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 3dcj_1_A DATA FIRST_RESID 3 DATA SEQUENCE EPLRVPPSAP ARLVVLASGT GSLLRSLLDA AVGDYPARVV AVGVDRECRA DATA SEQUENCE AEIAAEASVP VFTVRLADHP SRDAWDVAIT AATAAHEPDL VVSAGFMRIL DATA SEQUENCE GPQFLSRFYG RTLNTHPALL PAFPGTHGVA DALAYGVKVT GATVHLVDAG DATA SEQUENCE TDTGPILAQQ PVPVLDGDDE ETLHERIKVT ERRLLVAAVA ALATHGVTVV DATA SEQUENCE GRTATM 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.618 176.600 0.029 0.000 1.382 3 E CA 0.000 56.412 56.400 0.020 0.000 0.976 3 E CB 0.000 nan 29.700 nan 0.000 0.812 4 P HA 0.511 nan 4.420 nan 0.000 0.269 4 P C -0.759 176.567 177.300 0.044 0.000 1.217 4 P CA -0.203 62.918 63.100 0.035 0.000 0.783 4 P CB 0.329 32.044 31.700 0.025 0.000 0.898 5 L N 1.926 123.182 121.223 0.055 0.000 2.305 5 L HA 0.404 4.864 4.340 0.201 0.000 0.284 5 L C -0.146 176.742 176.870 0.030 0.000 1.013 5 L CA -0.426 54.449 54.840 0.058 0.000 0.819 5 L CB 0.962 43.083 42.059 0.104 0.000 1.227 5 L HN 0.284 nan 8.230 nan 0.000 0.417 6 R N 4.961 125.473 120.500 0.021 0.000 2.295 6 R HA 0.587 5.047 4.340 0.201 0.000 0.324 6 R C -1.264 175.038 176.300 0.004 0.000 0.968 6 R CA -0.919 55.187 56.100 0.011 0.000 0.837 6 R CB 1.630 31.936 30.300 0.010 0.000 1.133 6 R HN 0.421 nan 8.270 nan 0.000 0.450 7 V N 5.533 125.445 119.914 -0.003 0.000 2.350 7 V HA 0.246 4.487 4.120 0.201 0.000 0.276 7 V C -1.916 174.177 176.094 -0.001 0.000 1.028 7 V CA -2.118 60.178 62.300 -0.007 0.000 0.860 7 V CB 1.338 33.149 31.823 -0.021 0.000 0.990 7 V HN 0.616 nan 8.190 nan 0.000 0.453 8 P HA 0.275 nan 4.420 nan 0.000 0.272 8 P C -2.596 174.700 177.300 -0.006 0.000 1.240 8 P CA -1.309 61.790 63.100 -0.001 0.000 0.791 8 P CB -0.194 31.503 31.700 -0.005 0.000 0.978 9 P HA 0.019 nan 4.420 nan 0.000 0.269 9 P C 0.306 177.584 177.300 -0.036 0.000 1.217 9 P CA 0.393 63.474 63.100 -0.032 0.000 0.783 9 P CB 0.238 31.912 31.700 -0.043 0.000 0.898 10 S N -0.995 114.674 115.700 -0.051 0.000 2.817 10 S HA 0.373 4.964 4.470 0.201 0.000 0.262 10 S C 0.591 175.159 174.600 -0.054 0.000 1.051 10 S CA -0.240 57.936 58.200 -0.041 0.000 1.185 10 S CB -0.300 62.883 63.200 -0.027 0.000 1.152 10 S HN 0.542 nan 8.310 nan 0.000 0.653 11 A N 3.995 126.766 122.820 -0.082 0.000 2.540 11 A HA 0.490 4.930 4.320 0.201 0.000 0.239 11 A C -1.797 175.750 177.584 -0.062 0.000 1.061 11 A CA -0.622 51.360 52.037 -0.093 0.000 0.758 11 A CB -0.597 18.325 19.000 -0.130 0.000 0.991 11 A HN 0.468 nan 8.150 nan 0.000 0.502 12 P HA 0.395 nan 4.420 nan 0.000 0.276 12 P C -0.326 176.954 177.300 -0.033 0.000 1.253 12 P CA 0.099 63.172 63.100 -0.046 0.000 0.766 12 P CB 0.927 32.612 31.700 -0.024 0.000 0.845 13 A N 5.158 127.953 122.820 -0.042 0.000 2.354 13 A HA 0.353 4.794 4.320 0.201 0.000 0.269 13 A C 0.361 177.945 177.584 -0.000 0.000 1.109 13 A CA -0.681 51.341 52.037 -0.025 0.000 0.800 13 A CB 0.296 19.273 19.000 -0.039 0.000 1.045 13 A HN 0.503 nan 8.150 nan 0.000 0.489 14 R N 1.031 121.536 120.500 0.008 0.000 2.202 14 R HA 0.388 4.848 4.340 0.201 0.000 0.334 14 R C -1.001 175.307 176.300 0.012 0.000 1.036 14 R CA -0.486 55.625 56.100 0.018 0.000 0.878 14 R CB 0.780 31.097 30.300 0.028 0.000 1.067 14 R HN 0.523 nan 8.270 nan 0.000 0.457 15 L N 3.819 125.049 121.223 0.012 0.000 2.296 15 L HA 0.411 4.872 4.340 0.201 0.000 0.286 15 L C -0.934 175.923 176.870 -0.021 0.000 1.023 15 L CA -0.624 54.216 54.840 -0.000 0.000 0.812 15 L CB 1.934 44.007 42.059 0.022 0.000 1.223 15 L HN 0.295 nan 8.230 nan 0.000 0.421 16 V N 5.942 125.830 119.914 -0.043 0.000 2.435 16 V HA 0.517 4.757 4.120 0.201 0.000 0.290 16 V C -0.282 175.767 176.094 -0.076 0.000 1.030 16 V CA -0.618 61.650 62.300 -0.053 0.000 0.881 16 V CB 1.868 33.672 31.823 -0.033 0.000 0.983 16 V HN 0.586 nan 8.190 nan 0.000 0.445 17 V N 6.512 126.368 119.914 -0.097 0.000 2.427 17 V HA 0.478 4.718 4.120 0.201 0.000 0.286 17 V C -0.108 175.864 176.094 -0.204 0.000 1.034 17 V CA -0.558 61.671 62.300 -0.119 0.000 0.893 17 V CB 1.683 33.453 31.823 -0.088 0.000 0.982 17 V HN 0.591 nan 8.190 nan 0.000 0.452 18 L N 4.358 125.423 121.223 -0.263 0.000 2.307 18 L HA 0.911 5.371 4.340 0.201 0.000 0.284 18 L C 0.097 176.830 176.870 -0.230 0.000 1.023 18 L CA -0.254 54.300 54.840 -0.476 0.000 0.810 18 L CB 1.660 43.173 42.059 -0.911 0.000 1.231 18 L HN 0.822 nan 8.230 nan 0.000 0.423 19 A N 1.857 124.655 122.820 -0.037 0.000 2.609 19 A HA 0.724 5.164 4.320 0.201 0.000 0.291 19 A C -0.244 177.504 177.584 0.274 0.000 1.096 19 A CA -0.341 51.791 52.037 0.159 0.000 0.684 19 A CB 1.938 20.950 19.000 0.021 0.000 1.282 19 A HN 0.558 nan 8.150 nan 0.000 0.412 20 S N -0.863 114.942 115.700 0.175 0.000 2.744 20 S HA 0.382 4.972 4.470 0.201 0.000 0.265 20 S C 0.809 175.423 174.600 0.023 0.000 1.065 20 S CA 0.425 58.673 58.200 0.080 0.000 1.191 20 S CB 0.751 63.945 63.200 -0.010 0.000 1.150 20 S HN 1.387 nan 8.310 nan 0.000 0.646 21 G N 1.982 110.796 108.800 0.024 0.000 3.387 21 G HA2 0.304 4.385 3.960 0.201 0.000 0.194 21 G HA3 0.304 4.385 3.960 0.201 0.000 0.194 21 G C 1.031 175.929 174.900 -0.003 0.000 1.417 21 G CA 0.574 45.675 45.100 0.003 0.000 0.777 21 G HN 0.272 nan 8.290 nan 0.000 0.721 22 T N -2.408 112.141 114.554 -0.009 0.000 3.023 22 T HA 0.310 4.780 4.350 0.201 0.000 0.266 22 T C 1.930 176.620 174.700 -0.017 0.000 1.093 22 T CA 1.286 63.376 62.100 -0.016 0.000 1.129 22 T CB -0.105 68.748 68.868 -0.025 0.000 0.899 22 T HN 2.103 nan 8.240 nan 0.000 0.491 23 G N 1.148 109.940 108.800 -0.013 0.000 2.155 23 G HA2 -0.341 3.740 3.960 0.201 0.000 0.257 23 G HA3 -0.341 3.740 3.960 0.201 0.000 0.257 23 G C 1.117 176.004 174.900 -0.022 0.000 0.983 23 G CA 1.071 46.160 45.100 -0.018 0.000 0.676 23 G HN 1.070 nan 8.290 nan 0.000 0.528 24 S N -0.532 115.155 115.700 -0.021 0.000 2.377 24 S HA 0.147 4.737 4.470 0.201 0.000 0.223 24 S C 2.319 176.906 174.600 -0.022 0.000 1.030 24 S CA 1.199 59.384 58.200 -0.025 0.000 0.970 24 S CB -0.244 62.938 63.200 -0.030 0.000 0.830 24 S HN 0.458 nan 8.310 nan 0.000 0.473 25 L N 0.734 121.949 121.223 -0.014 0.000 2.012 25 L HA -0.098 4.362 4.340 0.201 0.000 0.210 25 L C 2.646 179.503 176.870 -0.022 0.000 1.073 25 L CA 1.251 56.084 54.840 -0.011 0.000 0.748 25 L CB -0.801 41.259 42.059 0.001 0.000 0.891 25 L HN 0.296 nan 8.230 nan 0.000 0.431 26 L N 0.199 121.408 121.223 -0.024 0.000 2.034 26 L HA -0.304 4.156 4.340 0.201 0.000 0.217 26 L C 2.728 179.574 176.870 -0.040 0.000 1.077 26 L CA 1.943 56.763 54.840 -0.034 0.000 0.769 26 L CB -0.662 41.375 42.059 -0.036 0.000 0.890 26 L HN 0.170 nan 8.230 nan 0.000 0.435 27 R N -1.177 119.301 120.500 -0.037 0.000 2.081 27 R HA -0.143 4.318 4.340 0.201 0.000 0.235 27 R C 2.266 178.536 176.300 -0.050 0.000 1.131 27 R CA 1.642 57.718 56.100 -0.041 0.000 0.960 27 R CB -0.248 30.031 30.300 -0.035 0.000 0.856 27 R HN 0.491 nan 8.270 nan 0.000 0.436 28 S N 0.941 116.613 115.700 -0.046 0.000 2.370 28 S HA -0.134 4.456 4.470 0.201 0.000 0.226 28 S C 1.867 176.417 174.600 -0.084 0.000 1.033 28 S CA 1.239 59.406 58.200 -0.055 0.000 1.011 28 S CB -0.174 63.004 63.200 -0.037 0.000 0.852 28 