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 1oyj_1_B DATA FIRST_RESID 3 DATA SEQUENCE EEKELVLLDF WVSPFGQRCR IAMAEKGLEF EYREEDLGNK SDLLLRSNPV DATA SEQUENCE HRKIPVLLHA GRPVSESLVI LQYLDDAFPG TPHLLPPANS XDADAAYARA DATA SEQUENCE TARFWADYVD RKLYDCGSRL WRLKGEPQAA AGREMAEILR TLEAELGDRE DATA SEQUENCE FFGGGGGGRL GFVDVALVPF TAWFYSYERC GGFSVEEVAP RLAAWARRCG DATA SEQUENCE RIDSVVKHLP SPEKVYDFVG VLKKK 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 0.000 176.636 176.600 0.059 0.000 1.382 3 E CA 0.000 56.437 56.400 0.062 0.000 0.976 3 E CB 0.000 29.730 29.700 0.050 0.000 0.812 4 E N 0.958 121.193 120.200 0.058 0.000 1.997 4 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 4 E C 1.053 177.693 176.600 0.065 0.000 0.990 4 E CA 1.266 57.698 56.400 0.053 0.000 0.845 4 E CB -0.108 29.619 29.700 0.044 0.000 0.795 4 E HN 0.328 nan 8.360 nan 0.000 0.479 5 K N 1.097 121.541 120.400 0.074 0.000 2.180 5 K HA 0.003 4.323 4.320 -0.000 0.000 0.251 5 K C 1.173 177.852 176.600 0.132 0.000 1.014 5 K CA 0.508 56.850 56.287 0.092 0.000 0.913 5 K CB 0.374 32.923 32.500 0.083 0.000 1.008 5 K HN 0.089 nan 8.250 nan 0.000 0.490 6 E N 0.433 120.733 120.200 0.167 0.000 2.114 6 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 6 E C -0.131 176.652 176.600 0.305 0.000 1.008 6 E CA 1.220 57.774 56.400 0.257 0.000 0.810 6 E CB -0.035 29.867 29.700 0.336 0.000 0.739 6 E HN 0.350 nan 8.360 nan 0.000 0.456 7 L N 1.122 122.489 121.223 0.241 0.000 2.305 7 L HA 0.337 4.677 4.340 -0.000 0.000 0.284 7 L C -0.828 176.171 176.870 0.216 0.000 1.013 7 L CA -0.722 54.251 54.840 0.223 0.000 0.819 7 L CB 2.001 44.167 42.059 0.178 0.000 1.227 7 L HN -0.195 nan 8.230 nan 0.000 0.417 8 V N 4.558 124.575 119.914 0.171 0.000 2.487 8 V HA 0.411 4.531 4.120 -0.000 0.000 0.298 8 V C -0.571 175.579 176.094 0.094 0.000 1.028 8 V CA -0.533 61.854 62.300 0.146 0.000 0.860 8 V CB 2.332 34.215 31.823 0.100 0.000 0.991 8 V HN 0.440 nan 8.190 nan 0.000 0.427 9 L N 6.389 127.673 121.223 0.101 0.000 2.319 9 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 9 L C -0.576 176.242 176.870 -0.087 0.000 1.005 9 L CA 0.004 54.837 54.840 -0.012 0.000 0.828 9 L CB 1.235 43.257 42.059 -0.062 0.000 1.227 9 L HN 0.517 nan 8.230 nan 0.000 0.415 10 L N 5.019 126.191 121.223 -0.084 0.000 2.290 10 L HA 0.483 4.823 4.340 -0.000 0.000 0.284 10 L C -0.339 176.458 176.870 -0.122 0.000 1.078 10 L CA -0.069 54.708 54.840 -0.105 0.000 0.815 10 L CB 1.028 43.057 42.059 -0.049 0.000 1.162 10 L HN 0.645 nan 8.230 nan 0.000 0.435 11 D N 2.004 122.298 120.400 -0.176 0.000 2.768 11 D HA 0.486 5.126 4.640 -0.000 0.000 0.327 11 D C -1.817 174.544 176.300 0.102 0.000 1.302 11 D CA -0.270 53.680 54.000 -0.082 0.000 0.897 11 D CB 2.417 43.093 40.800 -0.207 0.000 1.420 11 D HN 0.127 nan 8.370 nan 0.000 0.494 12 F N 2.115 122.088 119.950 0.039 0.000 2.574 12 F HA 0.304 4.831 4.527 -0.000 0.000 0.313 12 F C 0.893 176.767 175.800 0.123 0.000 1.130 12 F CA -0.969 57.098 58.000 0.111 0.000 0.936 12 F CB 0.922 39.942 39.000 0.033 0.000 1.219 12 F HN 0.517 nan 8.300 nan 0.000 0.445 13 W N 4.698 125.752 121.300 -0.410 0.000 2.321 13 W HA -0.124 4.536 4.660 -0.000 0.000 0.306 13 W C 0.627 176.922 176.519 -0.374 0.000 1.217 13 W CA 1.998 59.175 57.345 -0.280 0.000 1.257 13 W CB -1.319 27.956 29.460 -0.309 0.000 1.145 13 W HN 0.401 nan 8.180 nan 0.000 0.509 14 V N 2.003 120.773 119.914 -1.906 0.000 3.596 14 V HA 0.088 4.208 4.120 -0.000 0.000 0.289 14 V C 1.068 176.767 176.094 -0.658 0.000 1.336 14 V CA 0.559 61.903 62.300 -1.595 0.000 1.137 14 V CB -0.728 29.461 31.823 -2.723 0.000 0.966 14 V HN 0.178 nan 8.190 nan 0.000 0.428 15 S N 1.818 117.296 115.700 -0.370 0.000 2.488 15 S HA 0.214 4.684 4.470 -0.000 0.000 0.278 15 S C -0.867 173.592 174.600 -0.235 0.000 1.259 15 S CA -0.846 57.283 58.200 -0.119 0.000 1.061 15 S CB 1.161 64.417 63.200 0.094 0.000 0.910 15 S HN 0.411 nan 8.310 nan 0.000 0.491 16 P HA -0.033 nan 4.420 nan 0.000 0.221 16 P C 0.940 177.889 177.300 -0.585 0.000 1.150 16 P CA 1.137 63.833 63.100 -0.673 0.000 0.800 16 P CB -0.075 30.809 31.700 -1.360 0.000 0.787 17 F N 0.459 120.282 119.950 -0.211 0.000 2.146 17 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 17 F C 2.752 178.484 175.800 -0.113 0.000 1.096 17 F CA 1.243 59.158 58.000 -0.141 0.000 1.275 17 F CB -1.547 37.366 39.000 -0.146 0.000 1.008 17 F HN -0.046 nan 8.300 nan 0.000 0.480 18 G N -0.610 108.238 108.800 0.080 0.000 2.422 18 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.218 18 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.218 18 G C 1.468 176.344 174.900 -0.040 0.000 1.146 18 G CA 0.461 45.572 45.100 0.019 0.000 0.769 18 G HN 0.323 nan 8.290 nan 0.000 0.547 19 Q N -0.160 119.598 119.800 -0.071 0.000 2.170 19 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 19 Q C 2.800 178.737 176.000 -0.105 0.000 0.976 19 Q CA 0.899 56.646 55.803 -0.093 0.000 0.858 19 Q CB -0.085 28.586 28.738 -0.111 0.000 0.907 19 Q HN 0.439 nan 8.270 nan 0.000 0.433 20 R N -0.349 120.095 120.500 -0.092 0.000 2.083 20 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 20 R C 2.444 178.696 176.300 -0.080 0.000 1.137 20 R CA 1.667 57.728 56.100 -0.064 0.000 0.951 20 R CB -0.541 29.743 30.300 -0.026 0.000 0.851 20 R HN 0.321 nan 8.270 nan 0.000 0.434 21 C N 0.233 119.472 119.300 -0.102 0.000 2.446 21 C HA -0.030 4.430 4.460 -0.000 0.000 0.277 21 C C 2.527 177.333 174.990 -0.307 0.000 1.275 21 C CA 0.478 59.398 59.018 -0.163 0.000 1.727 21 C CB -0.875 26.764 27.740 -0.169 0.000 2.010 21 C HN 0.464 nan 8.230 nan 0.000 0.486 22 R N 0.908 121.188 120.500 -0.367 0.000 2.083 22 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 22 R C 2.030 178.119 176.300 -0.353 0.000 1.137 22 R CA 1.515 57.289 56.100 -0.543 0.000 0.951 22 R CB -0.473 29.400 30.300 -0.713 0.000 0.851 22 R HN 0.524 nan 8.270 nan 0.000 0.434 23 I N 0.717 121.175 120.570 -0.188 0.000 2.226 23 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 23 I C 2.677 178.793 176.117 -0.001 0.000 1.100 23 I CA 1.301 62.599 61.300 -0.003 0.000 1.374 23 I CB -0.422 37.588 38.000 0.016 0.000 1.057 23 I HN 0.221 nan 8.210 nan 0.000 0.413 24 A N 0.596 123.390 122.820 -0.044 0.000 1.877 24 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 24 A C 2.372 179.935 177.584 -0.034 0.000 1.186 24 A CA 1.637 53.663 52.037 -0.019 0.000 0.620 24 A CB -0.579 18.416 19.000 -0.007 0.000 0.822 24 A HN 0.327 nan 8.150 nan 0.000 0.443 25 M N -0.645 118.902 119.600 -0.089 0.000 2.117 25 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 25 M C 2.552 178.887 176.300 0.058 0.000 1.065 25 M CA 1.424 56.687 55.300 -0.063 0.000 1.114 25 M CB -0.467 32.039 32.600 -0.157 0.000 1.361 25 M HN 0.507 nan 8.290 nan 0.000 0.408 26 A N 0.137 123.036 122.820 0.131 0.000 1.873 26 A HA -0.142 4.177 4.320 -0.000 0.000 0.215 26 A C 1.990 179.617 177.584 0.071 0.000 1.186 26 A CA 1.394 53.531 52.037 0.166 0.000 0.616 26 A CB -0.558 18.602 19.000 0.267 0.000 0.823 26 A HN 0.379 nan 8.150 nan 0.000 0.442 27 E N 0.196 120.422 120.200 0.045 0.000 2.160 27 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 27 E C 1.619 178.214 176.600 -0.010 0.000 0.991 27 E CA 1.347 57.752 56.400 0.009 0.000 0.810 27 E CB -0.225 29.474 29.700 -0.001 0.000 0.742 27 E HN 0.658 nan 8.360 nan 0.000 0.466 28 K N -0.882 119.506 120.400 -0.019 0.000 2.444 28 K HA 0.101 4.421 4.320 -0.000 0.000 0.193 28 K C 0.919 177.486 176.600 -0.055 0.000 1.024 28 K CA 0.490 56.750 56.287 -0.046 0.000 1.077 28 K CB 0.564 33.014 32.500 -0.084 0.000 0.833 28 K HN 0.193 nan 8.250 nan 0.000 0.517 29 G N 1.639 110.423 108.800 -0.027 0.000 2.147 29 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 29 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 29 G C -0.222 174.655 174.900 -0.040 0.000 1.005 29 G CA -0.234 44.853 45.100 -0.022 0.000 0.713 29 G HN 