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 2h3g_1_X DATA FIRST_RESID 1 DATA SEQUENCE MIFVLDVGNT NAVLGVFEEG ELRQHWRMET DRHKTEDEYG MLVKQLLEHE DATA SEQUENCE GLSFEDVKGI IVSSVVPPIM FALERMCEKY FKIKPLVVGP GIKTGLNIKY DATA SEQUENCE ENPREVGADR IVNAVAGIHL YGSPLIIVDF GTATTYCYIN EEKHYMGGVI DATA SEQUENCE TPGIMISAEA LYSXXXXXXX IEITKPSSVV GKNTVSAMQS GILYGYVGQV DATA SEQUENCE EGIVKRMKEE AKQEPKVIAT GGLAKLISEE SNVIDVVDPF LTLKGLYMLY DATA SEQUENCE ERNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.084 0.000 1.140 1 M CA 0.000 55.365 55.300 0.108 0.000 0.988 1 M CB 0.000 32.669 32.600 0.116 0.000 1.302 2 I N 1.728 122.370 120.570 0.121 0.000 2.433 2 I HA 0.483 4.653 4.170 -0.001 0.000 0.292 2 I C -1.081 175.148 176.117 0.187 0.000 1.001 2 I CA -0.382 60.910 61.300 -0.013 0.000 1.119 2 I CB 1.377 39.301 38.000 -0.127 0.000 1.289 2 I HN 0.515 nan 8.210 nan 0.000 0.438 3 F N 6.869 126.752 119.950 -0.111 0.000 2.420 3 F HA 0.629 5.155 4.527 -0.001 0.000 0.342 3 F C -0.430 175.363 175.800 -0.012 0.000 1.113 3 F CA -0.824 57.158 58.000 -0.031 0.000 1.059 3 F CB 1.412 40.270 39.000 -0.236 0.000 1.128 3 F HN 0.099 nan 8.300 nan 0.000 0.475 4 V N 6.783 126.564 119.914 -0.222 0.000 2.604 4 V HA 0.546 4.666 4.120 -0.001 0.000 0.305 4 V C -1.025 174.853 176.094 -0.361 0.000 1.043 4 V CA -0.762 61.431 62.300 -0.178 0.000 0.888 4 V CB 1.900 33.791 31.823 0.114 0.000 0.995 4 V HN 0.545 nan 8.190 nan 0.000 0.429 5 L N 3.767 124.823 121.223 -0.278 0.000 2.409 5 L HA 0.621 4.961 4.340 -0.001 0.000 0.272 5 L C -0.848 175.964 176.870 -0.096 0.000 0.980 5 L CA -0.233 54.465 54.840 -0.236 0.000 0.826 5 L CB 1.880 43.759 42.059 -0.301 0.000 1.268 5 L HN 0.547 nan 8.230 nan 0.000 0.407 6 D N 2.278 122.655 120.400 -0.038 0.000 2.461 6 D HA 0.475 5.114 4.640 -0.001 0.000 0.240 6 D C -1.229 175.071 176.300 0.000 0.000 1.094 6 D CA -0.206 53.792 54.000 -0.004 0.000 0.868 6 D CB 1.554 42.375 40.800 0.035 0.000 1.062 6 D HN 0.177 nan 8.370 nan 0.000 0.530 7 V N 3.587 123.494 119.914 -0.012 0.000 2.370 7 V HA 0.762 4.881 4.120 -0.001 0.000 0.279 7 V C 1.148 177.249 176.094 0.011 0.000 1.029 7 V CA -0.556 61.741 62.300 -0.004 0.000 0.870 7 V CB 1.294 33.101 31.823 -0.027 0.000 0.984 7 V HN 0.578 nan 8.190 nan 0.000 0.451 8 G N 2.899 111.713 108.800 0.024 0.000 2.521 8 G HA2 0.302 4.261 3.960 -0.001 0.000 0.323 8 G HA3 0.302 4.261 3.960 -0.001 0.000 0.323 8 G C 0.479 175.396 174.900 0.028 0.000 1.211 8 G CA -0.595 44.521 45.100 0.026 0.000 0.979 8 G HN 0.672 nan 8.290 nan 0.000 0.490 9 N N -1.094 117.623 118.700 0.027 0.000 2.094 9 N HA -0.132 4.607 4.740 -0.001 0.000 0.191 9 N C 1.979 177.507 175.510 0.030 0.000 1.023 9 N CA 2.055 55.121 53.050 0.027 0.000 0.857 9 N CB 0.105 38.608 38.487 0.027 0.000 1.013 9 N HN 0.437 nan 8.380 nan 0.000 0.426 10 T N -0.396 114.178 114.554 0.033 0.000 3.071 10 T HA 0.164 4.514 4.350 -0.001 0.000 0.239 10 T C 0.258 174.984 174.700 0.044 0.000 0.997 10 T CA 0.164 62.286 62.100 0.036 0.000 1.134 10 T CB 0.237 69.124 68.868 0.033 0.000 0.928 10 T HN 0.145 nan 8.240 nan 0.000 0.453 11 N N 0.957 119.685 118.700 0.046 0.000 2.292 11 N HA 0.665 5.404 4.740 -0.001 0.000 0.303 11 N C -1.211 174.334 175.510 0.059 0.000 1.140 11 N CA -0.409 52.675 53.050 0.057 0.000 0.788 11 N CB 2.289 40.810 38.487 0.056 0.000 1.361 11 N HN 0.261 nan 8.380 nan 0.000 0.489 12 A N 0.862 123.726 122.820 0.074 0.000 2.350 12 A HA 0.695 5.015 4.320 -0.001 0.000 0.324 12 A C -0.647 177.000 177.584 0.106 0.000 1.118 12 A CA -0.570 51.509 52.037 0.071 0.000 0.783 12 A CB 1.045 20.080 19.000 0.059 0.000 1.236 12 A HN 0.368 nan 8.150 nan 0.000 0.457 13 V N 3.134 123.111 119.914 0.104 0.000 2.540 13 V HA 0.472 4.592 4.120 -0.001 0.000 0.302 13 V C -0.389 175.795 176.094 0.151 0.000 1.035 13 V CA -0.362 62.036 62.300 0.164 0.000 0.873 13 V CB 1.358 33.281 31.823 0.167 0.000 0.992 13 V HN 0.780 nan 8.190 nan 0.000 0.428 14 L N 3.583 124.959 121.223 0.254 0.000 2.330 14 L HA 1.000 5.339 4.340 -0.001 0.000 0.271 14 L C 0.424 177.517 176.870 0.372 0.000 1.013 14 L CA -0.471 54.498 54.840 0.215 0.000 0.816 14 L CB 2.094 44.356 42.059 0.339 0.000 1.287 14 L HN 0.784 nan 8.230 nan 0.000 0.435 15 G N 0.309 109.262 108.800 0.255 0.000 2.704 15 G HA2 0.530 4.490 3.960 -0.001 0.000 0.293 15 G HA3 0.530 4.490 3.960 -0.001 0.000 0.293 15 G C -2.071 173.054 174.900 0.376 0.000 1.421 15 G CA -0.460 44.790 45.100 0.250 0.000 0.870 15 G HN 0.375 nan 8.290 nan 0.000 0.492 16 V N 0.838 120.892 119.914 0.233 0.000 2.540 16 V HA 0.826 4.946 4.120 -0.001 0.000 0.302 16 V C -1.450 174.620 176.094 -0.039 0.000 1.035 16 V CA -1.010 61.476 62.300 0.310 0.000 0.873 16 V CB 1.088 33.147 31.823 0.392 0.000 0.992 16 V HN 0.504 nan 8.190 nan 0.000 0.428 17 F N 4.715 124.676 119.950 0.018 0.000 2.436 17 F HA 0.605 5.131 4.527 -0.001 0.000 0.340 17 F C 0.329 176.085 175.800 -0.074 0.000 1.113 17 F CA -0.323 57.601 58.000 -0.128 0.000 1.022 17 F CB 1.710 40.511 39.000 -0.330 0.000 1.128 17 F HN 0.583 nan 8.300 nan 0.000 0.466 18 E N 2.645 122.860 120.200 0.025 0.000 2.191 18 E HA 0.267 4.617 4.350 -0.001 0.000 0.263 18 E C -0.764 175.843 176.600 0.013 0.000 0.881 18 E CA -0.474 55.944 56.400 0.031 0.000 0.757 18 E CB 0.858 30.556 29.700 -0.002 0.000 1.147 18 E HN 0.727 nan 8.360 nan 0.000 0.414 19 E N 2.714 122.943 120.200 0.048 0.000 2.269 19 E HA -0.288 4.062 4.350 -0.001 0.000 0.223 19 E C 0.604 177.216 176.600 0.021 0.000 1.244 19 E CA 0.670 57.099 56.400 0.048 0.000 0.713 19 E CB -1.439 28.278 29.700 0.028 0.000 1.178 19 E HN 1.057 nan 8.360 nan 0.000 0.370 20 G N -0.537 108.250 108.800 -0.021 0.000 2.196 20 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.268 20 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.268 20 G C 0.034 174.825 174.900 -0.182 0.000 0.975 20 G CA 0.890 45.852 45.100 -0.230 0.000 0.648 20 G HN 0.320 nan 8.290 nan 0.000 0.538 21 E N -0.679 119.474 120.200 -0.078 0.000 2.207 21 E HA 0.532 4.881 4.350 -0.001 0.000 0.270 21 E C -0.081 176.352 176.600 -0.279 0.000 0.927 21 E CA -1.227 55.119 56.400 -0.090 0.000 0.799 21 E CB 1.901 31.543 29.700 -0.098 0.000 1.172 21 E HN 0.215 nan 8.360 nan 0.000 0.404 22 L N 3.187 124.075 121.223 -0.558 0.000 2.433 22 L HA 0.100 4.440 4.340 -0.001 0.000 0.275 22 L C 1.432 177.936 176.870 -0.611 0.000 1.128 22 L CA 0.651 54.841 54.840 -1.083 0.000 0.875 22 L CB 0.217 41.655 42.059 -1.035 0.000 1.171 22 L HN 0.518 nan 8.230 nan 0.000 0.463 23 R N 2.710 122.898 120.500 -0.519 0.000 2.090 23 R HA 0.097 4.436 4.340 -0.001 0.000 0.219 23 R C -0.048 176.022 176.300 -0.383 0.000 1.100 23 R CA 0.478 56.380 56.100 -0.332 0.000 0.991 23 R CB 0.383 30.567 30.300 -0.194 0.000 0.893 23 R HN 0.737 nan 8.270 nan 0.000 0.443 24 Q N -0.144 119.348 119.800 -0.513 0.000 2.472 24 Q HA 0.205 4.544 4.340 -0.001 0.000 0.281 24 Q C -1.854 173.585 176.000 -0.934 0.000 0.997 24 Q CA -0.854 54.505 55.803 -0.740 0.000 0.828 24 Q CB 1.510 29.768 28.738 -0.800 0.000 1.443 24 Q HN 0.444 nan 8.270 nan 0.000 0.390 25 H N -0.077 118.341 119.070 -1.087 0.000 2.928 25 H HA 0.693 5.249 4.556 -0.001 0.000 0.371 25 H C -1.274 173.623 175.328 -0.719 0.000 1.186 25 H CA -0.603 55.022 56.048 -0.705 0.000 1.134 25 H CB 1.427 30.968 29.762 -0.368 0.000 1.824 25 H HN 0.619 nan 8.280 nan 0.000 0.554 26 W N 1.359 122.691 121.300 0.053 0.000 3.138 26 W HA 0.455 5.114 4.660 -0.002 0.000 0.331 26 W C -0.377 176.217 176.519 0.126 0.000 1.166 26 W CA -0.636 56.724 57.345 0.024 0.000 1.212 26 W CB 3.200 32.690 29.460 0.049 0.000 1.399 26 W HN 0.563 nan 8.180 nan 0.000 0.514 27 R N 3.320 124.017 120.500 0.327 0.000 2.803 27 R HA 0.816 5.155 4.340 -0.001 0.000 0.276 27 R C -0.435 175.977 176.300 0.187 0.000 0.978 27 R CA -0.390 55.855 56.100 0.242 0.000 0.939 27 R CB 2.395 32.817 30.300 0.204 0.000 1.179 27 R HN 0.639 nan 8.270 nan 0.000 0.472 28 M N 0.214 119.903 119.600 0.148 0.000 2.732 28 M HA 0.386 4.866 4.480 -0.001 0.000 0.272 28 M C -1.516 174.845 176.300 0.102 0.000 1.203 28 M CA -1.054 54.319 55.300 0.121 0.000 0.841 28 M CB 1.949 34.628 32.600 0.132 0.000 1.685 28 M HN 0.377 nan 8.290 nan 0.000 0.492 29 E N 1.971 122.225 120.200 0.089 0.000 2.360 29 E HA 0.250 4.599 4.350 -0.001 0.000 0.269 29 E C -0.427 176.231 176.600 0.097 0.000 1.022 29 E CA -0.026 56.422 56.400 0.079 0.000 0.887 29 E CB 1.193 30.933 29.700 0.067 0.000 0.990 29 E HN 0.583 nan 8.360 nan 0.000 0.426 30 T N 2.440 117.045 114.554 0.084 0.000 2.888 30 T HA 0.024 4.373 4.350 -0.001 0.000 0.301 30 T C -0.014 174.744 174.700 0.096 0.000 1.001 30 T CA 0.091 62.249 62.100 0.097 0.000 1.147 30 T CB 0.309 69.216 68.868 0.064 0.000 0.931 30 T HN 0.258 nan 8.240 