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 1p2f_1_A DATA FIRST_RESID 3 DATA SEQUENCE WKIAVVDDDK NILKKVSEKL QQLGRVKTFL TGEDFLNDEE AFHVVVLDVX DATA SEQUENCE LPDYSGYEIC RXIKETRPET WVILLTLLSD DESVLKGFEA GADDYVTKPF DATA SEQUENCE NPEILLARVK RFLEREKKGL YDFGDLKIDA TGFTVFLKGK RIHLPKKEFE DATA SEQUENCE ILLFLAENAG KVVTREKLLE TFWEDPVSPR VVDTVIKRIR KAIEDDPNRP DATA SEQUENCE RYIKTIWGVG YXFTG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 W HA 0.000 nan 4.660 nan 0.000 0.303 3 W C 0.000 176.705 176.519 0.309 0.000 1.175 3 W CA 0.000 57.407 57.345 0.103 0.000 1.226 3 W CB 0.000 29.505 29.460 0.075 0.000 1.126 4 K N 3.393 124.332 120.400 0.898 0.000 2.307 4 K HA 0.702 5.023 4.320 0.001 0.000 0.263 4 K C -0.860 176.140 176.600 0.666 0.000 0.973 4 K CA -0.694 55.948 56.287 0.592 0.000 0.846 4 K CB 1.689 34.361 32.500 0.287 0.000 1.100 4 K HN 0.313 nan 8.250 nan 0.000 0.438 5 I N 2.165 123.069 120.570 0.557 0.000 2.465 5 I HA 0.412 4.582 4.170 0.001 0.000 0.291 5 I C -0.464 175.751 176.117 0.163 0.000 1.014 5 I CA -0.876 60.638 61.300 0.356 0.000 1.093 5 I CB 2.047 40.176 38.000 0.214 0.000 1.267 5 I HN 0.596 nan 8.210 nan 0.000 0.431 6 A N 6.040 128.737 122.820 -0.205 0.000 2.324 6 A HA 0.864 5.185 4.320 0.001 0.000 0.330 6 A C -0.845 176.623 177.584 -0.194 0.000 1.165 6 A CA -0.526 51.237 52.037 -0.458 0.000 0.813 6 A CB 1.441 19.745 19.000 -1.161 0.000 1.197 6 A HN 0.444 nan 8.150 nan 0.000 0.484 7 V N 2.632 122.520 119.914 -0.043 0.000 2.443 7 V HA 0.418 4.538 4.120 0.001 0.000 0.293 7 V C -0.696 175.413 176.094 0.024 0.000 1.021 7 V CA -0.484 61.793 62.300 -0.038 0.000 0.848 7 V CB 1.499 33.323 31.823 0.001 0.000 0.998 7 V HN 0.634 nan 8.190 nan 0.000 0.424 8 V N 4.025 123.879 119.914 -0.100 0.000 2.326 8 V HA 0.642 4.762 4.120 0.001 0.000 0.281 8 V C -0.627 175.438 176.094 -0.048 0.000 1.015 8 V CA -0.209 62.047 62.300 -0.073 0.000 0.823 8 V CB 1.386 33.011 31.823 -0.329 0.000 1.009 8 V HN 0.931 nan 8.190 nan 0.000 0.436 9 D N 3.039 123.447 120.400 0.014 0.000 2.836 9 D HA 0.115 4.755 4.640 0.001 0.000 0.215 9 D C 0.060 176.375 176.300 0.026 0.000 1.255 9 D CA -0.272 53.734 54.000 0.009 0.000 0.822 9 D CB 2.725 43.534 40.800 0.014 0.000 1.656 9 D HN 0.605 nan 8.370 nan 0.000 0.511 10 D N 1.301 121.714 120.400 0.021 0.000 2.348 10 D HA -0.131 4.510 4.640 0.001 0.000 0.216 10 D C 0.181 176.489 176.300 0.014 0.000 0.970 10 D CA 0.244 54.258 54.000 0.023 0.000 0.889 10 D CB 0.250 41.062 40.800 0.020 0.000 0.912 10 D HN 0.207 nan 8.370 nan 0.000 0.524 11 D N 1.471 121.875 120.400 0.008 0.000 2.422 11 D HA 0.002 4.642 4.640 0.001 0.000 0.227 11 D C 1.360 177.657 176.300 -0.005 0.000 1.190 11 D CA -0.247 53.752 54.000 -0.002 0.000 0.905 11 D CB 0.903 41.699 40.800 -0.008 0.000 1.034 11 D HN 0.254 nan 8.370 nan 0.000 0.507 12 K N 2.657 123.053 120.400 -0.006 0.000 2.360 12 K HA -0.217 4.103 4.320 0.001 0.000 0.201 12 K C 1.260 177.849 176.600 -0.019 0.000 1.046 12 K CA 0.813 57.095 56.287 -0.009 0.000 0.940 12 K CB 0.040 32.535 32.500 -0.008 0.000 0.748 12 K HN 0.139 nan 8.250 nan 0.000 0.465 13 N N 1.398 120.082 118.700 -0.026 0.000 2.250 13 N HA -0.024 4.716 4.740 0.001 0.000 0.181 13 N C 1.627 177.105 175.510 -0.052 0.000 1.017 13 N CA 0.712 53.738 53.050 -0.040 0.000 0.866 13 N CB 0.028 38.486 38.487 -0.048 0.000 0.985 13 N HN 0.207 nan 8.380 nan 0.000 0.429 14 I N 0.151 120.693 120.570 -0.048 0.000 2.286 14 I HA -0.205 3.965 4.170 0.001 0.000 0.245 14 I C 1.852 177.962 176.117 -0.011 0.000 1.104 14 I CA 0.657 61.927 61.300 -0.048 0.000 1.397 14 I CB -0.194 37.796 38.000 -0.016 0.000 1.072 14 I HN 0.213 nan 8.210 nan 0.000 0.417 15 L N 0.696 121.916 121.223 -0.005 0.000 2.042 15 L HA -0.259 4.081 4.340 0.001 0.000 0.210 15 L C 2.661 179.527 176.870 -0.006 0.000 1.076 15 L CA 1.582 56.421 54.840 -0.000 0.000 0.749 15 L CB -0.628 41.427 42.059 -0.007 0.000 0.893 15 L HN 0.259 nan 8.230 nan 0.000 0.432 16 K N 0.685 121.076 120.400 -0.016 0.000 2.001 16 K HA -0.188 4.133 4.320 0.001 0.000 0.208 16 K C 2.166 178.757 176.600 -0.015 0.000 1.048 16 K CA 1.379 57.657 56.287 -0.016 0.000 0.932 16 K CB 0.070 32.558 32.500 -0.021 0.000 0.715 16 K HN 0.179 nan 8.250 nan 0.000 0.437 17 K N 0.251 120.634 120.400 -0.029 0.000 2.057 17 K HA -0.106 4.214 4.320 0.001 0.000 0.207 17 K C 2.065 178.664 176.600 -0.003 0.000 1.049 17 K CA 1.474 57.741 56.287 -0.034 0.000 0.931 17 K CB -0.086 32.364 32.500 -0.084 0.000 0.714 17 K HN 0.001 nan 8.250 nan 0.000 0.440 18 V N 0.786 120.713 119.914 0.020 0.000 2.358 18 V HA -0.231 3.890 4.120 0.001 0.000 0.246 18 V C 2.428 178.549 176.094 0.044 0.000 1.047 18 V CA 1.905 64.246 62.300 0.068 0.000 1.035 18 V CB -0.239 31.648 31.823 0.107 0.000 0.658 18 V HN 0.361 nan 8.190 nan 0.000 0.452 19 S N -0.522 115.195 115.700 0.027 0.000 2.368 19 S HA -0.232 4.238 4.470 0.001 0.000 0.225 19 S C 1.963 176.579 174.600 0.026 0.000 1.030 19 S CA 1.878 60.094 58.200 0.026 0.000 0.999 19 S CB -0.236 62.971 63.200 0.012 0.000 0.844 19 S HN 0.707 nan 8.310 nan 0.000 0.459 20 E N 0.208 120.419 120.200 0.017 0.000 2.110 20 E HA -0.175 4.175 4.350 0.001 0.000 0.193 20 E C 2.091 178.703 176.600 0.020 0.000 0.988 20 E CA 1.227 57.636 56.400 0.015 0.000 0.804 20 E CB -0.071 29.632 29.700 0.005 0.000 0.745 20 E HN 0.305 nan 8.360 nan 0.000 0.458 21 K N 0.973 121.387 120.400 0.023 0.000 2.076 21 K HA -0.029 4.292 4.320 0.001 0.000 0.204 21 K C 1.732 178.347 176.600 0.025 0.000 1.051 21 K CA 0.870 57.171 56.287 0.024 0.000 0.949 21 K CB -0.021 32.498 32.500 0.032 0.000 0.726 21 K HN 0.057 nan 8.250 nan 0.000 0.443 22 L N 0.671 121.913 121.223 0.032 0.000 2.492 22 L HA 0.016 4.356 4.340 0.001 0.000 0.223 22 L C 1.965 178.869 176.870 0.057 0.000 1.132 22 L CA 0.474 55.336 54.840 0.036 0.000 0.850 22 L CB -0.281 41.801 42.059 0.038 0.000 0.966 22 L HN 0.262 nan 8.230 nan 0.000 0.454 23 Q N 0.507 120.340 119.800 0.055 0.000 2.439 23 Q HA -0.224 4.116 4.340 0.001 0.000 0.211 23 Q C 2.018 178.059 176.000 0.068 0.000 0.978 23 Q CA 1.134 56.977 55.803 0.066 0.000 0.897 23 Q CB -0.011 28.758 28.738 0.051 0.000 0.956 23 Q HN 0.667 nan 8.270 nan 0.000 0.483 24 Q N -0.347 119.487 119.800 0.056 0.000 2.435 24 Q HA -0.053 4.287 4.340 0.001 0.000 0.207 24 Q C 1.490 177.537 176.000 0.078 0.000 0.956 24 Q CA 0.692 56.528 55.803 0.055 0.000 0.917 24 Q CB 0.132 28.892 28.738 0.036 0.000 0.997 24 Q HN 0.378 nan 8.270 nan 0.000 0.497 25 L N -0.429 120.852 121.223 0.097 0.000 2.470 25 L HA 0.394 4.734 4.340 0.001 0.000 0.219 25 L C 0.992 178.016 176.870 0.258 0.000 1.071 25 L CA 0.511 55.442 54.840 0.152 0.000 0.850 25 L CB 0.742 42.850 42.059 0.082 0.000 1.040 25 L HN 0.408 nan 8.230 nan 0.000 0.475 