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 2o0y_1_B DATA FIRST_RESID 17 DATA SEQUENCE AGVRSVTRVI DLLELFDAAH PTRSLKELVE GTKLPKTTVV RLVATXCARS DATA SEQUENCE VLTSRADGSY SLGPEXLRWV RLAGRTWAPP EEVVDIXRQL SADTGETVNL DATA SEQUENCE YIRQGLSRVV VAQCESTATV RSVIPLGVPY PLWAGAAGKI LLLAAPELID DATA SEQUENCE DVAADSPHGP EFADQLREKV EDGRERGYQL VHGERELGSS GLSFPLVDSH DATA SEQUENCE GTVVAALTLG GPTGRFTEDR TPHYIECTRA AAEEISAIGL PGLD 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.583 177.584 -0.002 0.000 1.274 17 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 17 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 18 G N 0.140 108.939 108.800 -0.002 0.000 2.402 18 G HA2 0.077 4.037 3.960 0.001 0.000 0.216 18 G HA3 0.077 4.037 3.960 0.001 0.000 0.216 18 G C 1.420 176.318 174.900 -0.003 0.000 1.162 18 G CA 1.748 46.847 45.100 -0.002 0.000 0.777 18 G HN 0.656 nan 8.290 nan 0.000 0.539 19 V N 0.340 120.252 119.914 -0.004 0.000 2.515 19 V HA -0.141 3.980 4.120 0.001 0.000 0.250 19 V C 3.076 179.167 176.094 -0.005 0.000 1.058 19 V CA 1.865 64.162 62.300 -0.005 0.000 1.064 19 V CB -0.414 31.405 31.823 -0.006 0.000 0.675 19 V HN 0.383 nan 8.190 nan 0.000 0.461 20 R N -0.381 120.117 120.500 -0.004 0.000 2.081 20 R HA -0.139 4.202 4.340 0.001 0.000 0.235 20 R C 2.596 178.894 176.300 -0.004 0.000 1.131 20 R CA 1.973 58.071 56.100 -0.004 0.000 0.960 20 R CB -1.015 29.283 30.300 -0.003 0.000 0.856 20 R HN 0.724 nan 8.270 nan 0.000 0.436 21 S N -0.143 115.554 115.700 -0.004 0.000 2.382 21 S HA -0.081 4.390 4.470 0.001 0.000 0.228 21 S C 1.956 176.554 174.600 -0.005 0.000 1.027 21 S CA 1.501 59.698 58.200 -0.004 0.000 0.991 21 S CB -0.233 62.965 63.200 -0.003 0.000 0.823 21 S HN 0.342 nan 8.310 nan 0.000 0.469 22 V N 1.422 121.332 119.914 -0.006 0.000 2.379 22 V HA -0.134 3.986 4.120 0.001 0.000 0.245 22 V C 2.471 178.560 176.094 -0.008 0.000 1.044 22 V CA 1.878 64.173 62.300 -0.008 0.000 1.036 22 V CB -1.210 30.607 31.823 -0.010 0.000 0.664 22 V HN 0.479 nan 8.190 nan 0.000 0.453 23 T N -0.193 114.357 114.554 -0.007 0.000 2.759 23 T HA -0.221 4.130 4.350 0.001 0.000 0.269 23 T C 2.074 176.772 174.700 -0.002 0.000 1.042 23 T CA 1.611 63.708 62.100 -0.006 0.000 1.140 23 T CB -0.230 68.635 68.868 -0.005 0.000 0.864 23 T HN 0.427 nan 8.240 nan 0.000 0.455 24 R N 0.235 120.733 120.500 -0.002 0.000 2.075 24 R HA -0.013 4.327 4.340 0.001 0.000 0.232 24 R C 2.523 178.825 176.300 0.004 0.000 1.126 24 R CA 0.887 56.986 56.100 -0.001 0.000 0.963 24 R CB -0.633 29.665 30.300 -0.003 0.000 0.858 24 R HN 0.231 nan 8.270 nan 0.000 0.435 25 V N 1.438 121.352 119.914 0.000 0.000 2.295 25 V HA -0.256 3.865 4.120 0.001 0.000 0.246 25 V C 2.230 178.330 176.094 0.010 0.000 1.049 25 V CA 1.825 64.126 62.300 0.002 0.000 1.024 25 V CB -0.404 31.415 31.823 -0.006 0.000 0.648 25 V HN 0.267 nan 8.190 nan 0.000 0.447 26 I N 0.238 120.810 120.570 0.003 0.000 2.163 26 I HA -0.260 3.911 4.170 0.001 0.000 0.243 26 I C 2.283 178.415 176.117 0.024 0.000 1.085 26 I CA 1.733 63.037 61.300 0.007 0.000 1.347 26 I CB -0.623 37.374 38.000 -0.006 0.000 1.044 26 I HN 0.308 nan 8.210 nan 0.000 0.408 27 D N 0.867 121.278 120.400 0.019 0.000 2.149 27 D HA -0.148 4.492 4.640 0.001 0.000 0.198 27 D C 2.313 178.637 176.300 0.040 0.000 0.990 27 D CA 1.266 55.279 54.000 0.021 0.000 0.839 27 D CB -0.242 40.562 40.800 0.007 0.000 0.948 27 D HN 0.331 nan 8.370 nan 0.000 0.460 28 L N -0.062 121.196 121.223 0.057 0.000 2.044 28 L HA -0.069 4.271 4.340 0.001 0.000 0.205 28 L C 2.515 179.530 176.870 0.241 0.000 1.075 28 L CA 0.528 55.434 54.840 0.110 0.000 0.747 28 L CB -0.286 41.829 42.059 0.094 0.000 0.903 28 L HN 0.014 nan 8.230 nan 0.000 0.435 29 L N -0.540 120.796 121.223 0.189 0.000 2.131 29 L HA -0.176 4.164 4.340 0.001 0.000 0.210 29 L C 2.551 179.585 176.870 0.273 0.000 1.092 29 L CA 0.884 55.864 54.840 0.234 0.000 0.759 29 L CB -0.523 41.573 42.059 0.062 0.000 0.903 29 L HN 0.284 nan 8.230 nan 0.000 0.435 30 E N 0.262 120.552 120.200 0.149 0.000 2.333 30 E HA -0.172 4.178 4.350 0.001 0.000 0.198 30 E C 2.162 178.817 176.600 0.092 0.000 1.007 30 E CA 0.945 57.408 56.400 0.105 0.000 0.845 30 E CB -0.069 29.662 29.700 0.052 0.000 0.766 30 E HN 0.560 nan 8.360 nan 0.000 0.507 31 L N -0.222 121.045 121.223 0.074 0.000 2.492 31 L HA 0.023 4.363 4.340 0.001 0.000 0.223 31 L C 0.377 177.139 176.870 -0.179 0.000 1.132 31 L CA -0.021 54.758 54.840 -0.103 0.000 0.850 31 L CB -0.028 41.894 42.059 -0.228 0.000 0.966 31 L HN -0.065 nan 8.230 nan 0.000 0.454 32 F N 1.059 121.034 119.950 0.041 0.000 2.424 32 F HA 0.266 4.794 4.527 0.001 0.000 0.356 32 F C 0.330 176.179 175.800 0.080 0.000 1.110 32 F CA -0.912 57.132 58.000 0.072 0.000 1.161 32 F CB 0.558 39.596 39.000 0.063 0.000 1.115 32 F HN 0.049 nan 8.300 nan 0.000 0.507 33 D N 0.945 121.482 120.400 0.229 0.000 2.759 33 D HA 0.487 5.127 4.640 0.001 0.000 0.321 33 D C 0.463 176.836 176.300 0.121 0.000 1.267 33 D CA -0.567 53.535 54.000 0.170 0.000 0.933 33 D CB 0.575 41.465 40.800 0.150 0.000 1.431 33 D HN 0.346 nan 8.370 nan 0.000 0.504 34 A N -0.203 122.658 122.820 0.068 0.000 1.933 34 A HA 0.171 4.492 4.320 0.001 0.000 0.218 34 A C 2.050 179.609 177.584 -0.041 0.000 1.175 34 A CA 2.513 54.563 52.037 0.022 0.000 0.628 34 A CB -1.281 17.724 19.000 0.008 0.000 0.814 34 A HN 0.736 nan 8.150 nan 0.000 0.444 35 A N -1.446 121.308 122.820 -0.111 0.000 2.067 35 A HA 0.105 4.426 4.320 0.001 0.000 0.217 35 A C 0.706 177.952 177.584 -0.563 0.000 1.156 35 A CA 0.935 52.770 52.037 -0.337 0.000 0.683 35 A CB -0.345 18.395 19.000 -0.433 0.000 0.808 35 A HN 0.641 nan 8.150 nan 0.000 0.455 36 H N -1.158 117.911 119.070 -0.001 0.000 2.380 36 H HA 0.242 4.798 4.556 0.001 0.000 0.231 36 H C -2.150 173.190 175.328 0.020 0.000 1.415 36 H CA -1.408 54.627 56.048 -0.021 0.000 1.433 36 H CB 0.853 30.569 29.762 -0.077 0.000 1.544 36 H HN 0.226 nan 8.280 nan 0.000 0.503 37 P HA -0.092 nan 4.420 nan 0.000 0.225 37 P C 0.430 177.915 177.300 0.310 0.000 1.156 37 P CA 0.902 64.122 63.100 0.201 0.000 0.787 37 P CB 0.546 32.316 31.700 0.117 0.000 0.802 38 T N -2.594 112.084 114.554 0.207 0.000 2.907 38 T HA 0.673 5.023 4.350 0.001 0.000 0.292 38 T C -0.414 174.324 174.700 0.064 0.000 1.043 38 T CA -0.912 61.334 62.100 0.242 0.000 1.003 38 T CB 2.469 71.437 68.868 0.166 0.000 1.084 38 T HN -0.222 nan 8.240 nan 0.000 0.483 39 R N 1.258 121.791 120.500 0.055 0.000 2.651 39 R HA 0.603 4.944 4.340 0.001 0.000 0.278 39 R C -0.173 176.209 176.300 0.136 0.000 1.010 39 R CA -0.654 55.401 56.100 -0.074 0.000 0.896 39 R CB 2.132 32.172 30.300 -0.433 0.000 1.211 39 R HN 1.039 nan 8.270 nan 0.000 0.456 40 S N 0.865 116.620 115.700 0.091 0.000 2.645 40 S HA 0.145 4.615 4.470 0.001 0.000 0.266 40 S C 1.270 175.985 174.600 0.191 0.000 1.258 40 S CA -0.693 57.595 58.200 0.146 0.000 0.990 40 S CB 0.867 64.106 63.200 0.063 0.000 0.967 40 S HN 0.576 nan 8.310 nan 0.000 0.556 41 L N 1.076 122.450 121.223 0.252 0.000 2.042 41 L HA -0.020 4.320 4.340 0.001 0.000 0.210 41 L C 2.475 179.387 176.870 0.071 0.000 1.076 41 L CA 2.017 56.964 54.840 0.178 0.000 0.749 41 L CB -0.951 41.227 42.059 0.198 0.000 0.893 41 L HN 0.952 nan 8.230 nan 0.000 0.432 42 K N -0.490 119.943 120.400 0.055 0.000 2.063 42 K HA -0.218 4.102 4.320 0.001 0.000 0.208 42 K C 1.981 178.579 176.600 -0.003 0.000 1.048 42 K CA 1.904 58.204 56.287 0.021 0.000 0.928 42 K CB -0.126 32.384 32.500 0.016 0.000 0.713 42 K HN 0.523 nan 8.250 nan 0.000 0.442 43 E N 0.409 120.602 120.200 -0.012 0.000 2.077 43 E HA -0.187 4.164 4.350 0.001 0.000 0.193 43 E C 2.046 178.603 176.600 -0.073 0.000 0.989 43 E CA 1.204 57.569 56.400 -0.057 0.000 0.800 43 E CB -0.052 29.595 29.700 -0.088 0.000 0.746 43 E HN 0.315 nan 8.360 nan 0.000 0.452 44 L N 0.427 121.620 121.223 -0.050 0.000 2.093 44 L HA -0.154 4.186 4.340 0.001 0.000 0.208 44 L C 2.444 179.293 176.870 -0.035 0.000 1.085 44 L CA 0.578 55.387 54.840 -0.052 0.000 0.755 44 L CB -0.363 41.681 42.059 -0.026 0.000 0.904 44 L HN 0.044 nan 8.230 nan 0.000 0.435 45 V N -0.116 119.786 119.914 -0.021 0.000 2.307 45 V HA -0.256 3.865 4.120 0.001 0.000 0.245 45 V C 2.365 178.446 