nan 0.000 0.541 31 D N 1.855 122.342 120.400 0.146 0.000 2.454 31 D HA 0.244 4.884 4.640 -0.001 0.000 0.247 31 D C 0.866 177.196 176.300 0.051 0.000 1.129 31 D CA -0.720 53.333 54.000 0.087 0.000 0.877 31 D CB 0.723 41.580 40.800 0.095 0.000 1.082 31 D HN 0.328 nan 8.370 nan 0.000 0.537 32 R N 1.263 121.700 120.500 -0.105 0.000 2.328 32 R HA -0.035 4.304 4.340 -0.001 0.000 0.207 32 R C 1.035 177.220 176.300 -0.192 0.000 1.056 32 R CA 0.770 56.782 56.100 -0.147 0.000 1.016 32 R CB 0.185 30.355 30.300 -0.216 0.000 0.872 32 R HN 0.502 nan 8.270 nan 0.000 0.471 33 H N -0.017 119.066 119.070 0.023 0.000 2.562 33 H HA 0.162 4.717 4.556 -0.001 0.000 0.267 33 H C 0.245 175.538 175.328 -0.058 0.000 0.959 33 H CA 0.291 56.332 56.048 -0.010 0.000 1.204 33 H CB 0.340 30.093 29.762 -0.016 0.000 1.430 33 H HN 0.012 nan 8.280 nan 0.000 0.545 34 K N 1.992 122.365 120.400 -0.046 0.000 2.218 34 K HA 0.113 4.432 4.320 -0.001 0.000 0.276 34 K C 0.532 176.974 176.600 -0.263 0.000 1.022 34 K CA -0.144 55.967 56.287 -0.293 0.000 0.946 34 K CB 1.069 33.096 32.500 -0.788 0.000 1.000 34 K HN 0.153 nan 8.250 nan 0.000 0.468 35 T N -1.429 113.003 114.554 -0.204 0.000 2.881 35 T HA 0.099 4.448 4.350 -0.001 0.000 0.278 35 T C 1.256 175.968 174.700 0.019 0.000 0.982 35 T CA -0.708 61.371 62.100 -0.034 0.000 0.989 35 T CB 1.088 69.965 68.868 0.014 0.000 1.058 35 T HN 0.667 nan 8.240 nan 0.000 0.529 36 E N 0.781 121.097 120.200 0.193 0.000 2.097 36 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 36 E C 1.124 177.871 176.600 0.244 0.000 1.000 36 E CA 1.564 58.133 56.400 0.282 0.000 0.804 36 E CB -0.364 29.475 29.700 0.232 0.000 0.740 36 E HN 0.639 nan 8.360 nan 0.000 0.454 37 D N 1.234 121.744 120.400 0.183 0.000 2.144 37 D HA -0.117 4.523 4.640 -0.001 0.000 0.200 37 D C 1.826 178.138 176.300 0.021 0.000 0.978 37 D CA 1.131 55.237 54.000 0.176 0.000 0.833 37 D CB -0.095 40.802 40.800 0.162 0.000 0.961 37 D HN 0.417 nan 8.370 nan 0.000 0.470 38 E N -0.251 119.926 120.200 -0.040 0.000 2.152 38 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 38 E C 1.909 178.434 176.600 -0.124 0.000 0.983 38 E CA 0.493 56.825 56.400 -0.113 0.000 0.818 38 E CB -0.133 29.467 29.700 -0.167 0.000 0.758 38 E HN 0.318 nan 8.360 nan 0.000 0.467 39 Y N 0.966 121.257 120.300 -0.015 0.000 2.145 39 Y HA -0.133 4.416 4.550 -0.001 0.000 0.286 39 Y C 2.629 178.456 175.900 -0.121 0.000 1.145 39 Y CA 1.348 59.437 58.100 -0.018 0.000 1.148 39 Y CB -1.041 37.445 38.460 0.043 0.000 0.981 39 Y HN 0.083 nan 8.280 nan 0.000 0.507 40 G N -0.688 108.021 108.800 -0.152 0.000 2.421 40 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.216 40 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.216 40 G C 1.619 176.211 174.900 -0.512 0.000 1.171 40 G CA 1.102 45.727 45.100 -0.792 0.000 0.775 40 G HN 0.145 nan 8.290 nan 0.000 0.543 41 M N 0.019 119.423 119.600 -0.327 0.000 2.159 41 M HA 0.056 4.535 4.480 -0.001 0.000 0.263 41 M C 2.418 178.649 176.300 -0.115 0.000 1.063 41 M CA 0.708 55.914 55.300 -0.157 0.000 1.110 41 M CB -1.185 31.363 32.600 -0.087 0.000 1.374 41 M HN 0.293 nan 8.290 nan 0.000 0.411 42 L N 0.043 121.216 121.223 -0.083 0.000 2.027 42 L HA -0.067 4.272 4.340 -0.001 0.000 0.206 42 L C 2.301 179.101 176.870 -0.117 0.000 1.074 42 L CA 1.466 56.265 54.840 -0.068 0.000 0.745 42 L CB -0.884 41.175 42.059 0.000 0.000 0.898 42 L HN 0.044 nan 8.230 nan 0.000 0.433 43 V N 0.170 120.036 119.914 -0.080 0.000 2.287 43 V HA -0.339 3.781 4.120 -0.001 0.000 0.248 43 V C 2.674 178.581 176.094 -0.312 0.000 1.053 43 V CA 2.151 64.371 62.300 -0.133 0.000 1.027 43 V CB -0.796 31.072 31.823 0.075 0.000 0.646 43 V HN 0.544 nan 8.190 nan 0.000 0.447 44 K N -0.320 119.898 120.400 -0.303 0.000 2.059 44 K HA -0.311 4.008 4.320 -0.001 0.000 0.212 44 K C 2.337 178.711 176.600 -0.376 0.000 1.050 44 K CA 2.232 58.194 56.287 -0.541 0.000 0.927 44 K CB -0.208 32.124 32.500 -0.279 0.000 0.714 44 K HN 0.515 nan 8.250 nan 0.000 0.447 45 Q N 0.346 120.001 119.800 -0.242 0.000 2.079 45 Q HA -0.135 4.204 4.340 -0.001 0.000 0.200 45 Q C 2.217 178.108 176.000 -0.181 0.000 0.974 45 Q CA 1.246 56.943 55.803 -0.177 0.000 0.840 45 Q CB 0.021 28.680 28.738 -0.132 0.000 0.898 45 Q HN 0.393 nan 8.270 nan 0.000 0.430 46 L N 0.301 121.349 121.223 -0.292 0.000 2.046 46 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 46 L C 2.438 179.147 176.870 -0.269 0.000 1.077 46 L CA 0.858 55.453 54.840 -0.409 0.000 0.747 46 L CB -0.472 41.003 42.059 -0.973 0.000 0.896 46 L HN 0.284 nan 8.230 nan 0.000 0.432 47 L N -0.497 120.510 121.223 -0.359 0.000 1.994 47 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 47 L C 2.631 179.422 176.870 -0.131 0.000 1.071 47 L CA 1.379 56.075 54.840 -0.240 0.000 0.745 47 L CB -0.634 41.182 42.059 -0.406 0.000 0.892 47 L HN 0.270 nan 8.230 nan 0.000 0.431 48 E N -0.598 119.498 120.200 -0.173 0.000 2.070 48 E HA -0.319 4.030 4.350 -0.001 0.000 0.197 48 E C 2.093 178.695 176.600 0.003 0.000 1.004 48 E CA 1.827 58.170 56.400 -0.095 0.000 0.805 48 E CB -0.313 29.326 29.700 -0.102 0.000 0.744 48 E HN 0.498 nan 8.360 nan 0.000 0.451 49 H N 0.349 119.393 119.070 -0.044 0.000 2.489 49 H HA -0.087 4.468 4.556 -0.001 0.000 0.293 49 H C 1.705 177.061 175.328 0.048 0.000 1.066 49 H CA 1.474 57.527 56.048 0.009 0.000 1.305 49 H CB 0.219 30.002 29.762 0.035 0.000 1.386 49 H HN 0.002 nan 8.280 nan 0.000 0.551 50 E N -0.319 119.931 120.200 0.084 0.000 2.474 50 E HA 0.122 4.472 4.350 -0.001 0.000 0.195 50 E C 1.203 177.801 176.600 -0.004 0.000 1.039 50 E CA 0.522 56.963 56.400 0.068 0.000 0.881 50 E CB -0.025 29.842 29.700 0.279 0.000 0.970 50 E HN 0.524 nan 8.360 nan 0.000 0.486 51 G N 0.497 109.279 108.800 -0.030 0.000 2.149 51 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.235 51 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.235 51 G C -0.155 174.727 174.900 -0.031 0.000 1.018 51 G CA 0.520 45.596 45.100 -0.039 0.000 0.728 51 G HN 0.218 nan 8.290 nan 0.000 0.508 52 L N -0.259 120.941 121.223 -0.038 0.000 2.301 52 L HA 0.849 5.188 4.340 -0.001 0.000 0.264 52 L C 0.365 177.162 176.870 -0.123 0.000 1.016 52 L CA -1.079 53.732 54.840 -0.047 0.000 0.821 52 L CB 2.225 44.282 42.059 -0.005 0.000 1.346 52 L HN 0.145 nan 8.230 nan 0.000 0.429 53 S N -0.859 114.774 115.700 -0.113 0.000 2.677 53 S HA 0.480 4.949 4.470 -0.001 0.000 0.304 53 S C 0.483 174.989 174.600 -0.157 0.000 1.108 53 S CA -0.654 57.433 58.200 -0.188 0.000 0.944 53 S CB 1.438 64.595 63.200 -0.072 0.000 1.127 53 S HN 0.390 nan 8.310 nan 0.000 0.511 54 F N 1.398 121.267 119.950 -0.136 0.000 2.154 54 F HA -0.102 4.425 4.527 -0.001 0.000 0.301 54 F C 2.496 178.324 175.800 0.046 0.000 1.087 54 F CA 1.449 59.324 58.000 -0.209 0.000 1.274 54 F CB -0.454 38.291 39.000 -0.425 0.000 1.009 54 F HN 0.735 nan 8.300 nan 0.000 0.485 55 E N 0.078 120.399 120.200 0.202 0.000 2.209 55 E HA -0.224 4.126 4.350 -0.001 0.000 0.196 55 E C 1.566 178.253 176.600 0.144 0.000 0.993 55 E CA 1.205 57.698 56.400 0.155 0.000 0.819 55 E CB -0.120 29.636 29.700 0.092 0.000 0.745 55 E HN 0.372 nan 8.360 nan 0.000 0.477 56 D N -0.120 120.356 120.400 0.128 0.000 2.264 56 D HA -0.066 4.573 4.640 -0.001 0.000 0.208 56 D C 0.195 176.573 176.300 0.129 0.000 0.966 56 D CA 0.434 54.496 54.000 0.104 0.000 0.864 56 D CB 0.304 41.147 40.800 0.072 0.000 0.933 56 D HN 0.002 nan 8.370 nan 0.000 0.499 57 V N 2.162 122.195 119.914 0.197 0.000 2.406 57 V HA 0.071 4.190 4.120 -0.001 0.000 0.272 57 V C 1.084 177.257 176.094 0.131 0.000 1.043 57 V CA -0.015 62.376 62.300 0.152 0.000 0.915 57 V CB 1.807 33.691 31.823 0.103 0.000 0.988 57 V HN -0.095 nan 8.190 nan 0.000 0.466 58 K N 3.142 123.582 120.400 0.066 0.000 2.373 58 K HA 0.366 4.686 4.320 -0.001 0.000 0.200 58 K C 0.552 177.183 176.600 0.053 0.000 1.054 58 K CA 0.371 56.703 56.287 0.075 0.000 1.065 58 K CB 1.574 34.124 32.500 0.083 0.000 0.886 58 K HN 0.771 nan 8.250 nan 0.000 0.546 59 G N 0.682 109.450 108.800 -0.054 0.000 2.703 59 G HA2 0.655 4.614 3.960 -0.001 0.000 0.294 59 G HA3 0.655 4.614 3.960 -0.001 0.000 0.294 59 G C -1.528 173.216 174.900 -0.260 0.000 1.451 59 G CA -0.620 44.413 45.100 -0.111 0.000 0.869 59 G HN -0.017 nan 8.290 nan 0.000 0.516 60 I N 0.900 121.396 120.570 -0.122 0.000 2.607 60 I HA 0.511 4.680 4.170 -0.001 0.000 0.290 60 I C -1.028 175.092 176.117 0.004 0.000 1.129 60 I CA -0.749 60.492 61.300 -0.099 0.000 1.042 60 I CB 2.571 40.524 38.000 -0.080 0.000 1.242 60 I HN 0.516 nan 8.210 nan 0.000 0.421 61 I N 6.559 127.106 120.570 -0.039 0.000 2.545 61 I HA 0.667 4.837 4.170 -0.001 0.000 0.292 61 I C -1.627 174.455 176.117 -0.060 0.000 1.040 61 I CA -0.735 60.571 61.300 0.010 0.000 1.068 61 I CB 2.054 40.093 38.000 0.064 0.000 1.251 61 I HN 0.383 nan 8.210 nan 0.000 0.424 62 V N 6.486 126.372 119.914 -0.047 0.000 2.604 62 V HA 0.641 4.760 4.120 -0.001 0.000 0.305 62 V C -0.881 175.187 176.094 -0.042 0.000 1.043 62 V CA -0.058 62.203 62.300 -0.066 0.000 0.888 62 V CB 2.091 33.873 31.823 -0.068 0.000 0.995 62 V HN 0.785 nan 8.190 nan 0.000 0.429 63 S N 4.573 120.250 115.700 -0.039 0.000 2.473 63 S HA 0.802 5.271 4.470 -0.001 0.000 0.307 63 S C -0.761 173.826 174.600 -0.022 0.000 1.094 63 S CA -0.184 58.001 58.200 -0.025 0.000 1.070 63 S CB 1.409 64.599 63.200 -0.017 0.000 1.019 63 S HN 1.207 nan 8.310 nan 0.000 0.480 64 S N 2.503 118.194 115.700 -0.015 0.000 2.533 64 S HA 0.486 4.955 4.470 -0.001 0.000 0.271 64 S C -0.145 174.456 174.600 0.001 0.000 1.143 64 S CA -0.432 57.762 58.200 -0.009 0.000 0.891 64 S CB 1.408 64.601 63.200 -0.012 0.000 1.105 64 S HN 1.224 nan 8.310 nan 0.000 0.468 65 V N 1.667 121.585 119.914 0.007 0.000 3.214 65 V HA 0.550 4.670 4.120 -0.001 0.000 0.330 65 V C -0.519 175.585 176.094 0.017 0.000 1.403 65 V CA -0.194 62.113 62.300 0.012 0.000 1.143 65 V CB 0.575 32.406 31.823 0.014 0.000 1.098 65 V HN 0.478 nan 8.190 nan 0.000 0.463 66 V N 1.632 121.556 119.914 0.017 0.000 2.320 66 V HA 0.375 4.494 4.120 -0.001 0.000 0.268 66 V C -1.572 174.541 176.094 0.031 0.000 1.021 66 V CA -1.021 61.293 62.300 0.023 0.000 0.813 66 V CB 1.156 32.994 31.823 0.025 0.000 1.054 66 V HN 0.229 nan 8.190 nan 0.000 0.444 67 P HA -0.054 nan 4.420 nan 0.000 0.215 67 P C -1.153 176.182 177.300 0.058 0.000 1.153 67 P CA 1.303 64.428 63.100 0.043 0.000 0.853 67 P CB -0.691 31.030 31.700 0.035 0.000 0.788 68 P HA -0.110 nan 4.420 nan 0.000 0.226 68 P C 1.271 178.625 177.300 0.090 0.000 1.146 68 P CA 1.247 64.379 63.100 0.054 0.000 0.773 68 P CB -0.675 31.043 31.700 0.030 0.000 0.772 69 I N -7.147 113.480 120.570 0.095 0.000 4.018 69 I HA 0.154 4.323 4.170 -0.001 0.000 0.337 69 I C 1.666 177.854 176.117 0.118 0.000 1.327 69 I CA 0.011 61.392 61.300 0.135 0.000 1.100 69 I CB -0.320 37.759 38.000 0.132 0.000 1.025 69 I HN -0.309 nan 8.210 nan 0.000 0.396 70 M N 0.816 120.478 119.600 0.103 0.000 2.175 70 M HA -0.092 4.388 4.480 -0.001 0.000 0.264 70 M C 2.156 178.521 176.300 0.110 0.000 1.063 70 M CA 1.785 57.131 55.300 0.077 0.000 1.119 70 M CB -1.113 31.527 32.600 0.066 0.000 1.377 70 M HN 0.507 nan 8.290 nan 0.000 0.415 71 F N 1.024 120.999 119.950 0.042 0.000 2.134 71 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 71 F C 2.265 178.109 175.800 0.073 0.000 1.097 71 F CA 1.731 59.761 58.000 0.049 0.000 1.264 71 F CB -0.140 38.888 39.000 0.046 0.000 1.001 71 F HN 0.114 nan 8.300 nan 0.000 0.479 72 A N 0.474 123.462 122.820 0.280 0.000 1.897 72 A HA -0.060 4.259 4.320 -0.001 0.000 0.215 72 A C 2.243 179.916 177.584 0.148 0.000 1.181 72 A CA 1.471 53.665 52.037 0.261 0.000 0.620 72 A CB -1.076 18.159 19.000 0.390 0.000 0.821 72 A HN 0.474 nan 8.150 nan 0.000 0.443 73 L N -0.700 120.552 121.223 0.048 0.000 2.046 73 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 73 L C 2.630 179.493 176.870 -0.012 0.000 1.077 73 L CA 1.554 56.359 54.840 -0.057 0.000 0.747 73 L CB -0.538 41.413 42.059 -0.180 0.000 0.896 73 L HN 0.482 nan 8.230 nan 0.000 0.432 74 E N -0.166 120.003 120.200 -0.051 0.000 2.051 74 E HA -0.234 4.115 4.350 -0.001 0.000 0.192 74 E C 2.366 178.910 176.600 -0.094 0.000 0.991 74 E CA 1.107 57.460 56.400 -0.078 0.000 0.799 74 E CB -0.003 29.620 29.700 -0.127 0.000 0.748 74 E HN 0.371 nan 8.360 nan 0.000 0.449 75 R N 0.202 120.598 120.500 -0.173 0.000 2.081 75 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 75 R C 2.500 178.812 176.300 0.020 0.000 1.131 75 R CA 1.244 57.260 56.100 -0.140 0.000 0.960 75 R CB -0.275 29.890 30.300 -0.224 0.000 0.856 75 R HN 0.226 nan 8.270 nan 0.000 0.436 76 M N 0.678 120.353 119.600 0.126 0.000 2.082 76 M HA -0.237 4.242 4.480 -0.001 0.000 0.258 76 M C 2.019 178.485 176.300 0.276 0.000 1.069 76 M CA 1.844 57.306 55.300 0.271 0.000 1.102 76 M CB -0.629 32.139 32.600 0.280 0.000 1.336 76 M HN 0.288 nan 8.290 nan 0.000 0.404 77 C N 0.676 120.110 119.300 0.223 0.000 2.432 77 C HA -0.141 4.319 4.460 -0.001 0.000 0.277 77 C C 2.428 177.532 174.990 0.189 0.000 1.249 77 C CA 1.134 60.327 59.018 0.292 0.000 1.725 77 C CB -1.260 26.575 27.740 0.158 0.000 2.028 77 C HN 0.604 nan 8.230 nan 0.000 0.477 78 E N 0.648 120.888 120.200 0.067 0.000 2.118 78 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 78 E C 2.204 178.772 176.600 -0.053 0.000 0.992 78 E CA 1.318 57.721 56.400 0.005 0.000 0.804 78 E CB -0.142 29.534 29.700 -0.040 0.000 0.741 78 E HN 0.631 nan 8.360 nan 0.000 0.458 79 K N -0.168 120.169 120.400 -0.106 0.000 2.044 79 K HA -0.106 4.214 4.320 -0.001 0.000 0.204 79 K C 1.595 177.866 176.600 -0.549 0.000 1.049 79 K CA 1.066 57.165 56.287 -0.314 0.000 0.945 79 K CB 0.028 32.295 32.500 -0.387 0.000 0.724 79 K HN 0.097 nan 8.250 nan 0.000 0.440 80 Y N -1.249 118.829 120.300 -0.369 0.000 2.397 80 Y HA 0.095 4.644 4.550 -0.001 0.000 0.292 80 Y C 1.361 176.698 175.900 -0.939 0.000 1.115 80 Y CA 0.629 58.201 58.100 -0.880 0.000 1.208 80 Y CB 0.324 37.964 38.460 -1.368 0.000 1.046 80 Y HN -0.009 nan 8.280 nan 0.000 0.552 81 F N -0.522 119.293 119.950 -0.224 0.000 2.720 81 F HA 0.210 4.736 4.527 -0.001 0.000 0.301 81 F C 0.702 176.469 175.800 -0.055 0.000 1.103 81 F CA -0.124 57.820 58.000 -0.093 0.000 1.291 81 F CB 0.329 39.331 39.000 0.002 0.000 1.086 81 F HN -0.319 nan 8.300 nan 0.000 0.592 82 K N 1.316 121.757 120.400 0.068 0.000 3.035 82 K HA -0.206 4.114 4.320 -0.001 0.000 0.262 82 K C -0.592 176.052 176.600 0.073 0.000 1.024 82 K CA 0.564 56.871 56.287 0.033 0.000 0.748 82 K CB -1.894 30.609 32.500 0.005 0.000 1.247 82 K HN 0.324 nan 8.250 nan 0.000 0.482 83 I N 0.730 121.364 120.570 0.107 0.000 2.582 83 I HA 0.194 4.363 4.170 -0.001 0.000 0.292 83 I C -0.046 176.105 176.117 0.057 0.000 1.066 83 I CA -0.853 60.497 61.300 0.084 0.000 1.053 83 I CB 2.000 40.054 38.000 0.090 0.000 1.241 83 I HN -0.089 nan 8.210 nan 0.000 0.421 84 K N 6.819 127.240 120.400 0.035 0.000 2.276 84 K HA 0.377 4.696 4.320 -0.001 0.000 0.285 84 K C -2.359 174.257 176.600 0.025 0.000 1.062 84 K CA -1.476 54.821 56.287 0.017 0.000 0.918 84 K CB 0.812 33.314 32.500 0.003 0.000 1.055 84 K HN 0.260 nan 8.250 nan 0.000 0.477 85 P HA 0.060 nan 4.420 nan 0.000 0.277 85 P C -0.563 176.751 177.300 0.023 0.000 1.240 85 P CA -0.778 62.337 63.100 0.025 0.000 0.798 85 P CB 0.594 32.296 31.700 0.004 0.000 0.979 86 L N 3.276 124.527 121.223 0.047 0.000 2.462 86 L HA 0.105 4.444 4.340 -0.001 0.000 0.272 86 L C -0.597 176.275 176.870 0.003 0.000 1.166 86 L CA 0.140 54.992 54.840 0.020 0.000 0.880 86 L CB 0.137 42.215 42.059 0.032 0.000 1.142 86 L HN 0.068 nan 8.230 nan 0.000 0.473 87 V N 6.310 126.217 119.914 -0.012 0.000 2.370 87 V HA 0.265 4.384 4.120 -0.001 0.000 0.283 87 V C -0.001 176.079 176.094 -0.022 0.000 1.023 87 V CA -0.939 61.352 62.300 -0.016 0.000 0.857 87 V CB 1.485 33.300 31.823 -0.013 0.000 0.985 87 V HN 0.515 nan 8.190 nan 0.000 0.443 88 V N 5.473 125.373 119.914 -0.025 0.000 2.458 88 V HA 0.552 4.671 4.120 -0.001 0.000 0.287 88 V C 0.958 177.037 176.094 -0.026 0.000 1.009 88 V CA 1.143 63.425 62.300 -0.030 0.000 1.091 88 V CB 0.012 31.816 31.823 -0.031 0.000 0.960 88 V HN 1.102 nan 8.190 nan 0.000 0.476 89 G N 5.648 114.431 108.800 -0.029 0.000 2.550 89 G HA2 0.580 4.540 3.960 -0.001 0.000 0.293 89 G HA3 0.580 4.540 3.960 -0.001 0.000 0.293 89 G C -3.353 171.532 174.900 -0.026 0.000 1.402 89 G CA -1.193 43.894 45.100 -0.022 0.000 0.784 89 G HN 0.443 nan 8.290 nan 0.000 0.482 90 P HA 0.284 nan 4.420 nan 0.000 0.260 90 P C 0.972 178.258 177.300 -0.024 0.000 1.172 90 P CA 2.111 65.199 63.100 -0.020 0.000 0.760 90 P CB 0.769 32.462 31.700 -0.011 0.000 0.773 91 G N 2.917 111.700 108.800 -0.029 0.000 2.175 91 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.244 91 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.244 91 G C 0.224 175.099 174.900 -0.041 0.000 0.982 91 G CA -0.271 44.810 45.100 -0.032 0.000 0.641 91 G HN 0.612 nan 8.290 nan 0.000 0.527 92 I N 1.412 121.955 120.570 -0.045 0.000 2.588 92 I HA 0.367 4.537 4.170 -0.001 0.000 0.283 92 I C 0.071 176.151 176.117 -0.061 0.000 1.119 92 I CA -0.582 60.684 61.300 -0.057 0.000 1.419 92 I CB 0.399 38.365 38.000 -0.057 0.000 1.394 92 I HN -0.120 nan 8.210 nan 0.000 0.562 93 K N 5.521 125.879 120.400 -0.071 0.000 2.205 93 K HA 0.262 4.581 4.320 -0.001 0.000 0.279 93 K C 0.568 177.123 176.600 -0.075 0.000 1.027 93 K CA -0.213 56.032 56.287 -0.069 0.000 