0.158 nan 8.290 nan 0.000 0.515 30 L N 0.780 121.973 121.223 -0.049 0.000 2.272 30 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 30 L C 0.741 177.659 176.870 0.080 0.000 1.032 30 L CA -0.747 54.042 54.840 -0.086 0.000 0.810 30 L CB 1.141 43.032 42.059 -0.279 0.000 1.205 30 L HN 0.204 nan 8.230 nan 0.000 0.422 31 E N 3.239 123.468 120.200 0.048 0.000 2.374 31 E HA 0.506 4.856 4.350 -0.000 0.000 0.260 31 E C -1.125 175.571 176.600 0.160 0.000 1.101 31 E CA -0.182 56.239 56.400 0.036 0.000 0.907 31 E CB 1.185 30.870 29.700 -0.025 0.000 1.014 31 E HN 0.378 nan 8.360 nan 0.000 0.427 32 F N -1.728 118.236 119.950 0.022 0.000 2.693 32 F HA 0.365 4.892 4.527 -0.000 0.000 0.309 32 F C -0.933 174.911 175.800 0.073 0.000 1.129 32 F CA -1.241 56.784 58.000 0.041 0.000 0.948 32 F CB 1.035 40.051 39.000 0.028 0.000 1.315 32 F HN 0.261 nan 8.300 nan 0.000 0.447 33 E N 1.889 122.210 120.200 0.203 0.000 2.200 33 E HA 0.218 4.568 4.350 -0.000 0.000 0.283 33 E C -1.916 174.866 176.600 0.304 0.000 1.015 33 E CA -0.692 55.798 56.400 0.150 0.000 0.819 33 E CB 1.064 30.834 29.700 0.116 0.000 1.081 33 E HN 0.754 nan 8.360 nan 0.000 0.397 34 Y N 4.748 125.130 120.300 0.138 0.000 2.326 34 Y HA 0.351 4.901 4.550 -0.000 0.000 0.337 34 Y C -0.687 175.293 175.900 0.132 0.000 1.023 34 Y CA -0.545 57.680 58.100 0.207 0.000 1.143 34 Y CB 0.764 39.335 38.460 0.185 0.000 1.183 34 Y HN 0.465 nan 8.280 nan 0.000 0.485 35 R N 4.706 125.050 120.500 -0.261 0.000 2.513 35 R HA 0.195 4.534 4.340 -0.000 0.000 0.301 35 R C -1.285 174.838 176.300 -0.295 0.000 0.968 35 R CA -1.080 54.936 56.100 -0.141 0.000 0.872 35 R CB 1.758 32.030 30.300 -0.046 0.000 1.177 35 R HN 0.635 nan 8.270 nan 0.000 0.444 36 E N 2.327 122.507 120.200 -0.032 0.000 2.259 36 E HA 0.043 4.393 4.350 -0.000 0.000 0.281 36 E C -0.670 175.995 176.600 0.109 0.000 1.037 36 E CA 0.009 56.466 56.400 0.094 0.000 0.854 36 E CB 0.761 30.619 29.700 0.263 0.000 1.051 36 E HN 0.224 nan 8.360 nan 0.000 0.409 37 E N 3.011 123.296 120.200 0.142 0.000 2.191 37 E HA 0.131 4.481 4.350 -0.000 0.000 0.278 37 E C -0.996 175.710 176.600 0.176 0.000 0.972 37 E CA -0.659 55.811 56.400 0.117 0.000 0.804 37 E CB 1.425 31.165 29.700 0.066 0.000 1.110 37 E HN 0.492 nan 8.360 nan 0.000 0.394 38 D N 3.456 123.927 120.400 0.119 0.000 2.347 38 D HA 0.097 4.737 4.640 -0.000 0.000 0.235 38 D C 1.030 177.347 176.300 0.029 0.000 1.149 38 D CA -0.242 53.825 54.000 0.111 0.000 0.850 38 D CB 0.632 41.489 40.800 0.096 0.000 1.061 38 D HN 0.358 nan 8.370 nan 0.000 0.487 39 L N 2.917 124.107 121.223 -0.055 0.000 2.265 39 L HA -0.012 4.328 4.340 -0.000 0.000 0.215 39 L C 2.135 178.980 176.870 -0.042 0.000 1.117 39 L CA 1.048 55.825 54.840 -0.106 0.000 0.782 39 L CB -0.022 41.880 42.059 -0.262 0.000 0.914 39 L HN 0.483 nan 8.230 nan 0.000 0.441 40 G N -1.135 107.660 108.800 -0.007 0.000 2.985 40 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.209 40 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.209 40 G C 0.612 175.523 174.900 0.018 0.000 1.165 40 G CA -0.065 45.042 45.100 0.011 0.000 0.776 40 G HN 0.411 nan 8.290 nan 0.000 0.541 41 N N 0.017 118.728 118.700 0.020 0.000 2.700 41 N HA 0.088 4.828 4.740 -0.000 0.000 0.242 41 N C -0.675 174.847 175.510 0.021 0.000 1.541 41 N CA -0.299 52.764 53.050 0.023 0.000 0.764 41 N CB 0.291 38.797 38.487 0.032 0.000 1.319 41 N HN 0.000 nan 8.380 nan 0.000 0.518 42 K N 1.056 121.462 120.400 0.012 0.000 2.436 42 K HA 0.035 4.355 4.320 -0.000 0.000 0.275 42 K C 0.790 177.398 176.600 0.012 0.000 0.999 42 K CA 0.106 56.399 56.287 0.009 0.000 0.980 42 K CB 0.699 33.199 32.500 0.000 0.000 0.919 42 K HN 0.446 nan 8.250 nan 0.000 0.484 43 S N 1.647 117.355 115.700 0.014 0.000 2.579 43 S HA 0.002 4.472 4.470 -0.000 0.000 0.275 43 S C 0.478 175.083 174.600 0.008 0.000 1.345 43 S CA -0.574 57.634 58.200 0.014 0.000 1.031 43 S CB 0.851 64.061 63.200 0.016 0.000 0.892 43 S HN 0.483 nan 8.310 nan 0.000 0.529 44 D N 0.758 121.163 120.400 0.008 0.000 2.182 44 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 44 D C 1.670 177.971 176.300 0.003 0.000 0.986 44 D CA 0.860 54.863 54.000 0.005 0.000 0.847 44 D CB -0.385 40.418 40.800 0.006 0.000 0.942 44 D HN 0.489 nan 8.370 nan 0.000 0.467 45 L N 0.415 121.641 121.223 0.005 0.000 2.083 45 L HA -0.089 4.250 4.340 -0.000 0.000 0.209 45 L C 2.002 178.871 176.870 -0.002 0.000 1.083 45 L CA 1.251 56.093 54.840 0.003 0.000 0.752 45 L CB -0.629 41.434 42.059 0.007 0.000 0.899 45 L HN 0.033 nan 8.230 nan 0.000 0.433 46 L N -0.857 120.365 121.223 -0.001 0.000 2.005 46 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 46 L C 2.284 179.149 176.870 -0.008 0.000 1.072 46 L CA 1.778 56.615 54.840 -0.006 0.000 0.744 46 L CB -0.724 41.332 42.059 -0.004 0.000 0.895 46 L HN 0.265 nan 8.230 nan 0.000 0.433 47 L N -0.426 120.793 121.223 -0.006 0.000 2.127 47 L HA -0.228 4.111 4.340 -0.000 0.000 0.211 47 L C 2.812 179.674 176.870 -0.014 0.000 1.089 47 L CA 1.728 56.563 54.840 -0.009 0.000 0.757 47 L CB -0.624 41.432 42.059 -0.006 0.000 0.899 47 L HN 0.393 nan 8.230 nan 0.000 0.434 48 R N -0.335 120.158 120.500 -0.012 0.000 2.093 48 R HA -0.070 4.269 4.340 -0.000 0.000 0.224 48 R C 2.308 178.596 176.300 -0.019 0.000 1.101 48 R CA 1.365 57.456 56.100 -0.014 0.000 0.979 48 R CB 0.077 30.372 30.300 -0.009 0.000 0.877 48 R HN 0.206 nan 8.270 nan 0.000 0.441 49 S N 0.476 116.166 115.700 -0.017 0.000 2.395 49 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 49 S C 0.788 175.371 174.600 -0.028 0.000 1.027 49 S CA 0.647 58.834 58.200 -0.022 0.000 0.965 49 S CB 0.024 63.214 63.200 -0.018 0.000 0.812 49 S HN 0.277 nan 8.310 nan 0.000 0.482 50 N N 1.318 120.003 118.700 -0.024 0.000 2.886 50 N HA 0.264 5.004 4.740 -0.000 0.000 0.285 50 N C -2.328 173.161 175.510 -0.035 0.000 1.706 50 N CA -2.188 50.847 53.050 -0.025 0.000 0.904 50 N CB 0.918 39.403 38.487 -0.004 0.000 1.224 50 N HN 0.038 nan 8.380 nan 0.000 0.488 51 P HA -0.068 nan 4.420 nan 0.000 0.223 51 P C 1.280 178.530 177.300 -0.083 0.000 1.151 51 P CA 0.544 63.612 63.100 -0.052 0.000 0.787 51 P CB 0.713 32.383 31.700 -0.049 0.000 0.788 52 V N 0.307 120.135 119.914 -0.143 0.000 2.323 52 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 52 V C 2.464 178.389 176.094 -0.281 0.000 1.041 52 V CA 1.885 64.026 62.300 -0.264 0.000 1.025 52 V CB -1.278 30.293 31.823 -0.421 0.000 0.656 52 V HN 0.206 nan 8.190 nan 0.000 0.451 53 H N -0.576 118.467 119.070 -0.044 0.000 2.681 53 H HA 0.321 4.877 4.556 -0.000 0.000 0.268 53 H C 0.906 176.205 175.328 -0.048 0.000 0.967 53 H CA 0.099 56.117 56.048 -0.051 0.000 1.233 53 H CB 0.257 29.977 29.762 -0.070 0.000 1.445 53 H HN 0.333 nan 8.280 nan 0.000 0.494 54 R N 0.819 121.354 120.500 0.058 0.000 3.423 54 R HA -0.143 4.197 4.340 -0.000 0.000 0.271 54 R C -0.490 175.817 176.300 0.011 0.000 1.093 54 R CA 0.557 56.669 56.100 0.019 0.000 0.730 54 R CB -1.495 28.810 30.300 0.008 0.000 1.190 54 R HN 0.284 nan 8.270 nan 0.000 0.437 55 K N 0.268 120.675 120.400 0.012 0.000 2.395 55 K HA 0.567 4.887 4.320 -0.000 0.000 0.247 55 K C 0.020 176.601 176.600 -0.032 0.000 0.973 55 K CA -1.059 55.212 56.287 -0.026 0.000 0.828 55 K CB 1.458 33.915 32.500 -0.071 0.000 1.272 55 K HN 0.069 nan 8.250 nan 0.000 0.439 56 I N -1.407 119.144 120.570 -0.033 0.000 2.793 56 I HA 0.521 4.691 4.170 -0.000 0.000 0.313 56 I C -2.481 173.623 176.117 -0.022 0.000 0.998 56 I CA -2.460 58.831 61.300 -0.016 0.000 1.140 56 I CB 0.385 38.398 38.000 0.021 0.000 1.327 56 I HN 0.369 nan 8.210 nan 0.000 0.491 57 P HA 0.294 nan 4.420 nan 0.000 0.274 57 P C -0.997 176.281 177.300 -0.037 0.000 1.231 57 P CA -0.218 62.870 63.100 -0.019 0.000 0.790 57 P CB 1.307 32.996 31.700 -0.018 0.000 0.951 58 V N 2.888 122.777 119.914 -0.041 0.000 2.588 58 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 58 V C -0.122 175.944 176.094 -0.046 0.000 1.042 58 V CA -0.767 61.508 62.300 -0.042 0.000 0.877 58 V CB 1.836 33.640 31.823 -0.032 0.000 0.996 58 V HN 0.414 nan 8.190 nan 0.000 0.425 59 L N 5.990 127.183 121.223 -0.051 0.000 2.296 59 L HA 0.662 5.002 4.340 -0.000 0.000 0.286 59 L C -0.934 175.924 176.870 -0.019 0.000 1.023 59 L CA 0.065 54.883 54.840 -0.037 0.000 0.812 59 L CB 1.218 43.252 42.059 -0.041 0.000 1.223 59 L HN 0.579 nan 8.230 nan 0.000 0.421 60 L N 5.609 126.851 121.223 0.032 0.000 2.294 60 L HA 0.415 4.755 4.340 -0.000 0.000 0.283 60 L C -0.406 176.561 176.870 0.162 0.000 1.015 60 L CA -0.261 54.615 54.840 0.060 0.000 0.831 60 L CB 1.005 43.094 42.059 0.050 0.000 1.217 60 L HN 0.602 nan 8.230 nan 0.000 0.420 61 H N 4.765 123.862 119.070 0.045 0.000 2.641 61 H HA 0.374 4.930 4.556 -0.000 0.000 0.295 61 H C 0.661 176.044 175.328 0.092 0.000 1.070 61 H CA -0.165 55.961 56.048 0.130 0.000 1.257 61 H CB 0.977 30.876 29.762 0.229 0.000 1.393 61 H HN 0.894 nan 8.280 nan 0.000 0.464 62 A N 3.558 126.470 122.820 0.154 0.000 2.704 62 A HA -0.239 4.081 4.320 -0.000 0.000 0.299 62 A C 1.641 179.233 177.584 0.013 0.000 1.507 62 A CA 1.384 53.441 52.037 0.032 0.000 0.776 62 A CB -2.109 16.841 19.000 -0.082 0.000 1.027 62 A HN 1.629 nan 8.150 nan 0.000 0.475 63 G N -2.052 106.773 108.800 0.043 0.000 2.205 63 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.261 63 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.261 63 G C 0.161 175.063 174.900 0.003 0.000 0.980 63 G CA 0.722 45.834 45.100 0.021 0.000 0.632 63 G HN 1.316 nan 8.290 nan 0.000 0.533 64 R N 1.479 121.977 120.500 -0.004 0.000 2.265 64 R HA 0.467 4.807 4.340 -0.000 0.000 0.319 64 R C -2.563 173.710 176.300 -0.044 0.000 1.006 64 R CA -1.664 54.419 56.100 -0.028 0.000 0.880 64 R CB 1.645 31.919 30.300 -0.043 0.000 1.077 64 R HN 0.179 nan 8.270 nan 0.000 0.454 65 P HA 0.172 nan 4.420 nan 0.000 0.284 65 P C -0.731 176.493 177.300 -0.127 0.000 1.253 65 P CA -0.405 62.651 63.100 -0.073 0.000 0.800 65 P CB 1.439 33.108 31.700 -0.050 0.000 0.961 66 V N 2.681 122.501 119.914 -0.156 0.000 2.483 66 V HA 0.388 4.508 4.120 -0.000 0.000 0.297 66 V C 0.126 176.160 176.094 -0.101 0.000 1.027 66 V CA -0.208 61.977 62.300 -0.191 0.000 0.855 66 V CB 1.761 33.346 31.823 -0.397 0.000 0.995 66 V HN 0.560 nan 8.190 nan 0.000 0.424 67 S N 2.707 118.371 115.700 -0.060 0.000 2.677 67 S HA 0.797 5.267 4.470 -0.000 0.000 0.304 67 S C -1.076 173.511 174.600 -0.022 0.000 1.108 67 S CA -0.688 57.493 58.200 -0.032 0.000 0.944 67 S CB 1.618 64.817 63.200 -0.002 0.000 1.127 67 S HN 0.771 nan 8.310 nan 0.000 0.511 68 E N 0.842 121.015 120.200 -0.046 0.000 7.468 68 E HA -0.120 4.230 4.350 -0.000 0.000 0.282 68 E C 0.800 177.379 176.600 -0.036 0.000 0.816 68 E CA 0.642 56.996 56.400 -0.075 0.000 1.479 68 E CB -1.328 28.341 29.700 -0.050 0.000 0.915 68 E HN 0.777 nan 8.360 nan 0.000 0.264 69 S N 2.516 118.183 115.700 -0.055 0.000 2.374 69 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 69 S C 1.923 176.554 174.600 0.052 0.000 1.037 69 S CA 1.526 59.734 58.200 0.014 0.000 1.024 69 S CB -0.130 63.119 63.200 0.082 0.000 0.861 69 S HN 0.535 nan 8.310 nan 0.000 0.456 70 L N 0.964 122.220 121.223 0.055 0.000 2.141 70 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 70 L C 2.699 179.697 176.870 0.213 0.000 1.094 70 L CA 0.774 55.697 54.840 0.138 0.000 0.763 70 L CB -0.688 41.460 42.059 0.148 0.000 0.908 70 L HN 0.265 nan 8.230 nan 0.000 0.437 71 V N 0.278 120.269 119.914 0.129 0.000 2.295 71 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 71 V C 2.330 178.520 176.094 0.160 0.000 1.049 71 V CA 1.789 64.164 62.300 0.124 0.000 1.024 71 V CB -0.285 31.577 31.823 0.065 0.000 0.648 71 V HN 0.303 nan 8.190 nan 0.000 0.447 72 I N -0.405 120.238 120.570 0.123 0.000 2.179 72 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 72 I C 2.350 178.595 176.117 0.214 0.000 1.088 72 I CA 1.556 62.942 61.300 0.143 0.000 1.357 72 I CB -0.329 37.705 38.000 0.057 0.000 1.051 72 I HN 0.251 nan 8.210 nan 0.000 0.409 73 L N -0.056 121.288 121.223 0.202 0.000 2.042 73 L HA -0.269 4.070 4.340 -0.000 0.000 0.210 73 L C 2.591 179.635 176.870 0.290 0.000 1.076 73 L CA 1.618 56.611 54.840 0.255 0.000 0.749 73 L CB -0.722 41.531 42.059 0.323 0.000 0.893 73 L HN 0.361 nan 8.230 nan 0.000 0.432 74 Q N -1.325 118.646 119.800 0.285 0.000 2.172 74 Q HA -0.223 4.116 4.340 -0.000 0.000 0.200 74 Q C 2.074 178.165 176.000 0.150 0.000 0.964 74 Q CA 1.398 57.299 55.803 0.163 0.000 0.855 74 Q CB -0.188 28.606 28.738 0.092 0.000 0.918 74 Q HN 0.451 nan 8.270 nan 0.000 0.444 75 Y N 1.322 121.675 120.300 0.088 0.000 2.181 75 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 75 Y C 1.742 177.711 175.900 0.115 0.000 1.146 75 Y CA 1.336 59.483 58.100 0.077 0.000 1.164 75 Y CB -0.161 38.346 38.460 0.077 0.000 0.982 75 Y HN 0.006 nan 8.280 nan 0.000 0.515 76 L N -0.203 121.124 121.223 0.175 0.000 2.131 76 L HA -0.216 4.123 4.340 -0.000 0.000 0.210 76 L C 1.968 178.930 176.870 0.153 0.000 1.092 76 L CA 1.413 56.374 54.840 0.202 0.000 0.759 76 L CB -0.521 41.646 42.059 0.180 0.000 0.903 76 L HN 0.202 nan 8.230 nan 0.000 0.435 77 D N -0.132 120.321 120.400 0.088 0.000 2.091 77 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 77 D C 1.830 178.122 176.300 -0.014 0.000 0.980 77 D CA 1.069 55.111 54.000 0.071 0.000 0.831 77 D CB -0.126 40.708 40.800 0.057 0.000 0.987 77 D HN 0.170 nan 8.370 nan 0.000 0.460 78 D N 0.024 120.369 120.400 -0.090 0.000 2.149 78 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 78 D C 1.635 177.765 176.300 -0.282 0.000 0.990 78 D CA 1.175 55.084 54.000 -0.153 0.000 0.839 78 D CB -0.118 40.600 40.800 -0.137 0.000 0.948 78 D HN 0.176 nan 8.370 nan 0.000 0.460 79 A N -1.091 121.415 122.820 -0.522 0.000 2.195 79 A HA 0.153 4.472 4.320 -0.000 0.000 0.210 79 A C 0.455 177.501 177.584 -0.897 0.000 1.165 79 A CA -0.027 51.527 52.037 -0.805 0.000 0.806 79 A CB 0.068 18.226 19.000 -1.403 0.000 0.847 79 A HN 0.128 nan 8.150 nan 0.000 0.482 80 F N -0.281 119.578 119.950 -0.151 0.000 2.593 80 F HA 0.289 4.816 4.527 -0.000 0.000 0.336 80 F C -1.822 173.955 175.800 -0.037 0.000 1.491 80 F CA -1.484 56.473 58.000 -0.072 0.000 1.114 80 F CB 1.582 40.537 39.000 -0.075 0.000 1.468 80 F HN 0.039 nan 8.300 nan 0.000 0.579 81 P HA -0.071 nan 4.420 nan 0.000 0.228 81 P C 1.512 178.863 177.300 0.085 0.000 1.151 81 P CA 0.996 64.131 63.100 0.058 0.000 0.770 81 P CB 0.275 31.981 31.700 0.011 0.000 0.786 82 G N -0.207 108.654 108.800 0.102 0.000 2.777 82 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.211 82 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.211 82 G C 0.661 175.610 174.900 0.083 0.000 1.149 82 G CA 0.381 45.532 45.100 0.086 0.000 0.785 82 G HN 0.399 nan 8.290 nan 0.000 0.536 83 T N -0.974 113.638 114.554 0.097 0.000 2.902 83 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 83 T C -2.868 171.864 174.700 0.053 0.000 0.992 83 T CA -1.916 60.219 62.100 0.058 0.000 1.015 83 T CB 1.761 70.651 68.868 0.037 0.000 1.044 83 T HN -0.191 nan 8.240 nan 0.000 0.520 84 P HA 0.056 nan 4.420 nan 0.000 0.261 84 P C 0.062 177.331 177.300 -0.050 0.000 1.183 84 P CA 0.070 63.125 63.100 -0.075 0.000 0.761 84 P CB -0.044 31.601 31.700 -0.091 0.000 0.785 85 H N 2.614 121.703 119.070 0.033 0.000 2.525 85 H HA 0.206 4.762 4.556 -0.000 0.000 0.339 85 H C 0.504 175.867 175.328 0.059 0.000 1.109 85 H CA -0.620 55.453 56.048 0.042 0.000 1.352 85 H CB 1.038 30.819 29.762 0.031 0.000 1.461 85 H HN 0.313 nan 8.280 nan 0.000 0.533 86 L N 1.599 122.959 121.223 0.229 0.000 2.270 86 L HA 0.122 4.462 4.340 -0.000 0.000 0.210 86 L C 0.542 177.572 176.870 0.267 0.000 1.104 86 L CA 0.639 55.627 54.840 0.246 0.000 0.804 86 L CB 0.068 42.321 42.059 0.324 0.000 0.937 86 L HN 0.424 nan 8.230 nan 0.000 0.450 87 L N 0.418 121.749 121.223 0.180 0.000 2.362 87 L HA 