176.094 -0.023 0.000 1.045 45 V CA 1.773 64.063 62.300 -0.016 0.000 1.024 45 V CB -0.446 31.373 31.823 -0.005 0.000 0.651 45 V HN 0.434 nan 8.190 nan 0.000 0.449 46 E N 0.263 120.446 120.200 -0.029 0.000 2.110 46 E HA -0.163 4.188 4.350 0.001 0.000 0.193 46 E C 2.269 178.843 176.600 -0.044 0.000 0.988 46 E CA 1.281 57.660 56.400 -0.034 0.000 0.804 46 E CB -0.426 29.251 29.700 -0.038 0.000 0.745 46 E HN 0.650 nan 8.360 nan 0.000 0.458 47 G N 0.456 109.220 108.800 -0.060 0.000 2.464 47 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 47 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 47 G C 1.701 176.572 174.900 -0.048 0.000 1.138 47 G CA 1.281 46.338 45.100 -0.071 0.000 0.793 47 G HN 0.368 nan 8.290 nan 0.000 0.539 48 T N -2.514 112.018 114.554 -0.036 0.000 3.037 48 T HA 0.193 4.543 4.350 0.001 0.000 0.251 48 T C 1.272 175.961 174.700 -0.018 0.000 1.079 48 T CA 0.641 62.727 62.100 -0.023 0.000 1.067 48 T CB -0.008 68.850 68.868 -0.016 0.000 0.948 48 T HN 0.317 nan 8.240 nan 0.000 0.496 49 K N 0.798 121.187 120.400 -0.019 0.000 3.130 49 K HA -0.126 4.194 4.320 0.001 0.000 0.282 49 K C -0.342 176.252 176.600 -0.011 0.000 1.145 49 K CA 0.239 56.518 56.287 -0.014 0.000 0.831 49 K CB -2.169 30.323 32.500 -0.013 0.000 1.226 49 K HN 0.494 nan 8.250 nan 0.000 0.478 50 L N 0.861 122.077 121.223 -0.011 0.000 2.418 50 L HA 0.294 4.634 4.340 0.001 0.000 0.265 50 L C -1.788 175.078 176.870 -0.007 0.000 1.143 50 L CA -2.180 52.655 54.840 -0.008 0.000 0.809 50 L CB 0.339 42.393 42.059 -0.008 0.000 1.124 50 L HN -0.194 nan 8.230 nan 0.000 0.456 51 P HA 0.014 nan 4.420 nan 0.000 0.268 51 P C 0.135 177.434 177.300 -0.002 0.000 1.205 51 P CA -0.190 62.908 63.100 -0.003 0.000 0.771 51 P CB 0.621 32.320 31.700 -0.002 0.000 0.858 52 K N 1.826 122.227 120.400 0.001 0.000 2.074 52 K HA -0.198 4.122 4.320 0.001 0.000 0.209 52 K C 1.610 178.213 176.600 0.004 0.000 1.048 52 K CA 2.408 58.698 56.287 0.004 0.000 0.926 52 K CB -0.601 31.904 32.500 0.009 0.000 0.713 52 K HN 0.627 nan 8.250 nan 0.000 0.444 53 T N -1.875 112.681 114.554 0.004 0.000 2.788 53 T HA -0.116 4.235 4.350 0.001 0.000 0.268 53 T C 1.914 176.614 174.700 0.000 0.000 1.044 53 T CA 1.909 64.011 62.100 0.004 0.000 1.139 53 T CB -0.699 68.171 68.868 0.005 0.000 0.867 53 T HN 0.168 nan 8.240 nan 0.000 0.454 54 T N 1.841 116.394 114.554 -0.002 0.000 2.737 54 T HA -0.027 4.323 4.350 0.001 0.000 0.265 54 T C 2.170 176.863 174.700 -0.010 0.000 1.038 54 T CA 1.309 63.406 62.100 -0.005 0.000 1.144 54 T CB -0.626 68.240 68.868 -0.005 0.000 0.866 54 T HN 0.274 nan 8.240 nan 0.000 0.434 55 V N 1.441 121.348 119.914 -0.012 0.000 2.343 55 V HA -0.158 3.962 4.120 0.001 0.000 0.247 55 V C 2.695 178.769 176.094 -0.033 0.000 1.051 55 V CA 1.323 63.609 62.300 -0.022 0.000 1.036 55 V CB -0.837 30.974 31.823 -0.021 0.000 0.654 55 V HN 0.308 nan 8.190 nan 0.000 0.451 56 V N 0.311 120.215 119.914 -0.016 0.000 2.287 56 V HA -0.321 3.800 4.120 0.001 0.000 0.248 56 V C 2.586 178.671 176.094 -0.015 0.000 1.053 56 V CA 2.602 64.897 62.300 -0.010 0.000 1.027 56 V CB -0.845 30.986 31.823 0.012 0.000 0.646 56 V HN 0.564 nan 8.190 nan 0.000 0.447 57 R N -0.058 120.437 120.500 -0.010 0.000 2.081 57 R HA -0.135 4.205 4.340 0.001 0.000 0.235 57 R C 2.244 178.534 176.300 -0.017 0.000 1.131 57 R CA 1.712 57.807 56.100 -0.008 0.000 0.960 57 R CB -0.316 29.981 30.300 -0.004 0.000 0.856 57 R HN 0.465 nan 8.270 nan 0.000 0.436 58 L N 0.062 121.271 121.223 -0.025 0.000 2.056 58 L HA -0.110 4.230 4.340 0.001 0.000 0.207 58 L C 2.440 179.279 176.870 -0.051 0.000 1.078 58 L CA 0.699 55.522 54.840 -0.030 0.000 0.749 58 L CB -0.289 41.754 42.059 -0.025 0.000 0.901 58 L HN 0.071 nan 8.230 nan 0.000 0.433 59 V N 0.151 120.014 119.914 -0.086 0.000 2.343 59 V HA -0.299 3.822 4.120 0.001 0.000 0.247 59 V C 2.783 178.818 176.094 -0.098 0.000 1.051 59 V CA 1.735 63.938 62.300 -0.162 0.000 1.036 59 V CB -0.832 30.801 31.823 -0.316 0.000 0.654 59 V HN 0.477 nan 8.190 nan 0.000 0.451 60 A N -0.599 122.194 122.820 -0.044 0.000 1.873 60 A HA -0.191 4.130 4.320 0.001 0.000 0.218 60 A C 1.728 179.311 177.584 -0.002 0.000 1.193 60 A CA 2.202 54.237 52.037 -0.003 0.000 0.629 60 A CB -0.929 18.076 19.000 0.008 0.000 0.826 60 A HN 0.519 nan 8.150 nan 0.000 0.447 64 A N 0.453 123.287 122.820 0.023 0.000 1.978 64 A HA -0.190 4.130 4.320 0.001 0.000 0.220 64 A C 1.811 179.404 177.584 0.014 0.000 1.170 64 A CA 2.481 54.530 52.037 0.019 0.000 0.636 64 A CB -0.406 18.604 19.000 0.016 0.000 0.810 64 A HN 0.518 nan 8.150 nan 0.000 0.448 65 R N -0.833 119.675 120.500 0.014 0.000 2.334 65 R HA 0.198 4.538 4.340 0.001 0.000 0.216 65 R C 0.516 176.824 176.300 0.013 0.000 0.905 65 R CA 0.848 56.957 56.100 0.015 0.000 1.064 65 R CB -0.440 29.874 30.300 0.024 0.000 1.046 65 R HN 0.326 nan 8.270 nan 0.000 0.508 66 S N -1.943 113.764 115.700 0.012 0.000 3.382 66 S HA -0.147 4.324 4.470 0.001 0.000 0.293 66 S C 0.933 175.537 174.600 0.007 0.000 1.262 66 S CA 0.741 58.946 58.200 0.008 0.000 0.969 66 S CB -1.748 61.449 63.200 -0.005 0.000 1.136 66 S HN 0.202 nan 8.310 nan 0.000 0.635 67 V N -0.160 119.759 119.914 0.009 0.000 2.548 67 V HA 0.095 4.216 4.120 0.001 0.000 0.249 67 V C 0.987 177.042 176.094 -0.065 0.000 1.055 67 V CA 1.567 63.866 62.300 -0.002 0.000 1.065 67 V CB -0.150 31.676 31.823 0.005 0.000 0.681 67 V HN 0.486 nan 8.190 nan 0.000 0.462 68 L N -1.233 119.961 121.223 -0.049 0.000 2.333 68 L HA 0.555 4.896 4.340 0.001 0.000 0.263 68 L C -0.486 176.418 176.870 0.057 0.000 1.014 68 L CA -0.281 54.530 54.840 -0.047 0.000 0.820 68 L CB 2.363 44.388 42.059 -0.056 0.000 1.352 68 L HN -0.068 nan 8.230 nan 0.000 0.421 69 T N 0.091 114.715 114.554 0.116 0.000 2.848 69 T HA 0.216 4.566 4.350 0.001 0.000 0.285 69 T C -0.488 174.321 174.700 0.181 0.000 0.995 69 T CA -0.367 61.810 62.100 0.128 0.000 0.970 69 T CB 1.809 70.714 68.868 0.061 0.000 0.976 69 T HN 0.473 nan 8.240 nan 0.000 0.441 70 S N 2.656 118.431 115.700 0.126 0.000 2.474 70 S HA 0.407 4.877 4.470 0.001 0.000 0.276 70 S C 0.176 174.696 174.600 -0.134 0.000 1.227 70 S CA -0.611 57.515 58.200 -0.124 0.000 1.050 70 S CB 0.079 63.259 63.200 -0.033 0.000 0.939 70 S HN 0.486 nan 8.310 nan 0.000 0.490 71 R N 2.519 122.898 120.500 -0.202 0.000 2.691 71 R HA 0.610 4.951 4.340 0.001 0.000 0.259 71 R C 1.396 177.631 176.300 -0.109 0.000 1.048 71 R CA -0.259 55.778 56.100 -0.105 0.000 1.086 71 R CB 0.404 30.665 30.300 -0.065 0.000 1.166 71 R HN 0.652 nan 8.270 nan 0.000 0.526 72 A N 1.078 123.860 122.820 -0.063 0.000 1.933 72 A HA -0.179 4.142 4.320 0.001 0.000 0.218 72 A C 1.140 178.691 177.584 -0.054 0.000 1.175 72 A CA 1.880 53.886 52.037 -0.051 0.000 0.628 72 A CB -0.696 18.286 19.000 -0.031 0.000 0.814 72 A HN 0.884 nan 8.150 nan 0.000 0.444 73 D N -1.484 118.886 120.400 -0.051 0.000 2.368 73 D HA 0.262 4.902 4.640 0.001 0.000 0.250 73 D C 1.141 177.403 176.300 -0.063 0.000 1.142 73 D CA 0.959 54.932 54.000 -0.044 0.000 0.925 73 D CB -0.905 39.879 40.800 -0.027 0.000 0.896 73 D HN 0.747 nan 8.370 nan 0.000 0.525 74 G N -0.421 108.316 108.800 -0.104 0.000 2.234 74 G HA2 -0.334 3.627 3.960 0.001 0.000 0.260 74 G HA3 -0.334 3.627 3.960 0.001 0.000 0.260 74 G C 0.548 175.306 174.900 -0.238 0.000 0.987 74 G CA 0.673 45.689 45.100 -0.140 0.000 0.625 74 G HN 0.922 nan 8.290 nan 0.000 0.532 75 S N -0.637 114.947 115.700 -0.194 0.000 2.681 75 S HA 0.776 5.246 4.470 0.001 0.000 0.270 75 S C -0.277 174.121 174.600 -0.337 0.000 1.209 75 S CA -0.554 57.553 58.200 -0.155 0.000 0.988 75 S CB 1.421 64.620 63.200 -0.003 0.000 1.006 75 S HN 0.527 nan 8.310 nan 0.000 0.558 76 Y N 0.331 120.723 120.300 0.153 0.000 2.446 76 Y HA 0.575 5.125 4.550 0.001 0.000 0.345 76 Y C 0.773 176.854 175.900 0.303 0.000 0.984 76 Y CA -0.541 57.679 58.100 0.200 0.000 1.058 76 Y CB 2.257 40.873 38.460 0.261 0.000 1.220 76 Y HN 0.997 nan 8.280 nan 0.000 0.455 77 S N 1.816 117.699 115.700 0.304 0.000 2.766 77 S HA 0.691 5.161 4.470 0.001 0.000 0.307 77 S C -0.771 173.797 174.600 -0.053 0.000 1.121 77 S CA -1.046 57.289 58.200 0.225 0.000 0.980 77 S CB 0.857 64.133 63.200 0.127 0.000 1.159 77 S HN 0.582 nan 8.310 