S HN 0.283 nan 8.310 nan 0.000 0.457 29 L N 0.719 121.898 121.223 -0.074 0.000 2.109 29 L HA -0.029 4.431 4.340 0.201 0.000 0.207 29 L C 2.131 178.924 176.870 -0.128 0.000 1.086 29 L CA 0.801 55.582 54.840 -0.099 0.000 0.760 29 L CB -0.521 41.511 42.059 -0.045 0.000 0.910 29 L HN 0.264 nan 8.230 nan 0.000 0.437 30 L N -0.538 120.631 121.223 -0.089 0.000 2.093 30 L HA -0.200 4.261 4.340 0.201 0.000 0.208 30 L C 2.087 178.894 176.870 -0.105 0.000 1.085 30 L CA 0.939 55.729 54.840 -0.083 0.000 0.755 30 L CB -0.568 41.458 42.059 -0.056 0.000 0.904 30 L HN 0.245 nan 8.230 nan 0.000 0.435 31 D N 0.118 120.453 120.400 -0.109 0.000 2.178 31 D HA -0.111 4.649 4.640 0.201 0.000 0.202 31 D C 2.176 178.376 176.300 -0.167 0.000 0.974 31 D CA 1.427 55.362 54.000 -0.108 0.000 0.841 31 D CB 0.077 40.826 40.800 -0.085 0.000 0.953 31 D HN 0.340 nan 8.370 nan 0.000 0.478 32 A N 0.576 123.235 122.820 -0.268 0.000 1.984 32 A HA 0.297 4.738 4.320 0.201 0.000 0.214 32 A C 1.632 178.807 177.584 -0.682 0.000 1.173 32 A CA 0.727 52.487 52.037 -0.462 0.000 0.673 32 A CB -0.051 18.603 19.000 -0.577 0.000 0.830 32 A HN 0.143 nan 8.150 nan 0.000 0.453 33 A N 0.944 123.448 122.820 -0.528 0.000 3.037 33 A HA 0.504 4.945 4.320 0.201 0.000 0.272 33 A C 0.276 177.828 177.584 -0.054 0.000 1.723 33 A CA 0.275 52.145 52.037 -0.278 0.000 1.413 33 A CB -1.393 17.588 19.000 -0.032 0.000 1.112 33 A HN 1.139 nan 8.150 nan 0.000 0.606 34 V N -1.789 118.105 119.914 -0.033 0.000 3.141 34 V HA 0.976 5.217 4.120 0.201 0.000 0.312 34 V C 0.809 176.939 176.094 0.061 0.000 1.157 34 V CA -0.082 62.224 62.300 0.010 0.000 1.041 34 V CB 0.810 32.620 31.823 -0.021 0.000 1.071 34 V HN 2.044 nan 8.190 nan 0.000 0.441 35 G N 1.474 110.302 108.800 0.047 0.000 2.611 35 G HA2 -0.286 3.795 3.960 0.201 0.000 0.301 35 G HA3 -0.286 3.795 3.960 0.201 0.000 0.301 35 G C 0.281 175.223 174.900 0.069 0.000 1.233 35 G CA 0.867 45.997 45.100 0.049 0.000 0.993 35 G HN 1.028 nan 8.290 nan 0.000 0.553 36 D N 0.059 120.500 120.400 0.069 0.000 2.349 36 D HA 0.093 4.854 4.640 0.201 0.000 0.224 36 D C 0.920 177.260 176.300 0.066 0.000 1.029 36 D CA 0.262 54.292 54.000 0.051 0.000 0.879 36 D CB -0.095 40.722 40.800 0.028 0.000 0.906 36 D HN 0.360 nan 8.370 nan 0.000 0.528 37 Y N 3.168 123.462 120.300 -0.011 0.000 2.805 37 Y HA -0.010 4.660 4.550 0.199 0.000 0.331 37 Y C -1.520 174.369 175.900 -0.019 0.000 1.241 37 Y CA -1.261 56.831 58.100 -0.013 0.000 1.546 37 Y CB 0.828 39.281 38.460 -0.010 0.000 1.248 37 Y HN -0.071 nan 8.280 nan 0.000 0.559 38 P HA 0.291 nan 4.420 nan 0.000 0.236 38 P C -1.216 175.953 177.300 -0.218 0.000 1.709 38 P CA 0.430 63.363 63.100 -0.279 0.000 0.942 38 P CB -0.180 31.338 31.700 -0.303 0.000 1.615 39 A N 0.230 123.005 122.820 -0.075 0.000 2.601 39 A HA 0.810 5.250 4.320 0.201 0.000 0.291 39 A C -1.065 176.613 177.584 0.156 0.000 1.075 39 A CA -0.697 51.366 52.037 0.044 0.000 0.671 39 A CB 1.768 20.800 19.000 0.053 0.000 1.277 39 A HN -0.048 nan 8.150 nan 0.000 0.417 40 R N -0.012 120.544 120.500 0.093 0.000 2.698 40 R HA 0.540 5.000 4.340 0.201 0.000 0.275 40 R C -1.419 174.910 176.300 0.047 0.000 1.001 40 R CA -0.718 55.427 56.100 0.075 0.000 0.896 40 R CB 1.831 32.161 30.300 0.049 0.000 1.218 40 R HN 0.536 nan 8.270 nan 0.000 0.462 41 V N 3.205 123.135 119.914 0.027 0.000 2.405 41 V HA 0.041 4.281 4.120 0.201 0.000 0.264 41 V C 1.628 177.719 176.094 -0.006 0.000 1.048 41 V CA -0.129 62.172 62.300 0.002 0.000 0.966 41 V CB 0.920 32.734 31.823 -0.016 0.000 1.015 41 V HN 0.709 nan 8.190 nan 0.000 0.477 42 V N 2.149 122.056 119.914 -0.012 0.000 3.174 42 V HA 0.686 4.927 4.120 0.201 0.000 0.254 42 V C 0.717 176.768 176.094 -0.072 0.000 1.120 42 V CA 0.918 63.213 62.300 -0.008 0.000 1.114 42 V CB -0.053 31.789 31.823 0.032 0.000 0.756 42 V HN 0.947 nan 8.190 nan 0.000 0.467 43 A N -0.827 121.914 122.820 -0.132 0.000 2.608 43 A HA 0.756 5.196 4.320 0.201 0.000 0.292 43 A C -1.337 176.166 177.584 -0.134 0.000 1.066 43 A CA -0.290 51.625 52.037 -0.204 0.000 0.676 43 A CB 1.789 20.405 19.000 -0.640 0.000 1.277 43 A HN 0.426 nan 8.150 nan 0.000 0.413 44 V N 0.811 120.622 119.914 -0.171 0.000 2.487 44 V HA 0.712 4.953 4.120 0.201 0.000 0.298 44 V C 0.646 176.359 176.094 -0.635 0.000 1.028 44 V CA 0.066 62.203 62.300 -0.271 0.000 0.860 44 V CB 1.784 33.499 31.823 -0.180 0.000 0.991 44 V HN 1.428 nan 8.190 nan 0.000 0.427 45 G N 3.300 111.560 108.800 -0.899 0.000 2.372 45 G HA2 0.684 4.764 3.960 0.201 0.000 0.323 45 G HA3 0.684 4.764 3.960 0.201 0.000 0.323 45 G C -0.679 173.875 174.900 -0.577 0.000 1.152 45 G CA -0.417 43.804 45.100 -1.464 0.000 0.906 45 G HN 0.976 nan 8.290 nan 0.000 0.460 46 V N -0.001 119.715 119.914 -0.330 0.000 3.074 46 V HA 0.742 4.982 4.120 0.201 0.000 0.314 46 V C -0.229 175.978 176.094 0.187 0.000 1.117 46 V CA -0.846 61.465 62.300 0.018 0.000 1.014 46 V CB 2.520 34.338 31.823 -0.007 0.000 1.057 46 V HN 0.620 nan 8.190 nan 0.000 0.438 47 D N 0.470 121.039 120.400 0.281 0.000 2.462 47 D HA 0.246 5.007 4.640 0.201 0.000 0.221 47 D C 0.357 176.728 176.300 0.119 0.000 1.173 47 D CA -0.118 54.036 54.000 0.258 0.000 0.831 47 D CB 0.208 41.145 40.800 0.228 0.000 1.001 47 D HN 0.950 nan 8.370 nan 0.000 0.499 48 R N -1.260 119.289 120.500 0.082 0.000 2.828 48 R HA 0.168 4.629 4.340 0.201 0.000 0.280 48 R C -1.508 174.810 176.300 0.029 0.000 1.020 48 R CA -0.797 55.327 56.100 0.040 0.000 0.855 48 R CB 0.395 30.698 30.300 0.007 0.000 1.278 48 R HN -0.206 nan 8.270 nan 0.000 0.495 49 E N 1.309 121.520 120.200 0.019 0.000 2.415 49 E HA 0.287 4.757 4.350 0.201 0.000 0.263 49 E C 0.129 176.731 176.600 0.004 0.000 0.995 49 E CA 0.288 56.695 56.400 0.011 0.000 0.915 49 E CB 0.821 30.526 29.700 0.008 0.000 0.951 49 E HN 0.710 nan 8.360 nan 0.000 0.449 50 C N 0.571 119.871 119.300 0.001 0.000 3.306 50 C HA 0.419 5.000 4.460 0.201 0.000 0.335 50 C C 1.234 176.220 174.990 -0.007 0.000 1.382 50 C CA -1.022 57.995 59.018 -0.003 0.000 1.254 50 C CB 1.491 29.232 27.740 0.001 0.000 1.555 50 C HN 0.911 nan 8.230 nan 0.000 0.463 51 R N 1.455 121.950 120.500 -0.009 0.000 2.096 51 R HA 0.029 4.490 4.340 0.201 0.000 0.235 51 R C 2.100 178.391 176.300 -0.016 0.000 1.127 51 R CA 2.643 58.736 56.100 -0.013 0.000 0.968 51 R CB -0.742 29.550 30.300 -0.014 0.000 0.861 51 R HN 1.048 nan 8.270 nan 0.000 0.440 52 A N 0.377 123.188 122.820 -0.015 0.000 1.940 52 A HA -0.124 4.316 4.320 0.201 0.000 0.219 52 A C 2.389 179.954 177.584 -0.032 0.000 1.176 52 A CA 1.837 53.861 52.037 -0.023 0.000 0.631 52 A CB -1.042 17.947 19.000 -0.018 0.000 0.814 52 A HN 0.540 nan 8.150 nan 0.000 0.446 53 A N -0.442 122.361 122.820 -0.028 0.000 1.930 53 A HA -0.136 4.304 4.320 0.201 0.000 0.217 53 A C 1.921 179.491 177.584 -0.023 0.000 1.175 53 A CA 1.606 53.623 52.037 -0.033 0.000 0.627 53 A CB -0.444 18.542 19.000 -0.023 0.000 0.815 53 A HN 0.641 nan 8.150 nan 0.000 0.443 54 E N -0.304 119.886 120.200 -0.017 0.000 2.047 54 E HA -0.131 4.340 4.350 0.201 0.000 0.191 54 E C 1.865 178.456 176.600 -0.016 0.000 0.987 54 E CA 1.232 57.624 56.400 -0.013 