 51.911 53.050 -0.017 0.000 0.928 129 N CB 1.499 40.020 38.487 0.058 0.000 1.547 129 N HN 0.181 nan 8.380 nan 0.000 0.509 130 P HA 0.208 nan 4.420 nan 0.000 0.262 130 P C -0.408 176.668 177.300 -0.373 0.000 1.304 130 P CA 0.419 63.295 63.100 -0.373 0.000 0.859 130 P CB -0.055 31.366 31.700 -0.464 0.000 1.310 131 Y N -0.609 119.694 120.300 0.005 0.000 2.524 131 Y HA 0.289 4.837 4.550 -0.004 0.000 0.270 131 Y C 1.456 177.339 175.900 -0.028 0.000 1.094 131 Y CA -0.127 57.964 58.100 -0.016 0.000 1.276 131 Y CB 0.167 38.604 38.460 -0.039 0.000 1.130 131 Y HN -0.167 nan 8.280 nan 0.000 0.536 132 L N -0.150 121.104 121.223 0.052 0.000 2.330 132 L HA 0.569 4.905 4.340 -0.006 0.000 0.271 132 L C -0.213 176.676 176.870 0.031 0.000 1.013 132 L CA -0.537 54.274 54.840 -0.048 0.000 0.816 132 L CB 2.204 44.037 42.059 -0.376 0.000 1.287 132 L HN -0.108 nan 8.230 nan 0.000 0.435 133 T N -0.329 114.248 114.554 0.039 0.000 2.909 133 T HA 0.237 4.583 4.350 -0.006 0.000 0.299 133 T C 0.409 175.146 174.700 0.061 0.000 1.073 133 T CA -0.437 61.724 62.100 0.102 0.000 0.999 133 T CB 1.624 70.544 68.868 0.087 0.000 1.098 133 T HN 0.633 nan 8.240 nan 0.000 0.477 134 E N 1.306 121.583 120.200 0.128 0.000 2.110 134 E HA -0.120 4.226 4.350 -0.006 0.000 0.193 134 E C 2.029 178.550 176.600 -0.131 0.000 0.988 134 E CA 1.376 57.830 56.400 0.090 0.000 0.804 134 E CB 0.144 29.864 29.700 0.033 0.000 0.745 134 E HN 0.720 nan 8.360 nan 0.000 0.458 135 E N 0.730 120.748 120.200 -0.303 0.000 2.274 135 E HA -0.198 4.148 4.350 -0.006 0.000 0.194 135 E C 1.282 177.514 176.600 -0.614 0.000 0.996 135 E CA 1.377 57.462 56.400 -0.526 0.000 0.840 135 E CB -0.169 29.116 29.700 -0.691 0.000 0.772 135 E HN 0.314 nan 8.360 nan 0.000 0.491 136 D N 1.234 121.313 120.400 -0.535 0.000 2.137 136 D HA -0.102 4.534 4.640 -0.006 0.000 0.202 136 D C 2.063 178.298 176.300 -0.107 0.000 0.970 136 D CA 1.164 55.026 54.000 -0.230 0.000 0.837 136 D CB 0.166 40.947 40.800 -0.031 0.000 0.981 136 D HN 0.011 nan 8.370 nan 0.000 0.475 137 V N 0.885 120.730 119.914 -0.115 0.000 2.332 137 V HA -0.248 3.868 4.120 -0.006 0.000 0.248 137 V C 2.567 178.585 176.094 -0.126 0.000 1.055 137 V CA 1.926 64.148 62.300 -0.129 0.000 1.038 137 V CB -0.963 30.751 31.823 -0.183 0.000 0.651 137 V HN 0.374 nan 8.190 nan 0.000 0.450 138 A N -0.378 122.362 122.820 -0.134 0.000 1.969 138 A HA 0.004 4.321 4.320 -0.006 0.000 0.218 138 A C 2.403 179.973 177.584 -0.024 0.000 1.169 138 A CA 1.780 53.753 52.037 -0.106 0.000 0.635 138 A CB -0.631 18.266 19.000 -0.172 0.000 0.810 138 A HN 0.557 nan 8.150 nan 0.000 0.445 139 A N -0.006 122.799 122.820 -0.025 0.000 1.877 139 A HA -0.150 4.167 4.320 -0.006 0.000 0.216 139 A C 2.232 179.893 177.584 0.127 0.000 1.186 139 A CA 1.615 53.702 52.037 0.083 0.000 0.620 139 A CB -0.457 18.616 19.000 0.122 0.000 0.822 139 A HN 0.512 nan 8.150 nan 0.000 0.443 140 R N -0.742 119.792 120.500 0.057 0.000 2.083 140 R HA -0.099 4.238 4.340 -0.006 0.000 0.237 140 R C 2.043 178.364 176.300 0.035 0.000 1.137 140 R CA 1.543 57.667 56.100 0.041 0.000 0.951 140 R CB -0.633 29.676 30.300 0.015 0.000 0.851 140 R HN 0.363 nan 8.270 nan 0.000 0.434 141 V N 0.030 119.948 119.914 0.006 0.000 2.332 141 V HA -0.301 3.816 4.120 -0.006 0.000 0.248 141 V C 1.889 178.001 176.094 0.030 0.000 1.055 141 V CA 1.878 64.171 62.300 -0.012 0.000 1.038 141 V CB -0.578 31.214 31.823 -0.052 0.000 0.651 141 V HN 0.354 nan 8.190 nan 0.000 0.450 142 Y N -0.352 119.935 120.300 -0.022 0.000 2.274 142 Y HA -0.259 4.287 4.550 -0.006 0.000 0.290 142 Y C 2.474 178.390 175.900 0.026 0.000 1.145 142 Y CA 1.799 59.901 58.100 0.004 0.000 1.203 142 Y CB -0.351 38.117 38.460 0.013 0.000 0.984 142 Y HN 0.256 nan 8.280 nan 0.000 0.533 143 C N -0.548 118.809 119.300 0.096 0.000 2.486 143 C HA -0.079 4.377 4.460 -0.006 0.000 0.279 143 C C 2.764 177.737 174.990 -0.028 0.000 1.302 143 C CA 0.570 59.616 59.018 0.048 0.000 1.720 143 C CB -1.285 26.523 27.740 0.114 0.000 2.030 143 C HN 0.641 nan 8.230 nan 0.000 0.490 144 L N 0.504 121.716 121.223 -0.019 0.000 1.963 144 L HA -0.238 4.098 4.340 -0.006 0.000 0.220 144 L C 2.515 179.362 176.870 -0.038 0.000 1.076 144 L CA 1.929 56.754 54.840 -0.026 0.000 0.772 144 L CB -0.550 41.489 42.059 -0.032 0.000 0.892 144 L HN 0.395 nan 8.230 nan 0.000 0.435 145 L N -0.837 120.334 121.223 -0.087 0.000 1.976 145 L HA -0.234 4.102 4.340 -0.006 0.000 0.209 145 L C 2.712 179.572 176.870 -0.018 0.000 1.071 145 L CA 2.095 56.899 54.840 -0.060 0.000 0.746 145 L CB -1.288 40.693 42.059 -0.130 0.000 0.890 145 L HN 0.483 nan 8.230 nan 0.000 0.432 146 T N -2.801 111.616 114.554 -0.229 0.000 2.881 146 T HA -0.109 4.237 4.350 -0.006 0.000 0.270 146 T C 1.889 176.538 174.700 -0.084 0.000 1.068 146 T CA 0.989 62.955 62.100 -0.225 0.000 1.131 146 T CB -0.886 67.705 68.868 -0.462 0.000 0.871 146 T HN 0.429 nan 8.240 nan 0.000 0.479 147 G N 1.226 109.994 108.800 -0.053 0.000 2.432 147 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.219 147 G HA3 -0.151 3.805 3.960 -0.006 0.000 0.219 147 G C 1.669 176.581 174.900 0.019 0.000 1.135 147 G CA 0.152 45.248 45.100 -0.008 0.000 0.767 147 G HN 0.436 nan 8.290 nan 0.000 0.550 148 R N -0.505 120.037 120.500 0.070 0.000 