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 3g1y_1_A DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIANFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPXXRPERL SRLREIIGQD SFLISPXXXX XXXXXGETLR FADAIIVGRS DATA SEQUENCE IYLXXXPAAA AAGIIESI 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.309 176.300 0.015 0.000 0.893 5 R CA 0.000 56.126 56.100 0.043 0.000 0.921 5 R CB 0.000 30.338 30.300 0.063 0.000 0.687 6 V N 1.391 121.308 119.914 0.004 0.000 2.490 6 V HA -0.222 3.915 4.120 0.029 0.000 0.250 6 V C 1.615 177.691 176.094 -0.030 0.000 1.061 6 V CA 2.312 64.605 62.300 -0.012 0.000 1.064 6 V CB -0.312 31.506 31.823 -0.009 0.000 0.670 6 V HN 0.870 nan 8.190 nan 0.000 0.461 7 D N 0.840 121.223 120.400 -0.027 0.000 2.349 7 D HA -0.011 4.646 4.640 0.029 0.000 0.224 7 D C 0.707 176.961 176.300 -0.077 0.000 1.029 7 D CA 0.653 54.627 54.000 -0.044 0.000 0.879 7 D CB -0.052 40.732 40.800 -0.028 0.000 0.906 7 D HN 0.484 nan 8.370 nan 0.000 0.528 8 V N -2.910 116.949 119.914 -0.091 0.000 2.881 8 V HA 0.434 4.572 4.120 0.029 0.000 0.316 8 V C 0.352 176.262 176.094 -0.307 0.000 1.070 8 V CA -1.396 60.786 62.300 -0.197 0.000 0.976 8 V CB 2.005 33.758 31.823 -0.117 0.000 1.038 8 V HN 0.051 nan 8.190 nan 0.000 0.446 9 M N 2.943 122.215 119.600 -0.548 0.000 2.248 9 M HA 0.111 4.608 4.480 0.029 0.000 0.343 9 M C -0.294 175.761 176.300 -0.408 0.000 1.243 9 M CA 0.624 55.623 55.300 -0.501 0.000 1.025 9 M CB 0.150 32.373 32.600 -0.628 0.000 1.759 9 M HN 1.018 nan 8.290 nan 0.000 0.452 10 D N 4.981 125.283 120.400 -0.164 0.000 2.392 10 D HA 0.318 4.975 4.640 0.029 0.000 0.228 10 D C -1.447 174.866 176.300 0.022 0.000 1.074 10 D CA -0.296 53.681 54.000 -0.038 0.000 0.838 10 D CB 1.198 41.988 40.800 -0.015 0.000 1.067 10 D HN 0.403 nan 8.370 nan 0.000 0.511 11 V N 5.896 125.876 119.914 0.111 0.000 2.364 11 V HA 0.185 4.322 4.120 0.029 0.000 0.272 11 V C 0.926 177.086 176.094 0.110 0.000 1.036 11 V CA -0.684 61.700 62.300 0.140 0.000 0.880 11 V CB 1.260 33.231 31.823 0.248 0.000 0.991 11 V HN 0.617 nan 8.190 nan 0.000 0.460 12 M N 5.280 124.930 119.600 0.084 0.000 2.284 12 M HA 0.056 4.553 4.480 0.029 0.000 0.351 12 M C 1.012 177.362 176.300 0.084 0.000 1.443 12 M CA 1.059 56.404 55.300 0.074 0.000 1.031 12 M CB -0.799 31.840 32.600 0.064 0.000 1.893 12 M HN 0.896 nan 8.290 nan 0.000 0.456 13 N N 3.065 121.811 118.700 0.077 0.000 2.713 13 N HA -0.244 4.513 4.740 0.029 0.000 0.251 13 N C -0.602 174.949 175.510 0.069 0.000 1.117 13 N CA 0.848 53.942 53.050 0.074 0.000 0.770 13 N CB -0.856 37.684 38.487 0.089 0.000 1.137 13 N HN 0.821 nan 8.380 nan 0.000 0.566 14 R N -2.255 118.296 120.500 0.084 0.000 3.741 14 R HA -0.208 4.150 4.340 0.029 0.000 0.292 14 R C -0.865 175.476 176.300 0.068 0.000 1.176 14 R CA 0.973 57.125 56.100 0.087 0.000 0.794 14 R CB -1.363 28.974 30.300 0.062 0.000 1.213 14 R HN 0.340 nan 8.270 nan 0.000 0.494 15 L N 0.888 122.154 121.223 0.071 0.000 2.343 15 L HA 0.525 4.882 4.340 0.029 0.000 0.278 15 L C -0.437 176.470 176.870 0.061 0.000 0.996 15 L CA -0.570 54.303 54.840 0.054 0.000 0.831 15 L CB 1.509 43.593 42.059 0.043 0.000 1.232 15 L HN 0.068 nan 8.230 nan 0.000 0.413 16 I N 5.400 125.999 120.570 0.049 0.000 2.354 16 I HA 0.296 4.483 4.170 0.029 0.000 0.292 16 I C -0.638 175.501 176.117 0.036 0.000 0.989 16 I CA -0.877 60.449 61.300 0.043 0.000 1.188 16 I CB 1.772 39.788 38.000 0.026 0.000 1.342 16 I HN 0.484 nan 8.210 nan 0.000 0.457 17 L N 7.209 128.459 121.223 0.046 0.000 2.281 17 L HA 0.516 4.873 4.340 0.029 0.000 0.285 17 L C 0.254 177.162 176.870 0.064 0.000 1.074 17 L CA 0.056 54.936 54.840 0.067 0.000 0.817 17 L CB 0.977 43.088 42.059 0.085 0.000 1.168 17 L HN 0.679 nan 8.230 nan 0.000 0.434 18 A N 6.267 129.147 122.820 0.100 0.000 2.506 18 A HA 0.433 4.771 4.320 0.029 0.000 0.320 18 A C 0.021 177.695 177.584 0.150 0.000 1.424 18 A CA -0.510 51.584 52.037 0.095 0.000 1.044 18 A CB -0.425 18.642 19.000 0.113 0.000 1.140 18 A HN 0.763 nan 8.150 nan 0.000 0.538 19 M N 2.967 122.585 119.600 0.029 0.000 2.725 19 M HA 0.222 4.719 4.480 0.029 0.000 0.322 19 M C -0.497 175.701 176.300 -0.169 0.000 1.393 19 M CA -0.678 54.588 55.300 -0.056 0.000 1.452 19 M CB -0.460 32.142 32.600 0.005 0.000 1.242 19 M HN 0.516 nan 8.290 nan 0.000 0.487 20 D N 3.299 123.501 120.400 -0.330 0.000 2.340 20 D HA 0.126 4.783 4.640 0.029 0.000 0.217 20 D C 0.200 176.324 176.300 -0.294 0.000 1.081 20 D CA 0.235 54.087 54.000 -0.246 0.000 0.842 20 D CB 0.139 40.873 40.800 -0.109 0.000 0.934 20 D HN 0.482 nan 8.370 nan 0.000 0.511 21 L N 0.563 121.542 121.223 -0.407 0.000 2.461 21 L HA 0.143 4.500 4.340 0.029 0.000 0.272 21 L C 1.734 178.551 176.870 -0.090 0.000 1.197 21 L CA 0.045 54.739 54.840 -0.244 0.000 0.836 21 L CB 0.778 42.709 42.059 -0.213 0.000 1.105 21 L HN -0.224 nan 8.230 nan 0.000 0.477 22 M N 0.817 120.391 119.600 -0.043 0.000 2.382 22 M HA 0.075 4.572 4.480 0.029 0.000 0.247 22 M C 0.417 176.729 176.300 0.020 0.000 1.104 22 M CA 0.171 55.470 55.300 -0.003 0.000 1.030 22 M CB 0.088 32.689 32.600 0.001 0.000 1.424 22 M HN 0.512 nan 8.290 nan 0.000 0.486 23 N N 1.624 120.335 118.700 0.019 0.000 2.422 23 N HA 0.122 4.880 4.740 0.029 0.000 0.266 23 N C 0.561 176.105 175.510 0.057 0.000 1.007 23 N CA 0.068 53.138 53.050 0.033 0.000 0.941 23 N CB 1.399 39.901 38.487 0.025 0.000 1.115 23 N HN 0.203 nan 8.380 nan 0.000 0.492 24 R N 3.496 124.037 120.500 0.068 0.000 2.096 24 R HA -0.166 4.191 4.340 0.029 0.000 0.240 24 R C 0.479 176.819 176.300 0.065 0.000 1.139 24 R CA 1.912 58.067 56.100 0.091 0.000 0.952 24 R CB 0.016 30.362 30.300 0.078 0.000 0.854 24 R HN 0.602 nan 8.270 nan 0.000 0.436 25 D N 0.636 121.062 120.400 0.043 0.000 2.104 25 D HA -0.175 4.482 4.640 0.029 0.000 0.194 25 D C 1.512 177.832 176.300 0.034 0.000 0.994 25 D CA 1.474 55.493 54.000 0.032 0.000 0.830 25 D CB -0.421 40.394 40.800 0.025 0.000 0.959 25 D HN 0.382 nan 8.370 nan 0.000 0.452 26 D N 0.792 121.215 120.400 0.037 0.000 2.117 26 D HA -0.078 4.579 4.640 0.029 0.000 0.198 26 D C 2.082 178.409 176.300 0.045 0.000 0.982 26 D CA 1.067 55.089 54.000 0.037 0.000 0.828 26 D CB -0.217 40.602 40.800 0.031 0.000 0.967 26 D HN 0.132 nan 8.370 nan 0.000 0.464 27 A N 1.159 124.022 122.820 0.070 0.000 1.877 27 A HA -0.126 4.212 4.320 0.029 0.000 0.216 27 A C 2.441 180.079 177.584 0.091 0.000 1.186 27 A CA 0.942 53.063 52.037 0.141 0.000 0.620 27 A CB -0.821 18.347 19.000 0.279 0.000 0.822 27 A HN 0.167 nan 8.150 nan 0.000 0.443 28 L N -1.226 120.002 121.223 0.007 0.000 2.046 28 L HA -0.175 4.183 4.340 0.029 0.000 0.208 28 L C 2.797 179.659 176.870 -0.013 0.000 1.077 28 L CA 1.764 56.573 54.840 -0.053 0.000 0.747 28 L CB -0.531 41.521 42.059 -0.012 0.000 0.896 28 L HN 0.474 nan 8.230 nan 0.000 0.432 29 R N 0.187 120.689 120.500 0.005 0.000 2.080 29 R HA -0.170 4.188 4.340 0.029 0.000 0.236 29 R C 2.228 178.499 