nan 0.000 0.546 78 L N 1.258 122.365 121.223 -0.194 0.000 2.461 78 L HA 0.450 4.791 4.340 0.001 0.000 0.272 78 L C 1.099 177.916 176.870 -0.088 0.000 1.197 78 L CA -0.137 54.542 54.840 -0.268 0.000 0.836 78 L CB 0.090 42.036 42.059 -0.188 0.000 1.105 78 L HN 0.993 nan 8.230 nan 0.000 0.477 79 G N 1.754 110.514 108.800 -0.067 0.000 2.601 79 G HA2 0.441 4.401 3.960 0.001 0.000 0.317 79 G HA3 0.441 4.401 3.960 0.001 0.000 0.317 79 G C -2.138 172.758 174.900 -0.007 0.000 1.246 79 G CA -0.961 44.130 45.100 -0.016 0.000 1.012 79 G HN 0.430 nan 8.290 nan 0.000 0.494 80 P HA -0.015 nan 4.420 nan 0.000 0.222 80 P C 0.751 178.026 177.300 -0.042 0.000 1.147 80 P CA 0.583 63.671 63.100 -0.021 0.000 0.790 80 P CB 0.223 31.908 31.700 -0.025 0.000 0.780 84 R N 0.383 120.701 120.500 -0.303 0.000 2.280 84 R HA -0.059 4.282 4.340 0.001 0.000 0.207 84 R C 0.840 176.809 176.300 -0.550 0.000 1.043 84 R CA 0.777 56.574 56.100 -0.505 0.000 1.006 84 R CB -0.114 29.727 30.300 -0.764 0.000 0.885 84 R HN 0.435 nan 8.270 nan 0.000 0.467 85 W N 0.621 121.924 121.300 0.005 0.000 3.220 85 W HA 0.213 4.873 4.660 0.001 0.000 0.328 85 W C 1.475 178.005 176.519 0.018 0.000 1.205 85 W CA -0.786 56.567 57.345 0.012 0.000 1.773 85 W CB 0.202 29.669 29.460 0.013 0.000 1.086 85 W HN -0.082 nan 8.180 nan 0.000 0.622 86 V N 1.057 121.055 119.914 0.139 0.000 2.287 86 V HA -0.320 3.800 4.120 0.001 0.000 0.248 86 V C 2.643 178.787 176.094 0.083 0.000 1.053 86 V CA 2.200 64.560 62.300 0.099 0.000 1.027 86 V CB -0.658 31.195 31.823 0.050 0.000 0.646 86 V HN 0.114 nan 8.190 nan 0.000 0.447 87 R N -0.358 120.174 120.500 0.055 0.000 2.073 87 R HA -0.173 4.168 4.340 0.001 0.000 0.234 87 R C 2.336 178.684 176.300 0.079 0.000 1.134 87 R CA 1.937 58.066 56.100 0.050 0.000 0.952 87 R CB -0.404 29.909 30.300 0.022 0.000 0.850 87 R HN 0.452 nan 8.270 nan 0.000 0.433 88 L N 0.947 122.232 121.223 0.105 0.000 2.012 88 L HA -0.117 4.224 4.340 0.001 0.000 0.210 88 L C 2.299 179.251 176.870 0.137 0.000 1.073 88 L CA 2.331 57.248 54.840 0.129 0.000 0.748 88 L CB -0.865 41.308 42.059 0.189 0.000 0.891 88 L HN 0.237 nan 8.230 nan 0.000 0.431 89 A N -0.342 122.573 122.820 0.158 0.000 1.908 89 A HA -0.124 4.196 4.320 0.001 0.000 0.218 89 A C 2.361 180.051 177.584 0.177 0.000 1.181 89 A CA 1.849 53.983 52.037 0.161 0.000 0.627 89 A CB -1.717 17.377 19.000 0.157 0.000 0.818 89 A HN 0.584 nan 8.150 nan 0.000 0.445 90 G N -0.726 108.156 108.800 0.136 0.000 2.421 90 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 90 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 90 G C 1.753 176.745 174.900 0.153 0.000 1.171 90 G CA 0.891 46.065 45.100 0.124 0.000 0.775 90 G HN 0.581 nan 8.290 nan 0.000 0.543 91 R N -0.036 120.536 120.500 0.121 0.000 2.148 91 R HA -0.010 4.331 4.340 0.001 0.000 0.227 91 R C 2.485 178.853 176.300 0.114 0.000 1.103 91 R CA 1.572 57.735 56.100 0.105 0.000 0.983 91 R CB -0.190 30.156 30.300 0.076 0.000 0.874 91 R HN 0.517 nan 8.270 nan 0.000 0.451 92 T N -3.971 110.659 114.554 0.127 0.000 3.054 92 T HA 0.012 4.363 4.350 0.001 0.000 0.255 92 T C 0.107 174.864 174.700 0.096 0.000 1.035 92 T CA -0.648 61.505 62.100 0.088 0.000 0.941 92 T CB -0.103 68.802 68.868 0.061 0.000 1.026 92 T HN 0.242 nan 8.240 nan 0.000 0.533 93 W N 2.611 123.922 121.300 0.019 0.000 2.257 93 W HA 0.480 5.140 4.660 0.001 0.000 0.337 93 W C -0.240 176.285 176.519 0.010 0.000 1.321 93 W CA 0.157 57.512 57.345 0.017 0.000 1.267 93 W CB 0.145 29.617 29.460 0.021 0.000 1.187 93 W HN 0.381 nan 8.180 nan 0.000 0.565 94 A N 7.044 129.162 122.820 -1.169 0.000 2.572 94 A HA 0.682 5.002 4.320 0.001 0.000 0.295 94 A C -2.677 173.951 177.584 -1.593 0.000 1.072 94 A CA -1.592 49.744 52.037 -1.168 0.000 0.691 94 A CB 1.099 19.796 19.000 -0.506 0.000 1.291 94 A HN 0.446 nan 8.150 nan 0.000 0.404 95 P HA 0.388 nan 4.420 nan 0.000 0.271 95 P C -2.571 174.526 177.300 -0.339 0.000 1.233 95 P CA -0.908 61.852 63.100 -0.567 0.000 0.789 95 P CB -0.557 31.022 31.700 -0.202 0.000 0.951 96 P HA -0.056 nan 4.420 nan 0.000 0.265 96 P C 1.011 178.244 177.300 -0.111 0.000 1.187 96 P CA 0.212 63.239 63.100 -0.121 0.000 0.766 96 P CB 0.240 31.907 31.700 -0.056 0.000 0.820 97 E N 2.581 122.721 120.200 -0.100 0.000 2.160 97 E HA -0.271 4.079 4.350 0.001 0.000 0.195 97 E C 0.913 177.477 176.600 -0.059 0.000 0.991 97 E CA 1.389 57.739 56.400 -0.083 0.000 0.810 97 E CB -0.257 29.400 29.700 -0.072 0.000 0.742 97 E HN 0.491 nan 8.360 nan 0.000 0.466 98 E N 0.332 120.503 120.200 -0.048 0.000 2.150 98 E HA -0.124 4.227 4.350 0.001 0.000 0.193 98 E C 2.182 178.763 176.600 -0.031 0.000 0.985 98 E CA 1.130 57.509 56.400 -0.035 0.000 0.814 98 E CB 0.193 29.878 29.700 -0.026 0.000 0.752 98 E HN 0.199 nan 8.360 nan 0.000 0.466 99 V N 0.672 120.567 119.914 -0.032 0.000 2.379 99 V HA -0.203 3.917 4.120 0.001 0.000 0.245 99 V C 2.314 178.392 176.094 -0.027 0.000 1.044 99 V CA 1.122 63.410 62.300 -0.019 0.000 1.036 99 V CB -0.184 31.636 31.823 -0.005 0.000 0.664 99 V HN 0.123 nan 8.190 nan 0.000 0.453 100 V N 0.346 120.232 119.914 -0.047 0.000 2.332 100 V HA -0.288 3.832 4.120 0.001 0.000 0.248 100 V C 2.305 178.376 176.094 -0.039 0.000 1.055 100 V CA 2.219 64.491 62.300 -0.047 0.000 1.038 100 V CB -0.818 30.965 31.823 -0.066 0.000 0.651 100 V HN 0.549 nan 8.190 nan 0.000 0.450 101 D N 0.080 120.456 120.400 -0.039 0.000 2.116 101 D HA -0.096 4.544 4.640 0.001 0.000 0.193 101 D C 1.139 177.419 176.300 -0.033 0.000 0.998 101 D CA 1.041 55.021 54.000 -0.035 0.000 0.836 101 D CB -0.283 40.498 40.800 -0.033 0.000 0.951 101 D HN 0.386 nan 8.370 nan 0.000 0.449 105 Q N 1.326 121.100 119.800 -0.043 0.000 2.084 105 Q HA -0.063 4.277 4.340 0.001 0.000 0.202 105 Q C 1.847 177.812 176.000 -0.059 0.000 0.978 105 Q CA 1.860 57.635 55.803 -0.046 0.000 0.844 105 Q CB -0.203 28.510 28.738 -0.042 0.000 0.898 105 Q HN 0.334 nan 8.270 nan 0.000 0.426 106 L N -0.128 121.057 121.223 -0.065 0.000 2.012 106 L HA -0.150 4.191 4.340 0.001 0.000 0.210 106 L C 2.301 179.109 176.870 -0.103 0.000 1.073 106 L CA 2.404 57.192 54.840 -0.087 0.000 0.748 106 L CB -1.333 40.676 42.059 -0.083 0.000 0.891 106 L HN 0.308 nan 8.230 nan 0.000 0.431 107 S N -0.959 114.692 115.700 -0.083 0.000 2.359 107 S HA -0.191 4.280 4.470 0.001 0.000 0.224 107 S C 2.144 176.695 174.600 -0.082 0.000 1.035 107 S CA 1.309 59.457 58.200 -0.085 0.000 1.018 107 S CB -0.485 62.681 63.200 -0.058 0.000 0.876 107 S HN 0.671 nan 8.310 nan 0.000 0.448 108 A N 1.098 123.880 122.820 -0.064 0.000 1.902 108 A HA -0.106 4.214 4.320 0.001 0.000 0.217 108 A C 1.889 179.436 177.584 -0.062 0.000 1.181 108 A CA 1.950 53.955 52.037 -0.054 0.000 0.623 108 A CB -0.815 18.159 19.000 -0.044 0.000 0.818 108 A HN 0.543 nan 8.150 nan 0.000 0.443 109 D N -0.936 119.420 120.400 -0.074 0.000 2.183 109 D HA -0.065 4.575 4.640 0.001 0.000 0.203 109 D C 2.171 178.420 176.300 -0.086 0.000 0.969 109 D CA 1.927 55.885 54.000 -0.071 0.000 0.842 109 D CB -0.202 40.557 40.800 -0.070 0.000 0.957 109 D HN 0.635 nan 8.370 nan 0.000 0.484 110 T N -4.224 110.235 114.554 -0.159 0.000 3.015 110 T HA 0.326 4.676 4.350 0.001 0.000 0.250 110 T C 1.740 176.310 174.700 -0.216 0.000 1.057 110 T CA 0.723 62.648 62.100 -0.293 0.000 1.066 110 T CB 0.703 69.164 68.868 -0.677 0.000 0.959 110 T HN 0.143 nan 8.240 nan 0.000 0.488 111 G N 1.294 110.010 108.800 -0.139 0.000 2.159 111 G HA2 -0.176 3.785 3.960 0.001 0.000 0.256 111 G HA3 -0.176 3.785 3.960 0.001 0.000 0.256 111 G C -0.250 174.605 174.900 -0.075 0.000 0.977 111 G CA 0.100 45.158 45.100 -0.070 0.000 0.652 111 G HN 0.608 nan 8.290 nan 0.000 0.531 112 E N 0.353 120.462 120.200 -0.152 0.000 2.221 112 E HA 0.539 4.890 4.350 0.001 0.000 0.268 112 E C 0.068 176.634 176.600 -0.056 0.000 0.933 112 E CA -0.505 55.840 56.400 -0.093 0.000 0.809 112 E CB 1.071 30.666 29.700 -0.174 0.000 1.190 112 E HN 0.076 nan 8.360 nan 0.000 0.406 113 T N 0.952 115.505 114.554 -0.001 0.000 2.888 113 T HA 0.181 4.531 4.350 0.001 0.000 0.301 113 T C 0.087 174.786 174.700 -0.000 0.000 1.001 113 T CA -0.130 61.969 62.100 -0.003 0.000 1.147 113 T CB 0.281 69.155 68.868 0.010 0.000 0.931 113 T HN 0.076 