0.438 4.778 4.340 -0.000 0.000 0.271 87 L C -2.342 174.520 176.870 -0.014 0.000 1.002 87 L CA -1.986 52.885 54.840 0.052 0.000 0.818 87 L CB 2.115 44.085 42.059 -0.149 0.000 1.298 87 L HN -0.255 nan 8.230 nan 0.000 0.420 88 P HA 0.168 nan 4.420 nan 0.000 0.271 88 P C -2.668 174.469 177.300 -0.271 0.000 1.216 88 P CA -1.432 61.479 63.100 -0.315 0.000 0.776 88 P CB 0.054 31.698 31.700 -0.094 0.000 0.881 89 P HA 0.040 nan 4.420 nan 0.000 0.267 89 P C 0.874 178.111 177.300 -0.106 0.000 1.209 89 P CA 0.215 63.209 63.100 -0.177 0.000 0.763 89 P CB 0.327 31.931 31.700 -0.161 0.000 0.816 90 A N 4.662 127.438 122.820 -0.073 0.000 1.859 90 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 90 A C 1.762 179.327 177.584 -0.031 0.000 1.198 90 A CA 1.848 53.859 52.037 -0.042 0.000 0.629 90 A CB -0.904 18.076 19.000 -0.033 0.000 0.830 90 A HN 0.560 nan 8.150 nan 0.000 0.446 91 N N -0.501 118.181 118.700 -0.030 0.000 2.415 91 N HA 0.116 4.856 4.740 -0.000 0.000 0.174 91 N C 1.199 176.695 175.510 -0.022 0.000 1.048 91 N CA 0.759 53.797 53.050 -0.020 0.000 0.895 91 N CB -0.153 38.326 38.487 -0.014 0.000 1.036 91 N HN 0.568 nan 8.380 nan 0.000 0.449 95 A N -0.407 122.429 122.820 0.026 0.000 2.460 95 A HA 0.470 4.790 4.320 -0.000 0.000 0.258 95 A C 0.698 178.300 177.584 0.030 0.000 1.300 95 A CA 1.275 53.324 52.037 0.021 0.000 0.913 95 A CB -0.116 18.892 19.000 0.014 0.000 1.031 95 A HN 0.361 nan 8.150 nan 0.000 0.512 96 D N -0.521 119.906 120.400 0.045 0.000 2.463 96 D HA 0.433 5.073 4.640 -0.000 0.000 0.224 96 D C 1.577 177.935 176.300 0.097 0.000 1.174 96 D CA 0.644 54.688 54.000 0.074 0.000 0.829 96 D CB 0.227 41.073 40.800 0.077 0.000 0.993 96 D HN 0.269 nan 8.370 nan 0.000 0.497 97 A N 0.293 123.147 122.820 0.058 0.000 1.933 97 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 97 A C 2.279 179.889 177.584 0.044 0.000 1.175 97 A CA 1.749 53.809 52.037 0.039 0.000 0.628 97 A CB -0.562 18.436 19.000 -0.002 0.000 0.814 97 A HN 0.309 nan 8.150 nan 0.000 0.444 98 A N -1.570 121.283 122.820 0.055 0.000 1.877 98 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 98 A C 2.176 179.803 177.584 0.072 0.000 1.186 98 A CA 1.718 53.785 52.037 0.050 0.000 0.620 98 A CB -0.833 18.202 19.000 0.059 0.000 0.822 98 A HN 0.682 nan 8.150 nan 0.000 0.443 99 Y N 0.290 120.598 120.300 0.012 0.000 2.293 99 Y HA 0.016 4.566 4.550 0.000 0.000 0.291 99 Y C 2.636 178.562 175.900 0.043 0.000 1.137 99 Y CA 0.933 59.046 58.100 0.021 0.000 1.202 99 Y CB -0.293 38.177 38.460 0.017 0.000 0.990 99 Y HN 0.317 nan 8.280 nan 0.000 0.537 100 A N 0.217 123.109 122.820 0.119 0.000 1.930 100 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 100 A C 2.247 179.850 177.584 0.032 0.000 1.175 100 A CA 1.539 53.629 52.037 0.088 0.000 0.627 100 A CB -0.478 18.593 19.000 0.117 0.000 0.815 100 A HN 0.482 nan 8.150 nan 0.000 0.443 101 R N -0.449 120.049 120.500 -0.004 0.000 2.075 101 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 101 R C 2.483 178.751 176.300 -0.053 0.000 1.126 101 R CA 1.220 57.296 56.100 -0.040 0.000 0.963 101 R CB -0.445 29.816 30.300 -0.065 0.000 0.858 101 R HN 0.499 nan 8.270 nan 0.000 0.435 102 A N 0.351 123.112 122.820 -0.099 0.000 1.902 102 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 102 A C 2.153 179.690 177.584 -0.080 0.000 1.181 102 A CA 1.914 53.882 52.037 -0.115 0.000 0.623 102 A CB -0.847 18.027 19.000 -0.210 0.000 0.818 102 A HN 0.273 nan 8.150 nan 0.000 0.443 103 T N 0.374 114.837 114.554 -0.152 0.000 2.720 103 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 103 T C 2.210 177.096 174.700 0.309 0.000 1.037 103 T CA 1.735 63.857 62.100 0.037 0.000 1.144 103 T CB -0.471 68.418 68.868 0.035 0.000 0.864 103 T HN 0.611 nan 8.240 nan 0.000 0.444 104 A N 1.700 124.671 122.820 0.252 0.000 1.902 104 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 104 A C 2.385 180.227 177.584 0.429 0.000 1.181 104 A CA 1.425 53.684 52.037 0.371 0.000 0.623 104 A CB -0.484 18.694 19.000 0.297 0.000 0.818 104 A HN 0.418 nan 8.150 nan 0.000 0.443 105 R N -2.039 118.608 120.500 0.245 0.000 2.081 105 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 105 R C 2.010 178.435 176.300 0.209 0.000 1.131 105 R CA 1.483 57.739 56.100 0.259 0.000 0.960 105 R CB -0.528 29.826 30.300 0.090 0.000 0.856 105 R HN 0.586 nan 8.270 nan 0.000 0.436 106 F N 0.190 120.136 119.950 -0.007 0.000 2.065 106 F HA -0.258 4.269 4.527 0.000 0.000 0.298 106 F C 1.642 177.298 175.800 -0.240 0.000 1.112 106 F CA 1.624 59.513 58.000 -0.186 0.000 1.212 106 F CB -0.293 38.488 39.000 -0.365 0.000 0.975 106 F HN 0.005 nan 8.300 nan 0.000 0.476 107 W N -0.010 121.416 121.300 0.209 0.000 2.388 107 W HA -0.018 4.642 4.660 -0.001 0.000 0.294 107 W C 2.573 179.095 176.519 0.006 0.000 1.212 107 W CA 1.326 58.714 57.345 0.072 0.000 1.271 107 W CB -0.913 28.590 29.460 0.072 0.000 1.126 107 W HN 0.082 nan 8.180 nan 0.000 0.535 108 A N 0.104 123.051 122.820 0.212 0.000 1.933 108 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 108 A C 1.587 179.186 177.584 0.025 0.000 1.175 108 A CA 2.150 54.227 52.037 0.066 0.000 0.628 108 A CB -1.012 17.986 19.000 -0.003 0.000 0.814 108 A HN 0.350 nan 8.150 nan 0.000 0.444 109 D N -2.063 118.327 120.400 -0.017 0.000 2.117 109 D HA -0.225 4.415 4.640 -0.000 0.000 0.198 109 D C 1.723 177.929 176.300 -0.156 0.000 0.982 109 D CA 1.420 55.358 54.000 -0.104 0.000 0.828 109 D CB -0.289 40.404 40.800 -0.177 0.000 0.967 109 D HN 0.502 nan 8.370 nan 0.000 0.464 110 Y N 0.521 120.595 120.300 -0.376 0.000 2.128 110 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 110 Y C 2.129 177.942 175.900 -0.144 0.000 1.154 110 Y CA 1.663 59.571 58.100 -0.320 0.000 1.149 110 Y CB -0.456 37.788 38.460 -0.360 0.000 0.976 110 Y HN -0.064 nan 8.280 nan 0.000 0.505 111 V N 0.419 120.357 119.914 0.040 0.000 2.332 111 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 111 V C 1.926 177.919 176.094 -0.168 0.000 1.055 111 V CA 2.301 64.547 62.300 -0.089 0.000 1.038 111 V CB -0.689 31.131 31.823 -0.005 0.000 0.651 111 V HN 0.374 nan 8.190 nan 0.000 0.450 112 D N -0.478 119.880 120.400 -0.070 0.000 2.178 112 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 112 D C 2.445 178.700 176.300 -0.075 0.000 0.974 112 D CA 0.963 54.964 54.000 0.001 0.000 0.841 112 D CB -0.166 40.636 40.800 0.004 0.000 0.953 112 D HN 0.372 nan 8.370 nan 0.000 0.478 113 R N -0.221 120.169 120.500 -0.183 0.000 2.161 113 R HA 0.076 4.416 4.340 -0.000 0.000 0.213 113 R C 1.597 177.738 176.300 -0.264 0.000 1.055 113 R CA 0.683 56.658 56.100 -0.207 0.000 0.996 113 R CB 0.362 30.516 30.300 -0.244 0.000 0.901 113 R HN -0.008 nan 8.270 nan 0.000 0.456 114 K N -0.242 119.927 120.400 -0.386 0.000 2.306 114 K HA 0.142 4.462 4.320 -0.000 0.000 0.200 114 K C 1.886 178.279 176.600 -0.346 0.000 1.083 114 K CA 0.170 56.209 56.287 -0.413 0.000 0.959 114 K CB -0.028 32.086 32.500 -0.643 0.000 0.994 114 K HN 0.030 nan 8.250 nan 0.000 0.492 115 L N 0.426 121.417 121.223 -0.386 0.000 2.005 115 L HA -0.124 4.215 4.340 -0.000 0.000 0.207 115 L C 2.408 179.085 176.870 -0.321 0.000 1.072 115 L CA 1.741 56.292 54.840 -0.482 0.000 0.744 115 L CB -0.976 40.445 42.059 -1.063 0.000 0.895 115 L HN 0.113 nan 8.230 nan 0.000 0.433 116 Y N 1.197 121.326 120.300 -0.284 0.000 2.145 116 Y HA -0.269 4.280 4.550 -0.000 0.000 0.286 116 Y C 2.406 178.266 175.900 -0.065 0.000 1.145 116 Y CA 1.921 60.005 58.100 -0.027 0.000 1.148 116 Y CB -0.238 38.368 38.460 0.244 0.000 0.981 116 Y HN 0.276 nan 8.280 nan 0.000 0.507 117 D N -1.161 119.152 120.400 -0.145 0.000 2.097 117 D HA -0.174 4.465 4.640 -0.000 0.000 0.197 117 D C 2.434 178.539 176.300 -0.326 0.000 0.984 117 D CA 1.678 55.542 54.000 -0.226 0.000 0.826 117 D CB -0.647 40.082 40.800 -0.119 0.000 0.973 117 D HN 0.354 nan 8.370 nan 0.000 0.460 118 C N 0.450 119.560 119.300 -0.316 0.000 