176.300 -0.048 0.000 1.137 29 R CA 1.951 58.049 56.100 -0.004 0.000 0.943 29 R CB -0.309 30.001 30.300 0.016 0.000 0.846 29 R HN 0.122 nan 8.270 nan 0.000 0.431 30 V N 0.425 120.323 119.914 -0.025 0.000 2.295 30 V HA -0.249 3.889 4.120 0.029 0.000 0.246 30 V C 2.274 178.308 176.094 -0.098 0.000 1.049 30 V CA 2.388 64.680 62.300 -0.013 0.000 1.024 30 V CB -0.696 31.168 31.823 0.069 0.000 0.648 30 V HN 0.513 nan 8.190 nan 0.000 0.447 31 T N 0.427 114.868 114.554 -0.188 0.000 2.746 31 T HA -0.133 4.234 4.350 0.029 0.000 0.267 31 T C 1.918 176.161 174.700 -0.762 0.000 1.039 31 T CA 1.601 63.473 62.100 -0.379 0.000 1.142 31 T CB -0.709 67.936 68.868 -0.371 0.000 0.866 31 T HN 0.626 nan 8.240 nan 0.000 0.444 32 G N 1.107 109.303 108.800 -1.007 0.000 2.422 32 G HA2 -0.181 3.796 3.960 0.029 0.000 0.218 32 G HA3 -0.181 3.796 3.960 0.029 0.000 0.218 32 G C 1.403 176.136 174.900 -0.278 0.000 1.146 32 G CA 0.528 45.159 45.100 -0.781 0.000 0.769 32 G HN 0.510 nan 8.290 nan 0.000 0.547 33 E N -0.283 119.816 120.200 -0.168 0.000 2.338 33 E HA -0.034 4.333 4.350 0.029 0.000 0.197 33 E C 2.296 178.904 176.600 0.012 0.000 1.007 33 E CA 0.996 57.368 56.400 -0.047 0.000 0.849 33 E CB 0.104 29.797 29.700 -0.010 0.000 0.774 33 E HN 0.517 nan 8.360 nan 0.000 0.506 34 V N -2.163 117.740 119.914 -0.019 0.000 3.477 34 V HA 0.262 4.400 4.120 0.029 0.000 0.297 34 V C 1.630 177.756 176.094 0.053 0.000 1.433 34 V CA -0.215 62.158 62.300 0.121 0.000 1.052 34 V CB 0.538 32.426 31.823 0.108 0.000 0.895 34 V HN -0.053 nan 8.190 nan 0.000 0.438 35 R N 2.162 122.613 120.500 -0.081 0.000 2.200 35 R HA -0.125 4.232 4.340 0.029 0.000 0.234 35 R C 1.937 178.187 176.300 -0.084 0.000 1.127 35 R CA 2.099 58.157 56.100 -0.070 0.000 0.989 35 R CB -0.681 29.577 30.300 -0.070 0.000 0.869 35 R HN 0.759 nan 8.270 nan 0.000 0.459 36 E N -1.390 118.683 120.200 -0.212 0.000 2.418 36 E HA -0.161 4.207 4.350 0.029 0.000 0.197 36 E C 0.408 176.738 176.600 -0.450 0.000 1.026 36 E CA 0.801 56.971 56.400 -0.382 0.000 0.862 36 E CB 0.120 29.462 29.700 -0.597 0.000 0.799 36 E HN 0.504 nan 8.360 nan 0.000 0.518 37 Y N -0.899 119.400 120.300 -0.002 0.000 2.535 37 Y HA 0.355 4.923 4.550 0.030 0.000 0.264 37 Y C 0.596 176.502 175.900 0.010 0.000 1.087 37 Y CA -0.134 57.968 58.100 0.003 0.000 1.285 37 Y CB 0.966 39.424 38.460 -0.002 0.000 1.200 37 Y HN -0.134 nan 8.280 nan 0.000 0.514 38 I N 1.064 121.720 120.570 0.144 0.000 2.582 38 I HA 0.209 4.397 4.170 0.029 0.000 0.292 38 I C -0.459 175.700 176.117 0.071 0.000 1.066 38 I CA -0.554 60.806 61.300 0.101 0.000 1.053 38 I CB 2.153 40.211 38.000 0.096 0.000 1.241 38 I HN 0.006 nan 8.210 nan 0.000 0.421 39 D N 1.854 122.297 120.400 0.072 0.000 2.503 39 D HA 0.083 4.740 4.640 0.029 0.000 0.218 39 D C -0.181 176.165 176.300 0.077 0.000 1.183 39 D CA 0.046 54.090 54.000 0.072 0.000 0.827 39 D CB 0.714 41.549 40.800 0.059 0.000 1.034 39 D HN 0.317 nan 8.370 nan 0.000 0.510 40 T N 0.430 115.029 114.554 0.074 0.000 2.881 40 T HA 0.522 4.889 4.350 0.029 0.000 0.291 40 T C -0.731 173.997 174.700 0.046 0.000 0.990 40 T CA -0.540 61.596 62.100 0.059 0.000 0.976 40 T CB 2.292 71.200 68.868 0.065 0.000 0.970 40 T HN -0.124 nan 8.240 nan 0.000 0.438 41 V N 3.427 123.357 119.914 0.028 0.000 2.540 41 V HA 0.531 4.668 4.120 0.029 0.000 0.302 41 V C -0.085 175.954 176.094 -0.091 0.000 1.035 41 V CA -1.027 61.273 62.300 0.001 0.000 0.873 41 V CB 2.069 33.930 31.823 0.063 0.000 0.992 41 V HN 0.740 nan 8.190 nan 0.000 0.428 42 K N 5.037 125.375 120.400 -0.104 0.000 2.263 42 K HA 0.670 5.007 4.320 0.029 0.000 0.272 42 K C -1.174 175.319 176.600 -0.178 0.000 1.033 42 K CA -0.401 55.788 56.287 -0.163 0.000 0.884 42 K CB 0.837 33.253 32.500 -0.140 0.000 1.107 42 K HN 0.643 nan 8.250 nan 0.000 0.460 43 I N 2.991 123.415 120.570 -0.243 0.000 2.493 43 I HA 0.438 4.625 4.170 0.029 0.000 0.298 43 I C 0.580 176.611 176.117 -0.143 0.000 0.998 43 I CA -0.864 60.297 61.300 -0.230 0.000 1.137 43 I CB 2.116 39.913 38.000 -0.340 0.000 1.310 43 I HN 0.766 nan 8.210 nan 0.000 0.445 44 G N 2.364 111.141 108.800 -0.039 0.000 3.016 44 G HA2 0.325 4.302 3.960 0.029 0.000 0.270 44 G HA3 0.325 4.302 3.960 0.029 0.000 0.270 44 G C -0.205 174.774 174.900 0.132 0.000 1.352 44 G CA -0.170 44.963 45.100 0.054 0.000 1.060 44 G HN 0.468 nan 8.290 nan 0.000 0.538 45 Y N 0.500 120.855 120.300 0.091 0.000 2.274 45 Y HA 0.010 4.579 4.550 0.032 0.000 0.290 45 Y C 0.188 176.053 175.900 -0.058 0.000 1.145 45 Y CA 1.286 59.324 58.100 -0.104 0.000 1.203 45 Y CB -1.253 37.088 38.460 -0.198 0.000 0.984 45 Y HN 0.294 nan 8.280 nan 0.000 0.533 46 P HA -0.213 nan 4.420 nan 0.000 0.215 46 P C 1.894 179.223 177.300 0.048 0.000 1.157 46 P CA 1.388 64.524 63.100 0.061 0.000 0.874 46 P CB -0.051 31.669 31.700 0.034 0.000 0.790 47 L N -0.865 120.385 121.223 0.045 0.000 2.044 47 L HA -0.085 4.272 4.340 0.029 0.000 0.205 47 L C 2.218 179.128 176.870 0.068 0.000 1.075 47 L CA 1.742 56.609 54.840 0.045 0.000 0.747 47 L CB -1.171 40.901 42.059 0.023 0.000 0.903 47 L HN -0.204 nan 8.230 nan 0.000 0.435 48 V N -0.222 119.748 119.914 0.092 0.000 2.343 48 V HA -0.289 3.848 4.120 0.029 0.000 0.247 48 V C 2.517 178.653 176.094 0.070 0.000 1.051 48 V CA 1.965 64.330 62.300 0.108 0.000 1.036 48 V CB -0.479 31.453 31.823 0.182 0.000 0.654 48 V HN 0.426 nan 8.190 nan 0.000 0.451 49 L N -0.653 120.601 121.223 0.052 0.000 2.156 49 L HA -0.083 4.275 4.340 0.029 0.000 0.208 49 L C 2.477 179.348 176.870 0.002 0.000 1.095 49 L CA 1.278 56.115 54.840 -0.006 0.000 0.770 49 L CB -0.483 41.543 42.059 -0.055 0.000 0.914 49 L HN 0.294 nan 8.230 nan 0.000 0.439 50 S N -0.795 114.917 115.700 0.019 0.000 2.425 50 S HA -0.041 4.447 4.470 0.029 0.000 0.225 50 S C 1.610 176.226 174.600 0.028 0.000 1.024 50 S CA 0.806 59.017 58.200 0.018 0.000 0.951 50 S CB 0.108 63.321 63.200 0.022 0.000 0.796 50 S HN 0.385 nan 8.310 nan 0.000 0.498 51 E N 0.103 120.329 120.200 0.044 0.000 2.490 51 E HA 0.340 4.707 4.350 0.029 0.000 0.209 51 E C 0.829 177.461 176.600 0.055 0.000 0.971 51 E CA 0.311 56.743 56.400 0.054 0.000 0.988 51 E CB 0.863 30.610 29.700 0.079 0.000 1.029 51 E HN 0.403 nan 8.360 nan 0.000 0.496 52 G N 1.673 110.505 108.800 0.053 0.000 2.650 52 G HA2 -0.187 3.791 3.960 0.029 0.000 0.686 52 G HA3 -0.187 3.791 3.960 0.029 0.000 0.686 52 G C 0.519 175.464 174.900 0.075 0.000 1.205 52 G CA -0.228 44.903 45.100 0.052 0.000 0.781 52 G HN -0.094 nan 8.290 nan 0.000 0.648 53 M N 0.470 120.116 119.600 0.076 0.000 2.358 53 M HA -0.036 4.461 4.480 0.029 0.000 0.264 53 M C 1.836 178.189 176.300 0.090 0.000 1.064 53 M CA 1.511 56.871 55.300 0.099 0.000 1.093 53 M CB -0.861 31.799 32.600 0.100 0.000 1.401 53 M HN 0.625 nan 8.290 nan 0.000 0.440 54 D N 0.438 120.883 120.400 0.075 0.000 2.309 54 D HA -0.106 4.552 4.640 0.029 0.000 0.212 54 D C 1.876 178.234 176.300 0.095 0.000 0.968 54 D CA 0.644 54.687 54.000 