2.466 148 R HA 0.359 4.695 4.340 -0.006 0.000 0.279 148 R C 1.482 177.784 176.300 0.002 0.000 0.976 148 R CA 0.487 56.642 56.100 0.092 0.000 1.081 148 R CB 0.183 30.620 30.300 0.230 0.000 1.215 148 R HN 0.327 nan 8.270 nan 0.000 0.546 149 G N -0.617 108.168 108.800 -0.024 0.000 2.157 149 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.248 149 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.248 149 G C 0.003 174.792 174.900 -0.186 0.000 0.979 149 G CA -0.295 44.735 45.100 -0.118 0.000 0.650 149 G HN 0.235 nan 8.290 nan 0.000 0.529 150 F N 1.095 121.009 119.950 -0.059 0.000 2.418 150 F HA 0.571 5.094 4.527 -0.006 0.000 0.341 150 F C 0.713 176.469 175.800 -0.074 0.000 1.120 150 F CA -0.167 57.801 58.000 -0.054 0.000 1.232 150 F CB 0.971 39.936 39.000 -0.057 0.000 1.175 150 F HN -0.021 nan 8.300 nan 0.000 0.569 151 D N 0.956 121.446 120.400 0.150 0.000 2.350 151 D HA 0.745 5.381 4.640 -0.006 0.000 0.245 151 D C -1.116 175.264 176.300 0.134 0.000 1.036 151 D CA -0.212 53.849 54.000 0.102 0.000 0.848 151 D CB 1.912 42.772 40.800 0.099 0.000 1.307 151 D HN 0.656 nan 8.370 nan 0.000 0.469 152 A N 2.300 125.207 122.820 0.144 0.000 2.583 152 A HA 0.564 4.880 4.320 -0.006 0.000 0.289 152 A C -1.571 176.138 177.584 0.207 0.000 1.151 152 A CA -0.676 51.452 52.037 0.151 0.000 0.695 152 A CB 1.804 20.868 19.000 0.106 0.000 1.290 152 A HN 0.466 nan 8.150 nan 0.000 0.419 153 D N 0.948 121.437 120.400 0.149 0.000 2.593 153 D HA 0.591 5.227 4.640 -0.006 0.000 0.251 153 D C -1.180 175.172 176.300 0.087 0.000 1.140 153 D CA 0.056 54.135 54.000 0.133 0.000 0.855 153 D CB 1.111 41.974 40.800 0.105 0.000 1.267 153 D HN 0.450 nan 8.370 nan 0.000 0.532 154 I N 1.370 121.974 120.570 0.057 0.000 2.569 154 I HA 0.589 4.755 4.170 -0.006 0.000 0.296 154 I C -0.251 175.755 176.117 -0.185 0.000 1.028 154 I CA -1.042 60.238 61.300 -0.033 0.000 1.082 154 I CB 2.140 40.133 38.000 -0.011 0.000 1.264 154 I HN 0.336 nan 8.210 nan 0.000 0.429 155 A N 7.309 129.993 122.820 -0.228 0.000 2.702 155 A HA 0.611 4.927 4.320 -0.006 0.000 0.305 155 A C -2.728 174.646 177.584 -0.350 0.000 1.213 155 A CA -1.356 50.453 52.037 -0.379 0.000 0.745 155 A CB 0.530 19.479 19.000 -0.086 0.000 1.161 155 A HN 0.378 nan 8.150 nan 0.000 0.445 156 P HA 0.317 nan 4.420 nan 0.000 0.276 156 P C 0.485 177.680 177.300 -0.175 0.000 1.230 156 P CA 1.100 64.026 63.100 -0.290 0.000 0.776 156 P CB 1.253 32.768 31.700 -0.308 0.000 0.888 157 A N 3.366 126.122 122.820 -0.106 0.000 2.560 157 A HA -0.133 4.184 4.320 -0.006 0.000 0.299 157 A C -1.731 175.857 177.584 0.007 0.000 1.484 157 A CA -0.163 51.844 52.037 -0.049 0.000 0.749 157 A CB -2.377 16.609 19.000 -0.023 0.000 1.072 157 A HN 0.516 nan 8.150 nan 0.000 0.426 158 P HA 0.208 nan 4.420 nan 0.000 0.266 158 P C 0.490 177.807 177.300 0.028 0.000 1.195 158 P CA 0.829 63.959 63.100 0.050 0.000 0.768 158 P CB 0.188 31.901 31.700 0.021 0.000 0.838 159 E N 0.674 120.897 120.200 0.038 0.000 2.735 159 E HA -0.335 4.011 4.350 -0.006 0.000 0.261 159 E C 0.382 176.991 176.600 0.016 0.000 1.137 159 E CA 0.825 57.236 56.400 0.020 0.000 0.754 159 E CB -1.810 27.893 29.700 0.005 0.000 1.352 159 E HN 0.591 nan 8.360 nan 0.000 0.430 160 N N -1.016 117.701 118.700 0.027 0.000 2.741 160 N HA -0.200 4.536 4.740 -0.006 0.000 0.251 160 N C -0.586 174.923 175.510 -0.002 0.000 1.112 160 N CA 1.193 54.255 53.050 0.020 0.000 0.750 160 N CB -0.943 37.558 38.487 0.023 0.000 1.119 160 N HN 0.390 nan 8.380 nan 0.000 0.561 161 L N 0.617 121.830 121.223 -0.016 0.000 2.416 161 L HA 0.172 4.509 4.340 -0.006 0.000 0.272 161 L C 1.123 177.951 176.870 -0.070 0.000 1.161 161 L CA -0.003 54.814 54.840 -0.039 0.000 0.845 161 L CB 0.893 42.925 42.059 -0.044 0.000 1.119 161 L HN 0.298 nan 8.230 nan 0.000 0.464 162 S N 2.058 117.709 115.700 -0.083 0.000 2.584 162 S HA 0.458 4.925 4.470 -0.006 0.000 0.273 162 S C 0.985 175.424 174.600 -0.268 0.000 1.311 162 S CA -0.001 58.127 58.200 -0.121 0.000 1.034 162 S CB 1.287 64.447 63.200 -0.067 0.000 0.939 162 S HN 1.037 nan 8.310 nan 0.000 0.513 163 G N 2.417 110.916 108.800 -0.502 0.000 2.283 163 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.280 163 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.280 163 G C -0.069 174.349 174.900 -0.805 0.000 1.029 163 G CA 0.890 45.261 45.100 -1.215 0.000 0.840 163 G HN 1.021 nan 8.290 nan 0.000 0.505 164 R N -0.976 119.248 120.500 -0.460 0.000 2.538 164 R HA 0.635 4.971 4.340 -0.006 0.000 0.292 164 R C -1.253 174.949 176.300 -0.164 0.000 1.008 164 R CA -0.701 55.253 56.100 -0.243 0.000 0.896 164 R CB 2.001 32.206 30.300 -0.158 0.000 1.187 164 R HN 0.225 nan 8.270 nan 0.000 0.440 165 V N 4.067 123.909 119.914 -0.121 0.000 2.524 165 V HA 0.312 4.429 4.120 -0.006 0.000 0.297 165 V C -0.741 175.307 176.094 -0.077 0.000 1.035 165 V CA -0.778 61.456 62.300 -0.110 0.000 0.867 165 V CB 1.773 33.525 31.823 -0.118 0.000 1.004 165 V HN 0.818 nan 8.190 nan 0.000 0.426 166 E N 5.078 125.235 120.200 -0.072 0.000 2.216 166 E HA 0.654 5.000 4.350 -0.006 0.000 0.279 166 E C -1.125 175.462 176.600 -0.021 0.000 0.997 166 E CA -0.562 55.820 56.400 -0.030 0.000 0.817 166 E CB 2.567 32.252 29.700 -0.026 0.000 1.096 166 E HN 0.537 nan 8.360 nan 