nan 8.240 nan 0.000 0.541 114 V N 5.856 125.760 119.914 -0.016 0.000 2.370 114 V HA 0.364 4.484 4.120 0.001 0.000 0.283 114 V C 0.055 176.140 176.094 -0.016 0.000 1.023 114 V CA -0.949 61.347 62.300 -0.006 0.000 0.857 114 V CB 1.287 33.097 31.823 -0.020 0.000 0.985 114 V HN 0.767 nan 8.190 nan 0.000 0.443 115 N N 4.203 122.898 118.700 -0.008 0.000 2.362 115 N HA 0.525 5.265 4.740 0.001 0.000 0.298 115 N C -0.987 174.488 175.510 -0.058 0.000 1.048 115 N CA -0.430 52.548 53.050 -0.120 0.000 0.858 115 N CB 2.856 41.177 38.487 -0.276 0.000 1.218 115 N HN 0.604 nan 8.380 nan 0.000 0.488 116 L N 3.002 124.177 121.223 -0.080 0.000 2.280 116 L HA 0.435 4.776 4.340 0.001 0.000 0.287 116 L C -1.275 175.587 176.870 -0.013 0.000 1.023 116 L CA -0.625 54.239 54.840 0.039 0.000 0.819 116 L CB 0.243 42.367 42.059 0.109 0.000 1.212 116 L HN 0.444 nan 8.230 nan 0.000 0.420 117 Y N 4.912 125.238 120.300 0.043 0.000 2.420 117 Y HA 0.584 5.134 4.550 0.001 0.000 0.334 117 Y C 0.394 176.292 175.900 -0.003 0.000 1.094 117 Y CA -0.520 57.590 58.100 0.018 0.000 1.126 117 Y CB 1.772 40.238 38.460 0.011 0.000 1.217 117 Y HN 0.471 nan 8.280 nan 0.000 0.462 118 I N -0.732 119.934 120.570 0.159 0.000 3.170 118 I HA 0.704 4.875 4.170 0.001 0.000 0.312 118 I C -0.855 175.302 176.117 0.067 0.000 1.085 118 I CA -1.526 59.811 61.300 0.062 0.000 0.999 118 I CB 2.174 40.142 38.000 -0.053 0.000 1.233 118 I HN 0.456 nan 8.210 nan 0.000 0.467 119 R N 1.607 122.120 120.500 0.023 0.000 2.407 119 R HA 0.474 4.814 4.340 0.001 0.000 0.303 119 R C -1.189 175.113 176.300 0.004 0.000 0.981 119 R CA -0.441 55.669 56.100 0.018 0.000 0.905 119 R CB 1.214 31.518 30.300 0.007 0.000 1.099 119 R HN 0.749 nan 8.270 nan 0.000 0.459 120 Q N 2.907 122.714 119.800 0.012 0.000 2.337 120 Q HA 0.258 4.599 4.340 0.001 0.000 0.264 120 Q C -0.010 175.997 176.000 0.011 0.000 1.007 120 Q CA -0.031 55.774 55.803 0.003 0.000 0.727 120 Q CB 2.150 30.889 28.738 0.001 0.000 1.256 120 Q HN 1.065 nan 8.270 nan 0.000 0.467 121 G N 1.942 110.747 108.800 0.008 0.000 2.583 121 G HA2 -0.333 3.627 3.960 0.001 0.000 0.292 121 G HA3 -0.333 3.627 3.960 0.001 0.000 0.292 121 G C 0.227 175.141 174.900 0.023 0.000 1.203 121 G CA 0.040 45.148 45.100 0.014 0.000 0.987 121 G HN 0.578 nan 8.290 nan 0.000 0.554 122 L N 1.644 122.887 121.223 0.033 0.000 2.851 122 L HA 0.459 4.800 4.340 0.001 0.000 0.237 122 L C 0.508 177.409 176.870 0.053 0.000 1.257 122 L CA 0.027 54.898 54.840 0.050 0.000 1.061 122 L CB -0.113 41.988 42.059 0.071 0.000 1.372 122 L HN 0.321 nan 8.230 nan 0.000 0.493 123 S N 0.069 115.791 115.700 0.036 0.000 2.632 123 S HA 0.669 5.139 4.470 0.001 0.000 0.289 123 S C -0.478 174.146 174.600 0.040 0.000 1.115 123 S CA -0.847 57.374 58.200 0.035 0.000 0.889 123 S CB 2.316 65.536 63.200 0.034 0.000 1.116 123 S HN 0.365 nan 8.310 nan 0.000 0.486 124 R N -0.328 120.209 120.500 0.061 0.000 2.664 124 R HA 0.857 5.198 4.340 0.001 0.000 0.286 124 R C -1.698 174.759 176.300 0.262 0.000 0.967 124 R CA -0.720 55.450 56.100 0.117 0.000 0.933 124 R CB 0.952 31.229 30.300 -0.037 0.000 1.146 124 R HN 0.332 nan 8.270 nan 0.000 0.468 125 V N 2.724 122.824 119.914 0.310 0.000 2.686 125 V HA 0.244 4.365 4.120 0.001 0.000 0.306 125 V C -0.342 175.827 176.094 0.125 0.000 1.065 125 V CA -1.055 61.372 62.300 0.213 0.000 0.894 125 V CB 2.020 33.899 31.823 0.094 0.000 1.004 125 V HN 0.631 nan 8.190 nan 0.000 0.424 126 V N 5.452 125.327 119.914 -0.066 0.000 2.455 126 V HA 0.152 4.273 4.120 0.001 0.000 0.273 126 V C 0.999 177.041 176.094 -0.087 0.000 1.045 126 V CA 0.524 62.640 62.300 -0.308 0.000 0.976 126 V CB 1.355 32.923 31.823 -0.425 0.000 0.993 126 V HN 0.874 nan 8.190 nan 0.000 0.475 127 V N 1.882 121.774 119.914 -0.036 0.000 3.645 127 V HA 0.776 4.897 4.120 0.001 0.000 0.275 127 V C 0.532 176.769 176.094 0.239 0.000 1.356 127 V CA 0.611 62.967 62.300 0.093 0.000 1.051 127 V CB 0.168 31.991 31.823 0.000 0.000 0.828 127 V HN 0.869 nan 8.190 nan 0.000 0.441 128 A N 0.024 122.927 122.820 0.139 0.000 2.594 128 A HA 0.824 5.144 4.320 0.001 0.000 0.295 128 A C -1.151 176.435 177.584 0.004 0.000 1.071 128 A CA -0.499 51.598 52.037 0.099 0.000 0.685 128 A CB 2.113 21.198 19.000 0.141 0.000 1.285 128 A HN 0.392 nan 8.150 nan 0.000 0.405 129 Q N 0.136 119.928 119.800 -0.012 0.000 2.320 129 Q HA 0.568 4.909 4.340 0.001 0.000 0.272 129 Q C -2.067 173.917 176.000 -0.027 0.000 1.023 129 Q CA -0.491 55.289 55.803 -0.038 0.000 0.855 129 Q CB 2.188 30.895 28.738 -0.052 0.000 1.367 129 Q HN 0.879 nan 8.270 nan 0.000 0.406 130 C N 3.427 122.710 119.300 -0.028 0.000 2.321 130 C HA 0.420 4.880 4.460 0.001 0.000 0.323 130 C C -0.315 174.659 174.990 -0.026 0.000 1.191 130 C CA -0.576 58.426 59.018 -0.027 0.000 1.455 130 C CB 0.646 28.368 27.740 -0.029 0.000 2.083 130 C HN 0.804 nan 8.230 nan 0.000 0.442 131 E N 1.726 121.913 120.200 -0.022 0.000 2.366 131 E HA 0.325 4.676 4.350 0.001 0.000 0.266 131 E C 0.463 177.052 176.600 -0.018 0.000 1.051 131 E CA 0.011 56.401 56.400 -0.016 0.000 0.884 131 E CB 1.084 30.778 29.700 -0.011 0.000 1.006 131 E HN 0.810 nan 8.360 nan 0.000 0.417 132 S N 0.553 116.244 115.700 -0.015 0.000 2.661 132 S HA 0.087 4.557 4.470 0.001 0.000 0.265 132 S C 1.022 175.617 174.600 -0.008 0.000 1.225 132 S CA -0.080 58.110 58.200 -0.017 0.000 0.986 132 S CB 1.166 64.354 63.200 -0.020 0.000 1.008 132 S HN 0.632 nan 8.310 nan 0.000 0.565 133 T N -2.289 112.261 114.554 -0.007 0.000 3.122 133 T HA 0.490 4.840 4.350 0.001 0.000 0.250 133 T C 0.621 175.324 174.700 0.005 0.000 1.067 133 T CA 0.010 62.109 62.100 -0.002 0.000 0.966 133 T CB -0.618 68.247 68.868 -0.005 0.000 1.002 133 T HN 0.953 nan 8.240 nan 0.000 0.542 134 A N 2.016 124.842 122.820 0.010 0.000 2.445 134 A HA 0.470 4.790 4.320 0.001 0.000 0.242 134 A C 1.802 179.398 177.584 0.022 0.000 1.075 134 A CA 0.147 52.196 52.037 0.019 0.000 0.777 134 A CB 0.224 19.242 19.000 0.031 0.000 1.013 134 A HN 0.512 nan 8.150 nan 0.000 0.493 135 T N -0.613 113.954 114.554 0.023 0.000 2.951 135 T HA 0.047 4.397 4.350 0.001 0.000 0.268 135 T C 0.438 175.154 174.700 0.027 0.000 1.073 135 T CA 1.149 63.262 62.100 0.022 0.000 1.134 135 T CB -0.349 68.531 68.868 0.019 0.000 0.884 135 T HN 0.332 nan 8.240 nan 0.000 0.479 136 V N 3.661 123.597 119.914 0.036 0.000 2.347 136 V HA 0.649 4.769 4.120 0.001 0.000 0.280 136 V C 0.016 176.144 176.094 0.056 0.000 1.021 136 V CA -1.057 61.270 62.300 0.044 0.000 0.847 136 V CB 0.588 32.440 31.823 0.049 0.000 0.990 136 V HN 0.705 nan 8.190 nan 0.000 0.444 137 R N 2.330 122.860 120.500 0.051 0.000 2.766 137 R HA 0.657 4.998 4.340 0.001 0.000 0.270 137 R C -0.695 175.634 176.300 0.049 0.000 1.035 137 R CA -0.706 55.430 56.100 0.059 0.000 0.911 137 R CB 1.565 31.891 30.300 0.042 0.000 1.243 137 R HN 0.473 nan 8.270 nan 0.000 0.460 138 S N 0.093 115.824 115.700 0.052 0.000 2.528 138 S HA 0.197 4.667 4.470 0.001 0.000 0.277 138 S C -0.033 174.572 174.600 0.007 0.000 1.297 138 S CA -0.391 57.824 58.200 0.026 0.000 1.052 138 S CB 1.065 64.283 63.200 0.029 0.000 0.917 138 S HN 0.548 nan 8.310 nan 0.000 0.492 139 V N 7.463 127.375 119.914 -0.004 0.000 2.841 139 V HA 0.384 4.505 4.120 0.001 0.000 0.363 139 V C -0.289 175.797 176.094 -0.015 0.000 1.330 139 V CA -0.659 61.637 62.300 -0.005 0.000 1.207 139 V CB -0.227 31.601 31.823 0.008 0.000 1.318 139 V HN 0.902 nan 8.190 nan 0.000 0.603 140 I N 4.814 125.355 120.570 -0.049 0.000 2.821 140 I HA 0.114 4.284 4.170 0.001 0.000 0.294 140 I C -1.635 174.473 176.117 -0.016 0.000 1.210 140 I CA -0.455 60.797 61.300 -0.079 0.000 1.430 140 I CB 0.595 38.484 38.000 -0.186 0.000 1.356 140 I HN 0.322 nan 8.210 nan 0.000 0.563 141 P HA 0.148 nan 4.420 nan 0.000 0.271 141 P C -0.553 176.790 177.300 0.071 0.000 1.218 141 P CA -0.487 62.660 63.100 0.078 0.000 0.780 141 P CB 0.760 32.529 31.700 0.116 0.000 0.901 142 L N 1.963 123.207 121.223 0.035 0.000 2.426 142 L HA 0.322 4.662 4.340 0.001 0.000 0.271 142 L C 1.811 178.711 176.870 0.050 0.000 1.169 142 L CA 1.434 56.289 54.840 0.026 0.000 0.836 142 L CB -0.597 41.476 42.059 0.023 0.000 1.112 142 L HN 0.821 nan 8.230 nan 0.000 0.465 143 G N 2.267 