0.070 0.000 0.882 54 D CB -0.242 40.589 40.800 0.052 0.000 0.918 54 D HN 0.404 nan 8.370 nan 0.000 0.503 55 I N 0.352 120.995 120.570 0.123 0.000 2.567 55 I HA -0.215 3.973 4.170 0.029 0.000 0.257 55 I C 1.932 178.206 176.117 0.262 0.000 1.184 55 I CA 0.606 62.030 61.300 0.206 0.000 1.451 55 I CB 0.143 38.283 38.000 0.233 0.000 1.089 55 I HN -0.071 nan 8.210 nan 0.000 0.441 56 I N 0.724 121.374 120.570 0.134 0.000 2.142 56 I HA -0.289 3.898 4.170 0.029 0.000 0.240 56 I C 2.710 178.909 176.117 0.136 0.000 1.078 56 I CA 1.424 62.774 61.300 0.083 0.000 1.343 56 I CB -0.571 37.449 38.000 0.034 0.000 1.046 56 I HN 0.246 nan 8.210 nan 0.000 0.405 57 A N 0.087 122.969 122.820 0.103 0.000 1.933 57 A HA -0.262 4.076 4.320 0.029 0.000 0.218 57 A C 2.284 179.908 177.584 0.067 0.000 1.175 57 A CA 1.861 53.943 52.037 0.075 0.000 0.628 57 A CB -0.636 18.393 19.000 0.049 0.000 0.814 57 A HN 0.511 nan 8.150 nan 0.000 0.444 58 E N -1.176 119.076 120.200 0.087 0.000 2.077 58 E HA -0.199 4.168 4.350 0.029 0.000 0.193 58 E C 1.620 178.179 176.600 -0.068 0.000 0.989 58 E CA 1.318 57.718 56.400 0.000 0.000 0.800 58 E CB -0.243 29.469 29.700 0.019 0.000 0.746 58 E HN 0.582 nan 8.360 nan 0.000 0.452 59 F N 1.020 120.936 119.950 -0.056 0.000 2.102 59 F HA -0.121 4.424 4.527 0.030 0.000 0.298 59 F C 2.598 178.390 175.800 -0.013 0.000 1.105 59 F CA 1.358 59.372 58.000 0.023 0.000 1.239 59 F CB -0.188 38.908 39.000 0.159 0.000 0.991 59 F HN -0.046 nan 8.300 nan 0.000 0.474 60 R N 0.119 120.736 120.500 0.195 0.000 2.081 60 R HA -0.176 4.181 4.340 0.029 0.000 0.235 60 R C 2.217 178.524 176.300 0.011 0.000 1.131 60 R CA 1.518 57.682 56.100 0.108 0.000 0.960 60 R CB -0.489 29.860 30.300 0.081 0.000 0.856 60 R HN 0.287 nan 8.270 nan 0.000 0.436 61 K N 0.959 121.327 120.400 -0.054 0.000 2.076 61 K HA -0.075 4.263 4.320 0.029 0.000 0.204 61 K C 2.116 178.599 176.600 -0.196 0.000 1.051 61 K CA 0.959 57.188 56.287 -0.097 0.000 0.949 61 K CB 0.121 32.569 32.500 -0.087 0.000 0.726 61 K HN 0.018 nan 8.250 nan 0.000 0.443 62 R N -0.833 119.419 120.500 -0.414 0.000 2.115 62 R HA -0.055 4.302 4.340 0.029 0.000 0.226 62 R C 1.198 177.117 176.300 -0.635 0.000 1.100 62 R CA 1.196 56.884 56.100 -0.687 0.000 0.980 62 R CB 0.043 29.613 30.300 -1.217 0.000 0.875 62 R HN 0.236 nan 8.270 nan 0.000 0.445 63 F N -1.877 118.060 119.950 -0.021 0.000 2.784 63 F HA 0.370 4.915 4.527 0.031 0.000 0.323 63 F C 1.273 177.083 175.800 0.016 0.000 1.085 63 F CA -0.102 57.894 58.000 -0.006 0.000 1.196 63 F CB 0.243 39.243 39.000 0.000 0.000 1.053 63 F HN 0.057 nan 8.300 nan 0.000 0.578 64 G N 1.568 110.446 108.800 0.131 0.000 2.249 64 G HA2 -0.311 3.666 3.960 0.029 0.000 0.273 64 G HA3 -0.311 3.666 3.960 0.029 0.000 0.273 64 G C 0.279 175.252 174.900 0.122 0.000 1.036 64 G CA 0.151 45.308 45.100 0.096 0.000 0.824 64 G HN 0.639 nan 8.290 nan 0.000 0.504 65 C N -1.326 118.082 119.300 0.181 0.000 2.351 65 C HA 0.903 5.381 4.460 0.029 0.000 0.359 65 C C 0.915 175.977 174.990 0.121 0.000 1.193 65 C CA -1.670 57.446 59.018 0.162 0.000 2.270 65 C CB 1.449 29.326 27.740 0.229 0.000 2.369 65 C HN 0.776 nan 8.230 nan 0.000 0.553 66 R N 1.634 122.183 120.500 0.082 0.000 2.441 66 R HA 0.559 4.916 4.340 0.029 0.000 0.284 66 R C -0.909 175.411 176.300 0.033 0.000 1.070 66 R CA -0.356 55.773 56.100 0.048 0.000 1.047 66 R CB 0.393 30.713 30.300 0.033 0.000 1.016 66 R HN 0.787 nan 8.270 nan 0.000 0.477 67 I N 6.290 126.861 120.570 0.001 0.000 2.406 67 I HA 0.317 4.504 4.170 0.029 0.000 0.290 67 I C -0.095 175.958 176.117 -0.107 0.000 0.999 67 I CA -0.804 60.459 61.300 -0.063 0.000 1.124 67 I CB 1.717 39.672 38.000 -0.076 0.000 1.289 67 I HN 0.642 nan 8.210 nan 0.000 0.441 68 I N 5.278 125.742 120.570 -0.176 0.000 2.330 68 I HA 0.387 4.575 4.170 0.029 0.000 0.289 68 I C 0.516 176.421 176.117 -0.353 0.000 1.001 68 I CA -0.649 60.503 61.300 -0.247 0.000 1.193 68 I CB 1.812 39.613 38.000 -0.332 0.000 1.345 68 I HN 0.606 nan 8.210 nan 0.000 0.461 69 A N 4.872 127.407 122.820 -0.476 0.000 2.376 69 A HA 0.204 4.541 4.320 0.029 0.000 0.298 69 A C 0.342 177.455 177.584 -0.785 0.000 1.271 69 A CA -0.284 51.213 52.037 -0.899 0.000 0.926 69 A CB -0.266 17.854 19.000 -1.467 0.000 1.141 69 A HN 0.718 nan 8.150 nan 0.000 0.539 70 N N 2.900 121.295 118.700 -0.509 0.000 3.254 70 N HA 0.140 4.897 4.740 0.029 0.000 0.308 70 N C -0.221 175.232 175.510 -0.094 0.000 1.281 70 N CA -0.234 52.663 53.050 -0.254 0.000 1.212 70 N CB -0.523 37.868 38.487 -0.160 0.000 1.478 70 N HN 0.513 nan 8.380 nan 0.000 0.548 71 F N 0.885 120.596 119.950 -0.398 0.000 2.698 71 F HA 0.242 4.785 4.527 0.028 0.000 0.295 71 F C 0.978 176.684 175.800 -0.156 0.000 1.124 71 F CA -0.198 57.468 58.000 -0.556 0.000 1.426 71 F CB -0.338 38.290 39.000 -0.621 0.000 1.120 71 F HN 0.203 nan 8.300 nan 0.000 0.583 72 K N 0.859 121.280 120.400 0.035 0.000 3.451 72 K HA -0.159 4.178 4.320 0.029 0.000 0.273 72 K C -0.357 176.325 176.600 0.137 0.000 0.944 72 K CA -0.077 56.193 56.287 -0.028 0.000 0.734 72 K CB -1.822 30.642 32.500 -0.061 0.000 1.437 72 K HN -0.037 nan 8.250 nan 0.000 0.454 73 V N 0.456 120.435 119.914 0.109 0.000 2.584 73 V HA 0.059 4.197 4.120 0.029 0.000 0.303 73 V C 1.174 177.307 176.094 0.066 0.000 1.035 73 V CA 1.294 63.661 62.300 0.111 0.000 1.172 73 V CB 1.014 32.875 31.823 0.063 0.000 0.896 73 V HN 0.593 nan 8.190 nan 0.000 0.486 74 A N 3.708 126.547 122.820 0.032 0.000 3.106 74 A HA 0.395 4.733 4.320 0.029 0.000 0.227 74 A C -0.110 177.410 177.584 -0.107 0.000 0.920 74 A CA -0.429 51.532 52.037 -0.127 0.000 1.088 74 A CB 0.011 18.898 19.000 -0.189 0.000 1.233 74 A HN 0.746 nan 8.150 nan 0.000 0.503 75 D N 0.073 120.439 120.400 -0.058 0.000 2.627 75 D HA 0.523 5.180 4.640 0.029 0.000 0.259 75 D C 0.467 176.742 176.300 -0.042 0.000 1.164 75 D CA -0.339 53.638 54.000 -0.038 0.000 1.087 75 D CB 1.434 42.224 40.800 -0.016 0.000 1.217 75 D HN 0.461 nan 8.370 nan 0.000 0.630 76 I N -1.925 118.630 120.570 -0.025 0.000 3.004 76 I HA 0.222 4.409 4.170 0.029 0.000 0.287 76 I C -1.835 174.272 176.117 -0.016 0.000 1.144 76 I CA -1.454 59.834 61.300 -0.020 0.000 1.353 76 I CB 0.381 38.373 38.000 -0.012 0.000 1.417 76 I HN 0.110 nan 8.210 nan 0.000 0.602 77 P HA -0.254 nan 4.420 nan 0.000 0.215 77 P C 1.445 178.743 177.300 -0.003 0.000 1.163 77 P CA 1.805 64.902 63.100 -0.006 0.000 0.894 77 P CB 0.035 31.733 31.700 -0.002 0.000 0.791 78 E N -1.215 118.983 120.200 -0.002 0.000 2.085 78 E HA -0.173 4.195 4.350 0.029 0.000 0.194 78 E C 1.593 178.191 176.600 -0.002 0.000 0.994 78 E CA 1.758 58.158 56.400 -0.000 0.000 0.801 78 E CB -0.395 29.305 29.700 -0.001 0.000 0.743 78 E HN 0.153 nan 8.360 nan 0.000 0.453 79 T N 0.821 115.371 114.554 -0.006 0.000 2.857 79 T HA -0.071 4.296 4.350 0.029 0.000 0.266 79 T C 1.541 176.238 174.700 -0.005 0.000 1.048 79 T CA 1.030 63.126 62.100 -0.007 0.000 1.139 79 T CB -0.243 68.618 