0.000 0.393 167 I N 2.918 123.493 120.570 0.009 0.000 2.447 167 I HA 0.288 4.455 4.170 -0.006 0.000 0.287 167 I C -0.473 175.668 176.117 0.040 0.000 1.023 167 I CA -0.452 60.858 61.300 0.017 0.000 1.083 167 I CB 1.565 39.564 38.000 -0.002 0.000 1.245 167 I HN 0.378 nan 8.210 nan 0.000 0.434 168 M N 7.243 126.873 119.600 0.049 0.000 2.055 168 M HA 0.405 4.881 4.480 -0.006 0.000 0.346 168 M C -1.088 175.254 176.300 0.071 0.000 1.074 168 M CA -0.705 54.631 55.300 0.060 0.000 1.009 168 M CB 0.936 33.570 32.600 0.057 0.000 1.423 168 M HN 0.315 nan 8.290 nan 0.000 0.410 169 V N 4.657 124.614 119.914 0.072 0.000 2.529 169 V HA 0.067 4.184 4.120 -0.006 0.000 0.292 169 V C 1.235 177.390 176.094 0.101 0.000 1.028 169 V CA 0.697 63.053 62.300 0.094 0.000 1.074 169 V CB 0.740 32.624 31.823 0.103 0.000 0.958 169 V HN 0.962 nan 8.190 nan 0.000 0.481 170 T N 1.910 116.529 114.554 0.110 0.000 3.003 170 T HA 0.286 4.632 4.350 -0.006 0.000 0.261 170 T C 0.470 175.221 174.700 0.086 0.000 1.003 170 T CA -0.251 61.904 62.100 0.092 0.000 0.917 170 T CB 0.254 69.176 68.868 0.091 0.000 1.084 170 T HN 0.536 nan 8.240 nan 0.000 0.522 171 R N 0.083 120.645 120.500 0.104 0.000 2.566 171 R HA 0.531 4.868 4.340 -0.006 0.000 0.271 171 R C -0.498 175.849 176.300 0.078 0.000 1.071 171 R CA 0.307 56.446 56.100 0.064 0.000 0.915 171 R CB 1.379 31.698 30.300 0.032 0.000 1.228 171 R HN 0.503 nan 8.270 nan 0.000 0.449 172 G N 2.384 111.186 108.800 0.003 0.000 2.712 172 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.683 172 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.683 172 G C -1.540 173.463 174.900 0.172 0.000 1.320 172 G CA -0.251 44.807 45.100 -0.070 0.000 0.847 172 G HN 0.644 nan 8.290 nan 0.000 0.553 173 D N 0.976 121.533 120.400 0.262 0.000 2.274 173 D HA 0.511 5.148 4.640 -0.006 0.000 0.239 173 D C -0.551 175.908 176.300 0.265 0.000 1.104 173 D CA -2.014 52.123 54.000 0.229 0.000 0.840 173 D CB 1.546 42.433 40.800 0.145 0.000 1.100 173 D HN 0.014 nan 8.370 nan 0.000 0.477 174 P HA -0.176 nan 4.420 nan 0.000 0.217 174 P C 0.787 178.096 177.300 0.015 0.000 1.158 174 P CA 1.200 64.340 63.100 0.065 0.000 0.887 174 P CB 0.357 32.092 31.700 0.059 0.000 0.792 175 D N -0.332 120.091 120.400 0.038 0.000 2.117 175 D HA -0.157 4.480 4.640 -0.006 0.000 0.197 175 D C 1.896 178.204 176.300 0.014 0.000 0.987 175 D CA 1.026 55.034 54.000 0.013 0.000 0.829 175 D CB -0.294 40.520 40.800 0.022 0.000 0.961 175 D HN 0.375 nan 8.370 nan 0.000 0.460 176 E N 0.972 121.223 120.200 0.085 0.000 2.085 176 E HA -0.158 4.188 4.350 -0.006 0.000 0.194 176 E C 2.179 178.743 176.600 -0.060 0.000 0.994 176 E CA 0.869 57.349 56.400 0.133 0.000 0.801 176 E CB -0.056 29.860 29.700 0.360 0.000 0.743 176 E HN 0.181 nan 8.360 nan 0.000 0.453 177 A N 1.220 123.856 122.820 -0.308 0.000 1.902 177 A HA -0.150 4.167 4.320 -0.006 0.000 0.217 177 A C 2.457 179.842 177.584 -0.331 0.000 1.181 177 A CA 1.552 53.161 52.037 -0.713 0.000 0.623 177 A CB -0.752 17.829 19.000 -0.699 0.000 0.818 177 A HN 0.248 nan 8.150 nan 0.000 0.443 178 V N -0.196 119.610 119.914 -0.179 0.000 2.453 178 V HA -0.194 3.922 4.120 -0.006 0.000 0.247 178 V C 1.948 177.991 176.094 -0.084 0.000 1.048 178 V CA 2.498 64.729 62.300 -0.115 0.000 1.049 178 V CB -0.650 31.122 31.823 -0.084 0.000 0.672 178 V HN 0.665 nan 8.190 nan 0.000 0.457 179 E N 0.095 120.255 120.200 -0.066 0.000 2.049 179 E HA -0.281 4.065 4.350 -0.006 0.000 0.198 179 E C 2.127 178.702 176.600 -0.042 0.000 1.007 179 E CA 1.949 58.328 56.400 -0.035 0.000 0.809 179 E CB -0.354 29.343 29.700 -0.006 0.000 0.749 179 E HN 0.593 nan 8.360 nan 0.000 0.450 180 L N 1.074 122.255 121.223 -0.071 0.000 2.012 180 L HA -0.196 4.140 4.340 -0.006 0.000 0.210 180 L C 2.211 179.044 176.870 -0.062 0.000 1.073 180 L CA 1.500 56.301 54.840 -0.064 0.000 0.748 180 L CB -0.262 41.730 42.059 -0.112 0.000 0.891 180 L HN 0.144 nan 8.230 nan 0.000 0.431 181 L N -0.780 120.387 121.223 -0.092 0.000 2.079 181 L HA -0.247 4.089 4.340 -0.006 0.000 0.210 181 L C 2.555 179.422 176.870 -0.004 0.000 1.081 181 L CA 1.514 56.322 54.840 -0.054 0.000 0.752 181 L CB -0.590 41.423 42.059 -0.075 0.000 0.896 181 L HN 0.333 nan 8.230 nan 0.000 0.433 182 K N -0.322 120.071 120.400 -0.011 0.000 2.167 182 K HA -0.118 4.198 4.320 -0.006 0.000 0.203 182 K C 1.911 178.516 176.600 0.009 0.000 1.052 182 K CA 0.878 57.170 56.287 0.007 0.000 0.956 182 K CB 0.042 32.539 32.500 -0.006 0.000 0.735 182 K HN 0.368 nan 8.250 nan 0.000 0.451 183 E N 0.943 121.143 120.200 0.001 0.000 2.015 183 E HA -0.191 4.156 4.350 -0.006 0.000 0.191 183 E C 1.810 178.415 176.600 0.008 0.000 0.991 183 E CA 1.112 57.514 56.400 0.002 0.000 0.802 183 E CB 0.101 29.802 29.700 0.001 0.000 0.759 183 E HN 0.139 nan 8.360 nan 0.000 0.447 184 E N -0.064 120.142 120.200 0.010 0.000 2.427 184 E HA 0.032 4.378 4.350 -0.006 0.000 0.196 184 E C 0.244 176.867 176.600 0.039 0.000 1.028 184 E CA 0.420 56.829 56.400 0.016 0.000 0.864 184 E CB 0.405 30.110 29.700 0.009 0.000 0.813 184 E HN 0.072 nan 8.360 nan 0.000 0.514 185 L N 0.649 121.911 121.223 0.065 0.000 2.725 185 L HA 0.264 4.601 4.340 -0.006 0.000 0.270 185 L C -1.934 175.008 176.870 0.119 0.000 1.422 185 L CA -0.852 54.071 