26 G N -0.490 108.434 108.800 0.208 0.000 2.356 26 G HA2 0.223 4.183 3.960 0.001 0.000 0.281 26 G HA3 0.223 4.183 3.960 0.001 0.000 0.281 26 G C -1.374 173.641 174.900 0.192 0.000 1.246 26 G CA -0.928 44.315 45.100 0.239 0.000 0.889 26 G HN -0.140 nan 8.290 nan 0.000 0.486 27 R N -0.364 120.264 120.500 0.214 0.000 2.298 27 R HA 0.543 4.884 4.340 0.001 0.000 0.310 27 R C -0.692 175.745 176.300 0.228 0.000 1.068 27 R CA -0.315 55.897 56.100 0.187 0.000 0.957 27 R CB 1.556 31.959 30.300 0.172 0.000 1.003 27 R HN 0.254 nan 8.270 nan 0.000 0.454 28 V N 4.167 124.184 119.914 0.173 0.000 2.459 28 V HA 0.352 4.473 4.120 0.001 0.000 0.295 28 V C -0.177 175.997 176.094 0.134 0.000 1.029 28 V CA -0.899 61.499 62.300 0.162 0.000 0.874 28 V CB 1.760 33.642 31.823 0.098 0.000 0.985 28 V HN 0.597 nan 8.190 nan 0.000 0.438 29 K N 2.746 123.238 120.400 0.153 0.000 2.324 29 K HA 0.650 4.971 4.320 0.001 0.000 0.253 29 K C -0.202 176.299 176.600 -0.165 0.000 0.932 29 K CA -0.445 55.855 56.287 0.021 0.000 0.799 29 K CB 2.351 34.997 32.500 0.244 0.000 1.154 29 K HN 0.897 nan 8.250 nan 0.000 0.425 30 T N -0.948 113.390 114.554 -0.360 0.000 2.918 30 T HA 0.796 5.147 4.350 0.001 0.000 0.286 30 T C -0.418 173.910 174.700 -0.620 0.000 1.026 30 T CA -0.652 61.273 62.100 -0.293 0.000 1.031 30 T CB 0.558 69.348 68.868 -0.129 0.000 1.046 30 T HN 0.283 nan 8.240 nan 0.000 0.479 31 F N 0.515 120.461 119.950 -0.006 0.000 2.581 31 F HA 0.492 5.019 4.527 0.001 0.000 0.311 31 F C 0.658 176.463 175.800 0.009 0.000 1.113 31 F CA -1.254 56.761 58.000 0.025 0.000 0.935 31 F CB 1.914 40.950 39.000 0.059 0.000 1.232 31 F HN 0.405 nan 8.300 nan 0.000 0.445 32 L N 0.791 122.124 121.223 0.183 0.000 2.477 32 L HA 0.150 4.491 4.340 0.001 0.000 0.220 32 L C 0.657 177.599 176.870 0.120 0.000 1.106 32 L CA 0.562 55.469 54.840 0.111 0.000 0.851 32 L CB 0.021 42.124 42.059 0.072 0.000 0.994 32 L HN 0.775 nan 8.230 nan 0.000 0.462 33 T N -5.479 109.178 114.554 0.172 0.000 2.896 33 T HA 0.442 4.793 4.350 0.001 0.000 0.297 33 T C 0.895 175.704 174.700 0.181 0.000 1.108 33 T CA -0.134 62.060 62.100 0.156 0.000 1.004 33 T CB 1.898 70.855 68.868 0.148 0.000 1.159 33 T HN 0.008 nan 8.240 nan 0.000 0.499 34 G N -0.030 108.891 108.800 0.200 0.000 2.422 34 G HA2 -0.128 3.832 3.960 0.001 0.000 0.218 34 G HA3 -0.128 3.832 3.960 0.001 0.000 0.218 34 G C 1.075 176.080 174.900 0.174 0.000 1.140 34 G CA 0.941 46.152 45.100 0.186 0.000 0.775 34 G HN 0.936 nan 8.290 nan 0.000 0.545 35 E N 0.372 120.739 120.200 0.279 0.000 2.077 35 E HA -0.198 4.152 4.350 0.001 0.000 0.193 35 E C 1.990 178.667 176.600 0.129 0.000 0.989 35 E CA 1.291 57.825 56.400 0.223 0.000 0.800 35 E CB -0.167 29.667 29.700 0.223 0.000 0.746 35 E HN 0.302 nan 8.360 nan 0.000 0.452 36 D N -0.334 120.173 120.400 0.178 0.000 2.097 36 D HA -0.191 4.449 4.640 0.001 0.000 0.195 36 D C 1.733 178.120 176.300 0.144 0.000 0.989 36 D CA 0.946 55.092 54.000 0.244 0.000 0.827 36 D CB -0.347 40.695 40.800 0.403 0.000 0.966 36 D HN 0.260 nan 8.370 nan 0.000 0.456 37 F N 0.891 120.674 119.950 -0.278 0.000 2.146 37 F HA -0.024 4.503 4.527 0.000 0.000 0.298 37 F C 1.981 177.552 175.800 -0.382 0.000 1.096 37 F CA 1.079 58.586 58.000 -0.822 0.000 1.275 37 F CB -0.333 38.166 39.000 -0.836 0.000 1.008 37 F HN -0.036 nan 8.300 nan 0.000 0.480 38 L N 0.168 121.168 121.223 -0.371 0.000 2.376 38 L HA -0.155 4.186 4.340 0.001 0.000 0.219 38 L C 1.796 178.510 176.870 -0.259 0.000 1.133 38 L CA 0.558 55.163 54.840 -0.392 0.000 0.816 38 L CB -0.745 41.163 42.059 -0.253 0.000 0.933 38 L HN 0.179 nan 8.230 nan 0.000 0.449 39 N N -0.805 117.804 118.700 -0.151 0.000 2.333 39 N HA -0.071 4.669 4.740 0.001 0.000 0.178 39 N C 0.602 176.078 175.510 -0.057 0.000 1.018 39 N CA 0.483 53.496 53.050 -0.061 0.000 0.882 39 N CB -0.068 38.433 38.487 0.024 0.000 0.984 39 N HN 0.180 nan 8.380 nan 0.000 0.434 40 D N 1.510 121.873 120.400 -0.062 0.000 2.458 40 D HA -0.031 4.609 4.640 0.001 0.000 0.243 40 D C 0.530 176.787 176.300 -0.072 0.000 1.146 40 D CA 0.425 54.438 54.000 0.021 0.000 0.877 40 D CB 0.785 41.700 40.800 0.192 0.000 1.176 40 D HN 0.213 nan 8.370 nan 0.000 0.461 41 E N 1.948 122.121 120.200 -0.045 0.000 2.474 41 E HA -0.024 4.327 4.350 0.001 0.000 0.194 41 E C 0.165 176.693 176.600 -0.119 0.000 1.041 41 E CA -0.021 56.329 56.400 -0.083 0.000 0.874 41 E CB 0.226 29.890 29.700 -0.059 0.000 0.914 41 E HN 0.607 nan 8.360 nan 0.000 0.498 42 E N 1.375 121.489 120.200 -0.144 0.000 2.338 42 E HA 0.414 4.765 4.350 0.001 0.000 0.272 42 E C -0.526 175.809 176.600 -0.441 0.000 1.029 42 E CA -0.473 55.754 56.400 -0.288 0.000 0.872 42 E CB 1.114 30.602 29.700 -0.354 0.000 1.015 42 E HN -0.083 nan 8.360 nan 0.000 0.417 43 A N 3.910 126.502 122.820 -0.380 0.000 2.340 43 A HA 0.501 4.822 4.320 0.001 0.000 0.268 43 A C -0.975 176.312 177.584 -0.494 0.000 1.100 43 A CA -0.497 51.359 52.037 -0.301 0.000 0.803 43 A CB 0.099 18.985 19.000 -0.191 0.000 1.043 43 A HN 0.583 nan 8.150 nan 0.000 0.488 44 F N -0.636 119.278 119.950 -0.060 0.000 2.538 44 F HA 0.453 4.980 4.527 0.000 0.000 0.325 44 F C 1.000 176.751 175.800 -0.081 0.000 1.066 44 F CA -0.177 57.803 58.000 -0.033 0.000 0.946 44 F CB 1.945 41.032 39.000 0.145 0.000 1.199 44 F HN 0.755 nan 8.300 nan 0.000 0.473 45 H N -0.186 119.129 119.070 0.409 0.000 2.497 45 H HA 0.291 4.848 4.556 0.001 0.000 0.282 45 H C -0.473 175.042 175.328 0.312 0.000 1.003 45 H CA 0.539 56.801 56.048 0.356 0.000 1.307 45 H CB 0.338 30.413 29.762 0.522 0.000 1.437 45 H HN 0.131 nan 8.280 nan 0.000 0.544 46 V N 1.027 121.180 119.914 0.398 0.000 2.760 46 V HA 0.321 4.442 4.120 0.001 0.000 0.309 46 V C -0.943 175.244 176.094 0.155 0.000 1.077 46 V CA -0.956 61.503 62.300 0.264 0.000 0.910 46 V CB 2.887 34.837 31.823 0.212 0.000 1.008 46 V HN -0.140 nan 8.190 nan 0.000 0.424 47 V N 4.542 124.489 119.914 0.055 0.000 2.443 47 V HA 0.426 4.547 4.120 0.001 0.000 0.293 47 V C -0.306 175.719 176.094 -0.115 0.000 1.021 47 V CA -0.657 61.574 62.300 -0.115 0.000 0.848 47 V CB 1.998 33.698 31.823 -0.206 0.000 0.998 47 V HN 0.622 nan 8.190 nan 0.000 0.424 48 V N 6.637 126.470 119.914 -0.136 0.000 2.406 48 V HA 0.452 4.573 4.120 0.001 0.000 0.272 48 V C -0.139 175.848 176.094 -0.177 0.000 1.043 48 V CA -0.252 61.983 62.300 -0.108 0.000 0.915 48 V CB 1.369 33.153 31.823 -0.064 0.000 0.988 48 V HN 0.690 nan 8.190 nan 0.000 0.466 49 L N 4.231 125.354 121.223 -0.167 0.000 2.406 49 L HA 0.549 4.890 4.340 0.001 0.000 0.272 49 L C -0.411 176.365 176.870 -0.156 0.000 0.980 49 L CA -0.463 54.253 54.840 -0.208 0.000 0.831 49 L CB 1.854 43.759 42.059 -0.257 0.000 1.253 49 L HN 0.606 nan 8.230 nan 0.000 0.406 50 D N 3.097 