111.097 108.800 0.050 0.000 2.155 143 G HA2 -0.220 3.740 3.960 0.001 0.000 0.257 143 G HA3 -0.220 3.740 3.960 0.001 0.000 0.257 143 G C 0.018 174.950 174.900 0.052 0.000 0.983 143 G CA 0.107 45.237 45.100 0.050 0.000 0.676 143 G HN 0.421 nan 8.290 nan 0.000 0.528 144 V N 2.806 122.772 119.914 0.086 0.000 2.370 144 V HA 0.482 4.602 4.120 0.001 0.000 0.279 144 V C -1.510 174.611 176.094 0.045 0.000 1.029 144 V CA -1.591 60.733 62.300 0.040 0.000 0.870 144 V CB 1.762 33.618 31.823 0.054 0.000 0.984 144 V HN 0.196 nan 8.190 nan 0.000 0.451 145 P HA 0.285 nan 4.420 nan 0.000 0.276 145 P C -1.381 175.823 177.300 -0.160 0.000 1.235 145 P CA 0.048 63.138 63.100 -0.016 0.000 0.772 145 P CB 0.438 32.119 31.700 -0.031 0.000 0.871 146 Y N 3.317 123.622 120.300 0.008 0.000 2.598 146 Y HA 0.440 4.991 4.550 0.001 0.000 0.340 146 Y C -1.716 174.114 175.900 -0.117 0.000 1.038 146 Y CA -2.455 55.616 58.100 -0.049 0.000 1.100 146 Y CB 1.569 40.005 38.460 -0.040 0.000 1.281 146 Y HN 0.300 nan 8.280 nan 0.000 0.488 147 P HA 0.102 nan 4.420 nan 0.000 0.272 147 P C 0.001 177.124 177.300 -0.296 0.000 1.240 147 P CA 0.093 63.026 63.100 -0.278 0.000 0.791 147 P CB 1.207 32.393 31.700 -0.856 0.000 0.978 148 L N -0.082 121.041 121.223 -0.167 0.000 2.607 148 L HA 0.151 4.492 4.340 0.001 0.000 0.228 148 L C 1.956 178.818 176.870 -0.014 0.000 1.123 148 L CA 0.075 54.863 54.840 -0.087 0.000 0.890 148 L CB -0.382 41.685 42.059 0.014 0.000 1.103 148 L HN 0.553 nan 8.230 nan 0.000 0.468 149 W N -0.045 121.318 121.300 0.106 0.000 3.003 149 W HA 0.445 5.106 4.660 0.001 0.000 0.257 149 W C 0.256 176.915 176.519 0.234 0.000 1.308 149 W CA 0.018 57.494 57.345 0.219 0.000 1.529 149 W CB -0.269 29.397 29.460 0.344 0.000 1.115 149 W HN 0.047 nan 8.180 nan 0.000 0.659 150 A N 1.446 124.146 122.820 -0.199 0.000 2.343 150 A HA 0.755 5.076 4.320 0.001 0.000 0.316 150 A C 0.202 177.683 177.584 -0.172 0.000 1.104 150 A CA 0.186 52.147 52.037 -0.127 0.000 0.768 150 A CB 0.750 19.511 19.000 -0.398 0.000 1.213 150 A HN 0.746 nan 8.150 nan 0.000 0.456 151 G N -0.271 108.476 108.800 -0.088 0.000 2.663 151 G HA2 0.387 4.347 3.960 0.001 0.000 0.686 151 G HA3 0.387 4.347 3.960 0.001 0.000 0.686 151 G C 0.710 175.530 174.900 -0.132 0.000 1.288 151 G CA 0.022 45.042 45.100 -0.133 0.000 0.836 151 G HN 2.006 nan 8.290 nan 0.000 0.584 152 A N -0.007 122.729 122.820 -0.139 0.000 1.872 152 A HA 0.425 4.745 4.320 0.001 0.000 0.214 152 A C 2.965 180.467 177.584 -0.136 0.000 1.187 152 A CA 3.245 55.215 52.037 -0.110 0.000 0.614 152 A CB -0.985 17.971 19.000 -0.073 0.000 0.826 152 A HN 2.510 nan 8.150 nan 0.000 0.442 153 A N -0.272 122.413 122.820 -0.225 0.000 1.883 153 A HA 0.063 4.383 4.320 0.001 0.000 0.217 153 A C 2.437 179.857 177.584 -0.272 0.000 1.186 153 A CA 2.095 53.943 52.037 -0.314 0.000 0.624 153 A CB -1.507 17.007 19.000 -0.810 0.000 0.822 153 A HN 0.763 nan 8.150 nan 0.000 0.444 154 G N -0.401 108.230 108.800 -0.281 0.000 2.446 154 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 154 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 154 G C 1.672 176.513 174.900 -0.097 0.000 1.168 154 G CA 1.203 46.196 45.100 -0.179 0.000 0.771 154 G HN 0.587 nan 8.290 nan 0.000 0.551 155 K N -0.302 120.049 120.400 -0.083 0.000 2.211 155 K HA 0.086 4.406 4.320 0.001 0.000 0.203 155 K C 2.346 178.910 176.600 -0.061 0.000 1.050 155 K CA 0.355 56.606 56.287 -0.059 0.000 0.945 155 K CB -0.063 32.404 32.500 -0.055 0.000 0.732 155 K HN 0.226 nan 8.250 nan 0.000 0.451 156 I N 1.116 121.646 120.570 -0.067 0.000 2.233 156 I HA -0.215 3.955 4.170 0.001 0.000 0.243 156 I C 2.126 178.226 176.117 -0.028 0.000 1.093 156 I CA 1.383 62.657 61.300 -0.043 0.000 1.380 156 I CB -0.789 37.196 38.000 -0.024 0.000 1.067 156 I HN 0.163 nan 8.210 nan 0.000 0.413 157 L N 0.132 121.333 121.223 -0.038 0.000 2.131 157 L HA -0.186 4.155 4.340 0.001 0.000 0.210 157 L C 2.363 179.224 176.870 -0.016 0.000 1.092 157 L CA 1.034 55.862 54.840 -0.020 0.000 0.759 157 L CB -0.488 41.553 42.059 -0.029 0.000 0.903 157 L HN 0.203 nan 8.230 nan 0.000 0.435 158 L N -0.618 120.590 121.223 -0.025 0.000 2.610 158 L HA -0.107 4.233 4.340 0.001 0.000 0.232 158 L C 2.212 179.071 176.870 -0.019 0.000 1.149 158 L CA 0.174 55.003 54.840 -0.019 0.000 0.872 158 L CB -0.200 41.846 42.059 -0.022 0.000 0.992 158 L HN 0.295 nan 8.230 nan 0.000 0.447 159 L N -0.172 121.040 121.223 -0.018 0.000 2.083 159 L HA -0.184 4.156 4.340 0.001 0.000 0.209 159 L C 2.569 179.437 176.870 -0.002 0.000 1.083 159 L CA 1.254 56.086 54.840 -0.014 0.000 0.752 159 L CB -0.503 41.549 42.059 -0.011 0.000 0.899 159 L HN 0.294 nan 8.230 nan 0.000 0.433 160 A N -0.728 122.094 122.820 0.004 0.000 2.251 160 A HA 0.411 4.731 4.320 0.001 0.000 0.209 160 A C 1.220 178.807 177.584 0.005 0.000 1.187 160 A CA 0.791 52.835 52.037 0.011 0.000 0.823 160 A CB -0.148 18.863 19.000 0.018 0.000 0.846 160 A HN 0.286 nan 8.150 nan 0.000 0.486 161 A N 0.145 122.964 122.820 -0.001 0.000 3.410 161 A HA 0.563 4.883 4.320 0.001 0.000 0.276 161 A C -1.711 175.869 177.584 -0.006 0.000 0.995 161 A CA -0.677 51.359 52.037 -0.002 0.000 0.934 161 A CB 0.459 19.460 19.000 0.001 0.000 1.191 161 A HN 0.135 nan 8.150 nan 0.000 0.511 162 P HA -0.170 nan 4.420 nan 0.000 0.223 162 P C 1.080 178.371 177.300 -0.014 0.000 1.151 162 P CA 1.161 64.251 63.100 -0.016 0.000 0.787 162 P CB 0.260 31.949 31.700 -0.017 0.000 0.788 163 E N 0.656 120.851 120.200 -0.009 0.000 2.418 163 E HA -0.093 4.257 4.350 0.001 0.000 0.197 163 E C 1.643 178.241 176.600 -0.003 0.000 1.026 163 E CA 0.667 57.063 56.400 -0.007 0.000 0.862 163 E CB -0.866 28.831 29.700 -0.004 0.000 0.799 163 E HN 0.332 nan 8.360 nan 0.000 0.518 164 L N 0.343 121.566 121.223 -0.001 0.000 2.585 164 L HA 0.218 4.558 4.340 0.001 0.000 0.226 164 L C 2.350 179.225 176.870 0.010 0.000 1.113 164 L CA -0.115 54.730 54.840 0.008 0.000 0.876 164 L CB -0.099 41.969 42.059 0.014 0.000 1.072 164 L HN 0.013 nan 8.230 nan 0.000 0.468 165 I N 0.330 120.896 120.570 -0.007 0.000 2.163 165 I HA -0.323 3.847 4.170 0.001 0.000 0.243 165 I C 2.089 178.194 176.117 -0.021 0.000 1.085 165 I CA 1.384 62.671 61.300 -0.022 0.000 1.347 165 I CB -0.169 37.800 38.000 -0.051 0.000 1.044 165 I HN 0.286 nan 8.210 nan 0.000 0.408 166 D N 0.881 121.269 120.400 -0.020 0.000 2.104 166 D HA -0.193 4.447 4.640 0.001 0.000 0.194 166 D C 1.786 178.094 176.300 0.014 0.000 0.994 166 D CA 1.388 55.380 54.000 -0.013 0.000 0.830 166 D CB -0.346 40.448 40.800 -0.011 0.000 0.959 166 D HN 0.329 nan 8.370 nan 0.000 0.452 167 D N -0.049 120.365 120.400 0.023 0.000 2.117 167 D HA -0.080 4.561 4.640 0.001 0.000 0.198 167 D C 2.327 178.669 176.300 0.070 0.000 0.982 167 D CA 0.305 54.328 54.000 0.038 0.000 0.828 167 D CB -0.300 40.520 40.800 0.033 0.000 0.967 167 D HN 0.061 nan 8.370 nan 0.000 0.464 168 V N 1.561 121.530 119.914 0.092 0.000 2.392 168 V HA -0.252 3.868 4.120 0.001 0.000 0.249 168 V C 2.501 178.723 176.094 0.213 0.000 1.059 168 V CA 1.862 64.267 62.300 0.176 0.000 1.051 168 V CB -0.696 31.226 31.823 0.165 0.000 0.658 168 V HN 0.189 nan 8.190 nan 0.000 0.455 169 A N -0.280 122.619 122.820 0.132 0.000 1.929 169 A HA 0.007 4.328 4.320 0.001 0.000 0.216 169 A C 2.362 180.038 177.584 0.152 0.000 1.176 169 A CA 1.662 53.806 52.037 0.178 0.000 0.628 169 A CB -0.608 18.392 19.000 -0.001 0.000 0.816 169 A HN 0.563 nan 8.150 nan 0.000 0.444 170 A N -0.558 122.302 122.820 0.067 0.000 2.067 170 A HA 0.131 4.451 4.320 0.001 0.000 0.219 170 A C 1.804 179.367 177.584 -0.034 0.000 1.158 170 A CA 1.850 53.898 52.037 0.017 0.000 0.661 170 A CB -1.177 17.833 19.000 0.016 0.000 0.801 170 A HN 0.658 nan 8.150 nan 0.000 0.452 171 D N -0.174 120.216 120.400 -0.016 0.000 2.317 171 D HA 0.192 4.832 4.640 0.001 0.000 0.211 171 D C 1.484 177.604 176.300 -0.300 0.000 0.966 171 D CA 0.912 54.892 54.000 -0.033 0.000 0.876 171 D CB -0.514 40.373 40.800 0.144 0.000 0.927 171 D HN 0.699 nan 8.370 nan 0.000 0.519 172 S N 0.319 115.641 115.700 -0.630 0.000 2.608 172 S HA 0.325 4.796 4.470 0.001 0.000 0.261 172 S C -1.610 172.375 174.600 -1.026 0.000 1.314 172 S CA -0.188 57.091 58.200 -1.535 0.000 