68.868 -0.011 0.000 0.874 79 T HN 0.155 nan 8.240 nan 0.000 0.455 80 N N 1.199 119.895 118.700 -0.006 0.000 2.104 80 N HA -0.092 4.666 4.740 0.029 0.000 0.190 80 N C 1.805 177.309 175.510 -0.010 0.000 1.024 80 N CA 1.009 54.055 53.050 -0.006 0.000 0.853 80 N CB -0.296 38.186 38.487 -0.009 0.000 1.008 80 N HN 0.560 nan 8.380 nan 0.000 0.424 81 E N 0.922 121.121 120.200 -0.002 0.000 2.058 81 E HA -0.185 4.182 4.350 0.029 0.000 0.194 81 E C 1.442 178.041 176.600 -0.001 0.000 0.997 81 E CA 1.216 57.619 56.400 0.006 0.000 0.801 81 E CB 0.100 29.808 29.700 0.014 0.000 0.746 81 E HN 0.312 nan 8.360 nan 0.000 0.450 82 K N 0.126 120.525 120.400 -0.001 0.000 2.057 82 K HA -0.114 4.224 4.320 0.029 0.000 0.207 82 K C 2.257 178.851 176.600 -0.010 0.000 1.049 82 K CA 1.334 57.620 56.287 -0.001 0.000 0.931 82 K CB -0.130 32.370 32.500 -0.000 0.000 0.714 82 K HN 0.236 nan 8.250 nan 0.000 0.440 83 I N 0.831 121.395 120.570 -0.011 0.000 2.179 83 I HA -0.354 3.834 4.170 0.029 0.000 0.242 83 I C 2.452 178.529 176.117 -0.067 0.000 1.088 83 I CA 0.987 62.288 61.300 0.003 0.000 1.357 83 I CB -0.372 37.654 38.000 0.043 0.000 1.051 83 I HN 0.255 nan 8.210 nan 0.000 0.409 84 C N 0.209 119.420 119.300 -0.149 0.000 2.432 84 C HA -0.167 4.310 4.460 0.029 0.000 0.277 84 C C 2.977 177.722 174.990 -0.409 0.000 1.249 84 C CA 0.930 59.692 59.018 -0.427 0.000 1.725 84 C CB -1.162 26.394 27.740 -0.307 0.000 2.028 84 C HN 0.454 nan 8.230 nan 0.000 0.477 85 R N 1.040 121.480 120.500 -0.099 0.000 2.091 85 R HA -0.135 4.223 4.340 0.029 0.000 0.238 85 R C 2.221 178.535 176.300 0.023 0.000 1.136 85 R CA 1.827 57.946 56.100 0.032 0.000 0.959 85 R CB -0.411 29.920 30.300 0.051 0.000 0.856 85 R HN 0.487 nan 8.270 nan 0.000 0.437 86 A N -0.313 122.505 122.820 -0.004 0.000 1.902 86 A HA -0.122 4.215 4.320 0.029 0.000 0.217 86 A C 2.150 179.754 177.584 0.034 0.000 1.181 86 A CA 1.974 54.026 52.037 0.026 0.000 0.623 86 A CB -0.785 18.234 19.000 0.030 0.000 0.818 86 A HN 0.463 nan 8.150 nan 0.000 0.443 87 T N -0.450 114.086 114.554 -0.030 0.000 2.777 87 T HA -0.059 4.309 4.350 0.029 0.000 0.266 87 T C 1.481 176.182 174.700 0.001 0.000 1.040 87 T CA 1.425 63.504 62.100 -0.035 0.000 1.141 87 T CB -0.373 68.402 68.868 -0.156 0.000 0.868 87 T HN 0.383 nan 8.240 nan 0.000 0.444 88 F N 1.596 121.556 119.950 0.017 0.000 2.206 88 F HA 0.177 4.720 4.527 0.026 0.000 0.298 88 F C 2.269 178.074 175.800 0.008 0.000 1.090 88 F CA 0.154 58.154 58.000 -0.001 0.000 1.323 88 F CB -0.606 38.392 39.000 -0.002 0.000 1.028 88 F HN 0.083 nan 8.300 nan 0.000 0.492 89 K N 0.603 121.119 120.400 0.194 0.000 2.147 89 K HA -0.096 4.242 4.320 0.029 0.000 0.205 89 K C 2.007 178.663 176.600 0.094 0.000 1.049 89 K CA 1.139 57.497 56.287 0.118 0.000 0.936 89 K CB -0.210 32.341 32.500 0.086 0.000 0.722 89 K HN 0.163 nan 8.250 nan 0.000 0.446 90 A N -0.084 122.793 122.820 0.095 0.000 2.209 90 A HA 0.132 4.469 4.320 0.029 0.000 0.212 90 A C 1.392 179.023 177.584 0.077 0.000 1.158 90 A CA 1.097 53.182 52.037 0.080 0.000 0.742 90 A CB -0.385 18.666 19.000 0.085 0.000 0.790 90 A HN 0.605 nan 8.150 nan 0.000 0.472 91 G N -2.446 106.411 108.800 0.094 0.000 2.184 91 G HA2 0.151 4.128 3.960 0.029 0.000 0.206 91 G HA3 0.151 4.128 3.960 0.029 0.000 0.206 91 G C 0.431 175.380 174.900 0.081 0.000 0.995 91 G CA 0.066 45.212 45.100 0.077 0.000 0.651 91 G HN 1.550 nan 8.290 nan 0.000 0.511 92 A N 0.594 123.479 122.820 0.109 0.000 2.511 92 A HA 0.485 4.823 4.320 0.029 0.000 0.242 92 A C 1.190 178.865 177.584 0.151 0.000 1.069 92 A CA 0.989 53.080 52.037 0.091 0.000 0.763 92 A CB 0.222 19.236 19.000 0.024 0.000 1.001 92 A HN 0.277 nan 8.150 nan 0.000 0.498 93 D N 0.881 121.317 120.400 0.059 0.000 2.234 93 D HA 0.237 4.895 4.640 0.029 0.000 0.205 93 D C 0.724 177.054 176.300 0.050 0.000 0.962 93 D CA 1.730 55.738 54.000 0.014 0.000 0.855 93 D CB 0.273 41.075 40.800 0.004 0.000 0.951 93 D HN 0.715 nan 8.370 nan 0.000 0.500 94 A N 0.162 123.070 122.820 0.146 0.000 2.609 94 A HA 0.666 5.004 4.320 0.029 0.000 0.291 94 A C -1.595 176.089 177.584 0.167 0.000 1.096 94 A CA -0.596 51.593 52.037 0.253 0.000 0.684 94 A CB 1.906 21.087 19.000 0.302 0.000 1.282 94 A HN 0.077 nan 8.150 nan 0.000 0.412 95 I N 0.629 121.316 120.570 0.195 0.000 2.686 95 I HA 0.591 4.779 4.170 0.029 0.000 0.295 95 I C -1.483 174.640 176.117 0.010 0.000 1.114 95 I CA -1.090 60.172 61.300 -0.064 0.000 1.038 95 I CB 1.622 39.505 38.000 -0.195 0.000 1.238 95 I HN 0.622 nan 8.210 nan 0.000 0.420 96 I N 7.234 127.741 120.570 -0.106 0.000 2.331 96 I HA 0.397 4.584 4.170 0.029 0.000 0.292 96 I C -0.736 175.355 176.117 -0.044 0.000 0.998 96 I CA -0.634 60.640 61.300 -0.042 0.000 1.267 96 I CB 1.562 39.489 38.000 -0.122 0.000 1.386 96 I HN 0.198 nan 8.210 nan 0.000 0.476 97 V N 5.335 125.240 119.914 -0.015 0.000 2.680 97 V HA 0.301 4.439 4.120 0.029 0.000 0.309 97 V C -0.326 175.749 176.094 -0.032 0.000 1.052 97 V CA -0.792 61.496 62.300 -0.019 0.000 0.908 97 V CB 1.864 33.689 31.823 0.003 0.000 1.001 97 V HN 0.616 nan 8.190 nan 0.000 0.431 98 H N 1.574 120.621 119.070 -0.037 0.000 2.629 98 H HA 0.394 4.969 4.556 0.032 0.000 0.357 98 H C 1.108 176.374 175.328 -0.104 0.000 1.121 98 H CA 0.792 56.801 56.048 -0.066 0.000 1.406 98 H CB 1.602 31.215 29.762 -0.249 0.000 1.456 98 H HN 0.854 nan 8.280 nan 0.000 0.579 99 G N 2.328 111.233 108.800 0.175 0.000 2.833 99 G HA2 -0.145 3.832 3.960 0.029 0.000 0.210 99 G HA3 -0.145 3.832 3.960 0.029 0.000 0.210 99 G C 1.193 176.156 174.900 0.105 0.000 1.139 99 G CA 0.081 45.247 45.100 0.110 0.000 0.771 99 G HN 0.677 nan 8.290 nan 0.000 0.535 100 F N 2.153 122.169 119.950 0.109 0.000 2.250 100 F HA 0.117 4.658 4.527 0.024 0.000 0.301 100 F C -0.469 175.338 175.800 0.011 0.000 1.077 100 F CA 0.248 58.270 58.000 0.037 0.000 1.348 100 F CB -1.552 37.438 39.000 -0.016 0.000 1.040 100 F HN 0.023 nan 8.300 nan 0.000 0.509 101 P HA 0.247 nan 4.420 nan 0.000 0.242 101 P C 0.423 177.705 177.300 -0.030 0.000 1.197 101 P CA 1.212 64.224 63.100 -0.147 0.000 0.765 101 P CB -0.104 31.414 31.700 -0.305 0.000 0.936 102 G N -1.183 107.618 108.800 0.001 0.000 2.541 102 G HA2 0.058 4.035 3.960 0.029 0.000 0.686 102 G HA3 0.058 4.035 3.960 0.029 0.000 0.686 102 G C 0.728 175.636 174.900 0.014 0.000 1.286 102 G CA -0.465 44.648 45.100 0.022 0.000 0.894 102 G HN 0.084 nan 8.290 nan 0.000 0.575 103 A N -0.770 122.064 122.820 0.022 0.000 1.930 103 A HA 0.095 4.432 4.320 0.029 0.000 0.217 103 A C 1.982 179.573 177.584 0.011 0.000 1.175 103 A CA 2.645 54.694 52.037 0.021 0.000 0.627 103 A CB -0.463 18.552 19.000 0.025 0.000 0.815 103 A HN 0.721 nan 8.150 nan 0.000 0.443 104 D N -0.302 120.103 120.400 0.008 0.000 2.144 104 D HA -0.060 4.598 4.640 0.029 0.000 0.199 104 D C 2.229 178.528 176.300 -0.001 0.000 0.984 104 D CA 1.468 55.471 54.000 0.005 0.000 0.834 104 D CB -0.255 40.548 40.800 0.004 0.000 0.955 104 D HN 