0.000 0.799 54 E CB -0.270 29.423 29.700 -0.011 0.000 0.752 54 E HN 0.686 nan 8.360 nan 0.000 0.449 55 I N 1.202 121.760 120.570 -0.020 0.000 2.179 55 I HA -0.296 3.994 4.170 0.201 0.000 0.242 55 I C 2.561 178.663 176.117 -0.025 0.000 1.088 55 I CA 1.019 62.306 61.300 -0.022 0.000 1.357 55 I CB -0.361 37.624 38.000 -0.025 0.000 1.051 55 I HN 0.093 nan 8.210 nan 0.000 0.409 56 A N 0.829 123.631 122.820 -0.031 0.000 1.873 56 A HA -0.280 4.160 4.320 0.201 0.000 0.218 56 A C 2.532 180.103 177.584 -0.022 0.000 1.193 56 A CA 2.385 54.402 52.037 -0.034 0.000 0.629 56 A CB -1.079 17.891 19.000 -0.049 0.000 0.826 56 A HN 0.461 nan 8.150 nan 0.000 0.447 57 A N -0.896 121.914 122.820 -0.016 0.000 1.933 57 A HA -0.121 4.319 4.320 0.201 0.000 0.218 57 A C 1.954 179.535 177.584 -0.005 0.000 1.175 57 A CA 2.080 54.114 52.037 -0.006 0.000 0.628 57 A CB -0.465 18.534 19.000 -0.001 0.000 0.814 57 A HN 0.525 nan 8.150 nan 0.000 0.444 58 E N 0.088 120.282 120.200 -0.009 0.000 2.204 58 E HA 0.004 4.474 4.350 0.201 0.000 0.194 58 E C 1.598 178.193 176.600 -0.009 0.000 0.989 58 E CA 1.099 57.494 56.400 -0.008 0.000 0.824 58 E CB -0.297 29.397 29.700 -0.010 0.000 0.756 58 E HN 0.498 nan 8.360 nan 0.000 0.477 59 A N -0.665 122.147 122.820 -0.012 0.000 2.302 59 A HA 0.221 4.661 4.320 0.201 0.000 0.219 59 A C 0.777 178.356 177.584 -0.008 0.000 1.243 59 A CA 0.674 52.704 52.037 -0.013 0.000 0.856 59 A CB -0.202 18.786 19.000 -0.020 0.000 0.893 59 A HN 0.082 nan 8.150 nan 0.000 0.491 60 S N -1.811 113.887 115.700 -0.003 0.000 3.476 60 S HA -0.137 4.453 4.470 0.201 0.000 0.309 60 S C 0.186 174.789 174.600 0.006 0.000 1.222 60 S CA 0.742 58.944 58.200 0.004 0.000 0.922 60 S CB -2.062 61.141 63.200 0.006 0.000 1.023 60 S HN 0.533 nan 8.310 nan 0.000 0.591 61 V N 2.827 122.739 119.914 -0.002 0.000 2.406 61 V HA 0.296 4.536 4.120 0.201 0.000 0.272 61 V C -1.791 174.304 176.094 0.001 0.000 1.043 61 V CA -1.778 60.518 62.300 -0.006 0.000 0.915 61 V CB 0.815 32.624 31.823 -0.024 0.000 0.988 61 V HN 0.055 nan 8.190 nan 0.000 0.466 62 P HA 0.058 nan 4.420 nan 0.000 0.264 62 P C -0.714 176.612 177.300 0.042 0.000 1.183 62 P CA 0.227 63.364 63.100 0.061 0.000 0.763 62 P CB 0.376 32.150 31.700 0.122 0.000 0.807 63 V N 4.715 124.665 119.914 0.060 0.000 2.448 63 V HA 0.494 4.735 4.120 0.201 0.000 0.295 63 V C -0.116 176.045 176.094 0.112 0.000 1.025 63 V CA -0.477 61.822 62.300 -0.003 0.000 0.859 63 V CB 0.777 32.581 31.823 -0.031 0.000 0.988 63 V HN 0.408 nan 8.190 nan 0.000 0.431 64 F N 1.635 121.609 119.950 0.040 0.000 2.480 64 F HA 0.863 5.477 4.527 0.144 0.000 0.329 64 F C 0.020 175.873 175.800 0.088 0.000 1.091 64 F CA -0.612 57.441 58.000 0.087 0.000 0.972 64 F CB 1.539 40.628 39.000 0.148 0.000 1.150 64 F HN 0.307 nan 8.300 nan 0.000 0.467 65 T N 3.227 117.905 114.554 0.206 0.000 2.786 65 T HA 0.566 5.037 4.350 0.201 0.000 0.283 65 T C -0.872 173.989 174.700 0.269 0.000 0.992 65 T CA -0.621 61.573 62.100 0.157 0.000 0.954 65 T CB 1.469 70.412 68.868 0.125 0.000 0.934 65 T HN 0.561 nan 8.240 nan 0.000 0.440 66 V N 4.740 124.846 119.914 0.320 0.000 2.325 66 V HA 0.424 4.664 4.120 0.201 0.000 0.280 66 V C 0.161 176.607 176.094 0.586 0.000 1.016 66 V CA -0.959 61.584 62.300 0.405 0.000 0.818 66 V CB 0.896 32.873 31.823 0.257 0.000 1.019 66 V HN 0.715 nan 8.190 nan 0.000 0.434 67 R N 2.553 123.340 120.500 0.478 0.000 2.297 67 R HA 0.346 4.806 4.340 0.201 0.000 0.308 67 R C 1.034 177.597 176.300 0.439 0.000 1.029 67 R CA -0.713 55.605 56.100 0.363 0.000 0.929 67 R CB 1.433 31.849 30.300 0.193 0.000 1.046 67 R HN 0.605 nan 8.270 nan 0.000 0.461 68 L N 3.839 125.142 121.223 0.133 0.000 2.043 68 L HA -0.206 4.254 4.340 0.201 0.000 0.212 68 L C 1.961 178.900 176.870 0.116 0.000 1.075 68 L CA 2.275 57.105 54.840 -0.017 0.000 0.752 68 L CB -0.499 41.328 42.059 -0.386 0.000 0.891 68 L HN 0.866 nan 8.230 nan 0.000 0.432 69 A N -1.469 121.388 122.820 0.062 0.000 2.178 69 A HA -0.168 4.272 4.320 0.201 0.000 0.218 69 A C 1.644 179.253 177.584 0.041 0.000 1.157 69 A CA 1.709 53.771 52.037 0.042 0.000 0.689 69 A CB -0.601 18.410 19.000 0.019 0.000 0.787 69 A HN 0.568 nan 8.150 nan 0.000 0.465 70 D N -1.158 119.277 120.400 0.058 0.000 2.349 70 D HA 0.113 4.873 4.640 0.201 0.000 0.214 70 D C -0.014 176.036 176.300 -0.418 0.000 1.063 70 D CA 0.287 54.208 54.000 -0.132 0.000 0.847 70 D CB 0.082 40.791 40.800 -0.151 0.000 0.933 70 D HN 0.534 nan 8.370 nan 0.000 0.513 71 H N -0.665 118.498 119.070 0.155 0.000 2.679 71 H HA 0.238 4.871 4.556 0.128 0.000 0.367 71 H C -1.621 173.780 175.328 0.122 0.000 1.162 71 H CA -1.477 54.664 56.048 0.155 0.000 1.181 71 H CB 2.206 32.104 29.762 0.226 0.000 1.693 71 H HN -0.235 nan 8.280 nan 0.000 0.538 72 P HA -0.040 nan 4.420 nan 0.000 0.229 72 P C 0.003 177.372 177.300 0.115 0.000 1.160 72 P CA 0.704 63.874 63.100 0.117 0.000 0.777 72 P CB 0.617 32.373 31.700 0.093 0.000 0.814 73 S N -2.998 112.797 115.700 0.157 0.000 2.672 73 S HA 0.392 4.982 4.470 0.201 0.000 0.271 73 S C 0.817 175.529 174.600 0.186 0.000 1.171 73 S CA -0.980 57.298 58.200 0.131 0.000 0.817 73 S CB 1.245 64.506 63.200 0.103 0.000 1.150 73 S HN -0.253 nan 8.310 nan 0.000 0.478 74 R N 0.571 121.156 120.500 0.141 0.000 2.081 74 R HA -0.077 4.384 4.340 0.201 0.000 0.235 74 R C 1.060 177.511 176.300 0.252 0.000 1.131 74 R CA 1.918 58.128 56.100 0.183 0.000 0.960 74 R CB -0.624 29.730 30.300 0.090 0.000 0.856 74 R HN 0.658 nan 8.270 nan 0.000 0.436 75 D N 0.574 121.078 120.400 0.173 0.000 2.117 75 D HA -0.103 4.657 4.640 0.201 0.000 0.198 75 D C 1.771 178.158 176.300 0.145 0.000 0.982 75 D CA 1.382 55.471 54.000 0.149 0.000 0.828 75 D CB -0.082 40.779 40.800 0.101 0.000 0.967 75 D HN 0.221 nan 8.370 nan 0.000 0.464 76 A N 0.104 123.019 122.820 0.158 0.000 2.015 76 A HA -0.134 4.307 4.320 0.201 0.000 0.219 76 A C 2.041 179.672 177.584 0.078 0.000 1.163 76 A CA 0.862 52.979 52.037 0.132 0.000 0.646 76 A CB -0.979 18.124 19.000 0.173 0.000 0.806 76 A HN 0.387 nan 8.150 nan 0.000 0.448 77 W N 1.173 122.475 121.300 0.004 0.000 2.388 77 W HA -0.136 4.628 4.660 0.174 0.000 0.294 77 W C 1.592 178.096 176.519 -0.025 0.000 1.212 77 W CA 1.599 58.901 57.345 -0.071 0.000 1.271 77 W CB -0.043 29.444 29.460 0.045 0.000 1.126 77 W HN 0.448 nan 8.180 nan 0.000 0.535 78 D N -0.044 120.432 120.400 0.127 0.000 2.104 78 D HA -0.214 4.546 4.640 0.201 0.000 0.194 78 D C 2.043 178.276 176.300 -0.112 0.000 0.994 78 D CA 2.240 56.242 54.000 0.004 0.000 0.830 78 D CB -0.470 40.451 40.800 0.202 0.000 0.959 78 D HN 0.108 nan 8.370 nan 0.000 0.452 79 V N 0.660 120.530 119.914 -0.073 0.000 2.343 79 V HA -0.196 4.045 4.120 0.201 0.000 0.247 79 V C 2.606 178.607 176.094 -0.155 0.000 1.051 79 V CA 1.896 64.152 62.300 -0.075 0.000 1.036 79 V CB -0.887 30.917 31.823 -0.033 0.000 0.654 79 V HN 0.376 nan 8.190 nan 0.000 0.451 80 A N -0.404 122.233 122.820 -0.304 0.000 1.897 80 A HA -0.149 4.291 4.320 0.201 0.000 0.215 80 A C 2.145 179.527 177.584 -0.337 0.000 1.181 80 A CA 1.770 53.586 52.037 -0.368 0.000 0.620 80 A CB -0.505 18.037 19.000 -0.763 