0.992 172 S CB 1.511 63.895 63.200 -1.360 0.000 0.935 172 S HN 0.139 nan 8.310 nan 0.000 0.564 173 P HA 0.141 nan 4.420 nan 0.000 0.249 173 P C -0.281 176.638 177.300 -0.635 0.000 1.229 173 P CA 0.308 62.961 63.100 -0.746 0.000 0.788 173 P CB -0.403 30.931 31.700 -0.610 0.000 1.072 174 H N -0.617 118.121 119.070 -0.554 0.000 2.544 174 H HA 0.468 5.024 4.556 0.001 0.000 0.365 174 H C 1.476 176.673 175.328 -0.218 0.000 1.268 174 H CA -0.597 55.175 56.048 -0.459 0.000 1.400 174 H CB 0.364 29.597 29.762 -0.883 0.000 1.538 174 H HN -0.023 nan 8.280 nan 0.000 0.597 175 G N 0.059 108.870 108.800 0.017 0.000 2.621 175 G HA2 0.088 4.049 3.960 0.001 0.000 0.271 175 G HA3 0.088 4.049 3.960 0.001 0.000 0.271 175 G C -1.487 173.463 174.900 0.083 0.000 1.236 175 G CA -1.071 44.045 45.100 0.027 0.000 0.958 175 G HN 0.489 nan 8.290 nan 0.000 0.512 176 P HA 0.137 nan 4.420 nan 0.000 0.225 176 P C 1.552 178.894 177.300 0.069 0.000 1.156 176 P CA 1.541 64.675 63.100 0.057 0.000 0.787 176 P CB 0.137 31.853 31.700 0.027 0.000 0.802 177 E N -0.722 119.523 120.200 0.074 0.000 2.478 177 E HA -0.115 4.235 4.350 0.001 0.000 0.198 177 E C 1.416 178.080 176.600 0.107 0.000 1.046 177 E CA 0.257 56.696 56.400 0.065 0.000 0.870 177 E CB -1.664 28.065 29.700 0.048 0.000 0.818 177 E HN 0.275 nan 8.360 nan 0.000 0.527 178 F N 0.852 120.790 119.950 -0.021 0.000 2.558 178 F HA 0.328 4.856 4.527 0.001 0.000 0.298 178 F C 2.432 178.229 175.800 -0.005 0.000 1.119 178 F CA 0.597 58.583 58.000 -0.024 0.000 1.451 178 F CB -0.211 38.786 39.000 -0.005 0.000 1.091 178 F HN 0.269 nan 8.300 nan 0.000 0.563 179 A N 0.428 123.176 122.820 -0.121 0.000 1.845 179 A HA -0.204 4.117 4.320 0.001 0.000 0.215 179 A C 2.057 179.504 177.584 -0.229 0.000 1.195 179 A CA 2.033 53.945 52.037 -0.208 0.000 0.616 179 A CB -1.087 17.868 19.000 -0.075 0.000 0.832 179 A HN 0.374 nan 8.150 nan 0.000 0.443 180 D N -0.577 119.744 120.400 -0.132 0.000 2.133 180 D HA -0.134 4.507 4.640 0.001 0.000 0.195 180 D C 2.371 178.592 176.300 -0.131 0.000 0.997 180 D CA 1.673 55.611 54.000 -0.104 0.000 0.840 180 D CB -0.678 40.090 40.800 -0.055 0.000 0.947 180 D HN 0.469 nan 8.370 nan 0.000 0.452 181 Q N -0.002 119.703 119.800 -0.158 0.000 1.993 181 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 181 Q C 2.381 178.251 176.000 -0.217 0.000 0.984 181 Q CA 0.746 56.467 55.803 -0.137 0.000 0.837 181 Q CB -1.020 27.697 28.738 -0.035 0.000 0.902 181 Q HN 0.368 nan 8.270 nan 0.000 0.423 182 L N 0.976 121.919 121.223 -0.467 0.000 2.021 182 L HA -0.205 4.136 4.340 0.001 0.000 0.215 182 L C 2.521 179.265 176.870 -0.210 0.000 1.074 182 L CA 2.320 56.920 54.840 -0.399 0.000 0.760 182 L CB -0.657 41.016 42.059 -0.643 0.000 0.889 182 L HN 0.247 nan 8.230 nan 0.000 0.433 183 R N -0.685 119.701 120.500 -0.191 0.000 2.105 183 R HA -0.194 4.147 4.340 0.001 0.000 0.239 183 R C 2.148 178.393 176.300 -0.092 0.000 1.135 183 R CA 1.953 57.982 56.100 -0.118 0.000 0.967 183 R CB -0.156 30.083 30.300 -0.101 0.000 0.861 183 R HN 0.576 nan 8.270 nan 0.000 0.442 184 E N -0.095 120.049 120.200 -0.092 0.000 2.072 184 E HA -0.148 4.202 4.350 0.001 0.000 0.190 184 E C 1.960 178.520 176.600 -0.068 0.000 0.982 184 E CA 1.048 57.407 56.400 -0.070 0.000 0.803 184 E CB 0.104 29.768 29.700 -0.059 0.000 0.755 184 E HN 0.353 nan 8.360 nan 0.000 0.453 185 K N 0.653 121.010 120.400 -0.072 0.000 2.097 185 K HA -0.096 4.224 4.320 0.001 0.000 0.206 185 K C 2.207 178.764 176.600 -0.073 0.000 1.049 185 K CA 1.009 57.258 56.287 -0.064 0.000 0.933 185 K CB -0.099 32.373 32.500 -0.046 0.000 0.717 185 K HN -0.043 nan 8.250 nan 0.000 0.442 186 V N 1.889 121.759 119.914 -0.074 0.000 2.332 186 V HA -0.232 3.888 4.120 0.001 0.000 0.248 186 V C 2.335 178.387 176.094 -0.071 0.000 1.055 186 V CA 1.713 63.971 62.300 -0.070 0.000 1.038 186 V CB -0.386 31.399 31.823 -0.062 0.000 0.651 186 V HN 0.299 nan 8.190 nan 0.000 0.450 187 E N 0.234 120.394 120.200 -0.067 0.000 2.077 187 E HA -0.221 4.129 4.350 0.001 0.000 0.193 187 E C 1.998 178.553 176.600 -0.076 0.000 0.989 187 E CA 1.510 57.872 56.400 -0.064 0.000 0.800 187 E CB -0.421 29.247 29.700 -0.055 0.000 0.746 187 E HN 0.630 nan 8.360 nan 0.000 0.452 188 D N -0.423 119.927 120.400 -0.084 0.000 2.133 188 D HA -0.147 4.493 4.640 0.001 0.000 0.195 188 D C 1.870 178.081 176.300 -0.149 0.000 0.997 188 D CA 1.486 55.423 54.000 -0.104 0.000 0.840 188 D CB -0.746 39.996 40.800 -0.097 0.000 0.947 188 D HN 0.328 nan 8.370 nan 0.000 0.452 189 G N 0.281 108.992 108.800 -0.147 0.000 2.432 189 G HA2 -0.311 3.650 3.960 0.001 0.000 0.219 189 G HA3 -0.311 3.650 3.960 0.001 0.000 0.219 189 G C 1.633 176.435 174.900 -0.163 0.000 1.135 189 G CA 0.646 45.634 45.100 -0.186 0.000 0.767 189 G HN 0.238 nan 8.290 nan 0.000 0.550 190 R N 0.644 121.079 120.500 -0.109 0.000 2.075 190 R HA -0.046 4.294 4.340 0.001 0.000 0.232 190 R C 2.523 178.775 176.300 -0.080 0.000 1.126 190 R CA 1.536 57.590 56.100 -0.078 0.000 0.963 190 R CB -0.214 30.054 30.300 -0.054 0.000 0.858 190 R HN 0.513 nan 8.270 nan 0.000 0.435 191 E N 0.084 120.230 120.200 -0.091 0.000 2.031 191 E HA -0.254 4.097 4.350 0.001 0.000 0.193 191 E C 2.167 178.702 176.600 -0.108 0.000 0.994 191 E CA 1.077 57.428 56.400 -0.083 0.000 0.800 191 E CB -0.298 29.354 29.700 -0.079 0.000 0.752 191 E HN 0.305 nan 8.360 nan 0.000 0.447 192 R N -0.015 120.371 120.500 -0.191 0.000 2.090 192 R HA -0.082 4.259 4.340 0.001 0.000 0.228 192 R C 1.306 177.442 176.300 -0.274 0.000 1.110 192 R CA 1.333 57.257 56.100 -0.295 0.000 0.973 192 R CB 0.080 30.052 30.300 -0.546 0.000 0.869 192 R HN 0.367 nan 8.270 nan 0.000 0.440 193 G N -1.522 107.131 108.800 -0.244 0.000 2.179 193 G HA2 -0.259 3.701 3.960 0.001 0.000 0.220 193 G HA3 -0.259 3.701 3.960 0.001 0.000 0.220 193 G C -0.276 174.491 174.900 -0.221 0.000 0.990 193 G CA 0.278 45.321 45.100 -0.095 0.000 0.646 193 G HN 0.509 nan 8.290 nan 0.000 0.517 194 Y N -2.452 117.595 120.300 -0.421 0.000 2.713 194 Y HA 0.805 5.356 4.550 0.001 0.000 0.335 194 Y C -0.898 174.799 175.900 -0.339 0.000 1.222 194 Y CA -1.631 56.079 58.100 -0.650 0.000 1.061 194 Y CB 0.589 38.202 38.460 -1.412 0.000 1.314 194 Y HN 0.070 nan 8.280 nan 0.000 0.453 195 Q N 1.980 121.735 119.800 -0.076 0.000 2.340 195 Q HA 0.561 4.902 4.340 0.001 0.000 0.268 195 Q C -1.918 174.132 176.000 0.084 0.000 1.031 195 Q CA -0.832 54.942 55.803 -0.048 0.000 0.804 195 Q CB 2.960 31.655 28.738 -0.072 0.000 1.286 195 Q HN 0.803 nan 8.270 nan 0.000 0.448 196 L N 3.729 124.989 121.223 0.061 0.000 2.406 196 L HA 0.576 4.917 4.340 0.001 0.000 0.270 196 L C -1.207 175.556 176.870 -0.179 0.000 0.982 196 L CA -0.730 54.123 54.840 0.022 0.000 0.843 196 L CB 1.681 43.851 42.059 0.185 0.000 1.225 196 L HN 0.393 nan 8.230 nan 0.000 0.412 197 V N 1.109 120.827 119.914 -0.326 0.000 2.962 197 V HA 0.726 4.846 4.120 0.001 0.000 0.313 197 V C -1.129 174.627 176.094 -0.563 0.000 1.099 197 V CA -0.461 61.634 62.300 -0.341 0.000 0.971 197 V CB 2.198 33.929 31.823 -0.154 0.000 1.028 197 V HN 0.785 nan 8.190 nan 0.000 0.430 198 H N 1.898 120.937 119.070 -0.052 0.000 2.609 198 H HA 0.581 5.138 4.556 0.001 0.000 0.344 198 H C 0.901 176.204 175.328 -0.041 0.000 1.040 198 H CA 0.034 56.040 56.048 -0.071 0.000 1.216 198 H CB 1.682 31.422 29.762 -0.037 0.000 1.529 198 H HN 1.490 nan 8.280 nan 0.000 0.519 199 G N 2.785 111.617 108.800 0.053 0.000 2.160 199 G HA2 -0.303 3.658 3.960 0.001 0.000 0.251 199 G HA3 -0.303 3.658 3.960 0.001 0.000 0.251 199 G C 0.820 175.746 174.900 0.044 0.000 1.008 199 G CA 0.683 45.810 45.100 0.045 0.000 0.724 199 G HN 0.667 nan 8.290 nan 0.000 0.514 200 E N -0.719 119.495 120.200 0.024 0.000 2.042 200 E HA 0.034 4.384 4.350 0.001 0.000 0.189 200 E C 2.740 179.367 176.600 0.044 0.000 0.974 200 E CA 0.687 57.118 56.400 0.053 0.000 0.806 200 E CB 0.053 29.777 29.700 0.040 0.000 0.769 200 E HN 0.565 nan 8.360 nan 0.000 0.451 201 R N 0.728 121.213 120.500 -0.025 0.000 2.066 201 R HA -0.047 4.293 4.340 0.001 0.000 0.232 201 R C 0.875 177.170 176.300 -0.008 0.000 1.131 201 R CA 1.225 57.290 56.100 -0.059 0.000 0.955 201 R CB 0.058 30.293 30.300 -0.107 0.000 0.851 201 R HN 