2.413 118 C HA -0.042 4.418 4.460 -0.000 0.000 0.276 118 C C 2.743 177.456 174.990 -0.462 0.000 1.248 118 C CA 1.078 59.886 59.018 -0.350 0.000 1.742 118 C CB -1.260 26.281 27.740 -0.332 0.000 2.017 118 C HN 0.480 nan 8.230 nan 0.000 0.481 119 G N 0.811 109.296 108.800 -0.526 0.000 2.421 119 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.216 119 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.216 119 G C 1.711 175.985 174.900 -1.044 0.000 1.171 119 G CA 1.265 46.011 45.100 -0.589 0.000 0.775 119 G HN 0.597 nan 8.290 nan 0.000 0.543 120 S N 1.015 116.134 115.700 -0.968 0.000 2.365 120 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 120 S C 2.234 176.074 174.600 -1.268 0.000 1.039 120 S CA 1.277 58.766 58.200 -1.185 0.000 1.033 120 S CB -0.387 62.482 63.200 -0.551 0.000 0.887 120 S HN 0.433 nan 8.310 nan 0.000 0.447 121 R N 0.982 121.050 120.500 -0.720 0.000 2.154 121 R HA -0.089 4.251 4.340 -0.000 0.000 0.248 121 R C 2.216 178.224 176.300 -0.486 0.000 1.155 121 R CA 1.367 57.180 56.100 -0.479 0.000 0.979 121 R CB -0.792 29.314 30.300 -0.324 0.000 0.869 121 R HN 0.410 nan 8.270 nan 0.000 0.452 122 L N -0.645 120.205 121.223 -0.621 0.000 2.083 122 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 122 L C 2.227 179.059 176.870 -0.064 0.000 1.083 122 L CA 1.453 56.129 54.840 -0.273 0.000 0.752 122 L CB -0.380 41.633 42.059 -0.076 0.000 0.899 122 L HN 0.421 nan 8.230 nan 0.000 0.433 123 W N -1.211 120.151 121.300 0.103 0.000 2.630 123 W HA 0.157 4.817 4.660 -0.000 0.000 0.271 123 W C 2.380 178.922 176.519 0.039 0.000 1.244 123 W CA -0.514 56.879 57.345 0.080 0.000 1.353 123 W CB -0.596 28.921 29.460 0.096 0.000 1.080 123 W HN -0.249 nan 8.180 nan 0.000 0.594 124 R N 0.397 120.843 120.500 -0.090 0.000 2.082 124 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 124 R C 0.439 176.734 176.300 -0.008 0.000 1.136 124 R CA 1.001 57.092 56.100 -0.016 0.000 0.935 124 R CB -0.963 29.268 30.300 -0.115 0.000 0.842 124 R HN 0.069 nan 8.270 nan 0.000 0.430 125 L N 1.102 122.292 121.223 -0.055 0.000 2.456 125 L HA 0.104 4.443 4.340 -0.000 0.000 0.257 125 L C 1.114 177.986 176.870 0.005 0.000 1.162 125 L CA 0.660 55.482 54.840 -0.030 0.000 0.808 125 L CB 0.985 43.009 42.059 -0.058 0.000 1.136 125 L HN 0.197 nan 8.230 nan 0.000 0.466 126 K N -1.258 119.148 120.400 0.010 0.000 2.481 126 K HA 0.436 4.756 4.320 -0.000 0.000 0.210 126 K C 0.632 177.246 176.600 0.022 0.000 1.161 126 K CA 0.256 56.558 56.287 0.025 0.000 1.023 126 K CB 0.749 33.266 32.500 0.028 0.000 0.971 126 K HN 0.598 nan 8.250 nan 0.000 0.577 127 G N 1.256 110.063 108.800 0.011 0.000 3.364 127 G HA2 0.033 3.993 3.960 -0.000 0.000 0.191 127 G HA3 0.033 3.993 3.960 -0.000 0.000 0.191 127 G C 0.167 175.072 174.900 0.008 0.000 1.352 127 G CA -0.110 44.997 45.100 0.012 0.000 0.758 127 G HN 0.071 nan 8.290 nan 0.000 0.730 128 E N 0.730 120.932 120.200 0.003 0.000 2.106 128 E HA 0.021 4.371 4.350 -0.000 0.000 0.192 128 E C -0.228 176.366 176.600 -0.010 0.000 0.984 128 E CA 1.548 57.948 56.400 -0.001 0.000 0.806 128 E CB -0.752 28.947 29.700 -0.002 0.000 0.750 128 E HN 0.215 nan 8.360 nan 0.000 0.458 129 P HA -0.185 nan 4.420 nan 0.000 0.215 129 P C 1.177 178.455 177.300 -0.036 0.000 1.157 129 P CA 1.500 64.582 63.100 -0.030 0.000 0.868 129 P CB -0.077 31.604 31.700 -0.032 0.000 0.788 130 Q N -0.443 119.343 119.800 -0.023 0.000 2.045 130 Q HA -0.259 4.081 4.340 -0.000 0.000 0.206 130 Q C 2.083 178.081 176.000 -0.003 0.000 0.991 130 Q CA 2.217 58.010 55.803 -0.016 0.000 0.851 130 Q CB -0.768 27.978 28.738 0.013 0.000 0.911 130 Q HN 0.089 nan 8.270 nan 0.000 0.418 131 A N 0.851 123.677 122.820 0.009 0.000 1.884 131 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 131 A C 2.322 179.902 177.584 -0.006 0.000 1.197 131 A CA 2.414 54.461 52.037 0.017 0.000 0.637 131 A CB -1.358 17.652 19.000 0.016 0.000 0.827 131 A HN 0.613 nan 8.150 nan 0.000 0.450 132 A N -0.351 122.454 122.820 -0.024 0.000 1.892 132 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 132 A C 2.565 180.107 177.584 -0.069 0.000 1.188 132 A CA 2.782 54.792 52.037 -0.045 0.000 0.631 132 A CB -1.237 17.735 19.000 -0.047 0.000 0.822 132 A HN 1.319 nan 8.150 nan 0.000 0.447 133 A N -0.617 122.157 122.820 -0.077 0.000 1.940 133 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 133 A C 2.477 179.993 177.584 -0.113 0.000 1.176 133 A CA 2.114 54.082 52.037 -0.116 0.000 0.631 133 A CB -1.550 17.364 19.000 -0.143 0.000 0.814 133 A HN 0.879 nan 8.150 nan 0.000 0.446 134 G N -0.789 107.984 108.800 -0.046 0.000 2.529 134 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.219 134 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.219 134 G C 1.789 176.593 174.900 -0.161 0.000 1.177 134 G CA 2.741 47.845 45.100 0.006 0.000 0.773 134 G HN 0.844 nan 8.290 nan 0.000 0.573 135 R N 0.417 120.841 120.500 -0.127 0.000 2.081 135 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 135 R C 2.307 178.483 176.300 -0.207 0.000 1.131 135 R CA 2.011 58.017 56.100 -0.158 0.000 0.960 135 R CB -1.114 29.133 30.300 -0.089 0.000 0.856 135 R HN 0.489 nan 8.270 nan 0.000 0.436 136 E N -0.266 119.826 120.200 -0.179 0.000 2.072 136 E HA -0.128 4.221 4.350 -0.000 0.000 0.191 136 E C 2.119 178.580 176.600 -0.232 0.000 0.985 136 E CA 1.550 57.845 56.400 -0.175 0.000 0.801 136 E CB -0.156 29.457 29.700 -0.145 0.000 0.750 136 E HN 0.478 nan 8.360 nan 0.000 0.452 137 M N 1.087 120.508 119.600 -0.298 0.000 2.108 137 M HA -0.115 4.365 4.480 -0.000 0.000 0.261 137 M C 2.045 178.078 176.300 -0.445 0.000 1.066 137 M CA 1.762 56.856 55.300 -0.343 0.000 1.107 137 M CB -0.443 31.963 32.600 -0.323 0.000 1.356 137 M HN 0.028 nan 8.290 nan 0.000 0.406 138 A N -0.784 121.606 122.820 -0.718 0.000 1.902 138 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 138 A C 2.084 179.489 177.584 -0.297 0.000 1.181 138 A CA 2.066 53.660 52.037 -0.739 0.000 0.623 138 A CB -0.913 17.628 19.000 -0.765 0.000 0.818 138 A HN 0.599 nan 8.150 nan 0.000 0.443 139 E N 0.122 120.197 120.200 -0.210 0.000 2.150 139 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 139 E C 1.670 178.267 176.600 -0.006 0.000 0.985 139 E CA 0.996 57.345 56.400 -0.084 0.000 0.814 139 E CB -0.352 29.310 29.700 -0.063 0.000 0.752 139 E HN 0.648 nan 8.360 nan 0.000 0.466 140 I N 0.011 120.572 120.570 -0.014 0.000 2.252 140 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 140 I C 2.049 178.246 176.117 0.134 0.000 1.102 140 I CA 0.861 62.225 61.300 0.107 0.000 1.385 140 I CB -0.141 37.852 38.000 -0.012 0.000 1.064 140 I HN 0.174 nan 8.210 nan 0.000 0.414 141 L N -0.152 121.086 121.223 0.026 0.000 2.131 141 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 141 L C 2.715 179.613 176.870 0.048 0.000 1.087 141 L CA 0.850 55.721 54.840 0.052 0.000 0.767 141 L CB -0.564 41.486 42.059 -0.014 0.000 0.917 141 L HN 0.181 nan 8.230 nan 0.000 0.441 142 R N -0.077 120.430 120.500 0.011 0.000 2.105 142 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 142 R C 2.157 178.470 176.300 0.022 0.000 1.135 142 R CA 1.985 58.092 56.100 0.012 0.000 0.967 142 R CB -0.198 30.098 30.300 -0.007 0.000 0.861 142 R HN 0.260 nan 8.270 nan 0.000 0.442 143 T N 1.187 115.777 114.554 0.059 0.000 2.821 143 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 143 T C 1.760 176.434 174.700 -0.044 0.000 1.046 143 T CA 0.949 63.082 62.100 0.055 0.000 1.139 143 T CB -0.027 68.932 68.868 0.151 0.000 0.871 143 T HN 0.168 nan 8.240 nan 0.000 0.454 144 L N 0.700 121.937 121.223 0.023 0.000 2.093 144 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 144 L C 2.831 179.673 176.870 -0.046 0.000 1.085 144 L CA 1.230 56.048 54.840 -0.037 0.000 0.755 144 L CB -0.419 41.713 42.059 0.122 0.000 0.904 144 L HN 0.282 nan 8.230 nan 0.000 0.435 145 E N 0.440 120.628 120.200 -0.019 0.000 2.058 145 E HA -0.288 4.061 