123.420 120.400 -0.129 0.000 2.382 50 D HA 0.193 4.834 4.640 0.001 0.000 0.245 50 D C 0.293 176.488 176.300 -0.176 0.000 1.120 50 D CA -0.156 53.780 54.000 -0.106 0.000 0.890 50 D CB 1.879 42.647 40.800 -0.055 0.000 1.201 50 D HN 0.365 nan 8.370 nan 0.000 0.433 54 P HA -0.093 nan 4.420 nan 0.000 0.218 54 P C 0.349 177.638 177.300 -0.019 0.000 1.149 54 P CA 1.148 64.254 63.100 0.009 0.000 0.817 54 P CB 0.136 31.847 31.700 0.018 0.000 0.785 55 D N -3.754 116.638 120.400 -0.014 0.000 2.454 55 D HA 0.034 4.674 4.640 0.001 0.000 0.219 55 D C 0.210 176.291 176.300 -0.365 0.000 1.081 55 D CA 0.289 54.191 54.000 -0.162 0.000 0.867 55 D CB -0.203 40.520 40.800 -0.129 0.000 1.054 55 D HN 0.165 nan 8.370 nan 0.000 0.500 56 Y N -0.230 120.075 120.300 0.008 0.000 2.644 56 Y HA 0.472 5.022 4.550 0.001 0.000 0.338 56 Y C -0.127 175.769 175.900 -0.006 0.000 1.119 56 Y CA -1.410 56.694 58.100 0.008 0.000 1.060 56 Y CB 1.977 40.444 38.460 0.013 0.000 1.294 56 Y HN -0.209 nan 8.280 nan 0.000 0.472 57 S N -0.181 115.638 115.700 0.197 0.000 2.537 57 S HA 0.360 4.830 4.470 0.001 0.000 0.275 57 S C 1.150 175.765 174.600 0.025 0.000 1.272 57 S CA 0.105 58.362 58.200 0.095 0.000 1.050 57 S CB 0.823 64.112 63.200 0.148 0.000 0.961 57 S HN 0.945 nan 8.310 nan 0.000 0.496 58 G N 3.048 111.766 108.800 -0.137 0.000 2.448 58 G HA2 -0.147 3.814 3.960 0.001 0.000 0.219 58 G HA3 -0.147 3.814 3.960 0.001 0.000 0.219 58 G C 0.793 175.576 174.900 -0.196 0.000 1.127 58 G CA 0.737 45.707 45.100 -0.216 0.000 0.766 58 G HN 0.806 nan 8.290 nan 0.000 0.552 59 Y N 1.100 121.393 120.300 -0.011 0.000 2.242 59 Y HA -0.006 4.544 4.550 0.001 0.000 0.291 59 Y C 2.820 178.714 175.900 -0.010 0.000 1.137 59 Y CA 1.066 59.154 58.100 -0.019 0.000 1.181 59 Y CB -0.082 38.368 38.460 -0.016 0.000 0.989 59 Y HN 0.140 nan 8.280 nan 0.000 0.527 60 E N 0.072 120.367 120.200 0.158 0.000 2.072 60 E HA -0.121 4.230 4.350 0.001 0.000 0.190 60 E C 2.359 178.978 176.600 0.033 0.000 0.982 60 E CA 0.930 57.391 56.400 0.102 0.000 0.803 60 E CB -0.445 29.336 29.700 0.135 0.000 0.755 60 E HN 0.492 nan 8.360 nan 0.000 0.453 61 I N 0.630 121.196 120.570 -0.005 0.000 2.315 61 I HA -0.275 3.895 4.170 0.001 0.000 0.248 61 I C 2.750 178.857 176.117 -0.016 0.000 1.117 61 I CA 0.641 61.912 61.300 -0.048 0.000 1.404 61 I CB -0.293 37.659 38.000 -0.081 0.000 1.071 61 I HN 0.182 nan 8.210 nan 0.000 0.419 62 C N 1.374 120.662 119.300 -0.021 0.000 2.413 62 C HA -0.165 4.296 4.460 0.001 0.000 0.276 62 C C 2.402 177.392 174.990 0.000 0.000 1.236 62 C CA 0.483 59.491 59.018 -0.015 0.000 1.735 62 C CB -0.889 26.852 27.740 0.002 0.000 2.031 62 C HN 0.342 nan 8.230 nan 0.000 0.474 66 K N 1.959 122.337 120.400 -0.037 0.000 2.211 66 K HA -0.054 4.266 4.320 0.001 0.000 0.203 66 K C 1.495 178.065 176.600 -0.051 0.000 1.050 66 K CA 1.444 57.696 56.287 -0.058 0.000 0.945 66 K CB -0.072 32.393 32.500 -0.058 0.000 0.732 66 K HN 0.496 nan 8.250 nan 0.000 0.451 67 E N -0.371 119.807 120.200 -0.036 0.000 2.158 67 E HA -0.049 4.302 4.350 0.001 0.000 0.191 67 E C 1.494 178.072 176.600 -0.036 0.000 0.982 67 E CA 1.071 57.452 56.400 -0.032 0.000 0.823 67 E CB 0.156 29.842 29.700 -0.024 0.000 0.766 67 E HN 0.226 nan 8.360 nan 0.000 0.468 68 T N 0.331 114.861 114.554 -0.039 0.000 2.983 68 T HA 0.124 4.474 4.350 0.001 0.000 0.250 68 T C 0.954 175.626 174.700 -0.047 0.000 1.037 68 T CA 0.416 62.490 62.100 -0.043 0.000 1.142 68 T CB 0.216 69.055 68.868 -0.048 0.000 0.876 68 T HN -0.087 nan 8.240 nan 0.000 0.455 69 R N 1.426 121.896 120.500 -0.050 0.000 2.644 69 R HA 0.230 4.570 4.340 0.001 0.000 0.271 69 R C -2.195 174.057 176.300 -0.081 0.000 1.687 69 R CA -1.445 54.621 56.100 -0.057 0.000 1.655 69 R CB 1.355 31.629 30.300 -0.043 0.000 1.285 69 R HN 0.168 nan 8.270 nan 0.000 0.643 70 P HA -0.250 nan 4.420 nan 0.000 0.221 70 P C 0.685 177.852 177.300 -0.221 0.000 1.145 70 P CA 1.298 64.315 63.100 -0.139 0.000 0.795 70 P CB 0.422 32.054 31.700 -0.113 0.000 0.775 71 E N -0.002 120.081 120.200 -0.197 0.000 2.338 71 E HA -0.056 4.294 4.350 0.001 0.000 0.197 71 E C 0.087 176.465 176.600 -0.370 0.000 1.007 71 E CA 0.587 56.825 56.400 -0.269 0.000 0.849 71 E CB -1.438 28.181 29.700 -0.136 0.000 0.774 71 E HN 0.125 nan 8.360 nan 0.000 0.506 72 T N 2.306 116.713 114.554 -0.246 0.000 2.834 72 T HA 0.121 4.471 4.350 0.001 0.000 0.298 72 T C -0.522 174.002 174.700 -0.294 0.000 0.966 72 T CA -0.303 61.694 62.100 -0.171 0.000 1.141 72 T CB 0.125 68.975 68.868 -0.031 0.000 0.905 72 T HN 0.152 nan 8.240 nan 0.000 0.535 73 W N 2.379 123.549 121.300 -0.217 0.000 2.272 73 W HA 0.495 5.156 4.660 0.001 0.000 0.318 73 W C -0.423 175.884 176.519 -0.354 0.000 1.255 73 W CA -0.664 56.373 57.345 -0.512 0.000 1.200 73 W CB 0.674 29.615 29.460 -0.865 0.000 1.170 73 W HN 0.277 nan 8.180 nan 0.000 0.549 74 V N 5.924 125.775 119.914 -0.106 0.000 2.577 74 V HA 0.430 4.550 4.120 0.001 0.000 0.303 74 V C -0.647 175.479 176.094 0.054 0.000 1.042 74 V CA -1.147 61.136 62.300 -0.028 0.000 0.872 74 V CB 1.628 33.417 31.823 -0.056 0.000 0.998 74 V HN 0.477 nan 8.190 nan 0.000 0.423 75 I N 5.574 126.206 120.570 0.103 0.000 2.436 75 I HA 0.562 4.732 4.170 0.001 0.000 0.289 75 I C -1.006 175.107 176.117 -0.007 0.000 1.010 75 I CA -0.615 60.755 61.300 0.118 0.000 1.098 75 I CB 1.431 39.529 38.000 0.163 0.000 1.266 75 I HN 0.523 nan 8.210 nan 0.000 0.434 76 L N 7.482 128.701 121.223 -0.005 0.000 2.334 76 L HA 0.450 4.790 4.340 0.001 0.000 0.277 76 L C -0.717 176.123 176.870 -0.051 0.000 1.075 76 L CA -0.708 54.101 54.840 -0.051 0.000 0.804 76 L CB 1.329 43.357 42.059 -0.051 0.000 1.174 76 L HN 0.475 nan 8.230 nan 0.000 0.438 77 L N 2.664 123.842 121.223 -0.074 0.000 2.265 77 L HA 0.484 4.824 4.340 0.001 0.000 0.289 77 L C 0.104 176.964 176.870 -0.017 0.000 1.033 77 L CA -0.026 54.789 54.840 -0.040 0.000 0.814 77 L CB 1.476 43.545 42.059 0.017 0.000 1.203 77 L HN 0.605 nan 8.230 nan 0.000 0.423 78 T N 2.001 116.570 114.554 0.025 0.000 2.907 78 T HA 0.531 4.882 4.350 0.001 0.000 0.290 78 T C 0.700 175.435 174.700 0.058 0.000 1.066 78 T CA -0.484 61.627 62.100 0.019 0.000 1.012 78 T CB 1.567 70.440 68.868 0.009 0.000 1.184 78 T HN 0.500 nan 8.240 nan 0.000 0.522 79 L N 1.122 122.371 121.223 0.044 0.000 2.408 79 L HA 0.477 4.818 4.340 0.001 0.000 0.215 79 L C 0.044 176.946 176.870 0.054 0.000 1.081 79 L CA 0.330 55.201 54.840 0.053 0.000 0.840 79 L CB 0.214 42.297 42.059 0.039 0.000 1.002 79 L HN 0.342 nan 8.230 nan 0.000 0.468 80 L N -1.194 120.055 121.223 0.043 0.000 2.354 80 L HA 0.310 4.650 4.340 0.001 0.000 0.269 80 L C 0.341 177.220 176.870 0.014 0.000 1.005 80 L CA -0.244 54.618 54.840 0.037 0.000 0.819 80 L CB 2.081 