0.932 93 K CB 1.255 33.711 32.500 -0.073 0.000 1.032 93 K HN 0.756 nan 8.250 nan 0.000 0.466 94 T N -2.761 111.753 114.554 -0.067 0.000 2.966 94 T HA 0.177 4.527 4.350 -0.001 0.000 0.254 94 T C 1.179 175.847 174.700 -0.054 0.000 0.961 94 T CA 0.488 62.548 62.100 -0.066 0.000 0.915 94 T CB 0.189 69.016 68.868 -0.069 0.000 1.186 94 T HN 0.667 nan 8.240 nan 0.000 0.505 95 G N 1.433 110.206 108.800 -0.045 0.000 2.184 95 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.264 95 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.264 95 G C -0.151 174.741 174.900 -0.014 0.000 0.975 95 G CA 0.298 45.380 45.100 -0.029 0.000 0.642 95 G HN 0.763 nan 8.290 nan 0.000 0.536 96 L N 1.331 122.540 121.223 -0.023 0.000 2.281 96 L HA 0.593 4.933 4.340 -0.001 0.000 0.285 96 L C 0.233 177.098 176.870 -0.009 0.000 1.074 96 L CA -1.099 53.736 54.840 -0.008 0.000 0.817 96 L CB 1.029 43.065 42.059 -0.038 0.000 1.168 96 L HN 0.150 nan 8.230 nan 0.000 0.434 97 N N 6.112 124.820 118.700 0.013 0.000 2.399 97 N HA 0.175 4.914 4.740 -0.001 0.000 0.259 97 N C -0.883 174.637 175.510 0.017 0.000 1.160 97 N CA -0.000 53.026 53.050 -0.039 0.000 0.946 97 N CB 0.123 38.526 38.487 -0.139 0.000 1.156 97 N HN 0.545 nan 8.380 nan 0.000 0.489 98 I N 4.214 124.798 120.570 0.022 0.000 2.304 98 I HA 0.158 4.328 4.170 -0.001 0.000 0.291 98 I C 1.313 177.501 176.117 0.118 0.000 1.018 98 I CA -0.476 60.898 61.300 0.123 0.000 1.260 98 I CB 1.196 39.240 38.000 0.073 0.000 1.390 98 I HN 0.218 nan 8.210 nan 0.000 0.475 99 K N 4.469 124.977 120.400 0.179 0.000 2.354 99 K HA 0.075 4.395 4.320 -0.001 0.000 0.194 99 K C 0.220 176.944 176.600 0.207 0.000 1.045 99 K CA -0.151 56.220 56.287 0.140 0.000 1.026 99 K CB 0.127 32.703 32.500 0.126 0.000 0.866 99 K HN 0.411 nan 8.250 nan 0.000 0.530 100 Y N 3.461 123.843 120.300 0.138 0.000 2.987 100 Y HA -0.217 4.332 4.550 -0.001 0.000 0.339 100 Y C 1.280 177.231 175.900 0.085 0.000 1.272 100 Y CA 0.629 58.809 58.100 0.134 0.000 1.562 100 Y CB 0.463 39.066 38.460 0.239 0.000 1.253 100 Y HN 0.133 nan 8.280 nan 0.000 0.604 101 E N 2.243 122.305 120.200 -0.229 0.000 2.208 101 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 101 E C -0.019 176.459 176.600 -0.203 0.000 0.988 101 E CA 0.939 57.226 56.400 -0.189 0.000 0.828 101 E CB 0.056 29.638 29.700 -0.196 0.000 0.763 101 E HN 0.509 nan 8.360 nan 0.000 0.478 102 N N 1.148 119.603 118.700 -0.409 0.000 3.170 102 N HA 0.072 4.812 4.740 -0.001 0.000 0.305 102 N C -2.027 173.599 175.510 0.193 0.000 1.499 102 N CA -1.168 51.796 53.050 -0.143 0.000 1.110 102 N CB 0.750 39.119 38.487 -0.196 0.000 1.390 102 N HN 0.114 nan 8.380 nan 0.000 0.508 103 P HA -0.132 nan 4.420 nan 0.000 0.216 103 P C 1.110 178.475 177.300 0.107 0.000 1.150 103 P CA 1.095 64.306 63.100 0.185 0.000 0.837 103 P CB 0.535 32.289 31.700 0.090 0.000 0.786 104 R N 0.059 120.604 120.500 0.074 0.000 2.148 104 R HA -0.034 4.305 4.340 -0.001 0.000 0.223 104 R C 2.019 178.353 176.300 0.057 0.000 1.088 104 R CA 0.949 57.075 56.100 0.042 0.000 0.985 104 R CB -0.295 30.021 30.300 0.026 0.000 0.880 104 R HN 0.381 nan 8.270 nan 0.000 0.451 105 E N 0.411 120.673 120.200 0.104 0.000 2.478 105 E HA 0.026 4.375 4.350 -0.001 0.000 0.194 105 E C -0.136 176.543 176.600 0.133 0.000 1.045 105 E CA -0.067 56.404 56.400 0.117 0.000 0.868 105 E CB 0.482 30.263 29.700 0.135 0.000 0.885 105 E HN -0.031 nan 8.360 nan 0.000 0.505 106 V N 2.345 122.330 119.914 0.119 0.000 2.493 106 V HA 0.032 4.152 4.120 -0.001 0.000 0.292 106 V C 1.070 177.137 176.094 -0.045 0.000 1.016 106 V CA 0.090 62.382 62.300 -0.014 0.000 1.097 106 V CB 0.343 32.056 31.823 -0.184 0.000 0.947 106 V HN 0.201 nan 8.190 nan 0.000 0.479 107 G N 4.137 112.917 108.800 -0.032 0.000 2.224 107 G HA2 0.215 4.175 3.960 -0.001 0.000 0.239 107 G HA3 0.215 4.175 3.960 -0.001 0.000 0.239 107 G C 1.168 176.031 174.900 -0.061 0.000 1.240 107 G CA 0.171 45.254 45.100 -0.029 0.000 0.896 107 G HN 1.171 nan 8.290 nan 0.000 0.496 108 A N 2.493 125.286 122.820 -0.045 0.000 1.940 108 A HA -0.190 4.129 4.320 -0.001 0.000 0.221 108 A C 2.041 179.592 177.584 -0.056 0.000 1.190 108 A CA 2.292 54.297 52.037 -0.053 0.000 0.647 108 A CB -0.295 18.685 19.000 -0.034 0.000 0.821 108 A HN 0.570 nan 8.150 nan 0.000 0.457 109 D N -1.276 119.102 120.400 -0.037 0.000 2.317 109 D HA -0.035 4.605 4.640 -0.001 0.000 0.211 109 D C 2.121 178.402 176.300 -0.032 0.000 0.966 109 D CA 0.400 54.385 54.000 -0.024 0.000 0.876 109 D CB -0.169 40.626 40.800 -0.008 0.000 0.927 109 D HN 0.295 nan 8.370 nan 0.000 0.519 110 R N 0.347 120.815 120.500 -0.053 0.000 2.092 110 R HA 0.033 4.372 4.340 -0.001 0.000 0.231 110 R C 2.355 178.585 176.300 -0.117 0.000 1.119 110 R CA 0.354 56.423 56.100 -0.050 0.000 0.970 110 R CB -0.589 29.675 30.300 -0.060 0.000 0.864 110 R HN 0.322 nan 8.270 nan 0.000 0.440 111 I N 0.471 120.928 120.570 -0.189 0.000 2.163 111 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 111 I C 2.361 178.420 176.117 -0.096 0.000 1.081 111 I CA 1.068 62.237 61.300 -0.218 0.000 1.353 111 I CB -0.445 37.434 38.000 -0.202 0.000 1.054 111 I HN -0.130 nan 8.210 nan 0.000 0.407 112 V N 1.463 121.342 119.914 -0.059 0.000 2.282 112 V HA -0.311 3.809 4.120 -0.001 0.000 0.249 112 V C 2.192 178.296 176.094 0.017 0.000 1.057 112 V CA 2.140 64.428 62.300 -0.019 0.000 1.032 112 V CB -0.925 30.892 31.823 -0.009 0.000 0.645 112 V HN 0.448 nan 8.190 nan 0.000 0.447 113 N N 0.305 119.019 118.700 0.023 0.000 2.166 113 N HA -0.107 4.633 4.740 -0.001 0.000 0.186 113 N C 1.822 177.379 175.510 0.079 0.000 1.019 113 N CA 1.662 54.744 53.050 0.055 0.000 0.856 113 N CB -0.553 37.957 38.487 0.038 0.000 0.993 113 N HN 0.511 nan 8.380 nan 0.000 0.426 114 A N 0.418 123.281 122.820 0.071 0.000 1.898 114 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 114 A C 2.480 180.119 177.584 0.091 0.000 1.181 114 A CA 1.113 53.216 52.037 0.110 0.000 0.620 114 A CB -0.731 18.371 19.000 0.170 0.000 0.819 114 A HN 0.090 nan 8.150 nan 0.000 0.442 115 V N -0.049 119.897 119.914 0.054 0.000 2.261 115 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 115 V C 3.081 179.232 176.094 0.095 0.000 1.047 115 V CA 2.083 64.413 62.300 0.051 0.000 1.015 115 V CB -1.251 30.575 31.823 0.004 0.000 0.642 115 V HN 0.614 nan 8.190 nan 0.000 0.446 116 A N 0.357 123.238 122.820 0.102 0.000 1.877 116 A HA -0.094 4.225 4.320 -0.001 0.000 0.216 116 A C 2.427 180.124 177.584 0.188 0.000 1.186 116 A CA 2.019 54.145 52.037 0.147 0.000 0.620 116 A CB -1.321 17.768 19.000 0.149 0.000 0.822 116 A HN 0.535 nan 8.150 nan 0.000 0.443 117 G N 0.026 108.947 108.800 0.202 0.000 2.421 117 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.216 117 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.216 117 G C 1.540 176.576 174.900 0.228 0.000 1.171 117 G CA 1.173 46.445 45.100 0.287 0.000 0.775 117 G HN 0.478 nan 8.290 nan 0.000 0.543 118 I N -0.303 120.357 120.570 0.150 0.000 2.179 118 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 118 I C 2.559 178.729 176.117 0.087 0.000 1.088 118 I CA 1.394 62.759 61.300 0.108 0.000 1.357 118 I CB -0.419 37.637 38.000 0.093 0.000 1.051 118 I HN 0.249 nan 8.210 nan 0.000 0.409 119 H N 1.336 120.422 119.070 0.027 0.000 2.353 119 H HA -0.116 4.439 4.556 -0.001 0.000 0.300 119 H C 2.203 177.495 175.328 -0.060 0.000 1.090 119 H CA 1.630 57.674 56.048 -0.006 0.000 1.327 119 H CB 0.193 29.954 29.762 -0.001 0.000 1.383 119 H HN 0.287 nan 8.280 nan 0.000 0.508 120 L N -0.853 120.253 121.223 -0.194 0.000 2.307 120 L HA -0.062 4.278 4.340 -0.001 0.000 0.211 120 L C 1.181 177.651 176.870 -0.667 0.000 1.099 120 L CA 0.487 55.032 54.840 -0.493 0.000 0.816 120 L CB 0.087 41.788 42.059 -0.596 0.000 0.952 120 L HN 0.221 nan 8.230 nan 0.000 0.455 121 Y N -1.109 119.173 120.300 -0.030 0.000 2.448 121 Y HA 0.458 5.007 4.550 -0.001 0.000 0.257 121 Y C 1.271 177.160 175.900 -0.019 0.000 1.089 121 Y CA 0.106 58.196 58.100 -0.016 0.000 1.245 121 Y CB 0.594 39.057 38.460 0.006 0.000 1.282 121 Y HN 0.090 nan 8.280 nan 0.000 0.529 122 G N 0.989 109.840 108.800 0.084 0.000 2.545 122 G HA2 0.090 4.050 3.960 -0.001 0.000 0.216 122 G HA3 0.090 4.050 3.960 -0.001 0.000 0.216 122 G C -0.476 174.452 174.900 0.047 0.000 1.314 122 G CA -0.407 44.720 45.100 0.044 0.000 0.906 122 G HN 0.775 nan 8.290 nan 0.000 0.563 123 S N -0.214 115.499 115.700 0.020 0.000 2.547 123 S HA 0.827 5.296 4.470 -0.001 0.000 0.270 123 S C -3.044 171.550 174.600 -0.010 0.000 1.150 123 S CA -0.135 58.058 58.200 -0.011 0.000 0.850 123 S CB 2.704 65.880 63.200 -0.040 0.000 1.118 123 S HN 1.037 nan 8.310 nan 0.000 0.461 124 P HA 0.533 nan 4.420 nan 