4.350 -0.000 0.000 0.194 145 E C 2.187 178.707 176.600 -0.135 0.000 0.997 145 E CA 1.491 57.851 56.400 -0.067 0.000 0.801 145 E CB 0.003 29.693 29.700 -0.017 0.000 0.746 145 E HN 0.481 nan 8.360 nan 0.000 0.450 146 A N 1.022 123.777 122.820 -0.109 0.000 1.972 146 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 146 A C 1.963 179.435 177.584 -0.187 0.000 1.169 146 A CA 1.900 53.869 52.037 -0.113 0.000 0.635 146 A CB -0.492 18.475 19.000 -0.056 0.000 0.810 146 A HN 0.310 nan 8.150 nan 0.000 0.446 147 E N -0.216 119.794 120.200 -0.317 0.000 2.152 147 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 147 E C 1.719 178.091 176.600 -0.381 0.000 0.983 147 E CA 1.148 57.277 56.400 -0.452 0.000 0.818 147 E CB -0.422 28.579 29.700 -1.165 0.000 0.758 147 E HN 0.423 nan 8.360 nan 0.000 0.467 148 L N -0.219 120.709 121.223 -0.491 0.000 2.093 148 L HA 0.107 4.446 4.340 -0.000 0.000 0.208 148 L C 1.485 178.118 176.870 -0.395 0.000 1.085 148 L CA 1.822 56.217 54.840 -0.742 0.000 0.755 148 L CB -0.836 40.577 42.059 -1.077 0.000 0.904 148 L HN 0.359 nan 8.230 nan 0.000 0.435 149 G N -0.662 107.977 108.800 -0.268 0.000 2.596 149 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.295 149 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.295 149 G C 0.463 175.274 174.900 -0.148 0.000 1.240 149 G CA 0.398 45.400 45.100 -0.163 0.000 0.985 149 G HN 0.363 nan 8.290 nan 0.000 0.555 150 D N 1.851 122.187 120.400 -0.107 0.000 2.336 150 D HA 0.151 4.791 4.640 -0.000 0.000 0.228 150 D C 1.427 177.672 176.300 -0.092 0.000 1.120 150 D CA 0.188 54.137 54.000 -0.085 0.000 0.839 150 D CB 0.070 40.839 40.800 -0.053 0.000 0.932 150 D HN 0.339 nan 8.370 nan 0.000 0.509 151 R N 0.573 120.996 120.500 -0.129 0.000 2.560 151 R HA 0.164 4.503 4.340 -0.000 0.000 0.270 151 R C 1.363 177.583 176.300 -0.134 0.000 1.074 151 R CA -0.281 55.756 56.100 -0.105 0.000 1.140 151 R CB 1.378 31.619 30.300 -0.098 0.000 1.073 151 R HN 0.048 nan 8.270 nan 0.000 0.527 152 E N 0.893 121.031 120.200 -0.102 0.000 2.072 152 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 152 E C -0.446 175.912 176.600 -0.405 0.000 0.982 152 E CA 1.010 57.260 56.400 -0.250 0.000 0.803 152 E CB 0.295 29.866 29.700 -0.215 0.000 0.755 152 E HN 0.287 nan 8.360 nan 0.000 0.453 153 F N -1.884 118.130 119.950 0.107 0.000 2.593 153 F HA 0.273 4.800 4.527 -0.000 0.000 0.320 153 F C 0.302 176.134 175.800 0.054 0.000 1.060 153 F CA -0.983 57.142 58.000 0.208 0.000 0.940 153 F CB 0.894 40.049 39.000 0.258 0.000 1.268 153 F HN -0.137 nan 8.300 nan 0.000 0.475 154 F N 0.906 121.005 119.950 0.248 0.000 2.216 154 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 154 F C 1.802 177.693 175.800 0.151 0.000 1.085 154 F CA 0.981 59.021 58.000 0.067 0.000 1.326 154 F CB -0.603 38.382 39.000 -0.025 0.000 1.027 154 F HN 0.466 nan 8.300 nan 0.000 0.497 155 G N -0.717 108.337 108.800 0.424 0.000 2.539 155 G HA2 0.368 4.328 3.960 -0.000 0.000 0.258 155 G HA3 0.368 4.328 3.960 -0.000 0.000 0.258 155 G C 1.114 176.163 174.900 0.248 0.000 1.202 155 G CA -0.143 45.139 45.100 0.304 0.000 0.851 155 G HN 0.424 nan 8.290 nan 0.000 0.556 156 G N 0.528 109.449 108.800 0.202 0.000 3.645 156 G HA2 0.218 4.178 3.960 -0.000 0.000 0.296 156 G HA3 0.218 4.178 3.960 -0.000 0.000 0.296 156 G C 1.141 176.139 174.900 0.164 0.000 1.048 156 G CA 1.800 47.001 45.100 0.169 0.000 0.970 156 G HN 2.494 nan 8.290 nan 0.000 1.298 157 G N -3.322 105.585 108.800 0.180 0.000 2.459 157 G HA2 0.550 4.510 3.960 -0.000 0.000 0.685 157 G HA3 0.550 4.510 3.960 -0.000 0.000 0.685 157 G C 0.698 175.683 174.900 0.140 0.000 1.303 157 G CA 0.563 45.775 45.100 0.187 0.000 0.907 157 G HN 2.585 nan 8.290 nan 0.000 0.632 158 G N -0.798 108.080 108.800 0.130 0.000 2.427 158 G HA2 0.465 4.425 3.960 -0.000 0.000 0.189 158 G HA3 0.465 4.425 3.960 -0.000 0.000 0.189 158 G C 1.745 176.701 174.900 0.094 0.000 0.418 158 G CA 1.277 46.436 45.100 0.098 0.000 0.950 158 G HN 2.994 nan 8.290 nan 0.000 0.372 159 G N 0.935 109.785 108.800 0.083 0.000 3.876 159 G HA2 0.464 4.424 3.960 -0.000 0.000 0.203 159 G HA3 0.464 4.424 3.960 -0.000 0.000 0.203 159 G C 1.832 176.754 174.900 0.036 0.000 1.162 159 G CA 1.232 46.357 45.100 0.041 0.000 0.903 159 G HN 2.806 nan 8.290 nan 0.000 0.390 160 G N 0.680 109.544 108.800 0.107 0.000 2.225 160 G HA2 0.072 4.032 3.960 -0.000 0.000 0.264 160 G HA3 0.072 4.032 3.960 -0.000 0.000 0.264 160 G C 0.132 175.007 174.900 -0.041 0.000 1.060 160 G CA 1.709 46.931 45.100 0.205 0.000 0.833 160 G HN 1.700 nan 8.290 nan 0.000 0.498 161 R N -1.480 118.751 120.500 -0.450 0.000 2.764 161 R HA 0.724 5.064 4.340 -0.000 0.000 0.270 161 R C -0.150 175.583 176.300 -0.945 0.000 1.014 161 R CA -1.406 54.295 56.100 -0.665 0.000 0.904 161 R CB 0.913 31.046 30.300 -0.279 0.000 1.236 161 R HN 0.143 nan 8.270 nan 0.000 0.466 162 L N 1.657 122.488 121.223 -0.653 0.000 2.540 162 L HA 0.251 4.591 4.340 -0.000 0.000 0.276 162 L C 0.886 177.698 176.870 -0.095 0.000 1.212 162 L CA 0.566 55.221 54.840 -0.309 0.000 0.893 162 L CB 0.268 42.284 42.059 -0.071 0.000 1.138 162 L HN 0.906 nan 8.230 nan 0.000 0.491 163 G N 1.130 109.974 108.800 0.073 0.000 2.795 163 G HA2 0.264 4.224 3.960 -0.000 0.000 0.267 163 G HA3 0.264 4.224 3.960 -0.000 0.000 0.267 163 G C 0.194 175.253 174.900 0.264 0.000 1.362 163 G CA -0.538 44.670 45.100 0.180 0.000 1.048 163 G HN 0.526 nan 8.290 nan 0.000 0.547 164 F N -0.227 119.804 119.950 0.135 0.000 2.065 164 F HA -0.174 4.353 4.527 0.000 0.000 0.298 164 F C 2.683 178.562 175.800 0.131 0.000 1.112 164 F CA 2.076 60.152 58.000 0.126 0.000 1.212 164 F CB -0.263 38.811 39.000 0.123 0.000 0.975 164 F HN 0.018 nan 8.300 nan 0.000 0.476 165 V N 0.347 120.384 119.914 0.205 0.000 2.453 165 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 165 V C 2.133 178.217 176.094 -0.017 0.000 1.048 165 V CA 2.010 64.308 62.300 -0.004 0.000 1.049 165 V CB -0.729 31.084 31.823 -0.017 0.000 0.672 165 V HN 0.315 nan 8.190 nan 0.000 0.457 166 D N 0.301 120.840 120.400 0.232 0.000 2.104 166 D HA -0.157 4.482 4.640 -0.000 0.000 0.194 166 D C 2.168 178.675 176.300 0.344 0.000 0.994 166 D CA 1.547 55.843 54.000 0.493 0.000 0.830 166 D CB -0.121 41.047 40.800 0.614 0.000 0.959 166 D HN 0.360 nan 8.370 nan 0.000 0.452 167 V N 1.546 121.558 119.914 0.164 0.000 2.453 167 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 167 V C 2.566 178.679 176.094 0.033 0.000 1.048 167 V CA 1.479 63.830 62.300 0.085 0.000 1.049 167 V CB -0.575 31.272 31.823 0.041 0.000 0.672 167 V HN 0.160 nan 8.190 nan 0.000 0.457 168 A N -0.343 122.444 122.820 -0.055 0.000 1.933 168 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 168 A C 2.119 179.791 177.584 0.147 0.000 1.175 168 A CA 2.132 54.141 52.037 -0.048 0.000 0.628 168 A CB -0.393 18.479 19.000 -0.214 0.000 0.814 168 A HN 0.447 nan 8.150 nan 0.000 0.444 169 L N -1.253 120.081 121.223 0.185 0.000 2.253 169 L HA 0.124 4.464 4.340 -0.000 0.000 0.205 169 L C 2.260 179.415 176.870 0.475 0.000 1.078 169 L CA 1.362 56.414 54.840 0.353 0.000 0.805 169 L CB -0.403 41.745 42.059 0.147 0.000 0.963 169 L HN 0.128 nan 8.230 nan 0.000 0.459 170 V N 1.530 121.705 119.914 0.435 0.000 2.317 170 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 170 V C -0.451 175.669 176.094 0.043 0.000 1.065 170 V CA 2.456 64.906 62.300 0.251 0.000 1.049 170 V CB -1.012 30.872 31.823 0.101 0.000 0.651 170 V HN 0.356 nan 8.190 nan 0.000 0.450 171 P HA -0.101 nan 4.420 nan 0.000 0.220 171 P C 1.328 178.498 177.300 -0.218 0.000 1.148 171 P CA 1.418 64.401 63.100 -0.195 0.000 0.803 171 P CB -0.203 31.274 31.700 -0.372 0.000 0.782 172 F N -0.243 119.729 119.950 0.036 0.000 2.604 172 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 172 F C 2.192 177.889 175.800 -0.172 0.000 1.131 172 F CA 1.399 59.447 58.000 0.080 0.000 1.457 172 F CB -1.313 37.802 39.000 