0.000 0.821 80 A HN 0.485 nan 8.150 nan 0.000 0.443 81 I N -0.243 119.998 120.570 -0.547 0.000 2.286 81 I HA -0.185 4.106 4.170 0.201 0.000 0.248 81 I C 2.327 178.454 176.117 0.017 0.000 1.115 81 I CA 2.205 63.293 61.300 -0.355 0.000 1.392 81 I CB -0.267 37.277 38.000 -0.760 0.000 1.065 81 I HN 0.293 nan 8.210 nan 0.000 0.418 82 T N 0.911 115.504 114.554 0.065 0.000 2.684 82 T HA -0.190 4.280 4.350 0.201 0.000 0.267 82 T C 1.952 176.684 174.700 0.053 0.000 1.036 82 T CA 1.630 63.828 62.100 0.164 0.000 1.148 82 T CB -0.633 68.280 68.868 0.076 0.000 0.863 82 T HN 0.542 nan 8.240 nan 0.000 0.436 83 A N 1.259 124.055 122.820 -0.040 0.000 1.898 83 A HA 0.238 4.678 4.320 0.201 0.000 0.216 83 A C 2.618 180.128 177.584 -0.123 0.000 1.181 83 A CA 1.717 53.710 52.037 -0.074 0.000 0.620 83 A CB -1.012 17.940 19.000 -0.080 0.000 0.819 83 A HN 0.507 nan 8.150 nan 0.000 0.442 84 A N -1.022 121.708 122.820 -0.150 0.000 1.969 84 A HA -0.026 4.414 4.320 0.201 0.000 0.218 84 A C 2.268 179.476 177.584 -0.627 0.000 1.169 84 A CA 2.135 53.970 52.037 -0.337 0.000 0.635 84 A CB -1.057 17.834 19.000 -0.181 0.000 0.810 84 A HN 0.423 nan 8.150 nan 0.000 0.445 85 T N 0.286 114.661 114.554 -0.298 0.000 2.737 85 T HA 0.031 4.501 4.350 0.201 0.000 0.265 85 T C 2.239 176.909 174.700 -0.049 0.000 1.038 85 T CA 1.415 63.419 62.100 -0.160 0.000 1.144 85 T CB -0.413 68.498 68.868 0.072 0.000 0.866 85 T HN 0.563 nan 8.240 nan 0.000 0.434 86 A N 1.517 124.390 122.820 0.088 0.000 1.972 86 A HA 0.181 4.622 4.320 0.201 0.000 0.219 86 A C 2.621 180.183 177.584 -0.037 0.000 1.169 86 A CA 1.670 53.797 52.037 0.151 0.000 0.635 86 A CB -1.027 18.000 19.000 0.045 0.000 0.810 86 A HN 0.499 nan 8.150 nan 0.000 0.446 87 A N -1.042 121.668 122.820 -0.183 0.000 2.024 87 A HA -0.209 4.231 4.320 0.201 0.000 0.220 87 A C 1.815 179.168 177.584 -0.386 0.000 1.164 87 A CA 1.514 53.370 52.037 -0.302 0.000 0.643 87 A CB -0.849 17.902 19.000 -0.415 0.000 0.806 87 A HN 0.701 nan 8.150 nan 0.000 0.451 88 H N -0.637 118.346 119.070 -0.145 0.000 2.539 88 H HA 0.105 4.774 4.556 0.188 0.000 0.267 88 H C -0.221 175.087 175.328 -0.034 0.000 0.982 88 H CA 0.653 56.650 56.048 -0.086 0.000 1.146 88 H CB -0.061 29.650 29.762 -0.086 0.000 1.382 88 H HN 0.644 nan 8.280 nan 0.000 0.577 89 E N 0.467 120.701 120.200 0.057 0.000 2.228 89 E HA -0.145 4.326 4.350 0.201 0.000 0.213 89 E C -2.384 174.270 176.600 0.090 0.000 1.282 89 E CA -0.267 56.176 56.400 0.072 0.000 0.707 89 E CB -0.885 28.831 29.700 0.027 0.000 1.150 89 E HN 0.477 nan 8.360 nan 0.000 0.362 90 P HA 0.014 nan 4.420 nan 0.000 0.272 90 P C 0.153 177.495 177.300 0.071 0.000 1.230 90 P CA -0.016 63.109 63.100 0.043 0.000 0.788 90 P CB 0.712 32.372 31.700 -0.067 0.000 0.949 91 D N 0.054 120.476 120.400 0.037 0.000 2.338 91 D HA 0.162 4.922 4.640 0.201 0.000 0.208 91 D C 0.473 176.789 176.300 0.027 0.000 0.997 91 D CA 0.928 54.950 54.000 0.036 0.000 0.880 91 D CB 0.498 41.305 40.800 0.012 0.000 0.980 91 D HN 0.271 nan 8.370 nan 0.000 0.509 92 L N 0.637 121.860 121.223 0.000 0.000 2.445 92 L HA 0.424 4.884 4.340 0.201 0.000 0.262 92 L C -1.069 175.771 176.870 -0.050 0.000 0.974 92 L CA -0.859 53.973 54.840 -0.013 0.000 0.822 92 L CB 3.301 45.355 42.059 -0.008 0.000 1.339 92 L HN -0.382 nan 8.230 nan 0.000 0.409 93 V N 2.928 122.806 119.914 -0.060 0.000 2.444 93 V HA 0.431 4.671 4.120 0.201 0.000 0.294 93 V C -0.233 175.834 176.094 -0.045 0.000 1.022 93 V CA -0.672 61.579 62.300 -0.081 0.000 0.850 93 V CB 2.194 33.952 31.823 -0.108 0.000 0.992 93 V HN 0.417 nan 8.190 nan 0.000 0.426 94 V N 3.628 123.509 119.914 -0.055 0.000 2.394 94 V HA 0.360 4.600 4.120 0.201 0.000 0.282 94 V C 0.576 176.629 176.094 -0.069 0.000 1.031 94 V CA -0.227 62.046 62.300 -0.046 0.000 0.881 94 V CB 1.834 33.639 31.823 -0.029 0.000 0.982 94 V HN 0.888 nan 8.190 nan 0.000 0.451 95 S N 4.519 120.190 115.700 -0.049 0.000 2.400 95 S HA 0.575 5.165 4.470 0.201 0.000 0.295 95 S C 0.242 174.856 174.600 0.023 0.000 1.113 95 S CA -0.129 58.058 58.200 -0.021 0.000 1.064 95 S CB 0.221 63.446 63.200 0.041 0.000 0.990 95 S HN 1.040 nan 8.310 nan 0.000 0.502 96 A N 3.962 126.799 122.820 0.027 0.000 2.938 96 A HA 0.644 5.085 4.320 0.201 0.000 0.344 96 A C 1.031 178.652 177.584 0.062 0.000 1.142 96 A CA -0.258 51.798 52.037 0.032 0.000 0.841 96 A CB -0.630 18.370 19.000 -0.001 0.000 1.083 96 A HN 1.864 nan 8.150 nan 0.000 0.479 97 G N 0.114 108.966 108.800 0.086 0.000 2.137 97 G HA2 -0.227 3.853 3.960 0.201 0.000 0.237 97 G HA3 -0.227 3.853 3.960 0.201 0.000 0.237 97 G C -0.091 174.891 174.900 0.135 0.000 1.002 97 G CA 0.166 45.316 45.100 0.083 0.000 0.702 97 G HN 0.991 nan 8.290 nan 0.000 0.515 98 F N 0.902 120.843 119.950 -0.015 0.000 2.443 98 F HA 0.670 5.308 4.527 0.185 0.000 0.353 98 F C 1.473 177.264 175.800 -0.016 0.000 1.101 98 F CA -0.816 57.173 58.000 -0.018 0.000 1.226 98 F CB 0.691 39.678 39.000 -0.022 0.000 1.140 98 F HN 0.051 nan 8.300 nan 0.000 0.557 99 M N 5.458 124.717 119.600 -0.569 0.000 2.405 99 M HA 0.249 4.849 4.480 0.201 0.000 0.292 99 M C -0.222 175.752 176.300 -0.544 0.000 1.111 99 M CA -0.015 55.028 55.300 -0.428 0.000 0.979 99 M CB 0.127 32.553 32.600 -0.290 0.000 1.426 99 M HN 0.301 nan 8.290 nan 0.000 0.509 100 R N 1.097 121.084 120.500 -0.854 0.000 2.589 100 R HA 0.570 5.030 4.340 0.201 0.000 0.293 100 R C -0.544 175.637 176.300 -0.198 0.000 0.963 100 R CA -0.726 55.019 56.100 -0.593 0.000 0.905 100 R CB 1.967 31.754 30.300 -0.855 0.000 1.144 100 R HN 0.191 nan 8.270 nan 0.000 0.459 101 I N 3.608 124.128 120.570 -0.083 0.000 2.533 101 I HA -0.001 4.290 4.170 0.201 0.000 0.284 101 I C 0.457 176.691 176.117 0.196 0.000 1.109 101 I CA 0.013 61.349 61.300 0.060 0.000 1.412 101 I CB 0.387 38.408 38.000 0.036 0.000 1.396 101 I HN 0.225 nan 8.210 nan 0.000 0.543 102 L N 6.997 128.333 121.223 0.189 0.000 2.361 102 L HA 0.307 4.768 4.340 0.201 0.000 0.278 102 L C 1.040 178.038 176.870 0.213 0.000 1.113 102 L CA -0.225 54.707 54.840 0.155 0.000 0.849 102 L CB 0.291 42.289 42.059 -0.101 0.000 1.155 102 L HN 0.664 nan 8.230 nan 0.000 0.452 103 G N 3.147 112.109 108.800 0.269 0.000 2.588 103 G HA2 0.285 4.365 3.960 0.201 0.000 0.281 103 G HA3 0.285 4.365 3.960 0.201 0.000 0.281 103 G C -1.576 173.457 174.900 0.222 0.000 1.236 103 G CA -0.872 44.368 45.100 0.233 0.000 0.969 103 G HN 0.475 nan 8.290 nan 0.000 0.504 104 P HA -0.154 nan 4.420 nan 0.000 0.216 104 P C 1.476 178.845 177.300 0.114 0.000 1.153 104 P CA 1.192 64.360 63.100 0.112 0.000 0.858 104 P CB 0.213 31.956 31.700 0.071 0.000 0.789 105 Q N -1.223 118.649 119.800 0.121 0.000 2.079 105 Q HA -0.103 4.357 4.340 0.201 0.000 0.200 105 Q C 2.211 178.271 176.000 0.101 0.000 0.974 105 Q CA 1.065 56.915 55.803 0.077 0.000 0.840 105 Q CB -1.224 27.548 28.738 0.056 0.000 0.898 105 Q HN 0.287 nan 8.270 nan 0.000 0.430 106 F N 1.055 121.049 119.950 0.074 0.000 2.095 106 F HA -0.198 4.444 4.527 0.192 0.000 0.298 106 F C 2.014 177.931 175.800 0.194 0.000 1.104 106 F CA 1.208 59.304 58.000 0.161 0.000 1.232 106 F CB -0.060 39.047 39.000 0.178 0.000 