0.347 nan 8.370 nan 0.000 0.465 105 S N -0.484 115.210 115.700 -0.010 0.000 2.402 105 S HA -0.081 4.407 4.470 0.029 0.000 0.229 105 S C 2.179 176.770 174.600 -0.015 0.000 1.021 105 S CA 0.402 58.589 58.200 -0.021 0.000 0.974 105 S CB 0.007 63.178 63.200 -0.048 0.000 0.800 105 S HN 0.087 nan 8.310 nan 0.000 0.484 106 V N 1.451 121.359 119.914 -0.009 0.000 2.379 106 V HA -0.058 4.079 4.120 0.029 0.000 0.245 106 V C 2.420 178.517 176.094 0.004 0.000 1.044 106 V CA 1.471 63.770 62.300 -0.003 0.000 1.036 106 V CB -0.524 31.301 31.823 0.003 0.000 0.664 106 V HN 0.355 nan 8.190 nan 0.000 0.453 107 R N 0.267 120.770 120.500 0.007 0.000 2.120 107 R HA -0.159 4.198 4.340 0.029 0.000 0.234 107 R C 2.284 178.593 176.300 0.016 0.000 1.123 107 R CA 1.487 57.593 56.100 0.010 0.000 0.975 107 R CB -0.391 29.915 30.300 0.010 0.000 0.866 107 R HN 0.503 nan 8.270 nan 0.000 0.446 108 A N 0.176 123.004 122.820 0.013 0.000 1.940 108 A HA -0.202 4.136 4.320 0.029 0.000 0.219 108 A C 2.387 179.989 177.584 0.031 0.000 1.176 108 A CA 1.678 53.725 52.037 0.017 0.000 0.631 108 A CB -0.776 18.229 19.000 0.009 0.000 0.814 108 A HN 0.575 nan 8.150 nan 0.000 0.446 109 C N -0.947 118.370 119.300 0.030 0.000 2.466 109 C HA 0.049 4.526 4.460 0.029 0.000 0.278 109 C C 2.584 177.630 174.990 0.092 0.000 1.288 109 C CA 0.744 59.794 59.018 0.053 0.000 1.722 109 C CB -1.469 26.291 27.740 0.034 0.000 2.017 109 C HN 0.623 nan 8.230 nan 0.000 0.488 110 L N 1.454 122.709 121.223 0.053 0.000 2.083 110 L HA -0.159 4.198 4.340 0.029 0.000 0.209 110 L C 2.339 179.235 176.870 0.045 0.000 1.083 110 L CA 1.304 56.168 54.840 0.040 0.000 0.752 110 L CB -0.751 41.313 42.059 0.009 0.000 0.899 110 L HN 0.429 nan 8.230 nan 0.000 0.433 111 N N -0.161 118.566 118.700 0.044 0.000 2.084 111 N HA -0.144 4.613 4.740 0.029 0.000 0.190 111 N C 1.878 177.424 175.510 0.061 0.000 1.030 111 N CA 1.313 54.387 53.050 0.040 0.000 0.849 111 N CB -0.513 37.993 38.487 0.033 0.000 1.012 111 N HN 0.125 nan 8.380 nan 0.000 0.423 112 V N 1.486 121.464 119.914 0.106 0.000 2.427 112 V HA -0.121 4.017 4.120 0.029 0.000 0.248 112 V C 2.402 178.610 176.094 0.189 0.000 1.051 112 V CA 1.604 64.003 62.300 0.166 0.000 1.048 112 V CB -0.973 30.980 31.823 0.217 0.000 0.666 112 V HN 0.280 nan 8.190 nan 0.000 0.456 113 A N 0.002 122.947 122.820 0.208 0.000 1.933 113 A HA -0.249 4.088 4.320 0.029 0.000 0.218 113 A C 2.190 179.716 177.584 -0.097 0.000 1.175 113 A CA 2.042 54.070 52.037 -0.016 0.000 0.628 113 A CB -0.437 18.588 19.000 0.042 0.000 0.814 113 A HN 0.548 nan 8.150 nan 0.000 0.444 114 E N 0.734 120.918 120.200 -0.028 0.000 2.047 114 E HA -0.215 4.152 4.350 0.029 0.000 0.191 114 E C 2.007 178.582 176.600 -0.041 0.000 0.987 114 E CA 1.763 58.139 56.400 -0.039 0.000 0.799 114 E CB -0.346 29.345 29.700 -0.016 0.000 0.752 114 E HN 0.820 nan 8.360 nan 0.000 0.449 115 E N -0.467 119.725 120.200 -0.015 0.000 2.150 115 E HA -0.174 4.194 4.350 0.029 0.000 0.193 115 E C 1.699 178.282 176.600 -0.028 0.000 0.985 115 E CA 1.244 57.638 56.400 -0.010 0.000 0.814 115 E CB -0.242 29.469 29.700 0.018 0.000 0.752 115 E HN 0.325 nan 8.360 nan 0.000 0.466 116 M N 0.054 119.618 119.600 -0.060 0.000 2.371 116 M HA 0.248 4.746 4.480 0.029 0.000 0.246 116 M C 0.791 176.984 176.300 -0.178 0.000 1.103 116 M CA 0.491 55.730 55.300 -0.102 0.000 1.010 116 M CB 1.225 33.773 32.600 -0.087 0.000 1.457 116 M HN 0.319 nan 8.290 nan 0.000 0.486 117 G N 2.351 111.045 108.800 -0.178 0.000 2.272 117 G HA2 -0.207 3.770 3.960 0.029 0.000 0.280 117 G HA3 -0.207 3.770 3.960 0.029 0.000 0.280 117 G C -0.091 174.649 174.900 -0.267 0.000 1.067 117 G CA 0.019 45.011 45.100 -0.179 0.000 0.902 117 G HN 0.331 nan 8.290 nan 0.000 0.500 118 R N -0.635 119.610 120.500 -0.426 0.000 3.055 118 R HA 0.776 5.133 4.340 0.029 0.000 0.231 118 R C -0.029 176.060 176.300 -0.351 0.000 1.443 118 R CA -0.787 54.974 56.100 -0.566 0.000 1.063 118 R CB 0.617 30.062 30.300 -1.425 0.000 1.514 118 R HN 0.338 nan 8.270 nan 0.000 0.510 119 E N 0.493 120.563 120.200 -0.216 0.000 2.288 119 E HA 0.436 4.804 4.350 0.029 0.000 0.268 119 E C -0.925 175.759 176.600 0.141 0.000 0.885 119 E CA -0.905 55.470 56.400 -0.042 0.000 0.767 119 E CB 2.860 32.549 29.700 -0.018 0.000 1.220 119 E HN 0.084 nan 8.360 nan 0.000 0.427 120 V N 2.772 122.721 119.914 0.057 0.000 2.495 120 V HA 0.417 4.554 4.120 0.029 0.000 0.298 120 V C -0.780 175.301 176.094 -0.023 0.000 1.031 120 V CA -0.612 61.751 62.300 0.105 0.000 0.871 120 V CB 0.894 32.747 31.823 0.049 0.000 0.988 120 V HN 0.510 nan 8.190 nan 0.000 0.432 121 F N 4.505 124.421 119.950 -0.055 0.000 2.444 121 F HA 0.566 5.108 4.527 0.024 0.000 0.342 121 F C -0.138 175.590 175.800 -0.119 0.000 1.121 121 F CA -0.631 57.315 58.000 -0.089 0.000 0.997 121 F CB 1.835 40.818 39.000 -0.029 0.000 1.130 121 F HN 0.315 nan 8.300 nan 0.000 0.454 122 L N 5.563 126.737 121.223 -0.081 0.000 2.265 122 L HA 0.457 4.815 4.340 0.029 0.000 0.288 122 L C -0.966 175.959 176.870 0.091 0.000 1.058 122 L CA -0.638 54.180 54.840 -0.037 0.000 0.809 122 L CB 0.879 42.855 42.059 -0.138 0.000 1.179 122 L HN 0.524 nan 8.230 nan 0.000 0.429 123 L N 5.034 126.304 121.223 0.078 0.000 2.283 123 L HA 0.309 4.667 4.340 0.029 0.000 0.287 123 L C 1.255 178.224 176.870 0.165 0.000 1.073 123 L CA 0.736 55.628 54.840 0.087 0.000 0.822 123 L CB 0.732 42.753 42.059 -0.064 0.000 1.186 123 L HN 0.910 nan 8.230 nan 0.000 0.436 124 T N 0.942 115.612 114.554 0.193 0.000 3.035 124 T HA 0.165 4.532 4.350 0.029 0.000 0.259 124 T C 0.560 175.366 174.700 0.177 0.000 1.078 124 T CA 0.542 62.760 62.100 0.196 0.000 1.132 124 T CB 0.058 69.035 68.868 0.182 0.000 0.900 124 T HN 0.643 nan 8.240 nan 0.000 0.480 125 E N -0.650 119.649 120.200 0.164 0.000 2.401 125 E HA 0.537 4.904 4.350 0.029 0.000 0.280 125 E C -1.862 174.834 176.600 0.160 0.000 1.039 125 E CA -0.868 55.624 56.400 0.153 0.000 0.814 125 E CB 1.715 31.472 29.700 0.095 0.000 1.275 125 E HN 0.228 nan 8.360 nan 0.000 0.448 126 M N 1.212 120.916 119.600 0.174 0.000 2.662 126 M HA 0.337 4.834 4.480 0.029 0.000 0.310 126 M C 0.175 176.551 176.300 0.127 0.000 1.204 126 M CA -0.677 54.755 55.300 0.220 0.000 0.891 126 M CB 2.184 35.031 32.600 0.412 0.000 1.732 126 M HN 0.605 nan 8.290 nan 0.000 0.467 127 S N -1.862 113.931 115.700 0.154 0.000 2.629 127 S HA 0.148 4.635 4.470 0.029 0.000 0.236 127 S C 0.258 174.882 174.600 0.040 0.000 1.010 127 S CA -0.659 57.574 58.200 0.056 0.000 0.981 127 S CB -0.415 62.820 63.200 0.058 0.000 0.919 127 S HN 0.786 nan 8.310 nan 0.000 0.514 128 H N 0.965 120.058 119.070 0.038 0.000 2.671 128 H HA 0.380 4.948 4.556 0.021 0.000 0.372 128 H C -2.122 173.217 175.328 0.019 0.000 1.227 128 H CA -1.315 54.752 56.048 0.031 0.000 1.426 128 H CB -0.610 29.178 29.762 0.043 0.000 1.480 128 H HN -0.114 nan 8.280 nan 0.000 0.611 129 P HA -0.197 nan 4.420 nan 0.000 0.216 129 P C 1.699 178.894 