0.000 0.274 124 P C -1.054 176.241 177.300 -0.008 0.000 1.246 124 P CA -0.572 62.492 63.100 -0.060 0.000 0.795 124 P CB 0.599 32.307 31.700 0.014 0.000 1.006 125 L N 0.821 122.009 121.223 -0.058 0.000 2.434 125 L HA 0.519 4.858 4.340 -0.001 0.000 0.260 125 L C -0.186 176.731 176.870 0.078 0.000 0.983 125 L CA -0.996 53.856 54.840 0.020 0.000 0.820 125 L CB 2.303 44.368 42.059 0.010 0.000 1.361 125 L HN 0.264 nan 8.230 nan 0.000 0.410 126 I N 3.232 123.865 120.570 0.106 0.000 2.378 126 I HA 0.437 4.606 4.170 -0.001 0.000 0.291 126 I C -0.604 175.536 176.117 0.039 0.000 0.992 126 I CA -0.392 60.980 61.300 0.120 0.000 1.154 126 I CB 1.856 39.939 38.000 0.138 0.000 1.315 126 I HN 0.333 nan 8.210 nan 0.000 0.448 127 I N 6.837 127.419 120.570 0.020 0.000 2.389 127 I HA 0.390 4.560 4.170 -0.001 0.000 0.288 127 I C -0.628 175.419 176.117 -0.116 0.000 0.999 127 I CA -0.868 60.411 61.300 -0.036 0.000 1.129 127 I CB 1.919 39.916 38.000 -0.005 0.000 1.288 127 I HN 0.167 nan 8.210 nan 0.000 0.444 128 V N 4.764 124.548 119.914 -0.216 0.000 2.384 128 V HA 0.346 4.465 4.120 -0.001 0.000 0.287 128 V C -0.538 175.236 176.094 -0.534 0.000 1.020 128 V CA -0.436 61.552 62.300 -0.520 0.000 0.850 128 V CB 1.821 33.260 31.823 -0.639 0.000 0.987 128 V HN 0.636 nan 8.190 nan 0.000 0.436 129 D N 4.111 124.171 120.400 -0.566 0.000 2.471 129 D HA 0.362 5.002 4.640 -0.001 0.000 0.245 129 D C -0.914 175.149 176.300 -0.394 0.000 1.116 129 D CA -0.480 53.314 54.000 -0.344 0.000 0.853 129 D CB 1.129 41.829 40.800 -0.166 0.000 1.123 129 D HN 0.326 nan 8.370 nan 0.000 0.540 130 F N 2.857 122.738 119.950 -0.115 0.000 2.462 130 F HA 0.453 4.979 4.527 -0.001 0.000 0.354 130 F C 1.324 177.075 175.800 -0.080 0.000 1.192 130 F CA -0.193 57.744 58.000 -0.104 0.000 1.173 130 F CB 1.227 40.152 39.000 -0.125 0.000 1.402 130 F HN 0.328 nan 8.300 nan 0.000 0.595 131 G N 0.668 109.505 108.800 0.062 0.000 3.234 131 G HA2 0.157 4.117 3.960 -0.001 0.000 0.159 131 G HA3 0.157 4.117 3.960 -0.001 0.000 0.159 131 G C 0.879 175.806 174.900 0.044 0.000 1.175 131 G CA -0.186 44.941 45.100 0.044 0.000 0.900 131 G HN 0.257 nan 8.290 nan 0.000 0.621 132 T N 1.116 115.692 114.554 0.037 0.000 2.665 132 T HA 0.087 4.436 4.350 -0.001 0.000 0.268 132 T C 1.220 175.956 174.700 0.059 0.000 1.035 132 T CA 1.720 63.846 62.100 0.043 0.000 1.151 132 T CB -0.391 68.499 68.868 0.037 0.000 0.862 132 T HN 0.758 nan 8.240 nan 0.000 0.438 133 A N 0.687 123.541 122.820 0.057 0.000 2.294 133 A HA 0.610 4.930 4.320 -0.001 0.000 0.330 133 A C -0.005 177.614 177.584 0.059 0.000 1.133 133 A CA -0.603 51.480 52.037 0.077 0.000 0.836 133 A CB 0.882 19.923 19.000 0.067 0.000 1.190 133 A HN 0.200 nan 8.150 nan 0.000 0.492 134 T N 2.032 116.644 114.554 0.096 0.000 2.744 134 T HA 0.545 4.895 4.350 -0.001 0.000 0.291 134 T C 0.222 174.854 174.700 -0.114 0.000 0.957 134 T CA -0.007 62.066 62.100 -0.045 0.000 1.002 134 T CB 0.537 69.466 68.868 0.101 0.000 0.919 134 T HN 0.873 nan 8.240 nan 0.000 0.468 135 T N 0.810 115.206 114.554 -0.262 0.000 2.918 135 T HA 0.688 5.037 4.350 -0.001 0.000 0.286 135 T C -1.250 173.229 174.700 -0.368 0.000 1.026 135 T CA -0.833 61.183 62.100 -0.140 0.000 1.031 135 T CB 0.957 69.790 68.868 -0.058 0.000 1.046 135 T HN 0.420 nan 8.240 nan 0.000 0.479 136 Y N -0.135 120.117 120.300 -0.080 0.000 2.332 136 Y HA 0.527 5.077 4.550 -0.001 0.000 0.326 136 Y C 0.030 175.896 175.900 -0.057 0.000 0.978 136 Y CA -1.253 56.799 58.100 -0.080 0.000 1.205 136 Y CB 1.061 39.478 38.460 -0.070 0.000 1.131 136 Y HN 0.853 nan 8.280 nan 0.000 0.462 137 C N 2.984 122.320 119.300 0.061 0.000 2.366 137 C HA 0.477 4.936 4.460 -0.001 0.000 0.345 137 C C -0.606 174.371 174.990 -0.021 0.000 1.209 137 C CA -0.990 58.003 59.018 -0.042 0.000 2.050 137 C CB 0.338 28.089 27.740 0.019 0.000 2.359 137 C HN 0.742 nan 8.230 nan 0.000 0.527 138 Y N 2.428 122.556 120.300 -0.287 0.000 2.328 138 Y HA 0.719 5.268 4.550 -0.001 0.000 0.336 138 Y C -0.812 174.943 175.900 -0.242 0.000 0.960 138 Y CA -1.169 56.816 58.100 -0.191 0.000 1.134 138 Y CB 0.444 38.824 38.460 -0.134 0.000 1.166 138 Y HN 0.602 nan 8.280 nan 0.000 0.464 139 I N 7.256 127.403 120.570 -0.704 0.000 2.339 139 I HA 0.244 4.414 4.170 -0.001 0.000 0.290 139 I C -0.009 175.537 176.117 -0.952 0.000 0.994 139 I CA -0.497 60.452 61.300 -0.585 0.000 1.191 139 I CB 0.883 38.754 38.000 -0.215 0.000 1.343 139 I HN 0.732 nan 8.210 nan 0.000 0.458 140 N N 6.284 124.531 118.700 -0.754 0.000 2.322 140 N HA 0.011 4.751 4.740 -0.001 0.000 0.270 140 N C 0.818 176.166 175.510 -0.270 0.000 1.286 140 N CA -0.193 52.546 53.050 -0.519 0.000 0.948 140 N CB 0.391 38.752 38.487 -0.210 0.000 1.164 140 N HN 0.599 nan 8.380 nan 0.000 0.551 141 E N -0.789 119.319 120.200 -0.154 0.000 2.478 141 E HA -0.139 4.210 4.350 -0.001 0.000 0.198 141 E C -0.115 176.401 176.600 -0.139 0.000 1.046 141 E CA 0.966 57.304 56.400 -0.104 0.000 0.870 141 E CB -0.441 29.233 29.700 -0.044 0.000 0.818 141 E HN 0.817 nan 8.360 nan 0.000 0.527 142 E N 1.248 121.293 120.200 -0.260 0.000 2.465 142 E HA 0.113 4.462 4.350 -0.001 0.000 0.195 142 E C -0.346 176.116 176.600 -0.230 0.000 1.028 142 E CA -0.225 55.980 56.400 -0.325 0.000 0.899 142 E CB 0.060 29.371 29.700 -0.649 0.000 1.032 142 E HN 0.175 nan 8.360 nan 0.000 0.468 143 K N 0.434 120.753 120.400 -0.136 0.000 3.291 143 K HA -0.179 4.140 4.320 -0.001 0.000 0.290 143 K C -0.702 175.989 176.600 0.151 0.000 1.235 143 K CA 0.522 56.812 56.287 0.005 0.000 0.848 143 K CB -2.221 30.311 32.500 0.054 0.000 1.295 143 K HN 0.470 nan 8.250 nan 0.000 0.497 144 H N -0.251 118.796 119.070 -0.039 0.000 2.502 144 H HA 0.190 4.745 4.556 -0.001 0.000 0.327 144 H C -0.418 174.900 175.328 -0.017 0.000 1.099 144 H CA -0.962 55.086 56.048 0.001 0.000 1.323 144 H CB 0.788 30.556 29.762 0.009 0.000 1.450 144 H HN 0.139 nan 8.280 nan 0.000 0.502 145 Y N 3.983 124.322 120.300 0.065 0.000 2.486 145 Y HA -0.010 4.540 4.550 -0.001 0.000 0.348 145 Y C 0.479 176.411 175.900 0.053 0.000 1.000 145 Y CA -0.544 57.556 58.100 0.001 0.000 1.253 145 Y CB 0.501 38.948 38.460 -0.020 0.000 1.140 145 Y HN 0.641 nan 8.280 nan 0.000 0.526 146 M N 4.305 123.737 119.600 -0.279 0.000 2.501 146 M HA 0.301 4.780 4.480 -0.001 0.000 0.261 146 M C 1.045 177.362 176.300 0.029 0.000 1.129 146 M CA 0.965 56.258 55.300 -0.013 0.000 1.126 146 M CB -0.739 31.923 32.600 0.104 0.000 1.359 146 M HN 0.900 nan 8.290 nan 0.000 0.471 147 G N -0.761 107.798 108.800 -0.401 0.000 2.297 147 G HA2 0.314 4.273 3.960 -0.001 0.000 0.209 147 G HA3 0.314 4.273 3.960 -0.001 0.000 0.209 147 G C -0.261 174.492 174.900 -0.245 0.000 1.267 147 G CA -0.216 44.731 45.100 -0.255 0.000 1.127 147 G HN 0.737 nan 8.290 nan 0.000 0.498 148 G N -2.623 106.164 108.800 -0.021 0.000 2.566 148 G HA2 0.612 4.572 3.960 -0.001 0.000 0.138 148 G HA3 0.612 4.572 3.960 -0.001 0.000 0.138 148 G C -1.526 173.412 174.900 0.063 0.000 1.133 148 G CA 1.003 46.112 45.100 0.015 0.000 1.037 148 G HN 1.915 nan 8.290 nan 0.000 0.491 149 V N 0.636 120.610 119.914 0.101 0.000 2.888 149 V HA 0.682 4.802 4.120 -0.001 0.000 0.309 149 V C -0.819 175.393 176.094 0.197 0.000 1.114 149 V CA -0.475 61.878 62.300 0.089 0.000 0.940 149 V CB 1.819 33.589 31.823 -0.089 0.000 1.021 149 V HN 0.698 nan 8.190 nan 0.000 0.426 150 I N 3.347 124.003 120.570 0.144 0.000 2.498 150 I HA 0.718 4.888 4.170 -0.001 0.000 0.290 150 I C -0.021 176.180 176.117 0.140 0.000 1.032 150 I CA -0.304 61.087 61.300 0.152 0.000 1.073 150 I CB 2.472 40.538 38.000 0.109 0.000 1.251 150 I HN 0.819 nan 8.210 nan 0.000 0.426 151 T N 2.448 117.107 114.554 0.175 0.000 2.901 151 T HA 0.618 4.967 4.350 -0.001 0.000 0.293 151 T C -2.929 171.869 174.700 0.163 0.000 1.084 151 T CA -2.509 59.680 62.100 0.149 0.000 1.008 151 T CB 1.940 70.903 68.868 0.158 0.000 1.170 151 T HN 0.108 nan 8.240 nan 0.000 0.509 152 P HA 0.297 nan 4.420 nan 0.000 0.266 152 P C 0.516 177.985 177.300 0.281 0.000 1.195 152 P CA 0.148 63.353 63.100 0.175 0.000 0.768 152 P CB 0.081 31.871 31.700 0.149 0.000 0.838 153 G N 2.137 111.058 108.800 0.202 0.000 2.606 153 G HA2 0.128 4.088 3.960 -0.001 0.000 0.252 153 G HA3 0.128 4.088 3.960 -0.001 0.000 0.252 153 G C 1.139 176.095 174.900 0.093 0.000 1.206 153 G CA -0.609 44.595 45.100 0.174 0.000 0.861 153 G HN 0.433 nan 8.290 nan 0.000 0.561 154 I N 0.640 121.102 120.570 -0.179 0.000 2.118 154 I HA -0.247 3.922 4.170 -0.001 0.000 0.241 154 I C 2.743 178.802 176.117 -0.097 0.000 1.070 154 I CA 1.244 62.305 61.300 -0.398 0.000 1.327 154 I CB -0.215 37.428 38.000 -0.596 0.000 1.034 154 I HN 0.357 nan 8.210 nan 0.000 0.405 155 M N -0.051 119.517 119.600 -0.053 0.000 2.117 155 M HA -0.160 4.319 4.480 -0.001 0.000 0.262 155 M C 2.464 178.792 176.300 0.048 0.000 1.065 155 M CA 1.865 57.168 55.300 0.004 0.000 1.114 155 M CB -0.931 31.668 32.600 -0.002 0.000 1.361 155 M HN 0.249 nan 8.290 nan 0.000 0.408 156 I N 0.193 120.796 120.570 0.055 0.000 2.315 156 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 156 I C 2.652 178.821 176.117 0.086 0.000 1.117 156 I CA 1.491 62.833 61.300 0.070 0.000 1.404 156 I CB -0.222 37.821 38.000 0.072 0.000 1.071 156 I HN 0.372 nan 8.210 nan 0.000 0.419 157 S N 1.014 116.780 115.700 0.109 0.000 2.371 157 S HA -0.066 4.404 4.470 -0.001 0.000 0.224 157 S C 2.230 176.885 174.600 0.093 0.000 1.029 157 S CA 0.773 59.045 58.200 0.120 0.000 0.978 157 S CB -0.285 63.036 63.200 0.202 0.000 0.833 157 S HN 0.356 nan 8.310 nan 0.000 0.466 158 A N 1.394 124.277 122.820 0.105 0.000 1.969 158 A HA -0.015 4.304 4.320 -0.001 0.000 0.218 158 A C 2.097 179.815 177.584 0.223 0.000 1.169 158 A CA 1.462 53.590 52.037 0.151 0.000 0.635 158 A CB -0.647 18.477 19.000 0.206 0.000 0.810 158 A HN 0.711 nan 8.150 nan 0.000 0.445 159 E N -0.291 120.004 120.200 0.157 0.000 2.046 159 E HA -0.034 4.315 4.350 -0.001 0.000 0.190 159 E C 2.273 178.936 176.600 0.105 0.000 0.982 159 E CA 0.825 57.311 56.400 0.142 0.000 0.800 159 E CB -0.289 29.466 29.700 0.092 0.000 0.756 159 E HN 0.578 nan 8.360 nan 0.000 0.449 160 A N 0.731 123.594 122.820 0.072 0.000 2.084 160 A HA -0.181 4.139 4.320 -0.001 0.000 0.221 160 A C 1.977 179.573 177.584 0.020 0.000 1.161 160 A CA 1.036 53.100 52.037 0.046 0.000 0.653 160 A CB -0.264 18.762 19.000 0.043 0.000 0.802 160 A HN 0.160 nan 8.150 nan 0.000 0.457 161 L N -2.475 118.744 121.223 -0.006 0.000 2.194 161 L HA 0.169 4.508 4.340 -0.001 0.000 0.197 161 L C 2.047 178.862 176.870 -0.092 0.000 1.106 161 L CA 1.466 56.246 54.840 -0.099 0.000 0.785 161 L CB -0.864 41.058 42.059 -0.227 0.000 0.960 161 L HN 0.377 nan 8.230 nan 0.000 0.465 162 Y N 0.488 120.799 120.300 0.018 0.000 2.556 162 Y HA -0.107 4.442 4.550 -0.001 0.000 0.290 162 Y C 1.996 177.904 175.900 0.013 0.000 1.149 162 Y CA 0.539 58.647 58.100 0.014 0.000 1.329 162 Y CB -1.191 37.274 38.460 0.009 0.000 0.975 162 Y HN 0.309 nan 8.280 nan 0.000 0.561 172 E N 6.315 126.412 120.200 -0.172 0.000 2.133 172 E HA 0.448 4.798 4.350 -0.001 0.000 0.274 172 E C -0.496 176.051 176.600 -0.088 0.000 0.930 172 E CA -0.846 55.489 56.400 -0.109 0.000 0.770 172 E CB 1.384 31.031 29.700 -0.090 0.000 1.104 172 E HN 0.374 nan 8.360 nan 0.000 0.403 173 I N 5.036 125.564 120.570 -0.071 0.000 2.455 173 I HA 0.045 4.214 4.170 -0.001 0.000 0.303 173 I C 0.055 176.128 176.117 -0.073 0.000 1.180 173 I CA 0.306 61.571 61.300 -0.059 0.000 1.469 173 I CB -1.189 36.754 38.000 -0.094 0.000 1.480 173 I HN 0.357 nan 8.210 nan 0.000 0.669 174 T N 4.793 119.316 114.554 -0.052 0.000 2.907 174 T HA 0.244 4.594 4.350 -0.001 0.000 0.284 174 T C 0.320 174.977 174.700 -0.071 0.000 1.004 174 T CA -0.875 61.193 62.100 -0.054 0.000 1.063 174 T CB 2.131 70.980 68.868 -0.031 0.000 0.992 174 T HN 0.387 nan 8.240 nan 0.000 0.483 175 K N 3.633 123.990 120.400 -0.073 0.000 2.349 175 K HA 0.204 4.524 4.320 -0.001 0.000 0.289 175 K C -2.129 174.471 176.600 -0.000 0.000 1.064 175 K CA -1.486 54.758 56.287 -0.071 0.000 0.947 175 K CB 0.220 32.697 32.500 -0.038 0.000 1.007 175 K HN 0.332 nan 8.250 nan 0.000 0.478 176 P HA 0.040 nan 4.420 nan 0.000 0.276 176 P C 0.177 177.534 177.300 0.095 0.000 1.261 176 P CA -0.457 62.686 63.100 0.072 0.000 0.800 176 P CB 1.174 32.934 31.700 0.100 0.000 1.066 177 S N -0.832 114.911 115.700 0.071 0.000 2.453 177 S HA 0.016 4.486 4.470 -0.001 0.000 0.231 177 S C 0.740 175.381 174.600 0.067 0.000 1.005 177 S CA 0.496 58.732 58.200 0.061 0.000 0.949 177 S CB -0.762 62.462 63.200 0.040 0.000 0.774 177 S HN 0.669 nan 8.310 nan 0.000 0.510 178 S N -0.700 115.049 115.700 0.081 0.000 2.556 178 S HA 0.606 5.076 4.470 -0.001 0.000 0.271 178 S C 0.646 175.306 174.600 0.100 0.000 1.135 178 S CA -0.524 57.714 58.200 0.064 0.000 0.858 178 S CB 1.555 64.774 63.200 0.032 0.000 1.114 178 S HN -0.043 nan 8.310 nan 0.000 0.468 179 V N 0.783 120.711 119.914 0.024 0.000 2.255 179 V HA -0.082 4.037 4.120 -0.001 0.000 0.247 179 V C 1.169 177.290 176.094 0.045 0.000 1.051 179 V CA 1.470 63.768 62.300 -0.004 0.000 1.018 179 V CB -0.604 31.093 31.823 -0.210 0.000 0.641 179 V HN 0.755 nan 8.190 nan 0.000 0.445 180 V N 1.873 121.794 119.914 0.012 0.000 2.381 180 V HA 0.374 4.493 4.120 -0.001 0.000 0.257 180 V C 0.998 177.112 176.094 0.033 0.000 1.057 180 V CA 0.162 62.474 62.300 0.019 0.000 1.013 180 V CB -0.100 31.725 31.823 0.003 0.000 1.069 180 V HN 0.429 nan 8.190 nan 0.000 0.484 181 G N 4.090 112.916 108.800 0.044 0.000 2.354 181 G HA2 0.162 4.121 3.960 -0.001 0.000 0.266 181 G HA3 0.162 4.121 3.960 -0.001 0.000 0.266 181 G C 0.666 175.586 174.900 0.032 0.000 1.242 181 G CA -0.479 44.648 45.100 0.046 0.000 0.923 181 G HN 0.814 nan 8.290 nan 0.000 0.476 182 K N 0.897 121.315 120.400 0.030 0.000 2.555 182 K HA -0.001 4.318 4.320 -0.001 0.000 0.193 182 K C 0.442 177.056 176.600 0.023 0.000 1.032 182 K CA 0.671 56.972 56.287 0.023 0.000 1.004 182 K CB -0.046 32.467 32.500 0.021 0.000 0.804 182 K HN 0.822 nan 8.250 nan 0.000 0.496 183 N N -3.577 115.140 118.700 0.028 0.000 2.859 183 N HA 0.083 4.823 4.740 -0.001 0.000 0.250 183 N C 0.184 175.715 175.510 0.034 0.000 1.341 183 N CA -0.724 52.343 53.050 0.029 0.000 0.881 183 N CB 0.951 39.456 38.487 0.029 0.000 1.516 183 N HN -0.309 nan 8.380 nan 0.000 0.503 184 T N -0.300 114.273 114.554 0.033 0.000 2.635 184 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 184 T C 1.658 176.389 174.700 0.051 0.000 1.040 184 T CA 1.832 63.952 62.100 0.034 0.000 1.156 184 T CB -0.385 68.503 68.868 0.034 0.000 0.863 184 T HN 0.355 nan 8.240 nan 0.000 0.430 185 V N 1.290 121.249 119.914 0.076 0.000 2.282 185 V HA -0.222 3.898 4.120 -0.001 0.000 0.249 185 V C 2.827 178.984 176.094 0.106 0.000 1.057 185 V CA 2.099 64.471 62.300 0.121 0.000 1.032 185 V CB -0.851 31.035 31.823 0.105 0.000 0.645 185 V HN 0.470 nan 8.190 nan 0.000 0.447 186 S N -0.508 115.236 115.700 0.074 0.000 2.370 186 S HA -0.217 4.253 4.470 -0.001 0.000 0.226 186 S C 2.157 176.798 174.600 0.068 0.000 1.033 186 S CA 1.497 59.738 58.200 0.069 0.000 1.011 186 S CB -0.465 62.769 63.200 0.057 0.000 0.852 186 S HN 0.683 nan 8.310 nan 0.000 0.457 187 A N 0.951 123.801 122.820 0.051 0.000 1.902 187 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 187 A C 2.137 179.734 177.584 0.021 0.000 1.181 187 A CA 1.462 53.522 52.037 0.038 0.000 0.623 187 A CB -0.525 18.488 19.000 0.021 0.000 0.818 187 A HN 0.493 nan 8.150 nan 0.000 0.443 188 M N -1.148 118.448 119.600 -0.006 0.000 2.200 188 M HA -0.177 4.302 4.480 -0.001 0.000 0.265 188 M C 2.454 178.740 176.300 -0.023 0.000 1.066 188 M CA 1.349 56.592 55.300 -0.094 0.000 1.127 188 M CB -0.268 32.170 32.600 -0.270 0.000 1.379 188 M HN 0.512 nan 8.290 nan 0.000 0.420 189 Q N -0.863 118.983 119.800 0.076 0.000 2.020 189 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 189 Q C 2.210 178.216 176.000 0.009 0.000 0.982 189 Q CA 1.907 57.759 55.803 0.083 0.000 0.838 189 Q CB -0.305 28.481 28.738 0.080 0.000 0.899 189 Q HN 0.411 nan 8.270 nan 0.000 0.423 190 S N -0.101 115.636 115.700 0.062 0.000 2.372 190 S HA -0.210 4.259 4.470 -0.001 0.000 0.227 190 S C 1.904 176.587 174.600 0.139 0.000 1.044 190 S CA 1.591 59.893 58.200 0.169 0.000 1.050 190 S CB -0.707 62.638 63.200 0.240 0.000 0.901 190 S HN 0.600 nan 8.310 nan 0.000 0.447 191 G N 1.661 110.509 108.800 0.079 0.000 2.421 191 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.216 191 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.216 191 G C 1.393 176.330 174.900 0.062 0.000 1.171 191 G CA 0.971 46.109 45.100 0.064 0.000 0.775 191 G HN 0.486 nan 8.290 nan 0.000 0.543 192 I N 0.288 120.876 120.570 0.030 0.000 2.163 192 I HA -0.044 4.126 4.170 -0.001 0.000 0.240 192 I C 2.635 178.791 176.117 0.065 0.000 1.081 192 I CA 0.716 62.056 61.300 0.067 0.000 1.353 192 I CB -1.123 36.910 38.000 0.055 0.000 1.054 192 I HN 0.140 nan 8.210 nan 0.000 0.407 193 L N 0.490 121.671 121.223 -0.070 0.000 1.973 193 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 193 L C 2.518 179.310 176.870 -0.130 0.000 1.073 193 L CA 2.036 56.755 54.840 -0.203 0.000 0.746 193 L CB -1.225 40.542 42.059 -0.487 0.000 0.891 193 L HN 0.123 nan 8.230 nan 0.000 0.433 194 Y N -0.011 120.330 120.300 0.069 0.000 2.293 194 Y HA 0.039 4.588 4.550 -0.001 0.000 0.291 194 Y C 2.484 178.421 175.900 0.062 0.000 1.137 194 Y CA 0.860 58.994 