0.264 nan 8.270 nan 0.000 0.432 202 E N -0.537 119.664 120.200 0.001 0.000 2.401 202 E HA 0.149 4.499 4.350 0.001 0.000 0.280 202 E C -1.459 175.153 176.600 0.021 0.000 1.039 202 E CA -0.939 55.473 56.400 0.021 0.000 0.814 202 E CB 0.741 30.451 29.700 0.016 0.000 1.275 202 E HN -0.134 nan 8.360 nan 0.000 0.448 203 L N 1.683 122.924 121.223 0.029 0.000 2.490 203 L HA 0.354 4.694 4.340 0.001 0.000 0.274 203 L C 1.250 178.135 176.870 0.024 0.000 1.201 203 L CA 2.390 57.247 54.840 0.028 0.000 0.869 203 L CB 0.269 42.345 42.059 0.029 0.000 1.123 203 L HN 0.982 nan 8.230 nan 0.000 0.484 204 G N 2.179 110.995 108.800 0.026 0.000 2.176 204 G HA2 -0.251 3.709 3.960 0.001 0.000 0.253 204 G HA3 -0.251 3.709 3.960 0.001 0.000 0.253 204 G C 0.162 175.077 174.900 0.024 0.000 0.979 204 G CA 0.328 45.446 45.100 0.030 0.000 0.641 204 G HN 1.141 nan 8.290 nan 0.000 0.530 205 S N -0.739 114.961 115.700 -0.001 0.000 2.593 205 S HA 0.898 5.368 4.470 0.001 0.000 0.297 205 S C -0.234 174.295 174.600 -0.118 0.000 1.112 205 S CA 0.285 58.457 58.200 -0.046 0.000 1.043 205 S CB 2.696 65.866 63.200 -0.050 0.000 1.054 205 S HN 0.847 nan 8.310 nan 0.000 0.516 206 S N -0.311 115.207 115.700 -0.303 0.000 2.618 206 S HA 0.935 5.406 4.470 0.001 0.000 0.277 206 S C -0.455 173.702 174.600 -0.739 0.000 1.138 206 S CA -0.689 57.173 58.200 -0.564 0.000 0.844 206 S CB 1.884 64.595 63.200 -0.814 0.000 1.127 206 S HN 1.299 nan 8.310 nan 0.000 0.474 207 G N 0.560 108.996 108.800 -0.605 0.000 2.746 207 G HA2 0.609 4.569 3.960 0.001 0.000 0.297 207 G HA3 0.609 4.569 3.960 0.001 0.000 0.297 207 G C -2.208 172.650 174.900 -0.070 0.000 1.426 207 G CA -0.489 44.450 45.100 -0.268 0.000 0.989 207 G HN 0.558 nan 8.290 nan 0.000 0.520 208 L N 1.323 122.665 121.223 0.199 0.000 2.362 208 L HA 0.886 5.227 4.340 0.001 0.000 0.275 208 L C -0.382 176.615 176.870 0.212 0.000 0.998 208 L CA -0.602 54.384 54.840 0.243 0.000 0.820 208 L CB 2.201 44.501 42.059 0.402 0.000 1.270 208 L HN 0.493 nan 8.230 nan 0.000 0.415 209 S N 3.986 119.773 115.700 0.145 0.000 2.521 209 S HA 0.772 5.243 4.470 0.001 0.000 0.295 209 S C -1.258 173.406 174.600 0.106 0.000 1.098 209 S CA -0.325 57.965 58.200 0.150 0.000 0.999 209 S CB 0.562 63.793 63.200 0.053 0.000 1.034 209 S HN 0.426 nan 8.310 nan 0.000 0.483 210 F N 4.310 124.327 119.950 0.110 0.000 2.522 210 F HA 0.582 5.109 4.527 0.001 0.000 0.324 210 F C -2.004 173.849 175.800 0.088 0.000 1.077 210 F CA -1.967 56.103 58.000 0.116 0.000 0.944 210 F CB 1.951 41.005 39.000 0.090 0.000 1.175 210 F HN 0.352 nan 8.300 nan 0.000 0.468 211 P HA 0.238 nan 4.420 nan 0.000 0.275 211 P C -1.076 176.326 177.300 0.169 0.000 1.227 211 P CA -0.027 63.164 63.100 0.152 0.000 0.781 211 P CB 0.965 32.727 31.700 0.103 0.000 0.906 212 L N 2.917 124.219 121.223 0.131 0.000 2.317 212 L HA 0.581 4.921 4.340 0.001 0.000 0.281 212 L C 0.524 177.449 176.870 0.091 0.000 1.024 212 L CA -1.087 53.821 54.840 0.112 0.000 0.810 212 L CB 1.832 43.958 42.059 0.111 0.000 1.240 212 L HN 0.216 nan 8.230 nan 0.000 0.427 213 V N -1.666 118.298 119.914 0.083 0.000 2.960 213 V HA 0.606 4.727 4.120 0.001 0.000 0.315 213 V C -0.635 175.503 176.094 0.074 0.000 1.087 213 V CA -0.974 61.370 62.300 0.074 0.000 0.982 213 V CB 1.890 33.752 31.823 0.064 0.000 1.039 213 V HN 0.775 nan 8.190 nan 0.000 0.437 214 D N 1.487 121.934 120.400 0.079 0.000 2.414 214 D HA 0.221 4.861 4.640 0.001 0.000 0.251 214 D C 1.265 177.615 176.300 0.083 0.000 1.252 214 D CA 0.213 54.263 54.000 0.083 0.000 0.999 214 D CB 0.484 41.337 40.800 0.087 0.000 1.093 214 D HN 0.427 nan 8.370 nan 0.000 0.515 215 S N -1.353 114.397 115.700 0.084 0.000 2.387 215 S HA -0.269 4.201 4.470 0.001 0.000 0.230 215 S C 1.563 176.214 174.600 0.085 0.000 1.035 215 S CA 1.724 59.969 58.200 0.075 0.000 1.014 215 S CB -0.736 62.508 63.200 0.074 0.000 0.836 215 S HN 0.700 nan 8.310 nan 0.000 0.466 216 H N 0.180 119.265 119.070 0.025 0.000 2.462 216 H HA 0.151 4.708 4.556 0.001 0.000 0.292 216 H C 1.449 176.790 175.328 0.022 0.000 1.049 216 H CA 1.424 57.485 56.048 0.020 0.000 1.334 216 H CB -0.266 29.505 29.762 0.016 0.000 1.404 216 H HN 0.416 nan 8.280 nan 0.000 0.544 217 G N -0.613 108.198 108.800 0.018 0.000 2.184 217 G HA2 -0.239 3.721 3.960 0.001 0.000 0.206 217 G HA3 -0.239 3.721 3.960 0.001 0.000 0.206 217 G C 0.310 175.241 174.900 0.052 0.000 0.995 217 G CA 0.223 45.313 45.100 -0.016 0.000 0.651 217 G HN 0.495 nan 8.290 nan 0.000 0.511 218 T N 1.415 116.050 114.554 0.134 0.000 2.901 218 T HA 0.423 4.774 4.350 0.001 0.000 0.301 218 T C 0.859 175.605 174.700 0.077 0.000 1.012 218 T CA -0.028 62.145 62.100 0.122 0.000 1.135 218 T CB 2.071 71.020 68.868 0.134 0.000 0.936 218 T HN 0.464 nan 8.240 nan 0.000 0.539 219 V N 5.096 125.045 119.914 0.060 0.000 2.446 219 V HA 0.068 4.188 4.120 0.001 0.000 0.276 219 V C 1.360 177.482 176.094 0.046 0.000 1.030 219 V CA 0.132 62.464 62.300 0.053 0.000 1.033 219 V CB 0.531 32.379 31.823 0.041 0.000 0.993 219 V HN 0.896 nan 8.190 nan 0.000 0.477 220 V N 1.853 121.798 119.914 0.051 0.000 3.645 220 V HA 0.802 4.922 4.120 0.001 0.000 0.275 220 V C 0.566 176.681 176.094 0.034 0.000 1.356 220 V CA 0.697 63.019 62.300 0.035 0.000 1.051 220 V CB 0.024 31.869 31.823 0.037 0.000 0.828 220 V HN 0.928 nan 8.190 nan 0.000 0.441 221 A N -0.235 122.621 122.820 0.060 0.000 2.564 221 A HA 0.942 5.262 4.320 0.001 0.000 0.291 221 A C -1.014 176.634 177.584 0.106 0.000 1.102 221 A CA -0.211 51.874 52.037 0.080 0.000 0.660 221 A CB 1.076 20.129 19.000 0.088 0.000 1.283 221 A HN 1.527 nan 8.150 nan 0.000 0.430 222 A N 0.270 123.176 122.820 0.145 0.000 2.357 222 A HA 0.626 4.947 4.320 0.001 0.000 0.295 222 A C -1.066 176.645 177.584 0.212 0.000 1.121 222 A CA -0.396 51.734 52.037 0.156 0.000 0.742 222 A CB 0.709 19.770 19.000 0.102 0.000 1.181 222 A HN 1.788 nan 8.150 nan 0.000 0.454 223 L N 2.955 124.299 121.223 0.203 0.000 2.315 223 L HA 0.603 4.943 4.340 0.001 0.000 0.283 223 L C -0.241 176.762 176.870 0.222 0.000 1.089 223 L CA 1.034 55.988 54.840 0.190 0.000 0.833 223 L CB 0.759 42.909 42.059 0.152 0.000 1.170 223 L HN 0.628 nan 8.230 nan 0.000 0.442 224 T N 6.131 120.814 114.554 0.214 0.000 2.881 224 T HA 0.514 4.864 4.350 0.001 0.000 0.290 224 T C -0.453 174.354 174.700 0.179 0.000 1.000 224 T CA -0.514 61.724 62.100 0.230 0.000 0.978 224 T CB 1.230 70.296 68.868 0.331 0.000 0.997 224 T HN 0.393 nan 8.240 nan 0.000 0.443 225 L N 2.453 123.792 121.223 0.192 0.000 2.289 225 L HA 0.780 5.121 4.340 0.001 0.000 0.285 225 L C 0.700 177.739 176.870 0.282 0.000 1.049 225 L CA -0.659 54.298 54.840 0.195 0.000 0.804 225 L CB 1.290 43.455 42.059 0.176 0.000 1.195 225 L HN 0.793 nan 8.230 nan 0.000 0.428 226 G N 1.056 109.998 108.800 0.236 0.000 2.591 226 G HA2 0.767 4.727 3.960 0.001 0.000 0.306 226 G HA3 0.767 4.727 3.960 0.001 0.000 0.306 226 G C -0.768 174.277 174.900 0.241 0.000 1.334 226 G CA -0.283 44.917 45.100 0.168 0.000 0.981 226 G HN 0.862 nan 8.290 nan 0.000 0.491 227 G N 0.680 109.620 108.800 0.233 0.000 2.427 227 G HA2 0.725 4.686 3.960 0.001 0.000 0.306 227 G HA3 0.725 4.686 3.960 0.001 0.000 0.306 227 G C -3.296 171.745 174.900 0.234 0.000 1.280 227 G CA -0.725 44.563 45.100 0.312 0.000 0.837 227 G HN 0.572 nan 8.290 nan 0.000 0.482 228 P HA 0.188 nan 4.420 nan 0.000 0.271 228 P C 0.863 178.328 177.300 0.276 0.000 1.216 228 P CA 0.243 63.459 63.100 0.193 0.000 0.771 228 P CB 1.090 32.886 31.700 0.161 0.000 0.864 229 T N 2.601 117.249 114.554 0.156 0.000 2.778 229 T HA -0.131 4.220 4.350 0.001 0.000 0.269 229 T C 1.991 176.821 174.700 0.216 0.000 1.050 229 T CA 2.091 64.297 62.100 0.177 0.000 1.137 229 T CB -0.764 68.158 68.868 0.090 0.000 0.860 229 T HN 0.659 nan 8.240 nan 0.000 0.468 230 G N 0.612 109.507 108.800 0.158 0.000 2.559 230 G HA2 -0.137 3.823 3.960 0.001 0.000 0.216 230 G HA3 -0.137 3.823 3.960 0.001 0.000 0.216 230 G C 1.613 176.588 174.900 0.124 0.000 1.126 230 G CA 0.054 45.221 45.100 0.112 0.000 0.778 230 G HN 0.411 nan 8.290 nan 0.000 0.543 231 R N -1.025 119.602 120.500 0.212 0.000 2.308 231 R HA 0.168 4.508 4.340 0.001 0.000 0.202 231 R C 0.015 176.304 176.300 -0.017 0.000 