177.300 -0.176 0.000 1.167 129 P CA 2.687 65.742 63.100 -0.076 0.000 0.933 129 P CB -0.547 31.157 31.700 0.007 0.000 0.793 130 G N -1.007 107.706 108.800 -0.145 0.000 2.586 130 G HA2 -0.149 3.828 3.960 0.029 0.000 0.215 130 G HA3 -0.149 3.828 3.960 0.029 0.000 0.215 130 G C 1.487 176.224 174.900 -0.273 0.000 1.128 130 G CA 0.668 45.681 45.100 -0.145 0.000 0.774 130 G HN 0.399 nan 8.290 nan 0.000 0.543 131 A N 1.466 123.951 122.820 -0.559 0.000 2.070 131 A HA -0.047 4.291 4.320 0.029 0.000 0.220 131 A C 2.238 179.701 177.584 -0.202 0.000 1.159 131 A CA 1.839 53.642 52.037 -0.389 0.000 0.656 131 A CB -0.171 18.567 19.000 -0.436 0.000 0.800 131 A HN 0.491 nan 8.150 nan 0.000 0.453 132 E N 0.188 120.265 120.200 -0.204 0.000 2.347 132 E HA -0.138 4.230 4.350 0.029 0.000 0.196 132 E C 1.717 178.178 176.600 -0.231 0.000 1.008 132 E CA 0.984 57.284 56.400 -0.168 0.000 0.852 132 E CB -0.617 28.998 29.700 -0.141 0.000 0.783 132 E HN 0.680 nan 8.360 nan 0.000 0.505 133 M N -0.655 118.745 119.600 -0.333 0.000 2.086 133 M HA -0.064 4.433 4.480 0.029 0.000 0.261 133 M C 1.118 176.883 176.300 -0.892 0.000 1.067 133 M CA 1.984 56.881 55.300 -0.670 0.000 1.116 133 M CB -0.107 31.998 32.600 -0.826 0.000 1.348 133 M HN 0.099 nan 8.290 nan 0.000 0.407 134 F N -2.391 117.507 119.950 -0.087 0.000 2.671 134 F HA 0.254 4.797 4.527 0.027 0.000 0.303 134 F C 1.713 177.467 175.800 -0.077 0.000 0.935 134 F CA -0.341 57.604 58.000 -0.092 0.000 1.136 134 F CB -0.247 38.667 39.000 -0.143 0.000 0.929 134 F HN -0.120 nan 8.300 nan 0.000 0.659 135 I N 0.610 121.235 120.570 0.092 0.000 2.202 135 I HA -0.286 3.901 4.170 0.029 0.000 0.242 135 I C 2.605 178.756 176.117 0.057 0.000 1.091 135 I CA 1.667 63.013 61.300 0.077 0.000 1.368 135 I CB -0.388 37.667 38.000 0.091 0.000 1.058 135 I HN 0.239 nan 8.210 nan 0.000 0.410 136 Q N 1.105 120.909 119.800 0.007 0.000 2.096 136 Q HA -0.206 4.151 4.340 0.029 0.000 0.204 136 Q C 2.136 178.141 176.000 0.008 0.000 0.982 136 Q CA 2.087 57.888 55.803 -0.004 0.000 0.850 136 Q CB -0.344 28.369 28.738 -0.042 0.000 0.901 136 Q HN 0.552 nan 8.270 nan 0.000 0.422 137 G N -0.617 108.188 108.800 0.008 0.000 2.534 137 G HA2 -0.043 3.934 3.960 0.029 0.000 0.217 137 G HA3 -0.043 3.934 3.960 0.029 0.000 0.217 137 G C 1.129 176.054 174.900 0.042 0.000 1.128 137 G CA 0.590 45.701 45.100 0.018 0.000 0.784 137 G HN 0.461 nan 8.290 nan 0.000 0.542 138 A N 0.080 122.939 122.820 0.064 0.000 2.303 138 A HA 0.704 5.042 4.320 0.029 0.000 0.217 138 A C 2.440 180.076 177.584 0.088 0.000 1.205 138 A CA 1.182 53.268 52.037 0.082 0.000 0.875 138 A CB -0.100 18.965 19.000 0.109 0.000 0.910 138 A HN 0.456 nan 8.150 nan 0.000 0.501 139 A N 1.090 123.957 122.820 0.077 0.000 1.873 139 A HA -0.251 4.086 4.320 0.029 0.000 0.218 139 A C 1.712 179.333 177.584 0.061 0.000 1.193 139 A CA 2.176 54.261 52.037 0.079 0.000 0.629 139 A CB -0.615 18.419 19.000 0.057 0.000 0.826 139 A HN 0.410 nan 8.150 nan 0.000 0.447 140 D N -0.971 119.450 120.400 0.035 0.000 2.117 140 D HA -0.150 4.507 4.640 0.029 0.000 0.197 140 D C 1.918 178.238 176.300 0.033 0.000 0.987 140 D CA 1.558 55.570 54.000 0.019 0.000 0.829 140 D CB -0.386 40.416 40.800 0.004 0.000 0.961 140 D HN 0.758 nan 8.370 nan 0.000 0.460 141 E N 0.106 120.333 120.200 0.046 0.000 2.106 141 E HA -0.112 4.255 4.350 0.029 0.000 0.192 141 E C 2.186 178.830 176.600 0.074 0.000 0.984 141 E CA 0.506 56.937 56.400 0.053 0.000 0.806 141 E CB -0.053 29.680 29.700 0.054 0.000 0.750 141 E HN 0.239 nan 8.360 nan 0.000 0.458 142 I N 0.778 121.405 120.570 0.095 0.000 2.252 142 I HA -0.232 3.956 4.170 0.029 0.000 0.245 142 I C 2.522 178.722 176.117 0.139 0.000 1.102 142 I CA 0.918 62.293 61.300 0.125 0.000 1.385 142 I CB -0.296 37.799 38.000 0.159 0.000 1.064 142 I HN 0.201 nan 8.210 nan 0.000 0.414 143 A N 0.839 123.729 122.820 0.118 0.000 1.902 143 A HA -0.210 4.127 4.320 0.029 0.000 0.217 143 A C 2.343 179.981 177.584 0.091 0.000 1.181 143 A CA 1.522 53.627 52.037 0.113 0.000 0.623 143 A CB -0.518 18.483 19.000 0.001 0.000 0.818 143 A HN 0.274 nan 8.150 nan 0.000 0.443 144 R N -1.172 119.361 120.500 0.055 0.000 2.096 144 R HA -0.056 4.301 4.340 0.029 0.000 0.235 144 R C 2.317 178.660 176.300 0.072 0.000 1.127 144 R CA 1.581 57.709 56.100 0.045 0.000 0.968 144 R CB -0.404 29.914 30.300 0.030 0.000 0.861 144 R HN 0.718 nan 8.270 nan 0.000 0.440 145 M N -0.135 119.516 119.600 0.084 0.000 2.086 145 M HA -0.104 4.393 4.480 0.029 0.000 0.261 145 M C 2.010 178.370 176.300 0.100 0.000 1.067 145 M CA 2.235 57.584 55.300 0.081 0.000 1.116 145 M CB -0.348 32.300 32.600 0.080 0.000 1.348 145 M HN 0.275 nan 8.290 nan 0.000 0.407 146 G N -0.220 108.673 108.800 0.155 0.000 2.440 146 G HA2 -0.180 3.798 3.960 0.029 0.000 0.218 146 G HA3 -0.180 3.798 3.960 0.029 0.000 0.218 146 G C 1.335 176.360 174.900 0.207 0.000 1.154 146 G CA 1.104 46.319 45.100 0.190 0.000 0.767 146 G HN 0.410 nan 8.290 nan 0.000 0.552 147 V N 1.602 121.647 119.914 0.218 0.000 2.287 147 V HA -0.168 3.970 4.120 0.029 0.000 0.248 147 V C 2.503 178.653 176.094 0.093 0.000 1.053 147 V CA 2.197 64.590 62.300 0.156 0.000 1.027 147 V CB -0.467 31.400 31.823 0.073 0.000 0.646 147 V HN 0.293 nan 8.190 nan 0.000 0.447 148 D N -0.034 120.408 120.400 0.071 0.000 2.263 148 D HA -0.097 4.561 4.640 0.029 0.000 0.208 148 D C 1.783 178.109 176.300 0.044 0.000 0.971 148 D CA 1.049 55.078 54.000 0.049 0.000 0.867 148 D CB -0.098 40.727 40.800 0.041 0.000 0.929 148 D HN 0.383 nan 8.370 nan 0.000 0.492 149 L N -0.917 120.336 121.223 0.051 0.000 2.592 149 L HA 0.207 4.564 4.340 0.029 0.000 0.227 149 L C 1.462 178.347 176.870 0.025 0.000 1.127 149 L CA 0.270 55.130 54.840 0.034 0.000 0.884 149 L CB 0.142 42.218 42.059 0.029 0.000 1.065 149 L HN 0.080 nan 8.230 nan 0.000 0.457 150 G N 0.265 109.089 108.800 0.040 0.000 2.143 150 G HA2 -0.252 3.725 3.960 0.029 0.000 0.249 150 G HA3 -0.252 3.725 3.960 0.029 0.000 0.249 150 G C 0.302 175.208 174.900 0.011 0.000 0.981 150 G CA 0.050 45.168 45.100 0.029 0.000 0.665 150 G HN 0.092 nan 8.290 nan 0.000 0.528 151 V N 0.301 120.216 119.914 0.002 0.000 2.599 151 V HA 0.200 4.337 4.120 0.029 0.000 0.300 151 V C 1.456 177.499 176.094 -0.085 0.000 1.034 151 V CA 1.450 63.674 62.300 -0.127 0.000 1.115 151 V CB 1.341 32.996 31.823 -0.279 0.000 0.934 151 V HN 0.449 nan 8.190 nan 0.000 0.485 152 K N 2.531 122.833 120.400 -0.163 0.000 2.373 152 K HA 0.260 4.597 4.320 0.029 0.000 0.200 152 K C 0.018 176.568 176.600 -0.084 0.000 1.054 152 K CA -0.026 56.240 56.287 -0.034 0.000 1.065 152 K CB 0.421 32.891 32.500 -0.051 0.000 0.886 152 K HN 0.601 nan 8.250 nan 0.000 0.546 153 N N 0.561 118.994 118.700 -0.445 0.000 2.296 153 N HA 0.293 5.050 4.740 0.029 0.000 0.294 153 N C -1.378 173.748 175.510 -0.639 0.000 1.033 153 N CA -0.362 52.336 53.050 -0.586 0.000 0.839 153 N CB 1.515 39.120 38.487 -1.469 0.000 1.395 153 N HN -0.075 