0.192 0.000 1.095 172 F HN 0.003 nan 8.300 nan 0.000 0.574 173 T N -2.589 111.790 114.554 -0.293 0.000 2.962 173 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 173 T C 2.049 176.494 174.700 -0.426 0.000 1.088 173 T CA 0.830 62.405 62.100 -0.874 0.000 1.127 173 T CB -0.415 68.159 68.868 -0.489 0.000 0.883 173 T HN 0.208 nan 8.240 nan 0.000 0.493 174 A N 0.019 122.741 122.820 -0.163 0.000 2.168 174 A HA 0.196 4.516 4.320 -0.000 0.000 0.215 174 A C 1.582 179.057 177.584 -0.181 0.000 1.152 174 A CA 0.301 52.250 52.037 -0.147 0.000 0.716 174 A CB -0.913 17.989 19.000 -0.163 0.000 0.794 174 A HN 0.734 nan 8.150 nan 0.000 0.465 175 W N -2.221 118.963 121.300 -0.194 0.000 3.278 175 W HA 0.296 4.955 4.660 -0.000 0.000 0.308 175 W C 1.231 177.545 176.519 -0.342 0.000 1.253 175 W CA -0.680 56.511 57.345 -0.257 0.000 1.759 175 W CB -0.247 29.028 29.460 -0.307 0.000 1.093 175 W HN 0.234 nan 8.180 nan 0.000 0.648 176 F N -0.299 119.620 119.950 -0.051 0.000 2.095 176 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 176 F C 2.299 178.118 175.800 0.033 0.000 1.104 176 F CA 0.783 58.802 58.000 0.031 0.000 1.232 176 F CB -1.820 37.287 39.000 0.178 0.000 0.987 176 F HN -0.012 nan 8.300 nan 0.000 0.475 177 Y N 0.880 121.236 120.300 0.093 0.000 2.114 177 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 177 Y C 2.585 178.447 175.900 -0.063 0.000 1.165 177 Y CA 1.971 60.040 58.100 -0.051 0.000 1.148 177 Y CB -0.712 37.671 38.460 -0.128 0.000 0.972 177 Y HN -0.043 nan 8.280 nan 0.000 0.504 178 S N -0.459 115.254 115.700 0.021 0.000 2.368 178 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 178 S C 1.687 176.485 174.600 0.330 0.000 1.030 178 S CA 1.357 59.664 58.200 0.178 0.000 0.999 178 S CB -0.627 62.755 63.200 0.303 0.000 0.844 178 S HN 0.527 nan 8.310 nan 0.000 0.459 179 Y N 2.067 122.565 120.300 0.330 0.000 2.181 179 Y HA -0.049 4.501 4.550 -0.000 0.000 0.288 179 Y C 2.364 178.221 175.900 -0.071 0.000 1.146 179 Y CA 0.222 58.502 58.100 0.300 0.000 1.164 179 Y CB -1.158 37.563 38.460 0.435 0.000 0.982 179 Y HN 0.368 nan 8.280 nan 0.000 0.515 180 E N -0.217 119.842 120.200 -0.234 0.000 2.038 180 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 180 E C 2.363 178.755 176.600 -0.346 0.000 1.000 180 E CA 1.148 57.164 56.400 -0.640 0.000 0.803 180 E CB -0.106 29.301 29.700 -0.487 0.000 0.750 180 E HN 0.270 nan 8.360 nan 0.000 0.448 181 R N 0.258 120.578 120.500 -0.300 0.000 2.073 181 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 181 R C 2.390 178.706 176.300 0.028 0.000 1.134 181 R CA 1.075 57.060 56.100 -0.191 0.000 0.952 181 R CB -1.015 29.095 30.300 -0.317 0.000 0.850 181 R HN 0.317 nan 8.270 nan 0.000 0.433 182 C N -1.090 118.299 119.300 0.148 0.000 2.467 182 C HA 0.099 4.559 4.460 -0.000 0.000 0.279 182 C C 2.294 177.389 174.990 0.175 0.000 1.347 182 C CA 0.719 59.866 59.018 0.215 0.000 1.748 182 C CB -0.800 27.151 27.740 0.352 0.000 1.977 182 C HN 0.632 nan 8.230 nan 0.000 0.501 183 G N -0.894 108.032 108.800 0.211 0.000 3.233 183 G HA2 0.411 4.371 3.960 -0.000 0.000 0.234 183 G HA3 0.411 4.371 3.960 -0.000 0.000 0.234 183 G C 0.921 176.002 174.900 0.302 0.000 1.137 183 G CA 0.700 45.964 45.100 0.273 0.000 0.763 183 G HN 0.805 nan 8.290 nan 0.000 0.549 184 G N 0.415 109.313 108.800 0.163 0.000 2.363 184 G HA2 0.017 3.977 3.960 -0.000 0.000 0.286 184 G HA3 0.017 3.977 3.960 -0.000 0.000 0.286 184 G C -0.073 174.977 174.900 0.251 0.000 0.975 184 G CA 0.658 45.838 45.100 0.134 0.000 1.309 184 G HN 1.488 nan 8.290 nan 0.000 0.491 185 F N -2.076 117.889 119.950 0.024 0.000 2.817 185 F HA 0.837 5.363 4.527 -0.000 0.000 0.317 185 F C -0.538 175.277 175.800 0.025 0.000 1.168 185 F CA -1.056 56.956 58.000 0.020 0.000 0.911 185 F CB 1.096 40.104 39.000 0.015 0.000 1.337 185 F HN 0.590 nan 8.300 nan 0.000 0.464 186 S N 0.701 116.456 115.700 0.092 0.000 2.561 186 S HA 0.532 5.001 4.470 -0.000 0.000 0.303 186 S C 0.191 174.885 174.600 0.158 0.000 1.110 186 S CA -0.452 57.747 58.200 -0.002 0.000 1.034 186 S CB 1.555 64.774 63.200 0.032 0.000 1.010 186 S HN 0.747 nan 8.310 nan 0.000 0.482 187 V N 4.496 124.460 119.914 0.084 0.000 2.332 187 V HA -0.091 4.029 4.120 -0.000 0.000 0.248 187 V C 2.581 178.743 176.094 0.114 0.000 1.055 187 V CA 2.284 64.663 62.300 0.132 0.000 1.038 187 V CB -0.905 30.947 31.823 0.048 0.000 0.651 187 V HN 0.915 nan 8.190 nan 0.000 0.450 188 E N 0.224 120.480 120.200 0.092 0.000 2.160 188 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 188 E C 2.232 178.877 176.600 0.074 0.000 0.991 188 E CA 1.615 58.063 56.400 0.081 0.000 0.810 188 E CB -0.143 29.596 29.700 0.064 0.000 0.742 188 E HN 0.684 nan 8.360 nan 0.000 0.466 189 E N -1.117 119.134 120.200 0.084 0.000 2.122 189 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 189 E C 1.741 178.387 176.600 0.077 0.000 0.977 189 E CA 0.621 57.066 56.400 0.075 0.000 0.820 189 E CB 0.299 30.046 29.700 0.079 0.000 0.770 189 E HN 0.149 nan 8.360 nan 0.000 0.462 190 V N 0.026 120.003 119.914 0.105 0.000 2.878 190 V HA 0.125 4.244 4.120 -0.000 0.000 0.250 190 V C 0.594 176.720 176.094 0.054 0.000 1.075 190 V CA 1.222 63.568 62.300 0.076 0.000 1.096 190 V CB 0.884 32.761 31.823 0.090 0.000 0.724 190 V HN 0.284 nan 8.190 nan 0.000 0.467 191 A N -0.369 122.494 122.820 0.071 0.000 3.453 191 A HA 0.520 4.840 4.320 -0.000 0.000 0.262 191 A C -1.867 175.765 177.584 0.081 0.000 1.026 191 A CA -0.534 51.540 52.037 0.062 0.000 0.938 191 A CB 0.290 19.327 19.000 0.063 0.000 1.246 191 A HN 0.262 nan 8.150 nan 0.000 0.546 192 P HA -0.185 nan 4.420 nan 0.000 0.216 192 P C 1.426 178.774 177.300 0.080 0.000 1.150 192 P CA 1.145 64.288 63.100 0.072 0.000 0.837 192 P CB 0.118 31.847 31.700 0.048 0.000 0.786 193 R N -1.139 119.394 120.500 0.055 0.000 2.189 193 R HA -0.006 4.334 4.340 -0.000 0.000 0.218 193 R C 2.172 178.537 176.300 0.109 0.000 1.074 193 R CA 0.577 56.703 56.100 0.045 0.000 0.991 193 R CB -1.037 29.254 30.300 -0.015 0.000 0.883 193 R HN 0.221 nan 8.270 nan 0.000 0.457 194 L N 0.802 122.113 121.223 0.148 0.000 2.072 194 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 194 L C 2.313 179.454 176.870 0.453 0.000 1.079 194 L CA 1.632 56.649 54.840 0.296 0.000 0.752 194 L CB -0.607 41.608 42.059 0.260 0.000 0.906 194 L HN 0.071 nan 8.230 nan 0.000 0.436 195 A N -0.488 122.521 122.820 0.314 0.000 1.940 195 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 195 A C 2.426 180.139 177.584 0.215 0.000 1.176 195 A CA 1.888 54.098 52.037 0.289 0.000 0.631 195 A CB -1.108 18.006 19.000 0.190 0.000 0.814 195 A HN 0.543 nan 8.150 nan 0.000 0.446 196 A N -1.491 121.432 122.820 0.172 0.000 1.898 196 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 196 A C 1.992 179.642 177.584 0.110 0.000 1.181 196 A CA 1.502 53.602 52.037 0.104 0.000 0.620 196 A CB -0.910 18.130 19.000 0.067 0.000 0.819 196 A HN 0.931 nan 8.150 nan 0.000 0.442 197 W N 0.872 122.173 121.300 0.000 0.000 2.363 197 W HA -0.100 4.560 4.660 -0.000 0.000 0.296 197 W C 2.202 178.753 176.519 0.053 0.000 1.212 197 W CA 2.017 59.348 57.345 -0.023 0.000 1.260 197 W CB -0.123 29.331 29.460 -0.010 0.000 1.131 197 W HN 0.324 nan 8.180 nan 0.000 0.530 198 A N 0.865 123.696 122.820 0.018 0.000 1.930 198 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 198 A C 2.035 179.488 177.584 -0.219 0.000 1.175 198 A CA 1.646 53.537 52.037 -0.243 0.000 0.627 198 A CB -0.688 18.375 19.000 0.104 0.000 0.815 198 A HN 0.416 nan 8.150 nan 0.000 0.443 199 R N -1.058 119.388 120.500 -0.090 0.000 2.075 199 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 199 R C 2.515 178.739 176.300 -0.126 0.000 1.126 199 R CA 1.368 57.417 56.100 -0.084 0.000 0.963 199 R CB -0.270 30.012 30.300 -0.031 0.000 0.858 199 R HN 0.555 nan 8.270 nan 0.000 0.435 200 R N 0.382 120.786 120.500 -0.160 0.000 2.081 200 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 