54.840 0.139 0.000 0.770 185 L CB 1.322 43.539 42.059 0.263 0.000 1.081 185 L HN -0.037 nan 8.230 nan 0.000 0.527 186 P HA -0.100 nan 4.420 nan 0.000 0.236 186 P C 1.235 178.521 177.300 -0.023 0.000 1.172 186 P CA 0.779 63.885 63.100 0.010 0.000 0.759 186 P CB 0.705 32.399 31.700 -0.010 0.000 0.843 187 V N -1.670 118.187 119.914 -0.096 0.000 3.650 187 V HA 0.142 4.258 4.120 -0.006 0.000 0.271 187 V C 0.520 176.443 176.094 -0.286 0.000 1.281 187 V CA 0.180 62.348 62.300 -0.221 0.000 1.120 187 V CB -0.621 30.992 31.823 -0.351 0.000 0.856 187 V HN -0.197 nan 8.190 nan 0.000 0.443 188 F N 0.326 120.288 119.950 0.019 0.000 2.399 188 F HA 0.621 5.146 4.527 -0.004 0.000 0.328 188 F C 0.580 176.404 175.800 0.041 0.000 1.084 188 F CA -0.973 57.059 58.000 0.054 0.000 1.053 188 F CB 0.623 39.663 39.000 0.066 0.000 1.209 188 F HN -0.187 nan 8.300 nan 0.000 0.502 189 R N 2.639 123.303 120.500 0.274 0.000 2.316 189 R HA 0.467 4.803 4.340 -0.006 0.000 0.314 189 R C -1.403 174.968 176.300 0.119 0.000 1.069 189 R CA 0.165 56.353 56.100 0.148 0.000 0.959 189 R CB -0.481 29.889 30.300 0.116 0.000 0.987 189 R HN 0.629 nan 8.270 nan 0.000 0.446 190 I N 5.471 126.076 120.570 0.058 0.000 2.468 190 I HA 0.405 4.571 4.170 -0.006 0.000 0.285 190 I C -0.093 175.990 176.117 -0.056 0.000 1.039 190 I CA -0.684 60.623 61.300 0.012 0.000 1.074 190 I CB 1.875 39.884 38.000 0.014 0.000 1.228 190 I HN 0.426 nan 8.210 nan 0.000 0.436 191 R N 4.123 124.558 120.500 -0.108 0.000 2.494 191 R HA 0.562 4.899 4.340 -0.006 0.000 0.305 191 R C -0.595 175.476 176.300 -0.383 0.000 0.959 191 R CA -0.999 54.930 56.100 -0.286 0.000 0.864 191 R CB 2.656 32.712 30.300 -0.406 0.000 1.159 191 R HN 0.433 nan 8.270 nan 0.000 0.446 192 R N 2.748 123.008 120.500 -0.400 0.000 2.312 192 R HA 0.308 4.644 4.340 -0.006 0.000 0.311 192 R C -1.430 174.565 176.300 -0.509 0.000 1.004 192 R CA -0.050 55.868 56.100 -0.304 0.000 0.902 192 R CB 0.498 30.706 30.300 -0.153 0.000 1.073 192 R HN 0.345 nan 8.270 nan 0.000 0.457 193 F N 5.002 124.960 119.950 0.014 0.000 2.458 193 F HA 0.307 4.831 4.527 -0.005 0.000 0.336 193 F C 0.567 176.385 175.800 0.030 0.000 1.114 193 F CA -0.937 57.078 58.000 0.024 0.000 0.987 193 F CB 1.471 40.491 39.000 0.033 0.000 1.130 193 F HN 0.378 nan 8.300 nan 0.000 0.458 194 L N 3.540 124.877 121.223 0.189 0.000 2.270 194 L HA 0.216 4.552 4.340 -0.006 0.000 0.210 194 L C 0.422 177.373 176.870 0.136 0.000 1.104 194 L CA 0.809 55.721 54.840 0.119 0.000 0.804 194 L CB -0.566 41.534 42.059 0.068 0.000 0.937 194 L HN 0.470 nan 8.230 nan 0.000 0.450 195 I N -4.121 116.554 120.570 0.175 0.000 2.647 195 I HA 0.652 4.819 4.170 -0.006 0.000 0.295 195 I C -0.706 175.544 176.117 0.222 0.000 1.078 195 I CA -0.487 60.923 61.300 0.183 0.000 1.048 195 I CB 2.341 40.413 38.000 0.120 0.000 1.239 195 I HN -0.165 nan 8.210 nan 0.000 0.421 196 S N 3.322 119.175 115.700 0.254 0.000 2.605 196 S HA 0.872 5.338 4.470 -0.006 0.000 0.279 196 S C -0.688 173.961 174.600 0.081 0.000 1.166 196 S CA 0.259 58.552 58.200 0.155 0.000 0.975 196 S CB 1.281 64.510 63.200 0.049 0.000 1.111 196 S HN 1.514 nan 8.310 nan 0.000 0.465 197 G N 2.688 111.410 108.800 -0.130 0.000 2.430 197 G HA2 0.459 4.415 3.960 -0.006 0.000 0.300 197 G HA3 0.459 4.415 3.960 -0.006 0.000 0.300 197 G C -2.115 172.292 174.900 -0.822 0.000 1.330 197 G CA -0.721 43.988 45.100 -0.653 0.000 0.813 197 G HN 0.585 nan 8.290 nan 0.000 0.487 198 E N 0.020 119.730 120.200 -0.816 0.000 2.081 198 E HA 0.550 4.896 4.350 -0.006 0.000 0.276 198 E C -1.250 175.011 176.600 -0.564 0.000 0.950 198 E CA -0.189 55.903 56.400 -0.514 0.000 0.776 198 E CB 1.145 30.682 29.700 -0.271 0.000 1.094 198 E HN 0.238 nan 8.360 nan 0.000 0.402 199 F N 1.329 121.265 119.950 -0.022 0.000 2.561 199 F HA 0.243 4.767 4.527 -0.006 0.000 0.321 199 F C 0.351 176.120 175.800 -0.052 0.000 1.065 199 F CA -1.465 56.523 58.000 -0.020 0.000 0.934 199 F CB 1.156 40.160 39.000 0.007 0.000 1.215 199 F HN 0.308 nan 8.300 nan 0.000 0.471 200 D N 0.232 120.725 120.400 0.155 0.000 2.354 200 D HA 0.229 4.865 4.640 -0.006 0.000 0.247 200 D C 0.955 177.274 176.300 0.032 0.000 1.138 200 D CA -0.554 53.470 54.000 0.040 0.000 0.958 200 D CB 0.814 41.629 40.800 0.024 0.000 1.144 200 D HN 0.341 nan 8.370 nan 0.000 0.458 201 R N 0.865 121.323 120.500 -0.070 0.000 2.127 201 R HA -0.129 4.208 4.340 -0.006 0.000 0.238 201 R C 0.902 177.266 176.300 0.106 0.000 1.134 201 R CA 1.216 57.259 56.100 -0.094 0.000 0.975 201 R CB -0.621 29.505 30.300 -0.291 0.000 0.865 201 R HN 0.586 nan 8.270 nan 0.000 0.447 202 D N 1.018 121.466 120.400 0.080 0.000 2.097 202 D HA -0.133 4.503 4.640 -0.006 0.000 0.195 202 D C 1.849 178.181 176.300 0.054 0.000 0.989 202 D CA 1.187 55.237 54.000 0.085 0.000 0.827 202 D CB -0.152 40.681 40.800 0.055 0.000 0.966 202 D HN 0.414 nan 8.370 nan 0.000 0.456 203 E N -0.035 120.191 120.200 0.044 0.000 2.110 203 E HA -0.144 4.203 4.350 -0.006 0.000 0.193 203 E C 2.025 178.514 176.600 -0.185 0.000 0.988 203 E CA 0.270 56.667 56.400 -0.005 0.000 0.804 203 E CB -0.052 29.725 29.700 0.129 0.000 0.745 203 E HN 0.128 nan 8.360 nan 0.000 0.458 204 L N 1.632 122.773 121.223 -0.137 0.000 2.027 204 L HA -0.145 4.191 4.340 -0.006 0.000 