nan 8.380 nan 0.000 0.479 154 Y N -0.422 119.868 120.300 -0.017 0.000 2.545 154 Y HA 0.477 5.040 4.550 0.021 0.000 0.348 154 Y C -0.153 175.888 175.900 0.234 0.000 1.002 154 Y CA -1.015 57.155 58.100 0.116 0.000 1.039 154 Y CB 1.964 40.454 38.460 0.049 0.000 1.271 154 Y HN 0.083 nan 8.280 nan 0.000 0.467 155 V N 2.247 122.365 119.914 0.339 0.000 2.409 155 V HA 0.717 4.854 4.120 0.029 0.000 0.291 155 V C 0.249 176.440 176.094 0.163 0.000 1.020 155 V CA -0.601 61.828 62.300 0.215 0.000 0.848 155 V CB 1.215 33.118 31.823 0.133 0.000 0.990 155 V HN 0.950 nan 8.190 nan 0.000 0.430 156 G N 5.281 114.149 108.800 0.113 0.000 2.521 156 G HA2 0.725 4.702 3.960 0.029 0.000 0.323 156 G HA3 0.725 4.702 3.960 0.029 0.000 0.323 156 G C -2.542 172.396 174.900 0.064 0.000 1.211 156 G CA -1.337 43.811 45.100 0.080 0.000 0.979 156 G HN 0.552 nan 8.290 nan 0.000 0.490 161 P HA -0.285 nan 4.420 nan 0.000 0.216 161 P C 1.293 178.537 177.300 -0.094 0.000 1.157 161 P CA 1.332 64.447 63.100 0.025 0.000 0.880 161 P CB 0.313 32.064 31.700 0.084 0.000 0.791 162 E N -0.278 119.870 120.200 -0.087 0.000 2.204 162 E HA -0.200 4.167 4.350 0.029 0.000 0.195 162 E C 1.731 178.221 176.600 -0.184 0.000 0.990 162 E CA 1.165 57.479 56.400 -0.143 0.000 0.821 162 E CB -0.644 29.010 29.700 -0.077 0.000 0.750 162 E HN 0.187 nan 8.360 nan 0.000 0.477 163 R N 0.265 120.683 120.500 -0.136 0.000 2.093 163 R HA 0.055 4.412 4.340 0.029 0.000 0.224 163 R C 2.416 178.615 176.300 -0.168 0.000 1.101 163 R CA 0.506 56.534 56.100 -0.120 0.000 0.979 163 R CB -0.954 29.308 30.300 -0.065 0.000 0.877 163 R HN 0.233 nan 8.270 nan 0.000 0.441 164 L N 0.899 122.001 121.223 -0.201 0.000 2.141 164 L HA -0.054 4.304 4.340 0.029 0.000 0.209 164 L C 2.335 178.919 176.870 -0.477 0.000 1.094 164 L CA 1.607 56.312 54.840 -0.225 0.000 0.763 164 L CB -0.713 41.284 42.059 -0.103 0.000 0.908 164 L HN 0.079 nan 8.230 nan 0.000 0.437 165 S N -1.024 114.177 115.700 -0.830 0.000 2.383 165 S HA -0.210 4.277 4.470 0.029 0.000 0.227 165 S C 2.248 176.590 174.600 -0.430 0.000 1.026 165 S CA 1.176 58.745 58.200 -1.050 0.000 0.981 165 S CB -0.242 62.350 63.200 -1.014 0.000 0.818 165 S HN 0.451 nan 8.310 nan 0.000 0.472 166 R N 0.925 121.249 120.500 -0.293 0.000 2.075 166 R HA 0.064 4.422 4.340 0.029 0.000 0.232 166 R C 2.121 178.332 176.300 -0.147 0.000 1.126 166 R CA 1.496 57.493 56.100 -0.171 0.000 0.963 166 R CB -1.190 29.035 30.300 -0.125 0.000 0.858 166 R HN 0.462 nan 8.270 nan 0.000 0.435 167 L N 0.640 121.769 121.223 -0.156 0.000 2.017 167 L HA -0.054 4.303 4.340 0.029 0.000 0.208 167 L C 2.264 179.037 176.870 -0.162 0.000 1.073 167 L CA 2.032 56.787 54.840 -0.141 0.000 0.745 167 L CB -0.787 41.206 42.059 -0.110 0.000 0.894 167 L HN 0.160 nan 8.230 nan 0.000 0.432 168 R N 0.059 120.474 120.500 -0.141 0.000 2.127 168 R HA -0.151 4.207 4.340 0.029 0.000 0.238 168 R C 2.047 178.300 176.300 -0.078 0.000 1.134 168 R CA 1.536 57.585 56.100 -0.084 0.000 0.975 168 R CB -0.559 29.753 30.300 0.020 0.000 0.865 168 R HN 0.474 nan 8.270 nan 0.000 0.447 169 E N 0.257 120.405 120.200 -0.086 0.000 2.051 169 E HA -0.152 4.215 4.350 0.029 0.000 0.192 169 E C 2.127 178.684 176.600 -0.071 0.000 0.991 169 E CA 1.572 57.934 56.400 -0.062 0.000 0.799 169 E CB -0.246 29.416 29.700 -0.064 0.000 0.748 169 E HN 0.443 nan 8.360 nan 0.000 0.449 170 I N 1.417 121.928 120.570 -0.098 0.000 2.252 170 I HA -0.221 3.966 4.170 0.029 0.000 0.245 170 I C 2.545 178.583 176.117 -0.133 0.000 1.102 170 I CA 0.997 62.237 61.300 -0.100 0.000 1.385 170 I CB -0.327 37.611 38.000 -0.103 0.000 1.064 170 I HN 0.100 nan 8.210 nan 0.000 0.414 171 I N -1.231 119.206 120.570 -0.222 0.000 3.251 171 I HA 0.352 4.540 4.170 0.029 0.000 0.277 171 I C 1.005 177.043 176.117 -0.132 0.000 1.268 171 I CA 0.332 61.458 61.300 -0.289 0.000 1.449 171 I CB -0.678 36.911 38.000 -0.686 0.000 1.083 171 I HN 0.234 nan 8.210 nan 0.000 0.464 172 G N 1.632 110.383 108.800 -0.083 0.000 2.746 172 G HA2 -0.193 3.784 3.960 0.029 0.000 0.685 172 G HA3 -0.193 3.784 3.960 0.029 0.000 0.685 172 G C -0.001 174.894 174.900 -0.008 0.000 1.350 172 G CA -0.068 45.014 45.100 -0.029 0.000 0.837 172 G HN 0.253 nan 8.290 nan 0.000 0.564 173 Q N -0.309 119.499 119.800 0.014 0.000 2.311 173 Q HA 0.001 4.359 4.340 0.029 0.000 0.203 173 Q C 1.852 177.879 176.000 0.045 0.000 0.954 173 Q CA 1.651 57.472 55.803 0.030 0.000 0.885 173 Q CB 0.046 28.801 28.738 0.030 0.000 0.963 173 Q HN 0.701 nan 8.270 nan 0.000 0.471 174 D N 0.715 121.143 120.400 0.046 0.000 2.162 174 D HA -0.004 4.653 4.640 0.029 0.000 0.203 174 D C 0.377 176.737 176.300 0.100 0.000 0.967 174 D CA 0.284 54.323 54.000 0.064 0.000 0.840 174 D CB 0.150 40.980 40.800 0.050 0.000 0.972 174 D HN -0.001 nan 8.370 nan 0.000 0.482 175 S N 0.626 116.388 115.700 0.103 0.000 2.559 175 S HA -0.047 4.440 4.470 0.029 0.000 0.282 175 S C -0.020 174.714 174.600 0.224 0.000 1.336 175 S CA -0.260 58.046 58.200 0.176 0.000 1.037 175 S CB 0.341 63.640 63.200 0.165 0.000 0.853 175 S HN 0.089 nan 8.310 nan 0.000 0.523 176 F N 2.855 122.860 119.950 0.093 0.000 2.411 176 F HA 0.585 5.144 4.527 0.053 0.000 0.350 176 F C -0.514 175.382 175.800 0.160 0.000 1.114 176 F CA -1.075 56.972 58.000 0.079 0.000 1.135 176 F CB 0.644 39.641 39.000 -0.004 0.000 1.120 176 F HN 0.349 nan 8.300 nan 0.000 0.495 177 L N 8.717 129.721 121.223 -0.364 0.000 2.381 177 L HA 0.640 4.997 4.340 0.029 0.000 0.274 177 L C -1.189 175.491 176.870 -0.315 0.000 0.988 177 L CA -0.704 54.033 54.840 -0.172 0.000 0.824 177 L CB 1.514 43.544 42.059 -0.048 0.000 1.263 177 L HN 0.567 nan 8.230 nan 0.000 0.410 178 I N 0.958 121.468 120.570 -0.100 0.000 2.646 178 I HA 0.903 5.091 4.170 0.029 0.000 0.299 178 I C -0.706 175.411 176.117 0.001 0.000 1.036 178 I CA -0.348 60.903 61.300 -0.081 0.000 1.074 178 I CB 2.283 40.274 38.000 -0.015 0.000 1.258 178 I HN 0.559 nan 8.210 nan 0.000 0.430 179 S N 4.449 120.147 115.700 -0.004 0.000 2.556 179 S HA 0.620 5.107 4.470 0.029 0.000 0.271 179 S C -2.744 171.864 174.600 0.015 0.000 1.135 179 S CA -0.892 57.319 58.200 0.018 0.000 0.858 179 S CB 2.359 65.578 63.200 0.031 0.000 1.114 179 S HN 0.635 nan 8.310 nan 0.000 0.468 191 E N 1.168 121.349 120.200 -0.032 0.000 2.038 191 E HA -0.114 4.254 4.350 0.029 0.000 0.195 191 E C 2.623 179.212 176.600 -0.018 0.000 1.000 191 E CA 1.942 58.326 56.400 -0.025 0.000 0.803 191 E CB -0.707 29.016 29.700 0.038 0.000 0.750 191 E HN 0.401 nan 8.360 nan 0.000 0.448 192 T N 2.163 116.737 114.554 0.032 0.000 2.665 192 T HA -0.142 4.226 4.350 0.029 0.000 0.268 192 T C 1.971 176.683 174.700 0.019 0.000 1.035 192 T CA 0.983 63.126 62.100 0.072 0.000 1.151 192 T CB -0.288 68.608 68.868 0.047 0.000 0.862 192 T HN 0.122 nan 8.240 nan 0.000 0.438 193 L N 0.601 121.801 121.223 -0.038 0.000 2.633 193 L HA 0.034 4.391 4.340 0.029 0.000 0.235 193 L C 2.581 179.368 176.870 -0.139 0.000 1.163 193 