44.158 42.059 0.030 0.000 1.311 80 L HN -0.110 nan 8.230 nan 0.000 0.423 81 S N -2.031 113.688 115.700 0.032 0.000 2.754 81 S HA 0.128 4.599 4.470 0.001 0.000 0.247 81 S C -0.100 174.517 174.600 0.029 0.000 1.031 81 S CA -0.815 57.391 58.200 0.011 0.000 1.014 81 S CB -0.468 62.821 63.200 0.148 0.000 0.918 81 S HN 0.687 nan 8.310 nan 0.000 0.519 82 D N 1.373 121.790 120.400 0.028 0.000 2.371 82 D HA 0.151 4.791 4.640 0.001 0.000 0.242 82 D C 0.413 176.753 176.300 0.065 0.000 1.218 82 D CA -0.383 53.651 54.000 0.057 0.000 0.945 82 D CB 0.359 41.186 40.800 0.046 0.000 1.137 82 D HN -0.098 nan 8.370 nan 0.000 0.464 83 D N -0.304 120.175 120.400 0.131 0.000 2.133 83 D HA -0.202 4.438 4.640 0.001 0.000 0.195 83 D C 1.578 177.885 176.300 0.012 0.000 0.997 83 D CA 1.379 55.492 54.000 0.188 0.000 0.840 83 D CB -0.155 40.842 40.800 0.328 0.000 0.947 83 D HN 0.735 nan 8.370 nan 0.000 0.452 84 E N 0.228 120.429 120.200 0.002 0.000 2.058 84 E HA -0.157 4.194 4.350 0.001 0.000 0.194 84 E C 1.879 178.425 176.600 -0.090 0.000 0.997 84 E CA 1.231 57.602 56.400 -0.049 0.000 0.801 84 E CB 0.117 29.802 29.700 -0.025 0.000 0.746 84 E HN 0.071 nan 8.360 nan 0.000 0.450 85 S N -0.162 115.498 115.700 -0.067 0.000 2.368 85 S HA -0.111 4.360 4.470 0.001 0.000 0.224 85 S C 2.025 176.534 174.600 -0.152 0.000 1.029 85 S CA 0.987 59.140 58.200 -0.079 0.000 0.988 85 S CB -0.042 63.132 63.200 -0.043 0.000 0.838 85 S HN 0.141 nan 8.310 nan 0.000 0.462 86 V N 2.204 122.005 119.914 -0.189 0.000 2.343 86 V HA -0.121 4.000 4.120 0.001 0.000 0.247 86 V C 2.123 178.133 176.094 -0.140 0.000 1.051 86 V CA 1.386 63.526 62.300 -0.266 0.000 1.036 86 V CB -0.697 31.047 31.823 -0.131 0.000 0.654 86 V HN 0.425 nan 8.190 nan 0.000 0.451 87 L N -0.579 120.543 121.223 -0.168 0.000 2.131 87 L HA -0.180 4.160 4.340 0.001 0.000 0.210 87 L C 2.550 179.350 176.870 -0.116 0.000 1.092 87 L CA 1.519 56.274 54.840 -0.142 0.000 0.759 87 L CB -0.554 41.333 42.059 -0.288 0.000 0.903 87 L HN 0.306 nan 8.230 nan 0.000 0.435 88 K N -0.110 120.157 120.400 -0.221 0.000 2.097 88 K HA -0.091 4.229 4.320 0.001 0.000 0.205 88 K C 2.151 178.560 176.600 -0.318 0.000 1.050 88 K CA 1.158 57.198 56.287 -0.411 0.000 0.938 88 K CB -0.357 31.693 32.500 -0.750 0.000 0.718 88 K HN 0.380 nan 8.250 nan 0.000 0.442 89 G N 0.742 109.463 108.800 -0.131 0.000 2.418 89 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 89 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 89 G C 1.244 176.099 174.900 -0.076 0.000 1.158 89 G CA 0.494 45.580 45.100 -0.023 0.000 0.771 89 G HN 0.102 nan 8.290 nan 0.000 0.545 90 F N 1.160 121.047 119.950 -0.105 0.000 2.102 90 F HA 0.005 4.532 4.527 0.001 0.000 0.298 90 F C 2.782 178.525 175.800 -0.096 0.000 1.105 90 F CA 1.700 59.640 58.000 -0.100 0.000 1.239 90 F CB -0.409 38.505 39.000 -0.143 0.000 0.991 90 F HN 0.193 nan 8.300 nan 0.000 0.474 91 E N -0.259 119.988 120.200 0.077 0.000 2.097 91 E HA -0.243 4.108 4.350 0.001 0.000 0.196 91 E C 2.235 178.832 176.600 -0.004 0.000 1.000 91 E CA 1.185 57.582 56.400 -0.004 0.000 0.804 91 E CB -0.370 29.281 29.700 -0.083 0.000 0.740 91 E HN 0.376 nan 8.360 nan 0.000 0.454 92 A N -0.143 122.678 122.820 0.001 0.000 2.168 92 A HA 0.140 4.460 4.320 0.001 0.000 0.215 92 A C 1.822 179.423 177.584 0.028 0.000 1.152 92 A CA 1.067 53.132 52.037 0.047 0.000 0.716 92 A CB -0.309 18.794 19.000 0.171 0.000 0.794 92 A HN 0.385 nan 8.150 nan 0.000 0.465 93 G N -2.184 106.624 108.800 0.013 0.000 2.141 93 G HA2 0.109 4.069 3.960 0.001 0.000 0.231 93 G HA3 0.109 4.069 3.960 0.001 0.000 0.231 93 G C 0.459 175.331 174.900 -0.046 0.000 0.984 93 G CA 0.321 45.412 45.100 -0.016 0.000 0.660 93 G HN 1.574 nan 8.290 nan 0.000 0.525 94 A N -0.072 122.725 122.820 -0.039 0.000 2.466 94 A HA 0.507 4.827 4.320 0.001 0.000 0.238 94 A C 1.179 178.714 177.584 -0.082 0.000 1.074 94 A CA 0.955 52.963 52.037 -0.048 0.000 0.774 94 A CB 0.307 19.296 19.000 -0.018 0.000 1.015 94 A HN 0.231 nan 8.150 nan 0.000 0.498 95 D N -0.597 119.782 120.400 -0.034 0.000 2.355 95 D HA 0.111 4.751 4.640 0.001 0.000 0.206 95 D C -0.159 176.208 176.300 0.112 0.000 1.010 95 D CA 0.861 54.862 54.000 0.002 0.000 0.875 95 D CB 0.445 41.235 40.800 -0.016 0.000 0.966 95 D HN 0.612 nan 8.370 nan 0.000 0.512 96 D N -1.479 119.010 120.400 0.148 0.000 2.738 96 D HA 0.187 4.828 4.640 0.001 0.000 0.308 96 D C -1.612 174.741 176.300 0.089 0.000 1.311 96 D CA -0.592 53.449 54.000 0.067 0.000 0.799 96 D CB 1.181 41.989 40.800 0.014 0.000 1.332 96 D HN -0.068 nan 8.370 nan 0.000 0.441 97 Y N -2.024 118.197 120.300 -0.131 0.000 2.638 97 Y HA 0.749 5.300 4.550 0.001 0.000 0.335 97 Y C -1.767 174.015 175.900 -0.196 0.000 1.155 97 Y CA -0.963 57.050 58.100 -0.145 0.000 1.046 97 Y CB 1.102 39.493 38.460 -0.116 0.000 1.303 97 Y HN 0.103 nan 8.280 nan 0.000 0.460 98 V N 1.564 121.416 119.914 -0.104 0.000 2.668 98 V HA 0.425 4.545 4.120 0.001 0.000 0.304 98 V C -0.628 175.433 176.094 -0.056 0.000 1.071 98 V CA -0.742 61.396 62.300 -0.270 0.000 0.894 98 V CB 1.908 33.339 31.823 -0.654 0.000 1.008 98 V HN 0.956 nan 8.190 nan 0.000 0.425 99 T N 4.738 119.329 114.554 0.061 0.000 2.869 99 T HA 0.363 4.714 4.350 0.001 0.000 0.295 99 T C -0.044 174.780 174.700 0.208 0.000 0.987 99 T CA -0.412 61.774 62.100 0.143 0.000 1.109 99 T CB 0.668 69.630 68.868 0.157 0.000 0.932 99 T HN 0.530 nan 8.240 nan 0.000 0.518 100 K N 3.716 124.248 120.400 0.221 0.000 2.143 100 K HA 0.399 4.719 4.320 0.001 0.000 0.272 100 K C -2.105 174.573 176.600 0.130 0.000 1.001 100 K CA -1.747 54.694 56.287 0.256 0.000 0.915 100 K CB 0.667 33.284 32.500 0.194 0.000 1.047 100 K HN 0.422 nan 8.250 nan 0.000 0.458 101 P HA 0.206 nan 4.420 nan 0.000 0.277 101 P C -1.089 176.280 177.300 0.115 0.000 1.240 101 P CA -0.313 62.805 63.100 0.029 0.000 0.798 101 P CB 0.436 32.114 31.700 -0.036 0.000 0.979 102 F N -1.278 118.665 119.950 -0.012 0.000 2.645 102 F HA 0.527 5.054 4.527 0.000 0.000 0.310 102 F C -0.873 174.913 175.800 -0.025 0.000 1.102 102 F CA -1.455 56.533 58.000 -0.019 0.000 0.952 102 F CB 0.933 39.917 39.000 -0.027 0.000 1.326 102 F HN 0.096 nan 8.300 nan 0.000 0.456 103 N N 2.486 121.292 118.700 0.176 0.000 2.458 103 N HA 0.368 5.109 4.740 0.001 0.000 0.270 103 N C -2.055 173.607 175.510 0.255 0.000 1.102 103 N CA -2.494 50.606 53.050 0.083 0.000 0.967 103 N CB 1.455 39.977 38.487 0.059 0.000 1.078 103 N HN 0.359 nan 8.380 nan 0.000 0.471 104 P HA -0.156 nan 4.420 nan 0.000 0.218 104 P C 0.768 178.158 177.300 0.149 0.000 1.146 104 P CA 1.064 64.311 63.100 0.245 0.000 0.820 104 P CB 0.384 32.137 31.700 0.089 0.000 0.778 105 E N -0.776 119.474 120.200 0.083 0.000 2.118 105 E HA -0.160 4.190 