0.206 204 L C 2.409 179.250 176.870 -0.048 0.000 1.074 204 L CA 1.746 56.460 54.840 -0.211 0.000 0.745 204 L CB -0.454 41.646 42.059 0.069 0.000 0.898 204 L HN -0.071 nan 8.230 nan 0.000 0.433 205 R N -0.346 120.217 120.500 0.105 0.000 2.094 205 R HA -0.227 4.109 4.340 -0.006 0.000 0.239 205 R C 2.246 178.525 176.300 -0.035 0.000 1.137 205 R CA 2.109 58.245 56.100 0.060 0.000 0.943 205 R CB -0.415 29.940 30.300 0.091 0.000 0.850 205 R HN 0.519 nan 8.270 nan 0.000 0.433 206 E N -0.412 119.761 120.200 -0.045 0.000 2.065 206 E HA -0.250 4.096 4.350 -0.006 0.000 0.201 206 E C 2.221 178.764 176.600 -0.094 0.000 1.016 206 E CA 1.431 57.794 56.400 -0.061 0.000 0.818 206 E CB 0.012 29.682 29.700 -0.051 0.000 0.749 206 E HN 0.241 nan 8.360 nan 0.000 0.453 207 R N 0.290 120.688 120.500 -0.170 0.000 2.073 207 R HA -0.122 4.214 4.340 -0.006 0.000 0.234 207 R C 2.405 178.627 176.300 -0.129 0.000 1.134 207 R CA 0.971 56.953 56.100 -0.197 0.000 0.952 207 R CB -0.891 29.149 30.300 -0.432 0.000 0.850 207 R HN 0.329 nan 8.270 nan 0.000 0.433 208 I N 0.932 121.430 120.570 -0.120 0.000 2.194 208 I HA -0.302 3.864 4.170 -0.006 0.000 0.246 208 I C 2.185 178.252 176.117 -0.085 0.000 1.093 208 I CA 1.300 62.548 61.300 -0.086 0.000 1.355 208 I CB -0.249 37.706 38.000 -0.075 0.000 1.046 208 I HN 0.080 nan 8.210 nan 0.000 0.413 209 L N -0.293 120.882 121.223 -0.079 0.000 2.313 209 L HA -0.133 4.203 4.340 -0.006 0.000 0.214 209 L C 2.299 179.136 176.870 -0.055 0.000 1.119 209 L CA 0.790 55.588 54.840 -0.070 0.000 0.809 209 L CB -0.287 41.736 42.059 -0.060 0.000 0.933 209 L HN 0.180 nan 8.230 nan 0.000 0.449 210 E N -0.269 119.900 120.200 -0.051 0.000 2.102 210 E HA -0.114 4.232 4.350 -0.006 0.000 0.190 210 E C 1.387 177.970 176.600 -0.029 0.000 0.971 210 E CA 0.885 57.264 56.400 -0.035 0.000 0.821 210 E CB 0.358 30.040 29.700 -0.031 0.000 0.777 210 E HN 0.281 nan 8.360 nan 0.000 0.460 211 D N -1.220 119.160 120.400 -0.033 0.000 2.469 211 D HA 0.092 4.729 4.640 -0.006 0.000 0.240 211 D C 1.385 177.670 176.300 -0.024 0.000 1.087 211 D CA 0.125 54.114 54.000 -0.019 0.000 0.876 211 D CB 0.745 41.542 40.800 -0.005 0.000 1.160 211 D HN 0.122 nan 8.370 nan 0.000 0.497 212 I N 1.176 121.720 120.570 -0.043 0.000 2.729 212 I HA -0.066 4.100 4.170 -0.006 0.000 0.256 212 I C 2.431 178.499 176.117 -0.082 0.000 1.115 212 I CA 0.762 62.027 61.300 -0.057 0.000 1.446 212 I CB -0.697 37.260 38.000 -0.071 0.000 1.176 212 I HN -0.035 nan 8.210 nan 0.000 0.446 213 E N 2.906 123.050 120.200 -0.094 0.000 2.077 213 E HA -0.145 4.201 4.350 -0.006 0.000 0.193 213 E C -1.001 175.556 176.600 -0.072 0.000 0.989 213 E CA 1.527 57.862 56.400 -0.109 0.000 0.800 213 E CB -1.687 27.950 29.700 -0.106 0.000 0.746 213 E HN 0.227 nan 8.360 nan 0.000 0.452 214 P HA -0.116 nan 4.420 nan 0.000 0.228 214 P C 0.293 177.577 177.300 -0.027 0.000 1.151 214 P CA 1.249 64.329 63.100 -0.033 0.000 0.770 214 P CB -0.036 31.650 31.700 -0.024 0.000 0.786 215 R N -1.559 118.920 120.500 -0.034 0.000 2.472 215 R HA 0.298 4.634 4.340 -0.006 0.000 0.279 215 R C 0.410 176.696 176.300 -0.023 0.000 0.953 215 R CA -0.201 55.885 56.100 -0.024 0.000 1.088 215 R CB -0.090 30.198 30.300 -0.021 0.000 1.197 215 R HN 0.208 nan 8.270 nan 0.000 0.536 216 I N 2.228 122.777 120.570 -0.035 0.000 2.474 216 I HA 0.157 4.324 4.170 -0.006 0.000 0.287 216 I C 0.071 176.195 176.117 0.013 0.000 1.048 216 I CA -0.513 60.774 61.300 -0.022 0.000 1.383 216 I CB 1.172 39.130 38.000 -0.069 0.000 1.412 216 I HN -0.050 nan 8.210 nan 0.000 0.531 217 L N 5.875 127.120 121.223 0.036 0.000 2.298 217 L HA 0.322 4.658 4.340 -0.006 0.000 0.284 217 L C -0.563 176.355 176.870 0.080 0.000 1.013 217 L CA -0.793 54.073 54.840 0.045 0.000 0.824 217 L CB 1.288 43.365 42.059 0.031 0.000 1.221 217 L HN 0.520 nan 8.230 nan 0.000 0.418 218 D N 5.001 125.452 120.400 0.085 0.000 2.423 218 D HA 0.162 4.798 4.640 -0.006 0.000 0.238 218 D C -2.084 174.247 176.300 0.052 0.000 1.142 218 D CA -0.324 53.737 54.000 0.102 0.000 0.884 218 D CB 0.592 41.441 40.800 0.083 0.000 1.199 218 D HN 0.244 nan 8.370 nan 0.000 0.438 219 P HA 0.343 nan 4.420 nan 0.000 0.280 219 P C -1.011 176.324 177.300 0.059 0.000 1.272 219 P CA -0.665 62.440 63.100 0.009 0.000 0.819 219 P CB 0.689 32.336 31.700 -0.088 0.000 1.122 220 F N -1.542 118.401 119.950 -0.012 0.000 2.611 220 F HA 0.900 5.423 4.527 -0.007 0.000 0.324 220 F C -1.279 174.514 175.800 -0.012 0.000 1.061 220 F CA -1.461 56.532 58.000 -0.012 0.000 0.954 220 F CB 1.053 40.044 39.000 -0.014 0.000 1.301 220 F HN 0.509 nan 8.300 nan 0.000 0.482 221 A N 0.955 123.888 122.820 0.189 0.000 2.515 221 A HA 0.802 5.118 4.320 -0.006 0.000 0.296 221 A C -1.830 175.936 177.584 0.304 0.000 1.094 221 A CA -0.888 51.220 52.037 0.119 0.000 0.718 221 A CB 1.681 20.689 19.000 0.014 0.000 1.307 221 A HN 0.851 nan 8.150 nan 0.000 0.408 222 V N 1.721 121.769 119.914 0.223 0.000 2.384 222 V HA 0.534 4.650 4.120 -0.006 0.000 0.287 222 V C -0.277 175.864 176.094 0.079 0.000 1.020 222 V CA -0.561 61.830 62.300 0.152 0.000 0.850 222 V CB 1.186 33.093 31.823 0.139 0.000 0.987 222 V HN 0.822 nan 8.190 nan 0.000 0.436 223 R N 3.613 124.151 120.500 0.064 0.000 2.388 223 R HA 0.796 5.132 4.340 -0.006 