0.987 106 F HN -0.015 nan 8.300 nan 0.000 0.475 107 L N -1.016 120.441 121.223 0.389 0.000 2.179 107 L HA -0.155 4.305 4.340 0.201 0.000 0.208 107 L C 2.691 179.643 176.870 0.136 0.000 1.096 107 L CA 1.111 56.144 54.840 0.323 0.000 0.779 107 L CB -0.842 41.387 42.059 0.284 0.000 0.922 107 L HN 0.211 nan 8.230 nan 0.000 0.443 108 S N 0.292 116.020 115.700 0.047 0.000 2.365 108 S HA -0.301 4.289 4.470 0.201 0.000 0.225 108 S C 2.195 176.720 174.600 -0.125 0.000 1.039 108 S CA 1.948 60.129 58.200 -0.032 0.000 1.033 108 S CB -0.106 63.068 63.200 -0.044 0.000 0.887 108 S HN 0.375 nan 8.310 nan 0.000 0.447 109 R N -1.325 119.005 120.500 -0.283 0.000 2.075 109 R HA 0.130 4.590 4.340 0.201 0.000 0.226 109 R C 0.935 176.823 176.300 -0.686 0.000 1.114 109 R CA 1.469 57.193 56.100 -0.626 0.000 0.972 109 R CB -0.154 29.494 30.300 -1.087 0.000 0.869 109 R HN 0.518 nan 8.270 nan 0.000 0.437 110 F N -1.081 118.752 119.950 -0.195 0.000 2.661 110 F HA 0.200 4.845 4.527 0.197 0.000 0.306 110 F C -0.193 175.638 175.800 0.052 0.000 1.094 110 F CA -0.957 56.959 58.000 -0.140 0.000 1.254 110 F CB -0.127 38.661 39.000 -0.354 0.000 1.040 110 F HN -0.058 nan 8.300 nan 0.000 0.562 111 Y N 1.345 121.721 120.300 0.127 0.000 2.712 111 Y HA 0.357 5.026 4.550 0.199 0.000 0.333 111 Y C 1.325 177.283 175.900 0.097 0.000 1.225 111 Y CA 0.885 59.062 58.100 0.128 0.000 1.499 111 Y CB 0.571 39.084 38.460 0.088 0.000 1.288 111 Y HN 0.362 nan 8.280 nan 0.000 0.575 112 G N 4.835 113.243 108.800 -0.652 0.000 2.258 112 G HA2 -0.281 3.799 3.960 0.201 0.000 0.233 112 G HA3 -0.281 3.799 3.960 0.201 0.000 0.233 112 G C 1.088 175.888 174.900 -0.166 0.000 1.006 112 G CA 0.417 45.249 45.100 -0.446 0.000 0.620 112 G HN 0.639 nan 8.290 nan 0.000 0.511 113 R N 0.155 120.627 120.500 -0.046 0.000 2.509 113 R HA 0.262 4.722 4.340 0.201 0.000 0.297 113 R C -0.268 176.055 176.300 0.038 0.000 0.951 113 R CA 0.495 56.608 56.100 0.022 0.000 1.103 113 R CB 0.947 31.307 30.300 0.101 0.000 1.283 113 R HN 0.296 nan 8.270 nan 0.000 0.534 114 T N 2.478 117.064 114.554 0.052 0.000 2.792 114 T HA 0.496 4.966 4.350 0.201 0.000 0.280 114 T C -0.934 173.776 174.700 0.017 0.000 0.990 114 T CA -0.623 61.526 62.100 0.082 0.000 0.960 114 T CB 1.513 70.527 68.868 0.243 0.000 0.939 114 T HN -0.113 nan 8.240 nan 0.000 0.439 115 L N 1.867 123.077 121.223 -0.022 0.000 2.350 115 L HA 0.699 5.160 4.340 0.201 0.000 0.260 115 L C -0.172 176.624 176.870 -0.124 0.000 1.015 115 L CA -1.216 53.571 54.840 -0.089 0.000 0.821 115 L CB 1.023 43.039 42.059 -0.070 0.000 1.370 115 L HN 0.623 nan 8.230 nan 0.000 0.416 116 N N -0.914 117.623 118.700 -0.272 0.000 2.455 116 N HA 0.735 5.595 4.740 0.201 0.000 0.278 116 N C -1.420 173.983 175.510 -0.178 0.000 1.291 116 N CA -0.242 52.678 53.050 -0.218 0.000 0.780 116 N CB 2.591 40.928 38.487 -0.251 0.000 1.520 116 N HN 0.911 nan 8.380 nan 0.000 0.486 117 T N -1.307 113.249 114.554 0.004 0.000 2.912 117 T HA 0.441 4.912 4.350 0.201 0.000 0.288 117 T C -0.967 173.867 174.700 0.224 0.000 1.030 117 T CA -0.520 61.641 62.100 0.102 0.000 1.020 117 T CB 1.842 70.756 68.868 0.077 0.000 1.056 117 T HN 0.643 nan 8.240 nan 0.000 0.480 118 H N 1.535 120.690 119.070 0.142 0.000 2.865 118 H HA 0.501 5.177 4.556 0.200 0.000 0.362 118 H C -2.753 172.633 175.328 0.097 0.000 1.114 118 H CA -1.898 54.232 56.048 0.137 0.000 1.208 118 H CB 2.637 32.504 29.762 0.174 0.000 1.727 118 H HN 0.418 nan 8.280 nan 0.000 0.534 119 P HA 0.358 nan 4.420 nan 0.000 0.208 119 P C -1.208 175.982 177.300 -0.182 0.000 1.837 119 P CA 0.125 63.090 63.100 -0.224 0.000 0.953 119 P CB 0.021 31.563 31.700 -0.262 0.000 1.870 120 A N 0.754 123.596 122.820 0.037 0.000 2.564 120 A HA 0.559 4.999 4.320 0.201 0.000 0.291 120 A C -1.277 176.439 177.584 0.220 0.000 1.102 120 A CA -0.677 51.465 52.037 0.176 0.000 0.660 120 A CB 0.551 19.747 19.000 0.327 0.000 1.283 120 A HN 0.102 nan 8.150 nan 0.000 0.430 121 L N 1.843 123.173 121.223 0.180 0.000 2.397 121 L HA 0.277 4.738 4.340 0.201 0.000 0.263 121 L C -0.410 176.499 176.870 0.064 0.000 1.136 121 L CA -0.234 54.673 54.840 0.111 0.000 1.019 121 L CB -0.314 41.793 42.059 0.080 0.000 1.352 121 L HN 0.543 nan 8.230 nan 0.000 0.420 122 L N 4.565 125.822 121.223 0.057 0.000 2.605 122 L HA -0.042 4.418 4.340 0.201 0.000 0.296 122 L C -0.970 175.859 176.870 -0.069 0.000 1.255 122 L CA -0.576 54.229 54.840 -0.058 0.000 0.879 122 L CB 0.260 42.231 42.059 -0.146 0.000 1.124 122 L HN 0.389 nan 8.230 nan 0.000 0.507 123 P HA 0.111 nan 4.420 nan 0.000 0.261 123 P C -0.029 177.157 177.300 -0.190 0.000 1.352 123 P CA 0.005 63.016 63.100 -0.148 0.000 0.891 123 P CB 0.512 32.132 31.700 -0.133 0.000 1.383 124 A N 0.274 122.971 122.820 -0.206 0.000 2.386 124 A HA 0.377 4.817 4.320 0.201 0.000 0.248 124 A C 0.044 177.492 177.584 -0.226 0.000 1.082 124 A CA -0.243 51.547 52.037 -0.412 0.000 0.789 124 A CB -0.851 17.869 19.000 -0.467 0.000 1.025 124 A HN 0.103 nan 8.150 nan 0.000 0.490 125 F N -0.868 119.055 119.950 -0.045 0.000 2.943 125 F HA -0.151 4.496 4.527 0.200 0.000 0.258 125 F C -1.630 174.251 175.800 0.134 0.000 0.995 125 F CA 0.670 58.686 58.000 0.026 0.000 0.896 125 F CB -2.158 36.859 39.000 0.028 0.000 0.821 125 F HN 0.505 nan 8.300 nan 0.000 0.828 126 P HA 0.558 nan 4.420 nan 0.000 0.279 126 P C 0.847 178.234 177.300 0.144 0.000 1.282 126 P CA 0.946 64.038 63.100 -0.013 0.000 0.788 126 P CB 1.552 33.165 31.700 -0.144 0.000 1.139 127 G N -0.799 108.082 108.800 0.135 0.000 2.610 127 G HA2 -0.142 3.938 3.960 0.201 0.000 0.304 127 G HA3 -0.142 3.938 3.960 0.201 0.000 0.304 127 G C 0.606 175.605 174.900 0.166 0.000 1.309 127 G CA 0.194 45.363 45.100 0.115 0.000 0.906 127 G HN 0.664 nan 8.290 nan 0.000 0.521 128 T N -3.452 111.124 114.554 0.037 0.000 3.065 128 T HA 0.232 4.702 4.350 0.201 0.000 0.252 128 T C 1.146 175.925 174.700 0.132 0.000 1.099 128 T CA 1.609 63.730 62.100 0.035 0.000 1.063 128 T CB 0.032 68.851 68.868 -0.081 0.000 0.948 128 T HN 0.704 nan 8.240 nan 0.000 0.506 129 H N 0.339 119.447 119.070 0.062 0.000 2.503 129 H HA 0.425 5.101 4.556 0.201 0.000 0.296 129 H C 1.987 177.318 175.328 0.005 0.000 1.097 129 H CA -0.715 55.350 56.048 0.027 0.000 1.055 129 H CB 0.249 30.030 29.762 0.033 0.000 1.580 129 H HN 0.418 nan 8.280 nan 0.000 0.546 130 G N 0.403 109.270 108.800 0.113 0.000 2.469 130 G HA2 -0.254 3.826 3.960 0.201 0.000 0.219 130 G HA3 -0.254 3.826 3.960 0.201 0.000 0.219 130 G C 1.573 176.390 174.900 -0.139 0.000 1.150 130 G CA 1.070 46.205 45.100 0.059 0.000 0.763 130 G HN 0.248 nan 8.290 nan 0.000 0.561 131 V N 1.253 121.029 119.914 -0.231 0.000 2.323 131 V HA -0.007 4.233 4.120 0.201 0.000 0.244 131 V C 3.276 179.227 176.094 -0.238 0.000 1.041 131 V CA 1.860 63.980 62.300 -0.300 0.000 1.025 131 V CB -0.875 30.680 31.823 -0.447 0.000 0.656 131 V HN 0.461 nan 8.190 nan 0.000 0.451 132 A N 0.007 122.724 122.820 -0.171 0.000 1.933 132 A HA -0.233 4.208 4.320 0.201 0.000 0.218 132 A C 1.968 179.454 177.584 -0.163 0.000 1.175 132 A CA 1.968 53.908 52.037 -0.161 0.000 0.628 132 A CB -0.615 18.261 