4.350 0.001 0.000 0.195 105 E C 1.969 178.565 176.600 -0.006 0.000 0.992 105 E CA 0.977 57.392 56.400 0.025 0.000 0.804 105 E CB -0.612 29.096 29.700 0.013 0.000 0.741 105 E HN 0.251 nan 8.360 nan 0.000 0.458 106 I N 0.773 121.353 120.570 0.016 0.000 2.179 106 I HA -0.241 3.929 4.170 0.001 0.000 0.242 106 I C 2.524 178.539 176.117 -0.171 0.000 1.088 106 I CA 0.719 61.978 61.300 -0.069 0.000 1.357 106 I CB -1.083 36.887 38.000 -0.050 0.000 1.051 106 I HN 0.147 nan 8.210 nan 0.000 0.409 107 L N 0.872 121.989 121.223 -0.176 0.000 2.046 107 L HA -0.194 4.147 4.340 0.001 0.000 0.208 107 L C 2.365 179.108 176.870 -0.211 0.000 1.077 107 L CA 1.622 56.298 54.840 -0.274 0.000 0.747 107 L CB -0.962 40.957 42.059 -0.233 0.000 0.896 107 L HN 0.166 nan 8.230 nan 0.000 0.432 108 L N -0.001 121.151 121.223 -0.118 0.000 2.042 108 L HA -0.123 4.217 4.340 0.001 0.000 0.210 108 L C 2.474 179.238 176.870 -0.176 0.000 1.076 108 L CA 2.159 56.928 54.840 -0.117 0.000 0.749 108 L CB -1.121 40.903 42.059 -0.058 0.000 0.893 108 L HN 0.294 nan 8.230 nan 0.000 0.432 109 A N -0.444 122.272 122.820 -0.173 0.000 1.902 109 A HA -0.197 4.123 4.320 0.001 0.000 0.217 109 A C 2.423 179.824 177.584 -0.306 0.000 1.181 109 A CA 1.761 53.681 52.037 -0.194 0.000 0.623 109 A CB -0.521 18.389 19.000 -0.150 0.000 0.818 109 A HN 0.523 nan 8.150 nan 0.000 0.443 110 R N -0.818 119.447 120.500 -0.392 0.000 2.115 110 R HA -0.013 4.327 4.340 0.001 0.000 0.226 110 R C 1.893 177.631 176.300 -0.937 0.000 1.100 110 R CA 1.197 56.930 56.100 -0.612 0.000 0.980 110 R CB -0.322 29.620 30.300 -0.597 0.000 0.875 110 R HN 0.397 nan 8.270 nan 0.000 0.445 111 V N 1.218 120.727 119.914 -0.675 0.000 2.453 111 V HA -0.178 3.942 4.120 0.001 0.000 0.247 111 V C 2.032 177.822 176.094 -0.507 0.000 1.048 111 V CA 1.524 63.458 62.300 -0.610 0.000 1.049 111 V CB -0.294 31.355 31.823 -0.290 0.000 0.672 111 V HN 0.249 nan 8.190 nan 0.000 0.457 112 K N 0.020 120.189 120.400 -0.385 0.000 2.097 112 K HA -0.183 4.137 4.320 0.001 0.000 0.205 112 K C 2.353 178.763 176.600 -0.317 0.000 1.050 112 K CA 1.316 57.430 56.287 -0.289 0.000 0.938 112 K CB -0.197 32.191 32.500 -0.186 0.000 0.718 112 K HN 0.297 nan 8.250 nan 0.000 0.442 113 R N 0.269 120.530 120.500 -0.399 0.000 2.096 113 R HA -0.150 4.190 4.340 0.001 0.000 0.235 113 R C 1.908 177.979 176.300 -0.381 0.000 1.127 113 R CA 1.346 57.237 56.100 -0.348 0.000 0.968 113 R CB -0.118 29.952 30.300 -0.382 0.000 0.861 113 R HN 0.023 nan 8.270 nan 0.000 0.440 114 F N 0.801 120.334 119.950 -0.696 0.000 2.031 114 F HA -0.144 4.383 4.527 0.000 0.000 0.295 114 F C 2.168 177.367 175.800 -1.002 0.000 1.133 114 F CA 1.142 58.351 58.000 -1.320 0.000 1.188 114 F CB -0.984 36.989 39.000 -1.711 0.000 0.974 114 F HN -0.008 nan 8.300 nan 0.000 0.473 115 L N -0.649 120.234 121.223 -0.568 0.000 2.072 115 L HA -0.128 4.213 4.340 0.001 0.000 0.205 115 L C 2.031 178.819 176.870 -0.137 0.000 1.079 115 L CA 1.423 55.950 54.840 -0.522 0.000 0.752 115 L CB -0.655 40.841 42.059 -0.940 0.000 0.906 115 L HN 0.196 nan 8.230 nan 0.000 0.436 116 E N -0.169 119.963 120.200 -0.114 0.000 2.340 116 E HA 0.008 4.358 4.350 0.001 0.000 0.194 116 E C 1.546 178.157 176.600 0.018 0.000 0.996 116 E CA 0.252 56.655 56.400 0.005 0.000 0.869 116 E CB 0.389 30.084 29.700 -0.009 0.000 0.835 116 E HN 0.457 nan 8.360 nan 0.000 0.493 117 R N 0.339 120.827 120.500 -0.020 0.000 2.521 117 R HA 0.135 4.475 4.340 0.001 0.000 0.289 117 R C -0.278 176.059 176.300 0.061 0.000 0.936 117 R CA -0.040 56.074 56.100 0.024 0.000 1.089 117 R CB 0.627 30.930 30.300 0.006 0.000 1.348 117 R HN -0.012 nan 8.270 nan 0.000 0.536 118 E N 1.476 121.700 120.200 0.039 0.000 2.440 118 E HA -0.234 4.116 4.350 0.001 0.000 0.246 118 E C -0.757 175.967 176.600 0.206 0.000 1.165 118 E CA 0.964 57.468 56.400 0.172 0.000 0.726 118 E CB -0.930 28.949 29.700 0.299 0.000 1.271 118 E HN 0.344 nan 8.360 nan 0.000 0.397 119 K N 0.254 120.696 120.400 0.070 0.000 2.306 119 K HA 0.614 4.935 4.320 0.001 0.000 0.236 119 K C 0.312 176.974 176.600 0.104 0.000 1.013 119 K CA -0.741 55.645 56.287 0.165 0.000 0.857 119 K CB 1.790 34.375 32.500 0.141 0.000 1.214 119 K HN 0.100 nan 8.250 nan 0.000 0.449 120 K N -1.974 118.520 120.400 0.157 0.000 2.234 120 K HA 0.455 4.775 4.320 0.001 0.000 0.263 120 K C 0.513 177.131 176.600 0.030 0.000 1.006 120 K CA -0.954 55.396 56.287 0.106 0.000 0.854 120 K CB 0.842 33.431 32.500 0.149 0.000 1.497 120 K HN 0.559 nan 8.250 nan 0.000 0.417 121 G N 0.174 108.955 108.800 -0.031 0.000 2.724 121 G HA2 0.219 4.179 3.960 0.001 0.000 0.205 121 G HA3 0.219 4.179 3.960 0.001 0.000 0.205 121 G C 0.005 174.903 174.900 -0.002 0.000 1.112 121 G CA -0.184 44.888 45.100 -0.046 0.000 0.793 121 G HN 0.187 nan 8.290 nan 0.000 0.526 122 L N 1.266 122.394 121.223 -0.159 0.000 2.298 122 L HA 0.465 4.806 4.340 0.001 0.000 0.284 122 L C -1.388 175.371 176.870 -0.184 0.000 1.013 122 L CA -0.994 53.723 54.840 -0.205 0.000 0.824 122 L CB 1.560 43.275 42.059 -0.573 0.000 1.221 122 L HN 0.026 nan 8.230 nan 0.000 0.418 123 Y N 1.464 121.902 120.300 0.229 0.000 2.402 123 Y HA 0.257 4.808 4.550 0.001 0.000 0.332 123 Y C 0.023 175.835 175.900 -0.147 0.000 0.960 123 Y CA -0.781 57.283 58.100 -0.060 0.000 1.228 123 Y CB 1.136 39.556 38.460 -0.068 0.000 1.120 123 Y HN 0.422 nan 8.280 nan 0.000 0.491 124 D N 3.375 123.649 120.400 -0.210 0.000 2.373 124 D HA 0.228 4.868 4.640 0.001 0.000 0.227 124 D C -0.895 175.160 176.300 -0.407 0.000 1.091 124 D CA -0.310 53.578 54.000 -0.188 0.000 0.840 124 D CB 0.401 41.227 40.800 0.043 0.000 1.060 124 D HN 0.318 nan 8.370 nan 0.000 0.502 125 F N 2.403 122.441 119.950 0.146 0.000 2.908 125 F HA 0.377 4.904 4.527 0.001 0.000 0.328 125 F C 1.536 177.447 175.800 0.185 0.000 1.211 125 F CA -0.122 58.007 58.000 0.215 0.000 1.291 125 F CB 0.702 39.909 39.000 0.345 0.000 0.962 125 F HN 0.603 nan 8.300 nan 0.000 0.505 126 G N 0.545 109.460 108.800 0.191 0.000 2.588 126 G HA2 -0.363 3.598 3.960 0.001 0.000 0.273 126 G HA3 -0.363 3.598 3.960 0.001 0.000 0.273 126 G C 1.010 175.974 174.900 0.108 0.000 1.211 126 G CA 0.415 45.598 45.100 0.138 0.000 0.958 126 G HN 0.209 nan 8.290 nan 0.000 0.543 127 D N 0.515 121.014 120.400 0.165 0.000 2.218 127 D HA 0.042 4.683 4.640 0.001 0.000 0.204 127 D C 1.279 177.645 176.300 0.110 0.000 0.976 127 D CA 1.318 55.399 54.000 0.135 0.000 0.853 127 D CB -0.008 40.900 40.800 0.179 0.000 0.939 127 D HN 0.344 nan 8.370 nan 0.000 0.481 128 L N 0.657 121.959 121.223 0.132 0.000 2.282 128 L HA 0.312 4.652 4.340 0.001 0.000 0.288 128 L C -0.657 176.240 176.870 0.045 0.000 1.033 128 L CA -0.260 54.576 54.840 -0.007 0.000 0.807 128 L CB 1.073 42.893 