0.000 0.314 223 R C -0.577 175.749 176.300 0.043 0.000 0.959 223 R CA -0.377 55.750 56.100 0.045 0.000 0.851 223 R CB 2.199 32.525 30.300 0.044 0.000 1.168 223 R HN 0.762 nan 8.270 nan 0.000 0.472 224 A N 3.448 126.279 122.820 0.019 0.000 2.355 224 A HA 0.740 5.056 4.320 -0.006 0.000 0.324 224 A C -0.496 177.095 177.584 0.012 0.000 1.117 224 A CA -0.894 51.147 52.037 0.005 0.000 0.785 224 A CB 1.229 20.193 19.000 -0.059 0.000 1.254 224 A HN 0.689 nan 8.150 nan 0.000 0.453 225 R N 1.297 121.808 120.500 0.019 0.000 2.561 225 R HA 0.510 4.847 4.340 -0.006 0.000 0.297 225 R C -1.233 175.070 176.300 0.006 0.000 0.969 225 R CA -0.693 55.417 56.100 0.018 0.000 0.879 225 R CB 1.763 32.082 30.300 0.033 0.000 1.178 225 R HN 0.523 nan 8.270 nan 0.000 0.445 226 I N 3.032 123.608 120.570 0.009 0.000 2.307 226 I HA 0.186 4.352 4.170 -0.006 0.000 0.287 226 I C 1.130 177.251 176.117 0.005 0.000 1.054 226 I CA -0.048 61.260 61.300 0.013 0.000 1.218 226 I CB 0.644 38.660 38.000 0.027 0.000 1.398 226 I HN 0.865 nan 8.210 nan 0.000 0.475 227 A N 6.799 129.616 122.820 -0.005 0.000 1.930 227 A HA 0.055 4.371 4.320 -0.006 0.000 0.215 227 A C 1.215 178.794 177.584 -0.009 0.000 1.176 227 A CA 0.803 52.833 52.037 -0.012 0.000 0.632 227 A CB 0.266 19.251 19.000 -0.024 0.000 0.819 227 A HN 0.695 nan 8.150 nan 0.000 0.445 228 R N -1.593 118.904 120.500 -0.004 0.000 2.566 228 R HA 0.537 4.873 4.340 -0.006 0.000 0.271 228 R C -0.889 175.416 176.300 0.010 0.000 1.071 228 R CA -0.153 55.946 56.100 -0.001 0.000 0.915 228 R CB 1.422 31.718 30.300 -0.008 0.000 1.228 228 R HN 0.287 nan 8.270 nan 0.000 0.449 229 A N 1.691 124.519 122.820 0.013 0.000 2.425 229 A HA 0.617 4.934 4.320 -0.006 0.000 0.242 229 A C 0.658 178.246 177.584 0.007 0.000 1.077 229 A CA 0.845 52.896 52.037 0.024 0.000 0.781 229 A CB 0.669 19.681 19.000 0.021 0.000 1.020 229 A HN 1.013 nan 8.150 nan 0.000 0.494 230 G N -0.633 108.170 108.800 0.005 0.000 2.556 230 G HA2 0.382 4.338 3.960 -0.006 0.000 0.114 230 G HA3 0.382 4.338 3.960 -0.006 0.000 0.114 230 G C 1.233 176.088 174.900 -0.075 0.000 0.956 230 G CA 0.692 45.774 45.100 -0.031 0.000 1.263 230 G HN 1.525 nan 8.290 nan 0.000 0.486 231 A N -0.449 122.325 122.820 -0.076 0.000 2.024 231 A HA 0.479 4.795 4.320 -0.006 0.000 0.220 231 A C 0.484 177.779 177.584 -0.482 0.000 1.164 231 A CA 1.363 53.268 52.037 -0.220 0.000 0.643 231 A CB -0.405 18.540 19.000 -0.092 0.000 0.806 231 A HN 0.551 nan 8.150 nan 0.000 0.451 232 F N -3.233 116.685 119.950 -0.053 0.000 2.608 232 F HA 0.419 4.943 4.527 -0.006 0.000 0.309 232 F C 1.050 176.834 175.800 -0.026 0.000 1.103 232 F CA -0.159 57.815 58.000 -0.045 0.000 0.954 232 F CB 1.925 40.907 39.000 -0.031 0.000 1.267 232 F HN -0.142 nan 8.300 nan 0.000 0.444 233 S N 0.724 116.527 115.700 0.171 0.000 2.486 233 S HA 0.175 4.642 4.470 -0.006 0.000 0.220 233 S C 0.224 174.879 174.600 0.091 0.000 1.011 233 S CA 0.817 59.072 58.200 0.091 0.000 0.921 233 S CB -0.090 63.145 63.200 0.057 0.000 0.785 233 S HN 0.715 nan 8.310 nan 0.000 0.517 234 S N -1.237 114.535 115.700 0.120 0.000 2.588 234 S HA 0.535 5.001 4.470 -0.006 0.000 0.269 234 S C 0.533 175.167 174.600 0.056 0.000 1.157 234 S CA -0.232 58.013 58.200 0.074 0.000 0.824 234 S CB 0.961 64.199 63.200 0.064 0.000 1.126 234 S HN -0.037 nan 8.310 nan 0.000 0.464 235 S N 0.870 116.586 115.700 0.027 0.000 2.359 235 S HA -0.173 4.293 4.470 -0.006 0.000 0.224 235 S C 2.018 176.616 174.600 -0.004 0.000 1.035 235 S CA 2.054 60.255 58.200 0.001 0.000 1.018 235 S CB -0.653 62.551 63.200 0.008 0.000 0.876 235 S HN 0.849 nan 8.310 nan 0.000 0.448 236 R N 1.698 122.212 120.500 0.023 0.000 2.092 236 R HA 0.070 4.406 4.340 -0.006 0.000 0.231 236 R C 1.986 178.319 176.300 0.054 0.000 1.119 236 R CA 1.866 57.986 56.100 0.033 0.000 0.970 236 R CB -0.628 29.695 30.300 0.038 0.000 0.864 236 R HN 0.411 nan 8.270 nan 0.000 0.440 237 E N 0.226 120.479 120.200 0.088 0.000 2.110 237 E HA -0.192 4.155 4.350 -0.006 0.000 0.193 237 E C 1.782 178.464 176.600 0.137 0.000 0.988 237 E CA 1.337 57.842 56.400 0.175 0.000 0.804 237 E CB -0.139 29.714 29.700 0.255 0.000 0.745 237 E HN 0.549 nan 8.360 nan 0.000 0.458 238 A N 0.753 123.483 122.820 -0.150 0.000 1.929 238 A HA -0.168 4.149 4.320 -0.006 0.000 0.216 238 A C 1.875 179.303 177.584 -0.260 0.000 1.176 238 A CA 1.363 52.971 52.037 -0.714 0.000 0.628 238 A CB -0.284 18.249 19.000 -0.778 0.000 0.816 238 A HN 0.250 nan 8.150 nan 0.000 0.444 239 E N -0.497 119.650 120.200 -0.088 0.000 2.051 239 E HA -0.072 4.274 4.350 -0.006 0.000 0.189 239 E C 1.997 178.627 176.600 0.050 0.000 0.979 239 E CA 1.031 57.428 56.400 -0.006 0.000 0.803 239 E CB -0.190 29.518 29.700 0.014 0.000 0.761 239 E HN 0.321 nan 8.360 nan 0.000 0.451 240 V N 1.229 121.186 119.914 0.073 0.000 2.282 240 V HA -0.288 3.828 4.120 -0.006 0.000 0.249 240 V C 2.014 178.186 176.094 0.130 0.000 1.057 240 V CA 2.023 64.383 62.300 0.100 0.000 1.032 240 V CB -0.512 31.381 31.823 0.116 0.000 0.645 240 V HN 0.278 nan 8.190 nan 0.000 0.447 241 F N 0.276 120.263 119.950 0.062 0.000 2.069 241 F HA -0.204 4.319 4.527 -0.006 0.000 0.298 241 F C 2.129 177.964 175.800 0.057 0.000 1.113 241 F CA 2.045 60.109 58.000 0.107 0.000 1.214 241 