19.000 -0.207 0.000 0.814 132 A HN 0.521 nan 8.150 nan 0.000 0.444 133 D N 0.150 120.462 120.400 -0.147 0.000 2.117 133 D HA -0.057 4.703 4.640 0.201 0.000 0.197 133 D C 2.247 178.224 176.300 -0.537 0.000 0.987 133 D CA 1.555 55.464 54.000 -0.151 0.000 0.829 133 D CB -0.441 40.397 40.800 0.064 0.000 0.961 133 D HN 0.412 nan 8.370 nan 0.000 0.460 134 A N 0.587 122.796 122.820 -1.019 0.000 1.902 134 A HA -0.142 4.298 4.320 0.201 0.000 0.217 134 A C 2.158 179.469 177.584 -0.454 0.000 1.181 134 A CA 0.985 52.257 52.037 -1.275 0.000 0.623 134 A CB -0.724 17.748 19.000 -0.880 0.000 0.818 134 A HN 0.237 nan 8.150 nan 0.000 0.443 135 L N -0.315 120.733 121.223 -0.293 0.000 2.046 135 L HA -0.065 4.395 4.340 0.201 0.000 0.208 135 L C 2.678 179.498 176.870 -0.084 0.000 1.077 135 L CA 2.142 56.895 54.840 -0.145 0.000 0.747 135 L CB -0.665 41.322 42.059 -0.120 0.000 0.896 135 L HN 0.342 nan 8.230 nan 0.000 0.432 136 A N -1.951 120.826 122.820 -0.072 0.000 1.969 136 A HA -0.248 4.193 4.320 0.201 0.000 0.218 136 A C 2.221 179.826 177.584 0.036 0.000 1.169 136 A CA 1.473 53.503 52.037 -0.011 0.000 0.635 136 A CB -1.012 17.998 19.000 0.016 0.000 0.810 136 A HN 0.573 nan 8.150 nan 0.000 0.445 137 Y N -0.042 120.232 120.300 -0.043 0.000 2.373 137 Y HA 0.198 4.869 4.550 0.201 0.000 0.293 137 Y C 1.729 177.657 175.900 0.047 0.000 1.129 137 Y CA 1.037 59.176 58.100 0.065 0.000 1.226 137 Y CB -0.029 38.587 38.460 0.261 0.000 1.000 137 Y HN 0.489 nan 8.280 nan 0.000 0.549 138 G N 0.393 109.237 108.800 0.073 0.000 2.136 138 G HA2 -0.263 3.817 3.960 0.201 0.000 0.242 138 G HA3 -0.263 3.817 3.960 0.201 0.000 0.242 138 G C 0.148 175.105 174.900 0.094 0.000 0.989 138 G CA 0.143 45.259 45.100 0.026 0.000 0.682 138 G HN 0.717 nan 8.290 nan 0.000 0.522 139 V N -2.370 117.659 119.914 0.191 0.000 3.178 139 V HA 0.527 4.767 4.120 0.201 0.000 0.306 139 V C 1.353 177.500 176.094 0.088 0.000 1.107 139 V CA 0.651 63.062 62.300 0.185 0.000 1.195 139 V CB 0.997 32.965 31.823 0.242 0.000 0.993 139 V HN 0.115 nan 8.190 nan 0.000 0.493 140 K N 1.834 122.281 120.400 0.078 0.000 2.352 140 K HA 0.360 4.800 4.320 0.201 0.000 0.194 140 K C -0.100 176.526 176.600 0.044 0.000 1.038 140 K CA 0.419 56.734 56.287 0.046 0.000 1.023 140 K CB 0.733 33.257 32.500 0.039 0.000 0.840 140 K HN 0.589 nan 8.250 nan 0.000 0.519 141 V N 1.196 121.148 119.914 0.063 0.000 2.525 141 V HA 0.270 4.510 4.120 0.201 0.000 0.299 141 V C 0.033 176.173 176.094 0.077 0.000 1.034 141 V CA -0.576 61.758 62.300 0.057 0.000 0.863 141 V CB 2.002 33.859 31.823 0.055 0.000 0.999 141 V HN 0.119 nan 8.190 nan 0.000 0.423 142 T N 2.751 117.338 114.554 0.055 0.000 2.619 142 T HA 0.970 5.440 4.350 0.201 0.000 0.244 142 T C 0.001 174.735 174.700 0.056 0.000 0.893 142 T CA 0.174 62.316 62.100 0.069 0.000 1.093 142 T CB 1.843 70.724 68.868 0.021 0.000 1.567 142 T HN 1.237 nan 8.240 nan 0.000 0.549 143 G N -0.326 108.505 108.800 0.051 0.000 2.325 143 G HA2 0.597 4.677 3.960 0.201 0.000 0.295 143 G HA3 0.597 4.677 3.960 0.201 0.000 0.295 143 G C -1.721 173.211 174.900 0.053 0.000 1.274 143 G CA 0.005 45.135 45.100 0.050 0.000 0.857 143 G HN 1.023 nan 8.290 nan 0.000 0.499 144 A N -0.782 122.076 122.820 0.063 0.000 2.401 144 A HA 0.914 5.354 4.320 0.201 0.000 0.310 144 A C -0.371 177.276 177.584 0.104 0.000 1.075 144 A CA -0.356 51.727 52.037 0.077 0.000 0.746 144 A CB 1.853 20.889 19.000 0.060 0.000 1.277 144 A HN 1.143 nan 8.150 nan 0.000 0.425 145 T N 1.315 115.961 114.554 0.152 0.000 2.824 145 T HA 0.553 5.023 4.350 0.201 0.000 0.282 145 T C -0.570 174.248 174.700 0.197 0.000 0.993 145 T CA -0.358 61.846 62.100 0.173 0.000 0.967 145 T CB 1.350 70.344 68.868 0.209 0.000 0.960 145 T HN 0.512 nan 8.240 nan 0.000 0.441 146 V N 4.514 124.517 119.914 0.148 0.000 2.435 146 V HA 0.629 4.869 4.120 0.201 0.000 0.290 146 V C -0.334 175.850 176.094 0.149 0.000 1.030 146 V CA -0.798 61.569 62.300 0.111 0.000 0.881 146 V CB 0.794 32.653 31.823 0.059 0.000 0.983 146 V HN 1.111 nan 8.190 nan 0.000 0.445 147 H N 2.233 121.337 119.070 0.056 0.000 3.012 147 H HA 0.678 5.355 4.556 0.201 0.000 0.367 147 H C -1.050 174.305 175.328 0.044 0.000 1.211 147 H CA -1.183 54.892 56.048 0.044 0.000 1.139 147 H CB 0.992 30.780 29.762 0.043 0.000 1.838 147 H HN 0.468 nan 8.280 nan 0.000 0.550 148 L N 2.371 123.639 121.223 0.075 0.000 2.525 148 L HA 0.079 4.539 4.340 0.201 0.000 0.278 148 L C -0.039 176.935 176.870 0.172 0.000 1.218 148 L CA -0.479 54.382 54.840 0.035 0.000 0.878 148 L CB 0.424 42.471 42.059 -0.020 0.000 1.127 148 L HN 0.476 nan 8.230 nan 0.000 0.492 149 V N 3.319 123.304 119.914 0.118 0.000 2.508 149 V HA 0.060 4.300 4.120 0.201 0.000 0.281 149 V C 0.237 176.556 176.094 0.375 0.000 1.041 149 V CA -0.190 62.247 62.300 0.229 0.000 1.016 149 V CB 1.113 33.039 31.823 0.172 0.000 0.984 149 V HN 0.907 nan 8.190 nan 0.000 0.478 150 D N 4.741 125.352 120.400 0.352 0.000 2.726 150 D HA 0.529 5.289 4.640 0.201 0.000 0.241 150 D C 0.994 177.401 176.300 0.178 0.000 1.150 150 D CA 0.033 54.219 54.000 0.311 0.000 1.089 150 D CB 1.064 42.016 40.800 0.253 0.000 1.260 150 D HN 0.360 nan 8.370 nan 0.000 0.637 151 A N -0.606 122.264 122.820 0.084 0.000 1.968 151 A HA 0.336 4.777 4.320 0.201 0.000 0.217 151 A C 1.426 179.052 177.584 0.069 0.000 1.169 151 A CA 1.251 53.328 52.037 0.068 0.000 0.638 151 A CB -1.217 17.794 19.000 0.018 0.000 0.812 151 A HN 0.562 nan 8.150 nan 0.000 0.446 152 G N -0.830 108.005 108.800 0.059 0.000 2.580 152 G HA2 0.439 4.519 3.960 0.201 0.000 0.278 152 G HA3 0.439 4.519 3.960 0.201 0.000 0.278 152 G C 0.076 175.014 174.900 0.063 0.000 1.212 152 G CA 0.381 45.507 45.100 0.043 0.000 0.939 152 G HN 0.534 nan 8.290 nan 0.000 0.513 153 T N -1.989 112.588 114.554 0.039 0.000 2.829 153 T HA 0.440 4.910 4.350 0.201 0.000 0.282 153 T C -0.110 174.590 174.700 0.001 0.000 0.990 153 T CA -0.106 62.026 62.100 0.055 0.000 1.028 153 T CB 1.577 70.470 68.868 0.043 0.000 0.951 153 T HN 0.536 nan 8.240 nan 0.000 0.460 154 D N 0.866 121.278 120.400 0.020 0.000 3.076 154 D HA -0.169 4.591 4.640 0.201 0.000 0.218 154 D C 1.082 177.171 176.300 -0.351 0.000 1.156 154 D CA 1.866 55.730 54.000 -0.227 0.000 0.921 154 D CB -1.711 38.905 40.800 -0.306 0.000 1.113 154 D HN 0.881 nan 8.370 nan 0.000 0.418 155 T N -3.306 111.143 114.554 -0.175 0.000 2.990 155 T HA 0.364 4.835 4.350 0.201 0.000 0.250 155 T C 1.251 175.910 174.700 -0.068 0.000 1.041 155 T CA 0.245 62.270 62.100 -0.124 0.000 1.010 155 T CB 0.686 69.531 68.868 -0.038 0.000 1.003 155 T HN 0.314 nan 8.240 nan 0.000 0.499 156 G N 2.787 111.607 108.800 0.034 0.000 2.636 156 G HA2 0.462 4.543 3.960 0.201 0.000 0.246 156 G HA3 0.462 4.543 3.960 0.201 0.000 0.246 156 G C -2.703 172.287 174.900 0.150 0.000 1.216 156 G CA -1.265 43.965 45.100 0.217 0.000 0.854 156 G HN 0.104 nan 8.290 nan 0.000 0.572 157 P HA 0.001 nan 4.420 nan 0.000 0.261 157 P C -0.007 177.367 177.300 0.123 0.000 1.173 157 P CA 0.407 63.574 63.100 0.113 0.000 0.760 157 P CB 0.387 32.151 31.700 0.106 0.000 0.783 158 I N 3.808 124.431 120.570 0.088 0.000 