42.059 -0.398 0.000 1.209 128 L HN -0.324 nan 8.230 nan 0.000 0.423 129 K N 6.380 126.760 120.400 -0.034 0.000 2.397 129 K HA 0.591 4.912 4.320 0.001 0.000 0.253 129 K C -1.364 175.285 176.600 0.081 0.000 0.932 129 K CA -0.504 55.654 56.287 -0.215 0.000 0.795 129 K CB 2.238 34.171 32.500 -0.945 0.000 1.159 129 K HN 0.521 nan 8.250 nan 0.000 0.424 130 I N 1.885 122.622 120.570 0.279 0.000 2.389 130 I HA 0.135 4.305 4.170 0.001 0.000 0.288 130 I C -0.697 175.819 176.117 0.665 0.000 0.999 130 I CA -0.698 60.834 61.300 0.385 0.000 1.129 130 I CB 1.591 39.688 38.000 0.163 0.000 1.288 130 I HN 0.516 nan 8.210 nan 0.000 0.444 131 D N 5.714 126.513 120.400 0.665 0.000 2.443 131 D HA 0.374 5.014 4.640 0.001 0.000 0.221 131 D C 0.658 177.168 176.300 0.350 0.000 1.097 131 D CA -0.341 53.992 54.000 0.555 0.000 0.865 131 D CB 1.816 42.988 40.800 0.619 0.000 1.034 131 D HN 0.630 nan 8.370 nan 0.000 0.511 132 A N 2.945 125.920 122.820 0.257 0.000 2.169 132 A HA 0.006 4.326 4.320 0.001 0.000 0.212 132 A C 1.836 179.167 177.584 -0.421 0.000 1.153 132 A CA 0.710 52.801 52.037 0.091 0.000 0.756 132 A CB 0.073 19.197 19.000 0.207 0.000 0.813 132 A HN 0.549 nan 8.150 nan 0.000 0.471 133 T N -1.091 113.243 114.554 -0.367 0.000 2.939 133 T HA 0.110 4.461 4.350 0.001 0.000 0.254 133 T C 1.743 176.086 174.700 -0.596 0.000 1.041 133 T CA 1.138 62.903 62.100 -0.560 0.000 1.142 133 T CB -0.023 68.483 68.868 -0.604 0.000 0.874 133 T HN 0.478 nan 8.240 nan 0.000 0.452 134 G N -0.026 108.628 108.800 -0.244 0.000 3.088 134 G HA2 0.281 4.242 3.960 0.001 0.000 0.217 134 G HA3 0.281 4.242 3.960 0.001 0.000 0.217 134 G C 0.034 174.963 174.900 0.049 0.000 1.159 134 G CA -0.564 44.544 45.100 0.014 0.000 0.760 134 G HN 0.419 nan 8.290 nan 0.000 0.550 135 F N 0.810 120.755 119.950 -0.009 0.000 2.905 135 F HA -0.178 4.349 4.527 0.000 0.000 0.291 135 F C 0.317 175.912 175.800 -0.342 0.000 1.002 135 F CA 0.689 58.462 58.000 -0.379 0.000 0.978 135 F CB -2.442 36.222 39.000 -0.560 0.000 1.036 135 F HN 0.030 nan 8.300 nan 0.000 0.820 136 T N -0.227 114.407 114.554 0.133 0.000 2.909 136 T HA 0.772 5.122 4.350 0.001 0.000 0.299 136 T C -0.441 174.327 174.700 0.114 0.000 1.073 136 T CA -0.893 61.219 62.100 0.020 0.000 0.999 136 T CB 2.748 71.528 68.868 -0.146 0.000 1.098 136 T HN 0.017 nan 8.240 nan 0.000 0.477 137 V N 2.831 122.695 119.914 -0.083 0.000 2.540 137 V HA 0.636 4.757 4.120 0.001 0.000 0.302 137 V C -1.222 174.696 176.094 -0.294 0.000 1.035 137 V CA -0.818 61.459 62.300 -0.038 0.000 0.873 137 V CB 1.258 33.108 31.823 0.045 0.000 0.992 137 V HN 0.798 nan 8.190 nan 0.000 0.428 138 F N 4.637 124.594 119.950 0.012 0.000 2.495 138 F HA 0.707 5.234 4.527 0.001 0.000 0.327 138 F C -0.335 175.436 175.800 -0.049 0.000 1.103 138 F CA -0.804 57.179 58.000 -0.029 0.000 0.949 138 F CB 1.878 40.821 39.000 -0.095 0.000 1.142 138 F HN 0.264 nan 8.300 nan 0.000 0.457 139 L N 4.359 125.672 121.223 0.149 0.000 2.342 139 L HA 0.447 4.788 4.340 0.001 0.000 0.276 139 L C -0.195 176.731 176.870 0.093 0.000 0.997 139 L CA -0.830 54.065 54.840 0.092 0.000 0.838 139 L CB 0.869 42.969 42.059 0.067 0.000 1.224 139 L HN 0.630 nan 8.230 nan 0.000 0.416 140 K N 4.367 124.810 120.400 0.072 0.000 3.096 140 K HA -0.209 4.111 4.320 0.001 0.000 0.266 140 K C 0.896 177.522 176.600 0.042 0.000 1.043 140 K CA 0.691 57.007 56.287 0.048 0.000 0.758 140 K CB -1.714 30.816 32.500 0.050 0.000 1.260 140 K HN 1.252 nan 8.250 nan 0.000 0.481 141 G N -0.360 108.462 108.800 0.037 0.000 2.162 141 G HA2 -0.312 3.648 3.960 0.001 0.000 0.260 141 G HA3 -0.312 3.648 3.960 0.001 0.000 0.260 141 G C -0.207 174.779 174.900 0.143 0.000 0.976 141 G CA 0.722 45.832 45.100 0.017 0.000 0.655 141 G HN 0.200 nan 8.290 nan 0.000 0.533 142 K N 0.113 120.643 120.400 0.216 0.000 2.345 142 K HA 0.408 4.729 4.320 0.001 0.000 0.255 142 K C 0.342 177.074 176.600 0.219 0.000 0.934 142 K CA -0.971 55.448 56.287 0.219 0.000 0.801 142 K CB 2.037 34.604 32.500 0.113 0.000 1.137 142 K HN 0.390 nan 8.250 nan 0.000 0.424 143 R N 3.787 124.372 120.500 0.142 0.000 2.570 143 R HA 0.178 4.518 4.340 0.001 0.000 0.277 143 R C 0.218 176.480 176.300 -0.063 0.000 1.039 143 R CA 0.046 56.047 56.100 -0.166 0.000 1.065 143 R CB 0.187 30.368 30.300 -0.198 0.000 0.964 143 R HN 0.711 nan 8.270 nan 0.000 0.428 144 I N -0.424 120.095 120.570 -0.085 0.000 3.237 144 I HA 0.407 4.578 4.170 0.001 0.000 0.308 144 I C -0.610 175.530 176.117 0.038 0.000 1.093 144 I CA -1.136 60.166 61.300 0.003 0.000 1.001 144 I CB 1.837 39.845 38.000 0.014 0.000 1.245 144 I HN 0.595 nan 8.210 nan 0.000 0.485 145 H N 3.131 122.189 119.070 -0.020 0.000 2.459 145 H HA 0.624 5.181 4.556 0.001 0.000 0.332 145 H C -1.904 173.428 175.328 0.006 0.000 1.094 145 H CA -0.691 55.349 56.048 -0.013 0.000 1.224 145 H CB 1.707 31.462 29.762 -0.012 0.000 1.449 145 H HN 0.566 nan 8.280 nan 0.000 0.484 146 L N 7.105 127.982 121.223 -0.577 0.000 2.516 146 L HA 0.277 4.618 4.340 0.001 0.000 0.267 146 L C -2.445 174.166 176.870 -0.431 0.000 0.957 146 L CA -1.810 52.775 54.840 -0.424 0.000 0.860 146 L CB 2.667 44.679 42.059 -0.079 0.000 1.265 146 L HN 0.583 nan 8.230 nan 0.000 0.403 147 P HA 0.075 nan 4.420 nan 0.000 0.271 147 P C 0.446 177.682 177.300 -0.106 0.000 1.233 147 P CA -0.331 62.654 63.100 -0.193 0.000 0.789 147 P CB 0.845 32.485 31.700 -0.099 0.000 0.951 148 K N 1.557 121.899 120.400 -0.096 0.000 2.059 148 K HA -0.292 4.028 4.320 0.001 0.000 0.212 148 K C 1.823 178.389 176.600 -0.057 0.000 1.050 148 K CA 2.062 58.299 56.287 -0.083 0.000 0.927 148 K CB -0.191 32.237 32.500 -0.120 0.000 0.714 148 K HN 0.143 nan 8.250 nan 0.000 0.447 149 K N 0.953 121.282 120.400 -0.118 0.000 2.032 149 K HA -0.173 4.147 4.320 0.001 0.000 0.209 149 K C 1.845 178.311 176.600 -0.225 0.000 1.048 149 K CA 2.016 58.174 56.287 -0.215 0.000 0.927 149 K CB -0.097 32.257 32.500 -0.244 0.000 0.712 149 K HN 0.138 nan 8.250 nan 0.000 0.441 150 E N -0.403 119.713 120.200 -0.140 0.000 2.085 150 E HA -0.142 4.208 4.350 0.001 0.000 0.194 150 E C 1.716 178.238 176.600 -0.130 0.000 0.994 150 E CA 1.324 57.643 56.400 -0.136 0.000 0.801 150 E CB -0.374 29.268 29.700 -0.097 0.000 0.743 150 E HN 0.377 nan 8.360 nan 0.000 0.453 151 F N 1.665 121.504 119.950 -0.184 0.000 2.102 151 F HA -0.155 4.372 4.527 0.000 0.000 0.298 151 F C 1.855 177.567 175.800 -0.147 0.000 1.105 151 F CA 1.586 59.504 58.000 -0.136 0.000 1.239 151 F CB -0.011 38.940 39.000 -0.081 0.000 0.991 151 F HN -0.013 nan 8.300 nan 0.000 0.474 152 E N 0.402 120.618 120.200 0.026 0.000 2.077 152 E HA -0.218 4.132 4.350 0.001 0.000 0.193 152 E C 2.362 178.676 176.600 -0.476 0.000 0.989 152 E CA 1.745 58.088 56.400 -0.095 0.000 0.800 152 E CB -0.283 29.392 29.700 -0.043 0.000 0.746 152 E HN 0.499 nan 8.360 nan 0.000 0.452 153 I N 0.700 120.858 120.570 -0.687 0.000 2.286 153 I HA -0.214 3.957 4.170 0.001 0.000 0.245 153 I C 2.440 178.351 176.117 -0.344 0.000 1.104 153 I CA 0.373 61.239 61.300 -0.722 0.000 1.397 153 I CB -0.078 37.559 38.000 -0.605 0.000 1.072 153 I HN 0.131 nan 8.210 nan 0.000 0.417 154 L N 0.754 121.771 121.223 -0.344 0.000 2.046 154 L HA -0.206 4.135 4.340 0.001 0.000 0.208 154 L C 2.244 178.857 176.870 -0.429 0.000 1.077 154 L CA 1.761 56.408 54.840 -0.323 0.000 0.747 154 L CB -0.673 41.185 42.059 -0.336 0.000 0.896 154 L HN 0.159 nan 8.230 nan 0.000 0.432 155 L N -1.121 119.791 121.223 -0.519 0.000 2.017 155 L HA -0.197 4.144 4.340 0.001 0.000 0.208 155 L C 2.327 179.013 176.870 -0.307 0.000 1.073 155 L CA 1.911 56.447 54.840 -0.507 0.000 0.745 155 L CB -1.054 40.727 42.059 -0.464 0.000 0.894 155 L HN 0.366 nan 8.230 nan 0.000 0.432 156 F N -0.348 119.450 119.950 -0.254 0.000 2.126 156 F HA -0.224 4.303 4.527 0.000 0.000 0.299 156 F C 2.083 177.820 175.800 -0.105 0.000 1.096 156 F CA 1.816 59.773 58.000 -0.072 0.000 1.255 156 F CB -0.280 38.805 39.000 0.142 0.000 0.997 156 F HN 0.066 nan 8.300 nan 0.000 0.479 157 L N -0.445 120.714 121.223 -0.107 0.000 2.056 157 L HA -0.172 4.168 4.340 0.001 0.000 0.207 157 L C 2.751 179.426 176.870 -0.325 0.000 1.078 157 L CA 1.146 55.907 54.840 -0.132 0.000 0.749 157 L CB -1.215 40.855 42.059 0.017 0.000 0.901 157 L HN 0.212 nan 8.230 nan 0.000 0.433 158 A N -0.088 122.336 122.820 -0.661 0.000 1.930 158 A HA -0.177 4.144 4.320 0.001 0.000 0.217 158 A C 2.106 179.415 177.584 -0.457 0.000 1.175 158 A CA 1.295 52.721 52.037 -1.018 0.000 0.627 158 A CB -0.348 17.928 19.000 -1.207 0.000 0.815 158 A HN 0.444 nan 8.150 nan 0.000 0.443 159 E N 0.044 119.980 120.200 -0.440 0.000 2.268 159 E HA -0.066 4.285 4.350 0.001 0.000 0.195 159 E C 0.157 176.675 176.600 -0.136 0.000 0.995 159 E CA 0.586 56.846 56.400 -0.233 0.000 0.836 159 E CB -0.037 29.529 29.700 -0.223 0.000 0.763 159 E HN 0.502 nan 8.360 nan 0.000 0.491 160 N N 0.705 119.262 118.700 -0.239 0.000 2.467 160 N HA 0.185 4.925 4.740 0.001 0.000 0.278 160 N C -0.787 174.694 175.510 -0.049 0.000 1.306 160 N CA -0.057 52.892 53.050 -0.168 0.000 0.905 160 N CB 1.077 39.367 38.487 -0.329 0.000 1.236 160 N HN -0.012 nan 8.380 nan 0.000 0.509 161 A N -0.330 122.502 122.820 0.020 0.000 2.531 161 A HA 0.403 4.723 4.320 0.001 0.000 0.236 161 A C 1.464 179.113 177.584 0.108 0.000 1.062 161 A CA 1.056 53.176 52.037 0.138 0.000 0.760 161 A CB -0.171 18.976 19.000 0.244 0.000 0.995 161 A HN 0.540 nan 8.150 nan 0.000 0.501 162 G N 1.300 110.154 108.800 0.090 0.000 2.184 162 G HA2 -0.235 3.725 3.960 0.001 0.000 0.264 162 G HA3 -0.235 3.725 3.960 0.001 0.000 0.264 162 G C 0.162 175.081 174.900 0.031 0.000 0.975 162 G CA 0.935 46.063 45.100 0.048 0.000 0.642 162 G HN 0.895 nan 8.290 nan 0.000 0.536 163 K N -0.152 120.267 120.400 0.032 0.000 2.259 163 K HA 0.632 4.953 4.320 0.001 0.000 0.249 163 K C -0.150 176.467 176.600 0.029 0.000 0.942 163 K CA -0.977 55.327 56.287 0.029 0.000 0.816 163 K CB 2.953 35.468 32.500 0.025 0.000 1.155 163 K HN 0.004 nan 8.250 nan 0.000 0.428 164 V N 2.869 122.803 119.914 0.034 0.000 2.455 164 V HA 0.126 4.247 4.120 0.001 0.000 0.273 164 V C -0.200 175.956 176.094 0.104 0.000 1.045 164 V CA -0.621 61.701 62.300 0.036 0.000 0.976 164 V CB 1.157 32.988 31.823 0.014 0.000 0.993 164 V HN 0.429 nan 8.190 nan 0.000 0.475 165 V N 5.025 125.028 119.914 0.147 0.000 2.357 165 V HA 0.338 4.458 4.120 0.001 0.000 0.284 165 V C 0.618 176.850 176.094 0.230 0.000 1.018 165 V CA -0.557 61.886 62.300 0.238 0.000 0.841 165 V CB 1.832 33.864 31.823 0.348 0.000 0.991 165 V HN 1.034 nan 8.190 nan 0.000 0.437 166 T N 2.031 116.705 114.554 0.201 0.000 2.898 166 T HA 0.174 4.525 4.350 0.001 0.000 0.301 166 T C 1.192 176.012 174.700 0.201 0.000 1.049 166 T CA -0.241 61.954 62.100 0.157 0.000 1.095 166 T CB 1.001 69.947 68.868 0.131 0.000 0.976 166 T HN 0.632 nan 8.240 nan 0.000 0.539 167 R N 0.632 121.227 120.500 0.158 0.000 2.105 167 R HA -0.159 4.181 4.340 0.001 0.000 0.239 167 R C 2.342 178.738 176.300 0.161 0.000 1.135 167 R CA 1.923 58.145 56.100 0.205 0.000 0.967 167 R CB -0.304 30.079 30.300 0.138 0.000 0.861 167 R HN 0.962 nan 8.270 nan 0.000 0.442 168 E N 0.397 120.667 120.200 0.117 0.000 2.058 168 E HA -0.279 4.072 4.350 0.001 0.000 0.194 168 E C 1.818 178.488 176.600 0.116 0.000 0.997 168 E CA 1.610 58.066 56.400 0.093 0.000 0.801 168 E CB 0.011 29.755 29.700 0.073 0.000 0.746 168 E HN 0.061 nan 8.360 nan 0.000 0.450 169 K N 0.807 121.293 120.400 0.144 0.000 2.032 169 K HA -0.142 4.179 4.320 0.001 0.000 0.209 169 K C 2.104 178.797 176.600 0.154 0.000 1.048 169 K CA 1.448 57.822 56.287 0.145 0.000 0.927 169 K CB -0.488 32.136 32.500 0.207 0.000 0.712 169 K HN 0.211 nan 8.250 nan 0.000 0.441 170 L N 0.132 121.512 121.223 0.261 0.000 2.046 170 L HA -0.165 4.176 4.340 0.001 0.000 0.208 170 L C 2.433 179.595 176.870 0.487 0.000 1.077 170 L CA 1.180 56.266 54.840 0.409 0.000 0.747 170 L CB -0.471 41.854 42.059 0.444 0.000 0.896 170 L HN 0.181 nan 8.230 nan 0.000 0.432 171 L N -0.351 121.060 121.223 0.313 0.000 2.042 171 L HA -0.225 4.115 4.340 0.001 0.000 0.210 171 L C 2.423 179.442 176.870 0.249 0.000 1.076 171 L CA 1.448 56.424 54.840 0.226 0.000 0.749 171 L CB -0.405 41.662 42.059 0.014 0.000 0.893 171 L HN 0.335 nan 8.230 nan 0.000 0.432 172 E N -1.352 118.929 120.200 0.136 0.000 2.371 172 E HA -0.077 4.273 4.350 0.001 0.000 0.194 172 E C 1.823 178.411 176.600 -0.020 0.000 1.012 172 E CA 1.068 57.505 56.400 0.063 0.000 0.860 172 E CB 0.135 29.851 29.700 0.028 0.000 0.811 172 E HN 0.449 nan 8.360 nan 0.000 0.502 173 T N 0.058 114.550 114.554 -0.103 0.000 2.983 173 T HA 0.051 4.402 4.350 0.001 0.000 0.250 173 T C 0.894 175.176 174.700 -0.697 0.000 1.037 173 T CA 0.487 62.289 62.100 -0.497 0.000 1.142 173 T CB 0.020 68.357 68.868 -0.884 0.000 0.876 173 T HN 0.063 nan 8.240 nan 0.000 0.455 174 F N -0.085 119.823 119.950 -0.070 0.000 2.641 174 F HA 0.381 4.908 4.527 0.001 0.000 0.302 174 F C -0.033 175.498 175.800 -0.448 0.000 1.098 174 F CA -0.992 56.810 58.000 -0.330 0.000 1.318 174 F CB 0.533 39.174 39.000 -0.597 0.000 1.035 174 F HN 0.115 nan 8.300 nan 0.000 0.551 175 W N 1.003 122.324 121.300 0.036 0.000 2.830 175 W HA 0.249 4.909 4.660 0.001 0.000 0.335 175 W C 0.463 176.976 176.519 -0.009 0.000 1.043 175 W CA -0.735 56.626 57.345 0.028 0.000 1.239 175 W CB 1.264 30.746 29.460 0.037 0.000 1.378 175 W HN 0.044 nan 8.180 nan 0.000 0.456 176 E N 0.675 120.974 120.200 0.164 0.000 2.158 176 