0.898 231 R CA -0.223 55.952 56.100 0.126 0.000 1.046 231 R CB 0.205 30.613 30.300 0.181 0.000 1.026 231 R HN 0.315 nan 8.270 nan 0.000 0.512 232 F N 2.068 122.033 119.950 0.025 0.000 2.660 232 F HA 0.092 4.620 4.527 0.001 0.000 0.342 232 F C 0.909 176.691 175.800 -0.030 0.000 1.195 232 F CA -0.279 57.712 58.000 -0.016 0.000 1.300 232 F CB -0.025 39.093 39.000 0.197 0.000 1.616 232 F HN -0.140 nan 8.300 nan 0.000 0.592 233 T N -3.746 110.793 114.554 -0.026 0.000 2.902 233 T HA 0.441 4.792 4.350 0.001 0.000 0.280 233 T C 1.431 176.101 174.700 -0.049 0.000 0.992 233 T CA -0.021 62.064 62.100 -0.024 0.000 1.015 233 T CB 1.360 70.203 68.868 -0.042 0.000 1.044 233 T HN 0.391 nan 8.240 nan 0.000 0.520 234 E N 0.422 120.608 120.200 -0.024 0.000 2.114 234 E HA -0.186 4.165 4.350 0.001 0.000 0.199 234 E C 2.055 178.629 176.600 -0.043 0.000 1.008 234 E CA 2.732 59.119 56.400 -0.022 0.000 0.810 234 E CB -2.020 27.672 29.700 -0.013 0.000 0.739 234 E HN 0.987 nan 8.360 nan 0.000 0.456 235 D N -0.052 120.321 120.400 -0.044 0.000 2.178 235 D HA -0.065 4.575 4.640 0.001 0.000 0.202 235 D C 2.296 178.569 176.300 -0.044 0.000 0.974 235 D CA 1.235 55.217 54.000 -0.030 0.000 0.841 235 D CB -0.360 40.433 40.800 -0.012 0.000 0.953 235 D HN 0.506 nan 8.370 nan 0.000 0.478 236 R N -0.411 119.999 120.500 -0.149 0.000 2.156 236 R HA 0.072 4.413 4.340 0.001 0.000 0.207 236 R C 2.936 178.973 176.300 -0.438 0.000 1.040 236 R CA 1.295 57.214 56.100 -0.300 0.000 1.013 236 R CB -0.013 29.952 30.300 -0.559 0.000 0.931 236 R HN 0.522 nan 8.270 nan 0.000 0.465 237 T N -0.461 113.882 114.554 -0.352 0.000 2.788 237 T HA -0.020 4.330 4.350 0.001 0.000 0.268 237 T C -1.082 173.563 174.700 -0.091 0.000 1.044 237 T CA 0.584 62.547 62.100 -0.228 0.000 1.139 237 T CB -1.154 67.707 68.868 -0.013 0.000 0.867 237 T HN 0.033 nan 8.240 nan 0.000 0.454 238 P HA -0.146 nan 4.420 nan 0.000 0.216 238 P C 1.443 178.640 177.300 -0.171 0.000 1.153 238 P CA 1.403 64.396 63.100 -0.179 0.000 0.858 238 P CB -0.221 31.290 31.700 -0.315 0.000 0.789 239 H N -2.757 116.318 119.070 0.008 0.000 2.403 239 H HA -0.032 4.524 4.556 0.000 0.000 0.298 239 H C 2.019 177.421 175.328 0.124 0.000 1.059 239 H CA 0.998 57.074 56.048 0.046 0.000 1.363 239 H CB -0.818 28.969 29.762 0.043 0.000 1.410 239 H HN 0.152 nan 8.280 nan 0.000 0.528 240 Y N 1.189 121.492 120.300 0.005 0.000 2.097 240 Y HA -0.187 4.363 4.550 0.001 0.000 0.282 240 Y C 2.820 178.689 175.900 -0.053 0.000 1.152 240 Y CA 0.612 58.676 58.100 -0.060 0.000 1.136 240 Y CB -0.968 37.415 38.460 -0.127 0.000 0.975 240 Y HN 0.075 nan 8.280 nan 0.000 0.498 241 I N -0.193 120.449 120.570 0.119 0.000 2.163 241 I HA -0.332 3.838 4.170 0.001 0.000 0.243 241 I C 2.504 178.575 176.117 -0.075 0.000 1.085 241 I CA 1.902 63.202 61.300 -0.000 0.000 1.347 241 I CB -0.439 37.466 38.000 -0.157 0.000 1.044 241 I HN 0.224 nan 8.210 nan 0.000 0.408 242 E N 0.359 120.536 120.200 -0.038 0.000 2.085 242 E HA -0.242 4.108 4.350 0.001 0.000 0.194 242 E C 2.366 178.910 176.600 -0.093 0.000 0.994 242 E CA 1.912 58.283 56.400 -0.049 0.000 0.801 242 E CB -0.001 29.706 29.700 0.012 0.000 0.743 242 E HN 0.557 nan 8.360 nan 0.000 0.453 243 C N 0.018 119.281 119.300 -0.062 0.000 2.446 243 C HA -0.064 4.396 4.460 0.001 0.000 0.277 243 C C 2.757 177.630 174.990 -0.195 0.000 1.275 243 C CA 1.253 60.212 59.018 -0.099 0.000 1.727 243 C CB -1.018 26.682 27.740 -0.068 0.000 2.010 243 C HN 0.536 nan 8.230 nan 0.000 0.486 244 T N 0.181 114.580 114.554 -0.258 0.000 2.904 244 T HA -0.142 4.208 4.350 0.001 0.000 0.267 244 T C 2.002 176.209 174.700 -0.823 0.000 1.059 244 T CA 0.994 62.862 62.100 -0.386 0.000 1.137 244 T CB -0.268 68.486 68.868 -0.190 0.000 0.879 244 T HN 0.546 nan 8.240 nan 0.000 0.467 245 R N 1.037 120.893 120.500 -1.073 0.000 2.073 245 R HA -0.050 4.290 4.340 0.001 0.000 0.234 245 R C 2.622 178.651 176.300 -0.451 0.000 1.134 245 R CA 1.488 56.948 56.100 -1.067 0.000 0.952 245 R CB -0.461 29.541 30.300 -0.498 0.000 0.850 245 R HN 0.367 nan 8.270 nan 0.000 0.433 246 A N 0.698 123.348 122.820 -0.283 0.000 1.902 246 A HA -0.107 4.213 4.320 0.001 0.000 0.217 246 A C 2.354 179.856 177.584 -0.136 0.000 1.181 246 A CA 1.728 53.673 52.037 -0.153 0.000 0.623 246 A CB -0.779 18.157 19.000 -0.105 0.000 0.818 246 A HN 0.550 nan 8.150 nan 0.000 0.443 247 A N -0.118 122.605 122.820 -0.162 0.000 1.877 247 A HA 0.151 4.471 4.320 0.001 0.000 0.216 247 A C 2.530 180.062 177.584 -0.086 0.000 1.186 247 A CA 2.185 54.157 52.037 -0.109 0.000 0.620 247 A CB -1.097 17.838 19.000 -0.109 0.000 0.822 247 A HN 1.090 nan 8.150 nan 0.000 0.443 248 A N -0.201 122.540 122.820 -0.131 0.000 1.908 248 A HA -0.207 4.113 4.320 0.001 0.000 0.218 248 A C 1.929 179.507 177.584 -0.011 0.000 1.181 248 A CA 1.771 53.782 52.037 -0.043 0.000 0.627 248 A CB -0.590 18.396 19.000 -0.024 0.000 0.818 248 A HN 0.653 nan 8.150 nan 0.000 0.445 249 E N -0.400 119.776 120.200 -0.041 0.000 2.051 249 E HA -0.218 4.133 4.350 0.001 0.000 0.192 249 E C 2.061 178.658 176.600 -0.004 0.000 0.991 249 E CA 1.480 57.874 56.400 -0.009 0.000 0.799 249 E CB -0.209 29.478 29.700 -0.022 0.000 0.748 249 E HN 0.752 nan 8.360 nan 0.000 0.449 250 E N 0.555 120.743 120.200 -0.020 0.000 2.077 250 E HA -0.178 4.172 4.350 0.001 0.000 0.193 250 E C 2.138 178.739 176.600 0.002 0.000 0.989 250 E CA 0.905 57.298 56.400 -0.012 0.000 0.800 250 E CB -0.082 29.604 29.700 -0.024 0.000 0.746 250 E HN 0.257 nan 8.360 nan 0.000 0.452 251 I N 0.683 121.256 120.570 0.006 0.000 2.252 251 I HA -0.249 3.921 4.170 0.001 0.000 0.245 251 I C 2.337 178.479 176.117 0.041 0.000 1.102 251 I CA 0.793 62.108 61.300 0.025 0.000 1.385 251 I CB -0.105 37.916 38.000 0.035 0.000 1.064 251 I HN -0.000 nan 8.210 nan 0.000 0.414 252 S N 0.624 116.350 115.700 0.043 0.000 2.383 252 S HA -0.133 4.338 4.470 0.001 0.000 0.227 252 S C 2.253 176.878 174.600 0.041 0.000 1.026 252 S CA 1.220 59.450 58.200 0.051 0.000 0.981 252 S CB -0.308 62.925 63.200 0.055 0.000 0.818 252 S HN 0.534 nan 8.310 nan 0.000 0.472 253 A N 1.391 124.228 122.820 0.029 0.000 1.902 253 A HA -0.071 4.249 4.320 0.001 0.000 0.217 253 A C 2.057 179.655 177.584 0.024 0.000 1.181 253 A CA 1.256 53.307 52.037 0.023 0.000 0.623 253 A CB -0.664 18.345 19.000 0.014 0.000 0.818 253 A HN 0.483 nan 8.150 nan 0.000 0.443 254 I N -1.262 119.322 120.570 0.023 0.000 2.163 254 I HA 0.116 4.287 4.170 0.001 0.000 0.240 254 I C 1.370 177.508 176.117 0.035 0.000 1.081 254 I CA 1.195 62.508 61.300 0.022 0.000 1.353 254 I CB -0.478 37.531 38.000 0.016 0.000 1.054 254 I HN 0.567 nan 8.210 nan 0.000 0.407 255 G N 0.629 109.458 108.800 0.049 0.000 2.587 255 G HA2 -0.103 3.857 3.960 0.001 0.000 0.686 255 G HA3 -0.103 3.857 3.960 0.001 0.000 0.686 255 G C -0.880 174.074 174.900 0.090 0.000 1.236 255 G CA -0.934 44.206 45.100 0.066 0.000 0.820 255 G HN 0.109 nan 8.290 nan 0.000 0.645 256 L N 1.908 123.204 121.223 0.122 0.000 2.495 256 L HA 0.322 4.662 4.340 0.001 0.000 0.248 256 L C -2.271 174.734 176.870 0.225 0.000 1.229 256 L CA -1.732 53.225 54.840 0.196 0.000 0.942 256 L CB 1.914 44.107 42.059 0.224 0.000 1.242 256 L HN 0.248 nan 8.230 nan 0.000 0.484 257 P HA 0.078 nan 4.420 nan 0.000 0.261 257 P C 0.966 178.465 177.300 0.332 0.000 1.183 257 P CA 0.905 64.120 63.100 0.192 0.000 0.761 257 P CB 0.983 32.761 31.700 0.130 0.000 0.785 258 G N 2.120 111.058 108.800 0.231 0.000 2.284 258 G HA2 -0.246 3.715 3.960 0.001 0.000 0.216 258 G HA3 -0.246 3.715 3.960 0.001 0.000 0.216 258 G C 0.586 175.480 174.900 -0.008 0.000 1.009 258 G CA 0.216 45.438 45.100 0.204 0.000 0.625 258 G HN 0.464 nan 8.290 nan 0.000 0.501 259 L N -1.219 120.021 121.223 0.029 0.000 2.586 259 L HA 0.478 4.819 4.340 0.001 0.000 0.204 259 L C 0.670 177.554 176.870 0.023 0.000 1.053 259 L CA 0.667 55.477 54.840 -0.050 0.000 0.856 259 L CB 0.162 42.185 42.059 -0.060 0.000 1.192 259 L HN 0.245 nan 8.230 nan 0.000 0.484 260 D N 0.000 120.446 120.400 0.077 0.000 6.856 260 D HA 0.000 4.640 4.640 0.001 0.000 0.175 260 D CA 0.000 54.047 54.000 0.079 0.000 0.868 260 D CB 0.000 40.835 40.800 0.058 0.000 0.688 260 D HN 0.000 nan 8.370 nan 0.000 0.683