2.496 158 I HA 0.024 4.315 4.170 0.201 0.000 0.285 158 I C 1.627 177.792 176.117 0.080 0.000 1.080 158 I CA 0.139 61.500 61.300 0.103 0.000 1.404 158 I CB 0.541 38.577 38.000 0.059 0.000 1.403 158 I HN 0.368 nan 8.210 nan 0.000 0.539 159 L N 5.797 127.073 121.223 0.088 0.000 2.286 159 L HA 0.434 4.894 4.340 0.201 0.000 0.203 159 L C 0.675 177.577 176.870 0.052 0.000 1.068 159 L CA 0.245 55.120 54.840 0.058 0.000 0.811 159 L CB 0.050 42.137 42.059 0.048 0.000 0.989 159 L HN 0.731 nan 8.230 nan 0.000 0.467 160 A N -0.384 122.474 122.820 0.065 0.000 2.589 160 A HA 0.694 5.134 4.320 0.201 0.000 0.296 160 A C -1.453 176.171 177.584 0.067 0.000 1.062 160 A CA -0.431 51.640 52.037 0.056 0.000 0.686 160 A CB 1.608 20.639 19.000 0.053 0.000 1.282 160 A HN 0.098 nan 8.150 nan 0.000 0.404 161 Q N -0.170 119.664 119.800 0.057 0.000 2.416 161 Q HA 0.651 5.111 4.340 0.201 0.000 0.281 161 Q C -1.300 174.730 176.000 0.050 0.000 1.067 161 Q CA -0.689 55.151 55.803 0.060 0.000 0.809 161 Q CB 2.837 31.609 28.738 0.056 0.000 1.418 161 Q HN 0.762 nan 8.270 nan 0.000 0.411 162 Q N 1.772 121.602 119.800 0.051 0.000 2.309 162 Q HA 0.497 4.958 4.340 0.201 0.000 0.273 162 Q C -2.750 173.275 176.000 0.043 0.000 1.040 162 Q CA -1.716 54.112 55.803 0.042 0.000 0.834 162 Q CB 2.432 31.194 28.738 0.040 0.000 1.345 162 Q HN 0.258 nan 8.270 nan 0.000 0.414 163 P HA 0.328 nan 4.420 nan 0.000 0.278 163 P C -1.045 176.274 177.300 0.032 0.000 1.258 163 P CA -0.432 62.690 63.100 0.038 0.000 0.811 163 P CB 1.274 32.994 31.700 0.035 0.000 1.063 164 V N 1.742 121.673 119.914 0.029 0.000 2.711 164 V HA 0.307 4.547 4.120 0.201 0.000 0.304 164 V C -2.383 173.722 176.094 0.018 0.000 1.097 164 V CA -1.804 60.508 62.300 0.021 0.000 0.906 164 V CB 2.231 34.064 31.823 0.016 0.000 1.015 164 V HN 0.573 nan 8.190 nan 0.000 0.427 165 P HA 0.262 nan 4.420 nan 0.000 0.275 165 P C -0.703 176.600 177.300 0.005 0.000 1.228 165 P CA -0.090 63.019 63.100 0.013 0.000 0.786 165 P CB 1.428 33.135 31.700 0.012 0.000 0.927 166 V N 3.962 123.879 119.914 0.005 0.000 2.407 166 V HA 0.215 4.455 4.120 0.201 0.000 0.278 166 V C 0.775 176.867 176.094 -0.003 0.000 1.037 166 V CA -0.481 61.815 62.300 -0.006 0.000 0.900 166 V CB 0.698 32.515 31.823 -0.010 0.000 0.983 166 V HN 0.368 nan 8.190 nan 0.000 0.459 167 L N 3.104 124.323 121.223 -0.006 0.000 2.399 167 L HA 0.484 4.944 4.340 0.201 0.000 0.265 167 L C 0.172 177.038 176.870 -0.007 0.000 1.089 167 L CA -0.872 53.966 54.840 -0.004 0.000 0.802 167 L CB 0.926 42.983 42.059 -0.003 0.000 1.180 167 L HN 0.512 nan 8.230 nan 0.000 0.454 168 D N 1.526 121.923 120.400 -0.005 0.000 2.450 168 D HA 0.178 4.939 4.640 0.201 0.000 0.247 168 D C 1.067 177.362 176.300 -0.009 0.000 1.162 168 D CA 1.342 55.338 54.000 -0.007 0.000 0.879 168 D CB 1.207 42.004 40.800 -0.005 0.000 1.163 168 D HN 0.826 nan 8.370 nan 0.000 0.472 169 G N 2.819 111.612 108.800 -0.012 0.000 2.184 169 G HA2 -0.288 3.792 3.960 0.201 0.000 0.264 169 G HA3 -0.288 3.792 3.960 0.201 0.000 0.264 169 G C 0.274 175.166 174.900 -0.014 0.000 0.975 169 G CA 0.038 45.130 45.100 -0.012 0.000 0.642 169 G HN 0.558 nan 8.290 nan 0.000 0.536 170 D N 2.251 122.642 120.400 -0.014 0.000 2.629 170 D HA 0.336 5.096 4.640 0.201 0.000 0.228 170 D C 0.911 177.198 176.300 -0.021 0.000 1.127 170 D CA 1.161 55.151 54.000 -0.017 0.000 0.855 170 D CB 0.592 41.380 40.800 -0.021 0.000 1.180 170 D HN 0.617 nan 8.370 nan 0.000 0.484 171 D N 0.634 121.022 120.400 -0.019 0.000 2.487 171 D HA 0.078 4.839 4.640 0.201 0.000 0.262 171 D C 1.009 177.295 176.300 -0.023 0.000 1.130 171 D CA -0.596 53.390 54.000 -0.023 0.000 1.038 171 D CB 0.521 41.309 40.800 -0.019 0.000 1.142 171 D HN 0.172 nan 8.370 nan 0.000 0.575 172 E N 0.058 120.241 120.200 -0.028 0.000 2.086 172 E HA -0.312 4.159 4.350 0.201 0.000 0.200 172 E C 1.456 178.073 176.600 0.028 0.000 1.012 172 E CA 1.631 58.018 56.400 -0.021 0.000 0.812 172 E CB -0.014 29.669 29.700 -0.028 0.000 0.743 172 E HN 0.726 nan 8.360 nan 0.000 0.453 173 E N -0.891 119.323 120.200 0.024 0.000 2.047 173 E HA -0.117 4.354 4.350 0.201 0.000 0.191 173 E C 1.921 178.545 176.600 0.040 0.000 0.987 173 E CA 1.721 58.142 56.400 0.036 0.000 0.799 173 E CB 0.037 29.740 29.700 0.006 0.000 0.752 173 E HN 0.192 nan 8.360 nan 0.000 0.449 174 T N 1.570 116.135 114.554 0.018 0.000 2.812 174 T HA -0.127 4.343 4.350 0.201 0.000 0.264 174 T C 1.788 176.500 174.700 0.020 0.000 1.042 174 T CA 0.900 63.008 62.100 0.014 0.000 1.140 174 T CB -0.252 68.617 68.868 0.002 0.000 0.870 174 T HN 0.088 nan 8.240 nan 0.000 0.445 175 L N 0.775 122.005 121.223 0.010 0.000 2.012 175 L HA -0.101 4.359 4.340 0.201 0.000 0.210 175 L C 2.259 179.146 176.870 0.027 0.000 1.073 175 L CA 1.954 56.792 54.840 -0.003 0.000 0.748 175 L CB -0.837 41.196 42.059 -0.043 0.000 0.891 175 L HN 0.385 nan 8.230 nan 0.000 0.431 176 H N -1.009 118.039 119.070 -0.038 0.000 2.290 176 H HA -0.164 4.512 4.556 0.200 0.000 0.298 176 H C 2.141 177.452 175.328 -0.027 0.000 1.087 176 H CA 1.938 57.964 56.048 -0.037 0.000 1.291 176 H CB 0.186 29.926 29.762 -0.037 0.000 1.369 176 H HN 0.528 nan 8.280 nan 0.000 0.492 177 E N 1.375 121.660 120.200 0.141 0.000 2.118 177 E HA -0.235 4.235 4.350 0.201 0.000 0.195 177 E C 2.144 178.775 176.600 0.052 0.000 0.992 177 E CA 1.403 57.838 56.400 0.058 0.000 0.804 177 E CB -0.663 29.048 29.700 0.020 0.000 0.741 177 E HN 0.575 nan 8.360 nan 0.000 0.458 178 R N -0.570 119.957 120.500 0.046 0.000 2.092 178 R HA 0.035 4.495 4.340 0.201 0.000 0.231 178 R C 2.482 178.802 176.300 0.034 0.000 1.119 178 R CA 1.320 57.438 56.100 0.029 0.000 0.970 178 R CB -0.339 29.971 30.300 0.016 0.000 0.864 178 R HN 0.503 nan 8.270 nan 0.000 0.440 179 I N 0.769 121.365 120.570 0.043 0.000 2.286 179 I HA -0.234 4.056 4.170 0.201 0.000 0.245 179 I C 2.070 178.225 176.117 0.063 0.000 1.104 179 I CA 1.253 62.574 61.300 0.036 0.000 1.397 179 I CB -0.182 37.811 38.000 -0.011 0.000 1.072 179 I HN 0.120 nan 8.210 nan 0.000 0.417 180 K N 0.486 120.949 120.400 0.105 0.000 2.152 180 K HA -0.127 4.313 4.320 0.201 0.000 0.206 180 K C 2.076 178.701 176.600 0.041 0.000 1.048 180 K CA 1.109 57.444 56.287 0.080 0.000 0.933 180 K CB -0.200 32.335 32.500 0.058 0.000 0.721 180 K HN 0.185 nan 8.250 nan 0.000 0.447 181 V N 1.118 121.052 119.914 0.033 0.000 2.343 181 V HA -0.241 4.000 4.120 0.201 0.000 0.247 181 V C 2.140 178.248 176.094 0.024 0.000 1.051 181 V CA 2.073 64.386 62.300 0.021 0.000 1.036 181 V CB -0.555 31.278 31.823 0.017 0.000 0.654 181 V HN 0.375 nan 8.190 nan 0.000 0.451 182 T N -0.921 113.650 114.554 0.029 0.000 2.857 182 T HA -0.176 4.294 4.350 0.201 0.000 0.266 182 T C 1.868 176.590 174.700 0.038 0.000 1.048 182 T CA 1.522 63.641 62.100 0.032 0.000 1.139 182 T CB -0.131 68.757 68.868 0.032 0.000 0.874 182 T HN 0.593 nan 8.240 nan 0.000 0.455 183 E N 1.153 121.379 120.200 0.042 0.000 2.058 183 E HA -0.196 4.275 4.350 0.201 0.000 0.194 183 E C 2.413 179.037 176.600 0.040 0.000 0.997 183 E CA 1.079 57.508 56.400 0.048 0.000 0.801 183 E CB 0.024 29.758 29.700 0.056 0.000 0.746 