L CA 0.528 55.331 54.840 -0.061 0.000 0.859 193 L CB -0.377 41.654 42.059 -0.045 0.000 0.973 193 L HN 0.168 nan 8.230 nan 0.000 0.451 194 R N -0.859 119.469 120.500 -0.287 0.000 2.161 194 R HA -0.005 4.353 4.340 0.029 0.000 0.213 194 R C 1.466 177.392 176.300 -0.623 0.000 1.055 194 R CA 1.094 56.875 56.100 -0.533 0.000 0.996 194 R CB 0.091 29.882 30.300 -0.848 0.000 0.901 194 R HN 0.317 nan 8.270 nan 0.000 0.456 195 F N -0.349 119.587 119.950 -0.024 0.000 2.577 195 F HA 0.346 4.873 4.527 -0.000 0.000 0.276 195 F C 1.086 176.857 175.800 -0.047 0.000 1.032 195 F CA -0.522 57.459 58.000 -0.032 0.000 1.297 195 F CB -0.380 38.601 39.000 -0.031 0.000 1.061 195 F HN -0.201 nan 8.300 nan 0.000 0.680 196 A N 0.538 123.427 122.820 0.116 0.000 2.302 196 A HA 0.296 4.633 4.320 0.029 0.000 0.285 196 A C 0.726 178.276 177.584 -0.056 0.000 1.105 196 A CA -0.304 51.737 52.037 0.005 0.000 0.816 196 A CB 0.171 19.173 19.000 0.003 0.000 1.067 196 A HN 0.249 nan 8.150 nan 0.000 0.489 197 D N 0.234 120.537 120.400 -0.160 0.000 2.289 197 D HA 0.271 4.928 4.640 0.029 0.000 0.207 197 D C 0.546 176.805 176.300 -0.069 0.000 0.966 197 D CA 1.638 55.562 54.000 -0.127 0.000 0.868 197 D CB 0.347 41.004 40.800 -0.239 0.000 0.943 197 D HN 0.679 nan 8.370 nan 0.000 0.514 198 A N 0.654 123.402 122.820 -0.120 0.000 2.574 198 A HA 0.572 4.910 4.320 0.029 0.000 0.297 198 A C -0.835 176.736 177.584 -0.022 0.000 1.062 198 A CA -0.827 51.200 52.037 -0.017 0.000 0.686 198 A CB 1.162 20.205 19.000 0.071 0.000 1.285 198 A HN 0.099 nan 8.150 nan 0.000 0.403 199 I N -0.647 119.926 120.570 0.005 0.000 2.498 199 I HA 0.745 4.933 4.170 0.029 0.000 0.301 199 I C -0.811 175.312 176.117 0.010 0.000 0.984 199 I CA -0.834 60.468 61.300 0.004 0.000 1.204 199 I CB 1.482 39.485 38.000 0.004 0.000 1.362 199 I HN 0.464 nan 8.210 nan 0.000 0.471 200 I N 5.627 126.200 120.570 0.006 0.000 2.339 200 I HA 0.443 4.631 4.170 0.029 0.000 0.290 200 I C -0.587 175.535 176.117 0.008 0.000 0.994 200 I CA -0.824 60.480 61.300 0.007 0.000 1.191 200 I CB 1.756 39.755 38.000 -0.002 0.000 1.343 200 I HN 0.348 nan 8.210 nan 0.000 0.458 201 V N 5.473 125.393 119.914 0.011 0.000 2.540 201 V HA 0.631 4.769 4.120 0.029 0.000 0.302 201 V C 0.530 176.629 176.094 0.008 0.000 1.035 201 V CA -0.248 62.048 62.300 -0.006 0.000 0.873 201 V CB 1.477 33.285 31.823 -0.024 0.000 0.992 201 V HN 0.968 nan 8.190 nan 0.000 0.428 202 G N 2.908 111.690 108.800 -0.029 0.000 2.560 202 G HA2 0.139 4.117 3.960 0.029 0.000 0.212 202 G HA3 0.139 4.117 3.960 0.029 0.000 0.212 202 G C 1.062 175.581 174.900 -0.635 0.000 2.038 202 G CA -0.193 44.895 45.100 -0.021 0.000 0.728 202 G HN 0.535 nan 8.290 nan 0.000 0.784 203 R N 0.672 120.684 120.500 -0.814 0.000 2.119 203 R HA -0.108 4.250 4.340 0.029 0.000 0.246 203 R C 2.675 178.642 176.300 -0.554 0.000 1.146 203 R CA 1.700 57.220 56.100 -0.967 0.000 0.962 203 R CB -0.518 29.552 30.300 -0.384 0.000 0.863 203 R HN 0.291 nan 8.270 nan 0.000 0.442 204 S N 0.113 115.622 115.700 -0.318 0.000 2.528 204 S HA -0.069 4.419 4.470 0.029 0.000 0.244 204 S C 1.630 176.121 174.600 -0.181 0.000 0.982 204 S CA 0.886 58.970 58.200 -0.194 0.000 0.953 204 S CB -0.082 63.042 63.200 -0.127 0.000 0.754 204 S HN 0.279 nan 8.310 nan 0.000 0.529 205 I N -0.812 119.614 120.570 -0.240 0.000 3.534 205 I HA 0.049 4.236 4.170 0.029 0.000 0.251 205 I C 1.773 177.846 176.117 -0.073 0.000 1.136 205 I CA 0.125 61.350 61.300 -0.126 0.000 1.475 205 I CB -0.316 37.654 38.000 -0.051 0.000 1.526 205 I HN 0.306 nan 8.210 nan 0.000 0.454 206 Y N 0.659 120.960 120.300 0.003 0.000 2.616 206 Y HA 0.273 4.839 4.550 0.027 0.000 0.296 206 Y C 0.721 176.627 175.900 0.010 0.000 1.154 206 Y CA 0.137 58.243 58.100 0.010 0.000 1.325 206 Y CB -0.415 38.059 38.460 0.022 0.000 1.007 206 Y HN -0.023 nan 8.280 nan 0.000 0.542 212 A N 0.535 123.370 122.820 0.026 0.000 1.933 212 A HA 0.160 4.498 4.320 0.029 0.000 0.218 212 A C 2.174 179.700 177.584 -0.096 0.000 1.175 212 A CA 2.495 54.575 52.037 0.072 0.000 0.628 212 A CB -1.112 17.997 19.000 0.181 0.000 0.814 212 A HN 0.306 nan 8.150 nan 0.000 0.444 213 A N -0.229 122.552 122.820 -0.066 0.000 1.898 213 A HA 0.233 4.571 4.320 0.029 0.000 0.216 213 A C 2.497 179.992 177.584 -0.148 0.000 1.181 213 A CA 1.867 53.844 52.037 -0.101 0.000 0.620 213 A CB -0.966 18.005 19.000 -0.047 0.000 0.819 213 A HN 0.998 nan 8.150 nan 0.000 0.442 214 A N 0.017 122.765 122.820 -0.119 0.000 1.877 214 A HA 0.146 4.484 4.320 0.029 0.000 0.216 214 A C 2.515 180.001 177.584 -0.164 0.000 1.186 214 A CA 2.160 54.127 52.037 -0.117 0.000 0.620 214 A CB -1.055 17.892 19.000 -0.089 0.000 0.822 214 A HN 1.029 nan 8.150 nan 0.000 0.443 215 A N -0.132 122.562 122.820 -0.210 0.000 1.877 215 A HA 0.151 4.488 4.320 0.029 0.000 0.216 215 A C 2.524 179.852 177.584 -0.428 0.000 1.186 215 A CA 2.177 54.057 52.037 -0.262 0.000 0.620 215 A CB -1.095 17.772 19.000 -0.222 0.000 0.822 215 A HN 1.112 nan 8.150 nan 0.000 0.443 216 A N -0.510 121.889 122.820 -0.702 0.000 1.940 216 A HA 0.088 4.425 4.320 0.029 0.000 0.219 216 A C 2.388 179.807 177.584 -0.275 0.000 1.176 216 A CA 2.019 53.660 52.037 -0.661 0.000 0.631 216 A CB -1.352 17.290 19.000 -0.597 0.000 0.814 216 A HN 0.729 nan 8.150 nan 0.000 0.446 217 G N 0.019 108.696 108.800 -0.206 0.000 2.404 217 G HA2 -0.170 3.808 3.960 0.029 0.000 0.215 217 G HA3 -0.170 3.808 3.960 0.029 0.000 0.215 217 G C 1.526 176.368 174.900 -0.097 0.000 1.174 217 G CA 1.069 46.097 45.100 -0.120 0.000 0.780 217 G HN 0.479 nan 8.290 nan 0.000 0.537 218 I N 0.629 121.136 120.570 -0.105 0.000 2.208 218 I HA -0.162 4.026 4.170 0.029 0.000 0.245 218 I C 2.667 178.750 176.117 -0.057 0.000 1.097 218 I CA 0.892 62.148 61.300 -0.073 0.000 1.363 218 I CB -0.229 37.729 38.000 -0.069 0.000 1.051 218 I HN 0.161 nan 8.210 nan 0.000 0.413 219 I N 0.377 120.905 120.570 -0.070 0.000 2.226 219 I HA -0.267 3.921 4.170 0.029 0.000 0.245 219 I C 2.701 178.805 176.117 -0.022 0.000 1.100 219 I CA 1.282 62.563 61.300 -0.031 0.000 1.374 219 I CB -0.502 37.489 38.000 -0.015 0.000 1.057 219 I HN 0.317 nan 8.210 nan 0.000 0.413 220 E N 0.730 120.907 120.200 -0.038 0.000 2.204 220 E HA -0.231 4.137 4.350 0.029 0.000 0.194 220 E C 2.153 178.739 176.600 -0.023 0.000 0.989 220 E CA 1.309 57.694 56.400 -0.024 0.000 0.824 220 E CB 0.028 29.709 29.700 -0.032 0.000 0.756 220 E HN 0.308 nan 8.360 nan 0.000 0.477 221 S N 0.043 115.725 115.700 -0.031 0.000 2.447 221 S HA -0.021 4.467 4.470 0.029 0.000 0.233 221 S C 1.396 175.983 174.600 -0.021 0.000 1.006 221 S CA 0.509 58.693 58.200 -0.027 0.000 0.957 221 S CB -0.267 62.914 63.200 -0.032 0.000 0.773 221 S HN 0.376 nan 8.310 nan 0.000 0.507 222 I N 0.000 120.560 120.570 -0.017 0.000 2.984 222 I HA 0.000 4.187 4.170 0.029 0.000 0.288 222 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 222 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494