58.100 0.057 0.000 1.202 194 Y CB -1.426 37.055 38.460 0.035 0.000 0.990 194 Y HN 0.266 nan 8.280 nan 0.000 0.537 195 G N -1.284 107.630 108.800 0.189 0.000 2.418 195 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 195 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 195 G C 1.557 176.507 174.900 0.083 0.000 1.158 195 G CA 0.797 45.965 45.100 0.113 0.000 0.771 195 G HN 0.409 nan 8.290 nan 0.000 0.545 196 Y N 0.581 120.923 120.300 0.070 0.000 2.184 196 Y HA -0.072 4.477 4.550 -0.001 0.000 0.290 196 Y C 3.057 179.031 175.900 0.123 0.000 1.129 196 Y CA 1.165 59.321 58.100 0.093 0.000 1.144 196 Y CB -0.101 38.394 38.460 0.058 0.000 0.995 196 Y HN 0.043 nan 8.280 nan 0.000 0.513 197 V N -0.513 119.549 119.914 0.246 0.000 2.282 197 V HA -0.356 3.764 4.120 -0.001 0.000 0.249 197 V C 2.498 178.678 176.094 0.143 0.000 1.057 197 V CA 2.082 64.499 62.300 0.196 0.000 1.032 197 V CB -1.531 30.405 31.823 0.190 0.000 0.645 197 V HN 0.614 nan 8.190 nan 0.000 0.447 198 G N -1.426 107.441 108.800 0.111 0.000 2.418 198 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.217 198 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.217 198 G C 1.515 176.424 174.900 0.015 0.000 1.158 198 G CA 0.971 46.106 45.100 0.058 0.000 0.771 198 G HN 0.554 nan 8.290 nan 0.000 0.545 199 Q N -0.007 119.776 119.800 -0.028 0.000 2.030 199 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 199 Q C 2.673 178.665 176.000 -0.013 0.000 0.986 199 Q CA 2.225 57.972 55.803 -0.093 0.000 0.843 199 Q CB -0.256 28.316 28.738 -0.278 0.000 0.904 199 Q HN 0.295 nan 8.270 nan 0.000 0.420 200 V N 1.112 121.106 119.914 0.132 0.000 2.261 200 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 200 V C 2.107 178.294 176.094 0.156 0.000 1.047 200 V CA 2.337 64.812 62.300 0.292 0.000 1.015 200 V CB -0.759 31.327 31.823 0.439 0.000 0.642 200 V HN 0.436 nan 8.190 nan 0.000 0.446 201 E N 0.329 120.595 120.200 0.110 0.000 2.097 201 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 201 E C 2.296 178.899 176.600 0.006 0.000 1.000 201 E CA 1.408 57.844 56.400 0.060 0.000 0.804 201 E CB -0.494 29.238 29.700 0.054 0.000 0.740 201 E HN 0.668 nan 8.360 nan 0.000 0.454 202 G N 0.900 109.685 108.800 -0.024 0.000 2.394 202 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.214 202 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.214 202 G C 1.592 176.425 174.900 -0.111 0.000 1.176 202 G CA 0.400 45.463 45.100 -0.061 0.000 0.786 202 G HN 0.097 nan 8.290 nan 0.000 0.533 203 I N 0.431 120.891 120.570 -0.183 0.000 2.179 203 I HA -0.157 4.013 4.170 -0.001 0.000 0.242 203 I C 2.786 178.762 176.117 -0.235 0.000 1.088 203 I CA 0.543 61.653 61.300 -0.318 0.000 1.357 203 I CB -0.263 37.312 38.000 -0.707 0.000 1.051 203 I HN 0.013 nan 8.210 nan 0.000 0.409 204 V N 0.973 120.812 119.914 -0.125 0.000 2.343 204 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 204 V C 2.413 178.477 176.094 -0.051 0.000 1.051 204 V CA 1.848 64.129 62.300 -0.030 0.000 1.036 204 V CB -0.702 31.164 31.823 0.073 0.000 0.654 204 V HN 0.395 nan 8.190 nan 0.000 0.451 205 K N -0.241 120.130 120.400 -0.048 0.000 2.097 205 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 205 K C 2.376 178.931 176.600 -0.075 0.000 1.049 205 K CA 1.387 57.645 56.287 -0.049 0.000 0.933 205 K CB -0.256 32.223 32.500 -0.036 0.000 0.717 205 K HN 0.399 nan 8.250 nan 0.000 0.442 206 R N 0.412 120.854 120.500 -0.097 0.000 2.075 206 R HA -0.019 4.321 4.340 -0.001 0.000 0.232 206 R C 2.372 178.588 176.300 -0.141 0.000 1.126 206 R CA 1.426 57.459 56.100 -0.111 0.000 0.963 206 R CB -0.194 30.034 30.300 -0.120 0.000 0.858 206 R HN 0.204 nan 8.270 nan 0.000 0.435 207 M N 0.419 119.921 119.600 -0.163 0.000 2.132 207 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 207 M C 2.074 178.216 176.300 -0.263 0.000 1.065 207 M CA 1.673 56.836 55.300 -0.228 0.000 1.122 207 M CB -0.174 32.313 32.600 -0.188 0.000 1.365 207 M HN 0.013 nan 8.290 nan 0.000 0.411 208 K N 0.407 120.711 120.400 -0.160 0.000 2.057 208 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 208 K C 1.795 178.323 176.600 -0.119 0.000 1.049 208 K CA 1.496 57.710 56.287 -0.122 0.000 0.931 208 K CB -0.299 32.167 32.500 -0.056 0.000 0.714 208 K HN 0.448 nan 8.250 nan 0.000 0.440 209 E N 0.948 121.085 120.200 -0.105 0.000 2.097 209 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 209 E C 1.742 178.278 176.600 -0.107 0.000 1.000 209 E CA 1.317 57.664 56.400 -0.089 0.000 0.804 209 E CB -0.009 29.645 29.700 -0.077 0.000 0.740 209 E HN 0.368 nan 8.360 nan 0.000 0.454 210 E N 0.185 120.291 120.200 -0.157 0.000 2.427 210 E HA 0.046 4.395 4.350 -0.001 0.000 0.196 210 E C 0.217 176.704 176.600 -0.188 0.000 1.028 210 E CA -0.057 56.244 56.400 -0.165 0.000 0.864 210 E CB 0.262 29.845 29.700 -0.196 0.000 0.813 210 E HN 0.102 nan 8.360 nan 0.000 0.514 211 A N 1.706 124.394 122.820 -0.220 0.000 2.363 211 A HA 0.088 4.407 4.320 -0.001 0.000 0.270 211 A C 1.114 178.686 177.584 -0.022 0.000 1.121 211 A CA -0.304 51.640 52.037 -0.155 0.000 0.800 211 A CB 0.932 19.835 19.000 -0.162 0.000 1.052 211 A HN -0.023 nan 8.150 nan 0.000 0.493 212 K N 1.150 121.575 120.400 0.042 0.000 2.001 212 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 212 K C 0.902 177.523 176.600 0.035 0.000 1.048 212 K CA 1.388 57.696 56.287 0.035 0.000 0.932 212 K CB -0.025 32.501 32.500 0.043 0.000 0.715 212 K HN 0.832 nan 8.250 nan 0.000 0.437 213 Q N 0.856 120.691 119.800 0.059 0.000 2.226 213 Q HA 0.057 4.396 4.340 -0.001 0.000 0.256 213 Q C -1.207 174.830 176.000 0.061 0.000 0.962 213 Q CA -0.444 55.388 55.803 0.047 0.000 0.887 213 Q CB 1.573 30.336 28.738 0.041 0.000 1.282 213 Q HN 0.130 nan 8.270 nan 0.000 0.449 214 E N 4.326 124.551 120.200 0.042 0.000 2.166 214 E HA 0.187 4.537 4.350 -0.001 0.000 0.279 214 E C -2.144 174.491 176.600 0.059 0.000 1.095 214 E CA -1.724 54.700 56.400 0.040 0.000 0.888 214 E CB 0.689 30.402 29.700 0.023 0.000 1.041 214 E HN 0.356 nan 8.360 nan 0.000 0.414 215 P HA 0.140 nan 4.420 nan 0.000 0.282 215 P C -0.772 176.565 177.300 0.063 0.000 1.249 215 P CA -0.450 62.711 63.100 0.101 0.000 0.806 215 P CB 0.985 32.802 31.700 0.196 0.000 0.984 216 K N 1.507 121.936 120.400 0.048 0.000 2.382 216 K HA 0.210 4.530 4.320 -0.001 0.000 0.275 216 K C -0.778 175.829 176.600 0.010 0.000 1.009 216 K CA -0.292 56.009 56.287 0.023 0.000 0.970 216 K CB 0.339 32.852 32.500 0.021 0.000 0.934 216 K HN 0.213 nan 8.250 nan 0.000 0.479 217 V N 6.719 126.626 119.914 -0.010 0.000 2.347 217 V HA 0.320 4.439 4.120 -0.001 0.000 0.280 217 V C 0.121 176.168 176.094 -0.078 0.000 1.021 217 V CA -0.763 61.529 62.300 -0.013 0.000 0.847 217 V CB 0.704 32.540 31.823 0.022 0.000 0.990 217 V HN 0.650 nan 8.190 nan 0.000 0.444 218 I N 2.279 122.779 120.570 -0.117 0.000 2.562 218 I HA 1.035 5.204 4.170 -0.001 0.000 0.301 218 I C -0.160 175.888 176.117 -0.115 0.000 1.003 218 I CA -0.659 60.523 61.300 -0.196 0.000 1.127 218 I CB 2.126 39.886 38.000 -0.400 0.000 1.304 218 I HN 0.576 nan 8.210 nan 0.000 0.446 219 A N 3.612 126.382 122.820 -0.083 0.000 2.454 219 A HA 0.874 5.194 4.320 -0.001 0.000 0.302 219 A C -0.499 177.084 177.584 -0.002 0.000 1.079 219 A CA -0.539 51.488 52.037 -0.016 0.000 0.731 219 A CB 2.079 21.178 19.000 0.165 0.000 1.299 219 A HN 0.874 nan 8.150 nan 0.000 0.413 220 T N -0.860 113.706 114.554 0.020 0.000 2.681 220 T HA 0.783 5.133 4.350 -0.001 0.000 0.296 220 T C -0.198 174.555 174.700 0.088 0.000 1.157 220 T CA 0.812 62.918 62.100 0.010 0.000 1.025 220 T CB 1.361 70.213 68.868 -0.026 0.000 1.441 220 T HN 2.769 nan 8.240 nan 0.000 0.504 221 G N -0.585 108.230 108.800 0.024 0.000 2.650 221 G HA2 0.256 4.216 3.960 -0.001 0.000 0.686 221 G HA3 0.256 4.216 3.960 -0.001 0.000 0.686 221 G C 0.839 175.736 174.900 -0.005 0.000 1.205 221 G CA 0.012 45.142 45.100 0.049 0.000 0.781 221 G HN 1.385 nan 8.290 nan 0.000 0.648 222 G N -0.482 108.303 108.800 -0.025 0.000 2.505 222 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.220 222 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.220 222 G C 1.596 176.430 174.900 -0.111 0.000 1.145 222 G CA 1.504 46.566 45.100 -0.063 0.000 0.761 222 G HN 1.057 nan 8.290 nan 0.000 0.571 223 L N 0.589 121.719 121.223 -0.156 0.000 2.667 223 L HA 0.335 4.674 4.340 -0.001 0.000 0.232 223 L C 2.884 179.469 176.870 -0.476 0.000 1.138 223 L CA 0.182 54.849 54.840 -0.287 0.000 0.921 223 L CB 0.160 42.026 42.059 -0.321 0.000 1.180 223 L HN 0.251 nan 8.230 nan 0.000 0.487 224 A N 0.805 123.412 122.820 -0.354 0.000 1.948 224 A HA -0.282 4.038 4.320 -0.001 0.000 0.220 224 A C 2.363 179.805 177.584 -0.238 0.000 1.177 224 A