F CB -0.144 39.017 39.000 0.269 0.000 0.978 241 F HN 0.044 nan 8.300 nan 0.000 0.474 242 I N 0.077 120.658 120.570 0.018 0.000 2.439 242 I HA -0.141 4.026 4.170 -0.006 0.000 0.251 242 I C 2.697 178.751 176.117 -0.107 0.000 1.139 242 I CA 1.047 62.293 61.300 -0.090 0.000 1.438 242 I CB -1.138 36.865 38.000 0.004 0.000 1.085 242 I HN 0.324 nan 8.210 nan 0.000 0.427 243 G N 0.893 109.701 108.800 0.015 0.000 2.459 243 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.217 243 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.217 243 G C 1.211 176.150 174.900 0.064 0.000 1.183 243 G CA 1.157 46.348 45.100 0.151 0.000 0.776 243 G HN 0.281 nan 8.290 nan 0.000 0.552 244 D N 0.140 120.514 120.400 -0.043 0.000 2.117 244 D HA -0.082 4.554 4.640 -0.006 0.000 0.197 244 D C 2.727 178.938 176.300 -0.149 0.000 0.987 244 D CA 0.639 54.592 54.000 -0.078 0.000 0.829 244 D CB -0.619 40.123 40.800 -0.097 0.000 0.961 244 D HN 0.193 nan 8.370 nan 0.000 0.460 245 V N 0.869 120.609 119.914 -0.289 0.000 2.332 245 V HA -0.231 3.885 4.120 -0.006 0.000 0.248 245 V C 2.515 178.507 176.094 -0.170 0.000 1.055 245 V CA 1.308 63.442 62.300 -0.277 0.000 1.038 245 V CB -0.412 31.188 31.823 -0.372 0.000 0.651 245 V HN 0.223 nan 8.190 nan 0.000 0.450 246 L N 0.019 121.141 121.223 -0.168 0.000 2.131 246 L HA -0.104 4.233 4.340 -0.006 0.000 0.206 246 L C 2.817 179.678 176.870 -0.015 0.000 1.087 246 L CA 1.806 56.539 54.840 -0.178 0.000 0.767 246 L CB -1.000 40.763 42.059 -0.493 0.000 0.917 246 L HN 0.577 nan 8.230 nan 0.000 0.441 247 T N -2.998 111.610 114.554 0.089 0.000 2.737 247 T HA -0.206 4.140 4.350 -0.006 0.000 0.265 247 T C 2.042 176.759 174.700 0.028 0.000 1.038 247 T CA 1.278 63.440 62.100 0.103 0.000 1.144 247 T CB -0.769 68.155 68.868 0.094 0.000 0.866 247 T HN 0.375 nan 8.240 nan 0.000 0.434 248 S N 0.356 116.051 115.700 -0.008 0.000 2.512 248 S HA -0.045 4.422 4.470 -0.006 0.000 0.253 248 S C 1.520 176.108 174.600 -0.021 0.000 0.984 248 S CA 0.853 59.040 58.200 -0.023 0.000 0.962 248 S CB -0.682 62.488 63.200 -0.050 0.000 0.747 248 S HN 0.405 nan 8.310 nan 0.000 0.525 249 V N -0.202 119.699 119.914 -0.020 0.000 3.166 249 V HA 0.570 4.686 4.120 -0.006 0.000 0.332 249 V C 1.206 177.297 176.094 -0.005 0.000 1.434 249 V CA 0.483 62.770 62.300 -0.020 0.000 1.121 249 V CB -0.044 31.756 31.823 -0.039 0.000 1.062 249 V HN 0.758 nan 8.190 nan 0.000 0.489 250 G N 1.055 109.863 108.800 0.014 0.000 2.218 250 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.216 250 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.216 250 G C 0.262 175.196 174.900 0.056 0.000 0.994 250 G CA -0.087 45.029 45.100 0.026 0.000 0.637 250 G HN 0.418 nan 8.290 nan 0.000 0.505 251 R N 1.101 121.652 120.500 0.085 0.000 2.679 251 R HA 0.635 4.971 4.340 -0.006 0.000 0.269 251 R C 0.277 176.740 176.300 0.271 0.000 1.076 251 R CA -0.021 56.192 56.100 0.188 0.000 1.160 251 R CB 0.493 30.897 30.300 0.173 0.000 1.054 251 R HN 0.486 nan 8.270 nan 0.000 0.507 252 E N 1.127 121.487 120.200 0.267 0.000 2.218 252 E HA 0.324 4.670 4.350 -0.006 0.000 0.263 252 E C -1.060 175.363 176.600 -0.294 0.000 0.879 252 E CA -0.913 55.503 56.400 0.027 0.000 0.762 252 E CB 1.286 30.990 29.700 0.006 0.000 1.166 252 E HN 0.403 nan 8.360 nan 0.000 0.415 253 V N 2.330 121.947 119.914 -0.494 0.000 2.649 253 V HA 0.346 4.463 4.120 -0.006 0.000 0.292 253 V C 0.144 176.000 176.094 -0.397 0.000 1.055 253 V CA 0.041 61.864 62.300 -0.794 0.000 1.023 253 V CB 1.425 32.892 31.823 -0.594 0.000 0.992 253 V HN 0.915 nan 8.190 nan 0.000 0.480 254 N N 2.680 121.168 118.700 -0.354 0.000 2.984 254 N HA 0.292 5.029 4.740 -0.006 0.000 0.235 254 N C 1.012 176.429 175.510 -0.156 0.000 1.025 254 N CA 0.276 53.213 53.050 -0.189 0.000 1.173 254 N CB 0.281 38.694 38.487 -0.123 0.000 1.615 254 N HN 0.883 nan 8.380 nan 0.000 0.560 255 L N -0.448 120.693 121.223 -0.135 0.000 4.692 255 L HA -0.226 4.111 4.340 -0.006 0.000 0.400 255 L C -0.115 176.720 176.870 -0.057 0.000 0.912 255 L CA 0.771 55.556 54.840 -0.092 0.000 1.662 255 L CB -1.656 40.342 42.059 -0.102 0.000 1.814 255 L HN 0.520 nan 8.230 nan 0.000 0.580 256 N N -1.201 117.466 118.700 -0.054 0.000 2.529 256 N HA 0.055 4.792 4.740 -0.006 0.000 0.231 256 N C -0.169 175.324 175.510 -0.028 0.000 1.072 256 N CA 0.620 53.648 53.050 -0.036 0.000 0.854 256 N CB 0.682 39.146 38.487 -0.038 0.000 1.465 256 N HN 0.361 nan 8.380 nan 0.000 0.452 257 D N 1.059 121.440 120.400 -0.033 0.000 2.978 257 D HA 0.294 4.930 4.640 -0.006 0.000 0.268 257 D C -2.817 173.470 176.300 -0.022 0.000 1.252 257 D CA -1.360 52.627 54.000 -0.022 0.000 0.771 257 D CB 0.942 41.730 40.800 -0.019 0.000 1.361 257 D HN 0.051 nan 8.370 nan 0.000 0.558 258 P HA 0.316 nan 4.420 nan 0.000 0.275 258 P C 0.541 177.849 177.300 0.013 0.000 1.227 258 P CA -0.284 62.811 63.100 -0.008 0.000 0.781 258 P CB 1.203 32.906 31.700 0.006 0.000 0.906 259 R N 0.256 120.772 120.500 0.026 0.000 2.280 259 R HA 0.169 4.506 4.340 -0.006 0.000 0.195 259 R C -0.242 176.083 176.300 0.041 0.000 0.935 259 R CA 0.716 56.833 56.100 0.028 0.000 1.033 259 R CB 0.410 30.727 30.300 0.028 0.000 0.964 259 R HN 0.472 nan 8.270 nan 0.000 0.489 260 T N -0.254 114.341 114.554 0.068 0.000 3.172 