183 E HN 0.386 nan 8.360 nan 0.000 0.450 184 R N -0.044 120.474 120.500 0.030 0.000 2.096 184 R HA -0.168 4.292 4.340 0.201 0.000 0.240 184 R C 2.615 178.928 176.300 0.022 0.000 1.139 184 R CA 1.799 57.910 56.100 0.019 0.000 0.952 184 R CB -0.340 29.964 30.300 0.007 0.000 0.854 184 R HN 0.146 nan 8.270 nan 0.000 0.436 185 R N 0.184 120.699 120.500 0.026 0.000 2.075 185 R HA -0.098 4.362 4.340 0.201 0.000 0.232 185 R C 2.315 178.643 176.300 0.046 0.000 1.126 185 R CA 0.917 57.036 56.100 0.032 0.000 0.963 185 R CB -0.410 29.908 30.300 0.031 0.000 0.858 185 R HN 0.081 nan 8.270 nan 0.000 0.435 186 L N 1.195 122.446 121.223 0.046 0.000 2.012 186 L HA -0.194 4.266 4.340 0.201 0.000 0.210 186 L C 2.124 179.028 176.870 0.057 0.000 1.073 186 L CA 1.604 56.476 54.840 0.053 0.000 0.748 186 L CB -0.675 41.416 42.059 0.054 0.000 0.891 186 L HN 0.222 nan 8.230 nan 0.000 0.431 187 L N -1.355 119.899 121.223 0.052 0.000 2.012 187 L HA -0.217 4.243 4.340 0.201 0.000 0.210 187 L C 2.453 179.367 176.870 0.073 0.000 1.073 187 L CA 1.758 56.628 54.840 0.051 0.000 0.748 187 L CB -0.357 41.725 42.059 0.038 0.000 0.891 187 L HN 0.147 nan 8.230 nan 0.000 0.431 188 V N 0.273 120.232 119.914 0.075 0.000 2.343 188 V HA -0.250 3.990 4.120 0.201 0.000 0.247 188 V C 2.866 179.078 176.094 0.197 0.000 1.051 188 V CA 1.627 64.000 62.300 0.121 0.000 1.036 188 V CB -0.882 30.967 31.823 0.043 0.000 0.654 188 V HN 0.577 nan 8.190 nan 0.000 0.451 189 A N -0.253 122.644 122.820 0.129 0.000 1.930 189 A HA -0.018 4.423 4.320 0.201 0.000 0.217 189 A C 2.391 180.026 177.584 0.085 0.000 1.175 189 A CA 1.809 53.913 52.037 0.111 0.000 0.627 189 A CB -0.640 18.407 19.000 0.079 0.000 0.815 189 A HN 0.545 nan 8.150 nan 0.000 0.443 190 A N -0.516 122.349 122.820 0.075 0.000 1.898 190 A HA 0.031 4.471 4.320 0.201 0.000 0.216 190 A C 2.209 179.819 177.584 0.044 0.000 1.181 190 A CA 1.679 53.749 52.037 0.056 0.000 0.620 190 A CB -0.874 18.155 19.000 0.048 0.000 0.819 190 A HN 0.348 nan 8.150 nan 0.000 0.442 191 V N -0.076 119.876 119.914 0.064 0.000 2.295 191 V HA -0.254 3.986 4.120 0.201 0.000 0.246 191 V C 3.063 179.132 176.094 -0.041 0.000 1.049 191 V CA 1.966 64.295 62.300 0.047 0.000 1.024 191 V CB -1.207 30.695 31.823 0.132 0.000 0.648 191 V HN 0.612 nan 8.190 nan 0.000 0.447 192 A N -0.117 122.656 122.820 -0.078 0.000 1.902 192 A HA -0.111 4.329 4.320 0.201 0.000 0.217 192 A C 2.403 179.889 177.584 -0.163 0.000 1.181 192 A CA 2.134 53.999 52.037 -0.287 0.000 0.623 192 A CB -0.738 18.098 19.000 -0.273 0.000 0.818 192 A HN 0.570 nan 8.150 nan 0.000 0.443 193 A N -0.508 122.293 122.820 -0.032 0.000 1.898 193 A HA 0.038 4.478 4.320 0.201 0.000 0.216 193 A C 2.166 179.783 177.584 0.056 0.000 1.181 193 A CA 1.365 53.447 52.037 0.075 0.000 0.620 193 A CB -0.561 18.520 19.000 0.136 0.000 0.819 193 A HN 0.446 nan 8.150 nan 0.000 0.442 194 L N -0.689 120.541 121.223 0.012 0.000 2.046 194 L HA -0.199 4.262 4.340 0.201 0.000 0.208 194 L C 3.089 179.932 176.870 -0.046 0.000 1.077 194 L CA 1.062 55.901 54.840 -0.001 0.000 0.747 194 L CB -0.428 41.627 42.059 -0.007 0.000 0.896 194 L HN 0.446 nan 8.230 nan 0.000 0.432 195 A N -0.691 122.073 122.820 -0.093 0.000 1.877 195 A HA -0.203 4.237 4.320 0.201 0.000 0.216 195 A C 2.351 179.833 177.584 -0.171 0.000 1.186 195 A CA 2.390 54.351 52.037 -0.126 0.000 0.620 195 A CB -0.928 17.971 19.000 -0.169 0.000 0.822 195 A HN 0.379 nan 8.150 nan 0.000 0.443 196 T N -0.954 113.437 114.554 -0.272 0.000 2.812 196 T HA -0.058 4.413 4.350 0.201 0.000 0.264 196 T C 1.488 175.896 174.700 -0.487 0.000 1.042 196 T CA 1.529 63.355 62.100 -0.456 0.000 1.140 196 T CB -0.282 68.178 68.868 -0.679 0.000 0.870 196 T HN 0.687 nan 8.240 nan 0.000 0.445 197 H N -0.566 118.481 119.070 -0.039 0.000 3.046 197 H HA 0.413 5.089 4.556 0.201 0.000 0.262 197 H C 1.575 176.888 175.328 -0.024 0.000 1.044 197 H CA 0.375 56.407 56.048 -0.028 0.000 1.209 197 H CB 0.287 30.036 29.762 -0.022 0.000 1.507 197 H HN 0.469 nan 8.280 nan 0.000 0.507 198 G N 1.374 110.205 108.800 0.051 0.000 2.645 198 G HA2 -0.213 3.867 3.960 0.201 0.000 0.246 198 G HA3 -0.213 3.867 3.960 0.201 0.000 0.246 198 G C -0.659 174.265 174.900 0.041 0.000 1.322 198 G CA 0.046 45.163 45.100 0.028 0.000 0.898 198 G HN 0.446 nan 8.290 nan 0.000 0.573 199 V N -0.915 119.009 119.914 0.017 0.000 3.077 199 V HA 0.753 4.993 4.120 0.201 0.000 0.299 199 V C -0.257 175.838 176.094 0.002 0.000 1.276 199 V CA 0.372 62.677 62.300 0.009 0.000 0.993 199 V CB 2.282 34.101 31.823 -0.007 0.000 1.076 199 V HN 1.590 nan 8.190 nan 0.000 0.434 200 T N 4.618 119.175 114.554 0.005 0.000 2.829 200 T HA 0.704 5.174 4.350 0.201 0.000 0.280 200 T C -0.993 173.715 174.700 0.012 0.000 0.999 200 T CA -0.413 61.693 62.100 0.009 0.000 0.983 200 T CB 1.622 70.496 68.868 0.010 0.000 0.968 200 T HN 0.602 nan 8.240 nan 0.000 0.446 201 V N 3.549 123.478 119.914 0.024 0.000 2.407 201 V HA 0.473 4.714 4.120 0.201 0.000 0.291 201 V C -0.477 175.647 176.094 0.050 0.000 1.018 201 V CA -0.794 61.531 62.300 0.041 0.000 0.842 201 V CB 1.625 33.485 31.823 0.061 0.000 0.996 201 V HN 0.733 nan 8.190 nan 0.000 0.426 202 V N 4.612 124.551 119.914 0.041 0.000 2.378 202 V HA 0.844 5.084 4.120 0.201 0.000 0.288 202 V C 1.063 177.179 176.094 0.037 0.000 1.016 202 V CA 0.580 62.901 62.300 0.035 0.000 0.840 202 V CB 0.468 32.305 31.823 0.023 0.000 0.994 202 V HN 1.196 nan 8.190 nan 0.000 0.431 203 G N 6.056 114.880 108.800 0.040 0.000 2.601 203 G HA2 -0.335 3.746 3.960 0.201 0.000 0.306 203 G HA3 -0.335 3.746 3.960 0.201 0.000 0.306 203 G C 0.623 175.553 174.900 0.051 0.000 1.172 203 G CA 0.833 45.955 45.100 0.036 0.000 0.966 203 G HN 1.082 nan 8.290 nan 0.000 0.542 204 R N -0.254 120.272 120.500 0.043 0.000 2.577 204 R HA 0.503 4.963 4.340 0.201 0.000 0.344 204 R C -0.150 176.179 176.300 0.048 0.000 1.037 204 R CA 0.477 56.610 56.100 0.055 0.000 1.102 204 R CB 0.210 30.535 30.300 0.042 0.000 1.313 204 R HN 0.361 nan 8.270 nan 0.000 0.561 205 T N 1.280 115.858 114.554 0.040 0.000 2.756 205 T HA 0.573 5.043 4.350 0.201 0.000 0.290 205 T C -0.532 174.186 174.700 0.030 0.000 0.985 205 T CA -0.507 61.611 62.100 0.030 0.000 0.955 205 T CB 1.565 70.445 68.868 0.020 0.000 0.930 205 T HN 0.342 nan 8.240 nan 0.000 0.451 206 A N 3.564 126.401 122.820 0.029 0.000 2.258 206 A HA 0.661 5.102 4.320 0.201 0.000 0.316 206 A C 0.323 177.916 177.584 0.015 0.000 1.279 206 A CA -0.677 51.373 52.037 0.021 0.000 0.876 206 A CB 0.344 19.356 19.000 0.021 0.000 1.170 206 A HN 0.696 nan 8.150 nan 0.000 0.520 207 T N 4.337 118.896 114.554 0.008 0.000 2.824 207 T HA 0.435 4.905 4.350 0.201 0.000 0.280 207 T C 0.717 175.416 174.700 -0.002 0.000 0.995 207 T CA -0.672 61.428 62.100 -0.000 0.000 1.009 207 T CB 0.804 69.669 68.868 -0.004 0.000 0.955 207 T HN 0.601 nan 8.240 nan 0.000 0.452 208 M N 0.000 119.594 119.600 -0.009 0.000 2.572 208 M HA 0.000 4.600 4.480 0.201 0.000 0.227 208 M CA 0.000 55.302 55.300 0.003 0.000 0.988 208 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 208 M HN 0.000 nan 8.290 nan 0.000 0.411