200 R C 2.053 178.256 176.300 -0.161 0.000 1.131 200 R CA 1.664 57.669 56.100 -0.159 0.000 0.960 200 R CB -0.281 29.889 30.300 -0.217 0.000 0.856 200 R HN 0.248 nan 8.270 nan 0.000 0.436 201 C N -0.196 118.923 119.300 -0.302 0.000 2.419 201 C HA 0.003 4.463 4.460 -0.000 0.000 0.281 201 C C 2.490 177.388 174.990 -0.152 0.000 1.336 201 C CA 0.924 59.804 59.018 -0.230 0.000 1.770 201 C CB -1.138 26.293 27.740 -0.515 0.000 1.929 201 C HN 0.756 nan 8.230 nan 0.000 0.509 202 G N -0.270 108.428 108.800 -0.169 0.000 2.776 202 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.209 202 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.209 202 G C 1.708 176.559 174.900 -0.081 0.000 1.145 202 G CA 0.024 45.052 45.100 -0.120 0.000 0.791 202 G HN 0.618 nan 8.290 nan 0.000 0.530 203 R N -0.729 119.733 120.500 -0.064 0.000 2.290 203 R HA 0.295 4.635 4.340 -0.000 0.000 0.197 203 R C 0.392 176.678 176.300 -0.024 0.000 0.913 203 R CA -0.268 55.808 56.100 -0.041 0.000 1.040 203 R CB 0.340 30.623 30.300 -0.029 0.000 0.992 203 R HN 0.300 nan 8.270 nan 0.000 0.500 204 I N 1.681 122.242 120.570 -0.016 0.000 2.529 204 I HA -0.078 4.092 4.170 -0.000 0.000 0.284 204 I C 0.845 176.952 176.117 -0.017 0.000 1.082 204 I CA -0.132 61.168 61.300 -0.000 0.000 1.406 204 I CB 0.988 39.001 38.000 0.023 0.000 1.405 204 I HN -0.012 nan 8.210 nan 0.000 0.548 205 D N 2.523 122.914 120.400 -0.015 0.000 2.104 205 D HA -0.179 4.460 4.640 -0.000 0.000 0.194 205 D C 2.193 178.476 176.300 -0.029 0.000 0.994 205 D CA 2.000 55.983 54.000 -0.029 0.000 0.830 205 D CB -0.084 40.700 40.800 -0.025 0.000 0.959 205 D HN 0.690 nan 8.370 nan 0.000 0.452 206 S N -0.090 115.615 115.700 0.008 0.000 2.399 206 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 206 S C 2.220 176.860 174.600 0.067 0.000 1.022 206 S CA 1.029 59.271 58.200 0.070 0.000 0.983 206 S CB -0.609 62.650 63.200 0.098 0.000 0.803 206 S HN 0.112 nan 8.310 nan 0.000 0.480 207 V N 1.460 121.384 119.914 0.016 0.000 2.407 207 V HA -0.059 4.061 4.120 -0.000 0.000 0.245 207 V C 2.655 178.724 176.094 -0.041 0.000 1.041 207 V CA 1.238 63.535 62.300 -0.006 0.000 1.040 207 V CB -0.741 31.058 31.823 -0.040 0.000 0.671 207 V HN 0.425 nan 8.190 nan 0.000 0.455 208 V N 0.364 120.241 119.914 -0.061 0.000 2.282 208 V HA -0.373 3.747 4.120 -0.000 0.000 0.249 208 V C 2.444 178.469 176.094 -0.115 0.000 1.057 208 V CA 2.687 64.937 62.300 -0.083 0.000 1.032 208 V CB -0.686 31.090 31.823 -0.079 0.000 0.645 208 V HN 0.567 nan 8.190 nan 0.000 0.447 209 K N -1.169 119.133 120.400 -0.163 0.000 2.025 209 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 209 K C 2.046 178.434 176.600 -0.354 0.000 1.049 209 K CA 1.559 57.653 56.287 -0.321 0.000 0.933 209 K CB -0.097 32.108 32.500 -0.492 0.000 0.714 209 K HN 0.554 nan 8.250 nan 0.000 0.438 210 H N -0.623 118.427 119.070 -0.033 0.000 2.586 210 H HA 0.211 4.767 4.556 -0.000 0.000 0.273 210 H C -0.179 175.121 175.328 -0.047 0.000 0.997 210 H CA 0.081 56.112 56.048 -0.027 0.000 1.177 210 H CB 0.398 30.165 29.762 0.008 0.000 1.471 210 H HN 0.085 nan 8.280 nan 0.000 0.538 211 L N 3.154 124.391 121.223 0.024 0.000 2.317 211 L HA 0.327 4.667 4.340 -0.000 0.000 0.281 211 L C -1.892 174.947 176.870 -0.050 0.000 1.024 211 L CA -1.894 52.929 54.840 -0.028 0.000 0.810 211 L CB 1.606 43.629 42.059 -0.059 0.000 1.240 211 L HN -0.053 nan 8.230 nan 0.000 0.427 212 P HA 0.130 nan 4.420 nan 0.000 0.274 212 P C -0.496 176.746 177.300 -0.097 0.000 1.256 212 P CA -0.498 62.570 63.100 -0.054 0.000 0.795 212 P CB 0.783 32.467 31.700 -0.028 0.000 1.038 213 S N 0.001 115.646 115.700 -0.092 0.000 2.593 213 S HA 0.183 4.652 4.470 -0.000 0.000 0.269 213 S C -1.735 172.780 174.600 -0.141 0.000 1.334 213 S CA -0.755 57.376 58.200 -0.114 0.000 1.015 213 S CB -0.066 63.071 63.200 -0.106 0.000 0.912 213 S HN 0.227 nan 8.310 nan 0.000 0.541 214 P HA -0.091 nan 4.420 nan 0.000 0.216 214 P C 0.924 178.154 177.300 -0.116 0.000 1.150 214 P CA 1.286 64.291 63.100 -0.159 0.000 0.837 214 P CB -0.013 31.566 31.700 -0.202 0.000 0.786 215 E N -0.292 119.813 120.200 -0.159 0.000 2.072 215 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 215 E C 1.929 178.555 176.600 0.043 0.000 0.985 215 E CA 1.064 57.432 56.400 -0.053 0.000 0.801 215 E CB -0.706 28.937 29.700 -0.094 0.000 0.750 215 E HN 0.237 nan 8.360 nan 0.000 0.452 216 K N 0.678 121.070 120.400 -0.014 0.000 2.097 216 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 216 K C 1.928 178.540 176.600 0.021 0.000 1.049 216 K CA 0.995 57.296 56.287 0.023 0.000 0.933 216 K CB 0.016 32.524 32.500 0.013 0.000 0.717 216 K HN 0.005 nan 8.250 nan 0.000 0.442 217 V N 0.665 120.505 119.914 -0.123 0.000 2.343 217 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 217 V C 2.065 178.060 176.094 -0.165 0.000 1.051 217 V CA 1.763 63.856 62.300 -0.345 0.000 1.036 217 V CB -0.625 30.729 31.823 -0.781 0.000 0.654 217 V HN 0.370 nan 8.190 nan 0.000 0.451 218 Y N 1.460 121.682 120.300 -0.130 0.000 2.181 218 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 218 Y C 2.355 178.248 175.900 -0.011 0.000 1.146 218 Y CA 1.792 59.874 58.100 -0.030 0.000 1.164 218 Y CB -0.411 38.154 38.460 0.176 0.000 0.982 218 Y HN 0.331 nan 8.280 nan 0.000 0.515 219 D N -0.389 120.040 120.400 0.048 0.000 2.123 219 D HA -0.240 4.399 4.640 -0.000 0.000 0.196 219 D C 2.032 178.318 176.300 -0.024 0.000 0.992 219 D CA 1.600 55.587 54.000 -0.021 0.000 0.833 219 D CB -0.830 40.000 40.800 0.050 0.000 0.954 219 D HN 0.447 nan 8.370 nan 0.000 0.455 220 F N 1.233 121.125 119.950 -0.097 0.000 2.171 220 F HA -0.177 4.349 4.527 -0.000 0.000 0.300 220 F C 2.132 177.829 175.800 -0.171 0.000 1.090 220 F CA 0.861 58.823 58.000 -0.063 0.000 1.293 220 F CB -0.256 38.719 39.000 -0.043 0.000 1.013 220 F HN -0.219 nan 8.300 nan 0.000 0.486 221 V N 0.657 120.384 119.914 -0.312 0.000 2.332 221 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 221 V C 2.759 178.606 176.094 -0.412 0.000 1.055 221 V CA 2.065 64.060 62.300 -0.508 0.000 1.038 221 V CB -1.583 29.996 31.823 -0.408 0.000 0.651 221 V HN 0.565 nan 8.190 nan 0.000 0.450 222 G N -0.654 107.931 108.800 -0.359 0.000 2.432 222 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 222 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 222 G C 1.630 176.410 174.900 -0.201 0.000 1.135 222 G CA 1.172 46.108 45.100 -0.275 0.000 0.767 222 G HN 0.409 nan 8.290 nan 0.000 0.550 223 V N 0.837 120.620 119.914 -0.219 0.000 2.358 223 V HA -0.068 4.052 4.120 -0.000 0.000 0.246 223 V C 2.871 178.835 176.094 -0.217 0.000 1.047 223 V CA 1.069 63.266 62.300 -0.171 0.000 1.035 223 V CB -0.370 31.383 31.823 -0.117 0.000 0.658 223 V HN 0.328 nan 8.190 nan 0.000 0.452 224 L N -0.386 120.604 121.223 -0.389 0.000 2.012 224 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 224 L C 2.663 179.464 176.870 -0.116 0.000 1.073 224 L CA 1.948 56.607 54.840 -0.301 0.000 0.748 224 L CB -0.664 41.127 42.059 -0.447 0.000 0.891 224 L HN 0.327 nan 8.230 nan 0.000 0.431 225 K N 0.384 120.723 120.400 -0.101 0.000 2.002 225 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 225 K C 2.450 179.040 176.600 -0.016 0.000 1.048 225 K CA 2.024 58.303 56.287 -0.014 0.000 0.930 225 K CB -0.319 32.176 32.500 -0.009 0.000 0.714 225 K HN 0.252 nan 8.250 nan 0.000 0.438 226 K N 1.824 122.199 120.400 -0.041 0.000 2.286 226 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 226 K C 1.404 177.997 176.600 -0.013 0.000 1.045 226 K CA 1.587 57.858 56.287 -0.025 0.000 0.935 226 K CB -0.316 32.164 32.500 -0.033 0.000 0.737 226 K HN -0.016 nan 8.250 nan 0.000 0.460 227 K N 0.000 120.390 120.400 -0.017 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 227 K CA 0.000 56.288 56.287 0.001 0.000 0.838 227 K CB 0.000 32.501 32.500 0.001 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543