260 T HA 0.303 4.649 4.350 -0.006 0.000 0.320 260 T C -1.463 173.302 174.700 0.108 0.000 1.085 260 T CA -0.523 61.624 62.100 0.078 0.000 1.052 260 T CB 2.354 71.279 68.868 0.095 0.000 1.107 260 T HN -0.275 nan 8.240 nan 0.000 0.458 261 V N 3.549 123.505 119.914 0.070 0.000 2.398 261 V HA 0.447 4.563 4.120 -0.006 0.000 0.286 261 V C -0.057 176.072 176.094 0.059 0.000 1.026 261 V CA -0.703 61.644 62.300 0.079 0.000 0.868 261 V CB 1.872 33.724 31.823 0.047 0.000 0.982 261 V HN 0.734 nan 8.190 nan 0.000 0.443 262 V N 5.087 125.050 119.914 0.082 0.000 2.368 262 V HA 0.283 4.400 4.120 -0.006 0.000 0.266 262 V C 0.660 176.791 176.094 0.063 0.000 1.045 262 V CA -0.362 61.962 62.300 0.040 0.000 0.899 262 V CB 1.317 33.137 31.823 -0.006 0.000 1.006 262 V HN 1.034 nan 8.190 nan 0.000 0.470 263 T N 2.762 117.359 114.554 0.072 0.000 2.889 263 T HA 0.664 5.010 4.350 -0.006 0.000 0.291 263 T C -0.365 174.475 174.700 0.233 0.000 0.995 263 T CA -0.634 61.545 62.100 0.131 0.000 1.092 263 T CB 1.786 70.704 68.868 0.083 0.000 0.954 263 T HN 0.665 nan 8.240 nan 0.000 0.506 264 V N 0.722 120.754 119.914 0.196 0.000 2.760 264 V HA 0.702 4.818 4.120 -0.006 0.000 0.309 264 V C -1.852 174.285 176.094 0.072 0.000 1.077 264 V CA -0.865 61.516 62.300 0.135 0.000 0.910 264 V CB 2.140 33.968 31.823 0.008 0.000 1.008 264 V HN 1.085 nan 8.190 nan 0.000 0.424 265 D N 3.641 123.979 120.400 -0.103 0.000 2.375 265 D HA 0.690 5.326 4.640 -0.006 0.000 0.247 265 D C -1.184 175.035 176.300 -0.136 0.000 1.061 265 D CA -0.267 53.632 54.000 -0.169 0.000 0.834 265 D CB 2.210 42.762 40.800 -0.413 0.000 1.247 265 D HN 0.582 nan 8.370 nan 0.000 0.489 266 V N 4.914 124.794 119.914 -0.056 0.000 2.487 266 V HA 0.482 4.598 4.120 -0.006 0.000 0.298 266 V C -0.494 175.592 176.094 -0.014 0.000 1.028 266 V CA -0.794 61.508 62.300 0.002 0.000 0.860 266 V CB 1.603 33.473 31.823 0.078 0.000 0.991 266 V HN 0.590 nan 8.190 nan 0.000 0.427 267 L N 4.983 126.193 121.223 -0.022 0.000 2.529 267 L HA 0.687 5.023 4.340 -0.006 0.000 0.258 267 L C 0.685 177.540 176.870 -0.024 0.000 1.032 267 L CA 0.626 55.449 54.840 -0.027 0.000 0.899 267 L CB 0.795 42.826 42.059 -0.046 0.000 1.174 267 L HN 0.940 nan 8.230 nan 0.000 0.458 268 G N 4.667 113.458 108.800 -0.014 0.000 2.591 268 G HA2 -0.298 3.658 3.960 -0.006 0.000 0.298 268 G HA3 -0.298 3.658 3.960 -0.006 0.000 0.298 268 G C -1.764 173.120 174.900 -0.028 0.000 1.195 268 G CA 0.251 45.337 45.100 -0.022 0.000 0.989 268 G HN 0.494 nan 8.290 nan 0.000 0.551 269 P HA 0.044 nan 4.420 nan 0.000 0.229 269 P C 0.750 178.012 177.300 -0.063 0.000 1.160 269 P CA 0.827 63.889 63.100 -0.063 0.000 0.777 269 P CB 0.128 31.781 31.700 -0.078 0.000 0.814 270 R N 1.362 121.826 120.500 -0.060 0.000 2.198 270 R HA 0.344 4.681 4.340 -0.006 0.000 0.339 270 R C -1.246 175.037 176.300 -0.029 0.000 1.020 270 R CA -0.341 55.711 56.100 -0.080 0.000 0.864 270 R CB 0.527 30.768 30.300 -0.099 0.000 1.105 270 R HN -0.145 nan 8.270 nan 0.000 0.463 271 V N 3.782 123.719 119.914 0.039 0.000 2.427 271 V HA 0.342 4.458 4.120 -0.006 0.000 0.286 271 V C -0.120 176.007 176.094 0.056 0.000 1.034 271 V CA -0.423 61.935 62.300 0.096 0.000 0.893 271 V CB 1.807 33.789 31.823 0.266 0.000 0.982 271 V HN 0.796 nan 8.190 nan 0.000 0.452 272 S N 3.353 118.977 115.700 -0.127 0.000 2.536 272 S HA 0.849 5.315 4.470 -0.006 0.000 0.298 272 S C -0.705 173.831 174.600 -0.106 0.000 1.083 272 S CA -0.703 57.362 58.200 -0.224 0.000 0.995 272 S CB 2.159 64.934 63.200 -0.709 0.000 1.058 272 S HN 0.455 nan 8.310 nan 0.000 0.488 273 V N 1.089 121.121 119.914 0.195 0.000 2.760 273 V HA 0.910 5.026 4.120 -0.006 0.000 0.309 273 V C 0.332 176.665 176.094 0.399 0.000 1.077 273 V CA -0.448 62.035 62.300 0.305 0.000 0.910 273 V CB 1.869 33.773 31.823 0.136 0.000 1.008 273 V HN 1.064 nan 8.190 nan 0.000 0.424 274 G N 1.673 110.651 108.800 0.296 0.000 2.766 274 G HA2 0.831 4.788 3.960 -0.006 0.000 0.288 274 G HA3 0.831 4.788 3.960 -0.006 0.000 0.288 274 G C -1.293 173.606 174.900 -0.001 0.000 1.408 274 G CA -0.394 44.742 45.100 0.060 0.000 0.852 274 G HN 1.382 nan 8.290 nan 0.000 0.487 275 V N -2.437 117.450 119.914 -0.045 0.000 2.623 275 V HA 0.809 4.926 4.120 -0.006 0.000 0.304 275 V C -0.969 175.097 176.094 -0.046 0.000 1.054 275 V CA -0.966 61.314 62.300 -0.034 0.000 0.882 275 V CB 1.565 33.371 31.823 -0.028 0.000 1.002 275 V HN 0.764 nan 8.190 nan 0.000 0.424 276 E N 3.239 123.421 120.200 -0.030 0.000 2.222 276 E HA 0.531 4.877 4.350 -0.006 0.000 0.267 276 E C -1.166 175.430 176.600 -0.006 0.000 0.884 276 E CA -1.141 55.242 56.400 -0.029 0.000 0.764 276 E CB 2.410 32.088 29.700 -0.037 0.000 1.169 276 E HN 0.541 nan 8.360 nan 0.000 0.413 277 K N 3.188 123.584 120.400 -0.007 0.000 2.234 277 K HA 0.297 4.614 4.320 -0.006 0.000 0.282 277 K C 0.333 176.936 176.600 0.004 0.000 1.039 277 K CA -0.180 56.109 56.287 0.003 0.000 0.928 277 K CB 1.057 33.557 32.500 -0.001 0.000 1.039 277 K HN 0.636 nan 8.250 nan 0.000 0.470 278 R N 0.000 120.506 120.500 0.010 0.000 2.786 278 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 278 R CA 0.000 56.105 56.100 0.008 0.000 0.921 278 R CB 0.000 30.302 30.300 0.003 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535