CA 2.037 53.891 52.037 -0.305 0.000 0.636 224 A CB -0.265 18.765 19.000 0.050 0.000 0.815 224 A HN 0.340 nan 8.150 nan 0.000 0.449 225 K N -1.107 119.184 120.400 -0.182 0.000 2.057 225 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 225 K C 1.866 178.381 176.600 -0.140 0.000 1.050 225 K CA 1.249 57.457 56.287 -0.132 0.000 0.935 225 K CB -0.283 32.151 32.500 -0.109 0.000 0.715 225 K HN 0.333 nan 8.250 nan 0.000 0.439 226 L N 1.274 122.386 121.223 -0.184 0.000 2.012 226 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 226 L C 1.839 178.610 176.870 -0.165 0.000 1.073 226 L CA 1.681 56.418 54.840 -0.172 0.000 0.748 226 L CB -0.514 41.419 42.059 -0.210 0.000 0.891 226 L HN 0.215 nan 8.230 nan 0.000 0.431 227 I N -0.533 119.888 120.570 -0.248 0.000 2.179 227 I HA -0.227 3.943 4.170 -0.001 0.000 0.242 227 I C 2.719 178.801 176.117 -0.058 0.000 1.088 227 I CA 1.698 62.897 61.300 -0.170 0.000 1.357 227 I CB -1.887 35.941 38.000 -0.288 0.000 1.051 227 I HN 0.503 nan 8.210 nan 0.000 0.409 228 S N 0.571 116.234 115.700 -0.062 0.000 2.402 228 S HA -0.163 4.306 4.470 -0.001 0.000 0.229 228 S C 1.754 176.349 174.600 -0.008 0.000 1.021 228 S CA 0.957 59.152 58.200 -0.010 0.000 0.974 228 S CB -0.550 62.645 63.200 -0.008 0.000 0.800 228 S HN 0.493 nan 8.310 nan 0.000 0.484 229 E N 0.874 121.058 120.200 -0.027 0.000 2.160 229 E HA -0.111 4.239 4.350 -0.001 0.000 0.195 229 E C 1.723 178.329 176.600 0.011 0.000 0.991 229 E CA 1.252 57.644 56.400 -0.013 0.000 0.810 229 E CB -0.024 29.660 29.700 -0.027 0.000 0.742 229 E HN 0.585 nan 8.360 nan 0.000 0.466 230 E N -0.023 120.188 120.200 0.019 0.000 2.474 230 E HA 0.049 4.398 4.350 -0.001 0.000 0.194 230 E C 0.198 176.842 176.600 0.073 0.000 1.041 230 E CA 0.238 56.676 56.400 0.063 0.000 0.874 230 E CB 0.742 30.493 29.700 0.085 0.000 0.914 230 E HN 0.121 nan 8.360 nan 0.000 0.498 231 S N -0.579 115.154 115.700 0.055 0.000 2.596 231 S HA 0.407 4.876 4.470 -0.001 0.000 0.270 231 S C 0.189 174.816 174.600 0.046 0.000 1.155 231 S CA -0.864 57.371 58.200 0.059 0.000 0.827 231 S CB 1.286 64.534 63.200 0.080 0.000 1.130 231 S HN -0.168 nan 8.310 nan 0.000 0.467 232 N N 0.183 118.908 118.700 0.041 0.000 2.236 232 N HA 0.090 4.829 4.740 -0.001 0.000 0.196 232 N C 1.390 176.922 175.510 0.037 0.000 1.114 232 N CA 0.176 53.245 53.050 0.033 0.000 0.859 232 N CB 0.520 39.022 38.487 0.025 0.000 0.982 232 N HN 0.438 nan 8.380 nan 0.000 0.493 233 V N 0.993 120.938 119.914 0.052 0.000 2.594 233 V HA -0.044 4.076 4.120 -0.001 0.000 0.253 233 V C 0.771 176.901 176.094 0.060 0.000 1.069 233 V CA 1.071 63.407 62.300 0.059 0.000 1.082 233 V CB -0.030 31.840 31.823 0.078 0.000 0.680 233 V HN 0.119 nan 8.190 nan 0.000 0.469 234 I N 0.639 121.247 120.570 0.062 0.000 2.325 234 I HA 0.203 4.373 4.170 -0.001 0.000 0.291 234 I C 0.902 177.026 176.117 0.012 0.000 1.019 234 I CA -0.308 61.019 61.300 0.045 0.000 1.302 234 I CB 1.227 39.269 38.000 0.070 0.000 1.401 234 I HN 0.131 nan 8.210 nan 0.000 0.485 235 D N 4.783 125.175 120.400 -0.012 0.000 2.110 235 D HA 0.022 4.662 4.640 -0.001 0.000 0.202 235 D C 0.344 176.618 176.300 -0.044 0.000 0.975 235 D CA 1.513 55.499 54.000 -0.024 0.000 0.839 235 D CB 0.406 41.188 40.800 -0.030 0.000 0.996 235 D HN 0.178 nan 8.370 nan 0.000 0.464 236 V N 1.402 121.256 119.914 -0.100 0.000 2.638 236 V HA 0.250 4.370 4.120 -0.001 0.000 0.306 236 V C -0.190 175.830 176.094 -0.125 0.000 1.052 236 V CA -0.807 61.418 62.300 -0.125 0.000 0.885 236 V CB 2.746 34.422 31.823 -0.246 0.000 0.999 236 V HN -0.220 nan 8.190 nan 0.000 0.424 237 V N 3.580 123.451 119.914 -0.072 0.000 2.383 237 V HA 0.400 4.519 4.120 -0.001 0.000 0.275 237 V C -0.305 175.745 176.094 -0.073 0.000 1.036 237 V CA -0.178 62.083 62.300 -0.066 0.000 0.889 237 V CB 1.519 33.309 31.823 -0.055 0.000 0.985 237 V HN 0.894 nan 8.190 nan 0.000 0.459 238 D N 7.076 127.429 120.400 -0.078 0.000 2.446 238 D HA 0.385 5.025 4.640 -0.001 0.000 0.251 238 D C -2.015 174.193 176.300 -0.154 0.000 1.137 238 D CA -1.949 52.027 54.000 -0.040 0.000 0.890 238 D CB 2.486 43.351 40.800 0.107 0.000 1.071 238 D HN 0.197 nan 8.370 nan 0.000 0.528 239 P HA 0.038 nan 4.420 nan 0.000 0.226 239 P C 0.300 177.158 177.300 -0.737 0.000 1.153 239 P CA 0.646 63.342 63.100 -0.673 0.000 0.777 239 P CB 0.027 31.075 31.700 -1.086 0.000 0.794 240 F N -2.549 117.382 119.950 -0.032 0.000 2.735 240 F HA 0.267 4.793 4.527 -0.001 0.000 0.304 240 F C 1.563 177.405 175.800 0.070 0.000 1.119 240 F CA -0.603 57.387 58.000 -0.016 0.000 1.280 240 F CB -0.871 38.091 39.000 -0.065 0.000 0.994 240 F HN -0.231 nan 8.300 nan 0.000 0.520 241 L N 0.401 121.724 121.223 0.167 0.000 2.013 241 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 241 L C 2.223 179.193 176.870 0.166 0.000 1.073 241 L CA 2.240 57.188 54.840 0.179 0.000 0.753 241 L CB -0.974 41.159 42.059 0.124 0.000 0.890 241 L HN 0.174 nan 8.230 nan 0.000 0.432 242 T N -0.283 114.350 114.554 0.132 0.000 2.777 242 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 242 T C 1.963 176.752 174.700 0.148 0.000 1.040 242 T CA 1.626 63.791 62.100 0.109 0.000 1.141 242 T CB -0.297 68.616 68.868 0.075 0.000 0.868 242 T HN 0.281 nan 8.240 nan 0.000 0.444 243 L N 0.497 121.854 121.223 0.223 0.000 2.042 243 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 243 L C 2.683 179.770 176.870 0.362 0.000 1.076 243 L CA 1.537 56.571 54.840 0.323 0.000 0.749 243 L CB -0.522 41.775 42.059 0.397 0.000 0.893 243 L HN 0.250 nan 8.230 nan 0.000 0.432 244 K N -0.037 120.582 120.400 0.366 0.000 2.057 244 K HA -0.099 4.220 4.320 -0.001 0.000 0.206 244 K C 2.170 178.839 176.600 0.114 0.000 1.050 244 K CA 1.221 57.670 56.287 0.270 0.000 0.935 244 K CB -0.468 32.208 32.500 0.292 0.000 0.715 244 K HN 0.385 nan 8.250 nan 0.000 0.439 245 G N 1.639 110.505 108.800 0.111 0.000 2.440 245 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 245 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 245 G C 1.496 176.394 174.900 -0.003 0.000 1.154 245 G CA 0.733 45.864 45.100 0.051 0.000 0.767 245 G HN 0.101 nan 8.290 nan 0.000 0.552 246 L N -1.189 120.037 121.223 0.005 0.000 2.056 246 L HA -0.028 4.311 4.340 -0.001 0.000 0.207 246 L C 2.554 179.365 176.870 -0.098 0.000 1.078 246 L CA 1.055 55.877 54.840 -0.030 0.000 0.749 246 L CB -0.512 41.548 42.059 0.001 0.000 0.901 246 L HN 0.272 nan 8.230 nan 0.000 0.433 247 Y N 0.627 120.722 120.300 -0.341 0.000 2.151 247 Y HA -0.330 4.220 4.550 -0.001 0.000 0.284 247 Y C 2.588 178.336 175.900 -0.252 0.000 1.166 247 Y CA 1.785 59.570 58.100 -0.526 0.000 1.163 247 Y CB -0.185 37.487 38.460 -1.314 0.000 0.974 247 Y HN 0.055 nan 8.280 nan 0.000 0.511 248 M N -0.720 118.759 119.600 -0.201 0.000 2.117 248 M HA -0.253 4.226 4.480 -0.001 0.000 0.262 248 M C 2.162 178.324 176.300 -0.231 0.000 1.065 248 M CA 1.613 56.785 55.300 -0.215 0.000 1.114 248 M CB -0.452 32.079 32.600 -0.114 0.000 1.361 248 M HN 0.301 nan 8.290 nan 0.000 0.408 249 L N -1.368 119.757 121.223 -0.164 0.000 2.083 249 L HA -0.243 4.096 4.340 -0.001 0.000 0.209 249 L C 2.586 179.353 176.870 -0.172 0.000 1.083 249 L CA 1.566 56.322 54.840 -0.140 0.000 0.752 249 L CB -0.931 41.073 42.059 -0.090 0.000 0.899 249 L HN 0.310 nan 8.230 nan 0.000 0.433 250 Y N 1.219 121.344 120.300 -0.290 0.000 2.097 250 Y HA -0.268 4.281 4.550 -0.001 0.000 0.282 250 Y C 2.697 178.408 175.900 -0.314 0.000 1.152 250 Y CA 1.690 59.617 58.100 -0.288 0.000 1.136 250 Y CB -0.029 38.234 38.460 -0.328 0.000 0.975 250 Y HN 0.110 nan 8.280 nan 0.000 0.498 251 E N 0.475 120.464 120.200 -0.352 0.000 2.058 251 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 251 E C 2.337 178.758 176.600 -0.298 0.000 0.997 251 E CA 1.549 57.742 56.400 -0.344 0.000 0.801 251 E CB -0.503 28.975 29.700 -0.369 0.000 0.746 251 E HN 0.533 nan 8.360 nan 0.000 0.450 252 R N 0.922 121.268 120.500 -0.256 0.000 2.091 252 R HA -0.071 4.269 4.340 -0.001 0.000 0.238 252 R C 1.393 177.564 176.300 -0.214 0.000 1.136 252 R CA 1.424 57.406 56.100 -0.197 0.000 0.959 252 R CB -0.062 30.142 30.300 -0.159 0.000 0.856 252 R HN 0.112 nan 8.270 nan 0.000 0.437 253 N N 0.167 118.703 118.700 -0.273 0.000 2.314 253 N HA 0.075 4.814 4.740 -0.001 0.000 0.200 253 N C -0.335 174.963 175.510 -0.354 0.000 1.135 253 N CA 0.167 53.057 53.050 -0.266 0.000 0.835 253 N CB 0.979 39.329 38.487 -0.228 0.000 0.989 253 N HN 0.223 nan 8.380 nan 0.000 0.478 254 A N 0.000 122.552 122.820 -0.446 0.000 2.254 254 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 254 A CA 0.000 51.764 52.037 -0.455 0.000 0.836 254 A CB 0.000 18.623 19.000 -0.628 0.000 0.831 254 A HN 0.000 nan 8.150 nan 0.000 0.486