E HA -0.103 4.248 4.350 0.001 0.000 0.191 176 E C 0.058 176.719 176.600 0.101 0.000 0.982 176 E CA 0.839 57.292 56.400 0.089 0.000 0.823 176 E CB 0.441 30.167 29.700 0.043 0.000 0.766 176 E HN 0.246 nan 8.360 nan 0.000 0.468 177 D N 0.765 121.250 120.400 0.141 0.000 2.332 177 D HA 0.236 4.877 4.640 0.001 0.000 0.252 177 D C -2.337 174.013 176.300 0.083 0.000 1.050 177 D CA -1.827 52.232 54.000 0.098 0.000 0.970 177 D CB 0.669 41.523 40.800 0.091 0.000 1.141 177 D HN -0.182 nan 8.370 nan 0.000 0.485 178 P HA 0.153 nan 4.420 nan 0.000 0.271 178 P C -0.720 176.553 177.300 -0.046 0.000 1.216 178 P CA -0.271 62.827 63.100 -0.004 0.000 0.771 178 P CB 0.774 32.471 31.700 -0.006 0.000 0.864 179 V N -0.544 119.298 119.914 -0.120 0.000 3.114 179 V HA 0.621 4.742 4.120 0.001 0.000 0.308 179 V C -0.179 175.789 176.094 -0.211 0.000 1.168 179 V CA -1.033 61.142 62.300 -0.209 0.000 1.015 179 V CB 1.752 33.301 31.823 -0.456 0.000 1.050 179 V HN 0.467 nan 8.190 nan 0.000 0.433 180 S N 1.978 117.567 115.700 -0.185 0.000 2.562 180 S HA 0.384 4.854 4.470 0.001 0.000 0.281 180 S C -1.360 173.127 174.600 -0.189 0.000 1.333 180 S CA -0.382 57.732 58.200 -0.143 0.000 1.052 180 S CB 1.033 64.174 63.200 -0.099 0.000 0.884 180 S HN 0.779 nan 8.310 nan 0.000 0.506 181 P HA -0.144 nan 4.420 nan 0.000 0.219 181 P C 1.314 178.555 177.300 -0.098 0.000 1.146 181 P CA 1.074 64.106 63.100 -0.113 0.000 0.808 181 P CB -0.036 31.635 31.700 -0.048 0.000 0.779 182 R N -0.456 119.997 120.500 -0.077 0.000 2.200 182 R HA -0.074 4.266 4.340 0.001 0.000 0.234 182 R C 1.460 177.720 176.300 -0.066 0.000 1.127 182 R CA 1.278 57.352 56.100 -0.044 0.000 0.989 182 R CB -1.566 28.716 30.300 -0.031 0.000 0.869 182 R HN 0.060 nan 8.270 nan 0.000 0.459 183 V N 1.202 121.022 119.914 -0.157 0.000 2.490 183 V HA -0.194 3.926 4.120 0.001 0.000 0.250 183 V C 2.445 178.471 176.094 -0.113 0.000 1.061 183 V CA 1.480 63.672 62.300 -0.180 0.000 1.064 183 V CB -0.142 31.428 31.823 -0.423 0.000 0.670 183 V HN 0.210 nan 8.190 nan 0.000 0.461 184 V N 0.426 120.244 119.914 -0.160 0.000 2.358 184 V HA -0.236 3.884 4.120 0.001 0.000 0.246 184 V C 2.175 178.295 176.094 0.044 0.000 1.047 184 V CA 2.215 64.531 62.300 0.028 0.000 1.035 184 V CB -0.736 31.135 31.823 0.081 0.000 0.658 184 V HN 0.541 nan 8.190 nan 0.000 0.452 185 D N -0.065 120.368 120.400 0.056 0.000 2.149 185 D HA -0.152 4.488 4.640 0.001 0.000 0.198 185 D C 2.238 178.549 176.300 0.018 0.000 0.990 185 D CA 1.804 55.846 54.000 0.069 0.000 0.839 185 D CB -0.345 40.511 40.800 0.093 0.000 0.948 185 D HN 0.364 nan 8.370 nan 0.000 0.460 186 T N -0.249 114.319 114.554 0.023 0.000 2.777 186 T HA -0.085 4.266 4.350 0.001 0.000 0.266 186 T C 2.162 176.877 174.700 0.026 0.000 1.040 186 T CA 0.570 62.687 62.100 0.027 0.000 1.141 186 T CB -0.312 68.579 68.868 0.037 0.000 0.868 186 T HN -0.022 nan 8.240 nan 0.000 0.444 187 V N 1.910 121.856 119.914 0.054 0.000 2.343 187 V HA -0.130 3.990 4.120 0.001 0.000 0.247 187 V C 2.472 178.533 176.094 -0.055 0.000 1.051 187 V CA 1.180 63.502 62.300 0.037 0.000 1.036 187 V CB -0.534 31.360 31.823 0.119 0.000 0.654 187 V HN 0.439 nan 8.190 nan 0.000 0.451 188 I N 0.175 120.669 120.570 -0.126 0.000 2.286 188 I HA -0.231 3.939 4.170 0.001 0.000 0.248 188 I C 2.432 178.478 176.117 -0.118 0.000 1.115 188 I CA 1.748 62.910 61.300 -0.230 0.000 1.392 188 I CB -1.119 36.563 38.000 -0.531 0.000 1.065 188 I HN 0.400 nan 8.210 nan 0.000 0.418 189 K N 1.149 121.512 120.400 -0.061 0.000 2.057 189 K HA -0.157 4.163 4.320 0.001 0.000 0.207 189 K C 2.281 178.872 176.600 -0.014 0.000 1.049 189 K CA 1.213 57.488 56.287 -0.020 0.000 0.931 189 K CB 0.042 32.544 32.500 0.002 0.000 0.714 189 K HN 0.204 nan 8.250 nan 0.000 0.440 190 R N 0.283 120.774 120.500 -0.015 0.000 2.092 190 R HA -0.035 4.305 4.340 0.001 0.000 0.231 190 R C 2.369 178.657 176.300 -0.020 0.000 1.119 190 R CA 1.421 57.516 56.100 -0.007 0.000 0.970 190 R CB -0.274 30.025 30.300 -0.002 0.000 0.864 190 R HN 0.256 nan 8.270 nan 0.000 0.440 191 I N 0.405 120.949 120.570 -0.044 0.000 2.179 191 I HA -0.272 3.899 4.170 0.001 0.000 0.242 191 I C 2.450 178.554 176.117 -0.023 0.000 1.088 191 I CA 1.364 62.633 61.300 -0.051 0.000 1.357 191 I CB -0.244 37.707 38.000 -0.082 0.000 1.051 191 I HN 0.114 nan 8.210 nan 0.000 0.409 192 R N 0.904 121.392 120.500 -0.019 0.000 2.091 192 R HA -0.176 4.164 4.340 0.001 0.000 0.238 192 R C 2.294 178.605 176.300 0.018 0.000 1.136 192 R CA 1.405 57.509 56.100 0.007 0.000 0.959 192 R CB -0.218 30.083 30.300 0.001 0.000 0.856 192 R HN 0.350 nan 8.270 nan 0.000 0.437 193 K N -0.074 120.333 120.400 0.012 0.000 2.147 193 K HA -0.082 4.238 4.320 0.001 0.000 0.205 193 K C 2.041 178.657 176.600 0.027 0.000 1.049 193 K CA 1.316 57.615 56.287 0.021 0.000 0.936 193 K CB -0.049 32.464 32.500 0.020 0.000 0.722 193 K HN 0.161 nan 8.250 nan 0.000 0.446 194 A N 1.351 124.183 122.820 0.020 0.000 1.970 194 A HA -0.045 4.275 4.320 0.001 0.000 0.216 194 A C 1.996 179.597 177.584 0.027 0.000 1.170 194 A CA 1.086 53.137 52.037 0.023 0.000 0.645 194 A CB -0.361 18.642 19.000 0.004 0.000 0.816 194 A HN 0.457 nan 8.150 nan 0.000 0.447 195 I N -4.828 115.761 120.570 0.032 0.000 4.312 195 I HA 0.269 4.439 4.170 0.001 0.000 0.324 195 I C -0.316 175.875 176.117 0.124 0.000 1.298 195 I CA -0.226 61.106 61.300 0.053 0.000 1.231 195 I CB 0.163 38.167 38.000 0.006 0.000 1.152 195 I HN -0.104 nan 8.210 nan 0.000 0.421 196 E N 2.446 122.709 120.200 0.104 0.000 2.313 196 E HA 0.120 4.470 4.350 0.001 0.000 0.272 196 E C -0.184 176.452 176.600 0.061 0.000 1.038 196 E CA -0.266 56.194 56.400 0.099 0.000 0.863 196 E CB 1.471 31.204 29.700 0.055 0.000 1.060 196 E HN 0.198 nan 8.360 nan 0.000 0.402 197 D N 0.550 120.975 120.400 0.043 0.000 2.178 197 D HA -0.103 4.537 4.640 0.001 0.000 0.202 197 D C -0.186 176.123 176.300 0.016 0.000 0.974 197 D CA 1.387 55.404 54.000 0.027 0.000 0.841 197 D CB 0.462 41.269 40.800 0.013 0.000 0.953 197 D HN 0.297 nan 8.370 nan 0.000 0.478 198 D N -0.845 119.559 120.400 0.007 0.000 2.375 198 D HA 0.133 4.773 4.640 0.001 0.000 0.241 198 D C -2.595 173.706 176.300 0.002 0.000 1.361 198 D CA -1.639 52.363 54.000 0.003 0.000 0.995 198 D CB 1.868 42.666 40.800 -0.004 0.000 1.312 198 D HN -0.232 nan 8.370 nan 0.000 0.576 199 P HA 0.126 nan 4.420 nan 0.000 0.297 199 P C 0.130 177.433 177.300 0.006 0.000 1.544 199 P CA 0.423 63.528 63.100 0.009 0.000 0.798 199 P CB -0.017 31.691 31.700 0.013 0.000 1.757 200 N N -0.413 118.286 118.700 -0.002 0.000 2.104 200 N HA 0.073 4.814 4.740 0.001 0.000 0.227 200 N C 0.324 175.826 175.510 -0.013 0.000 1.321 200 N CA 0.123 53.172 53.050 -0.003 0.000 0.877 200 N CB 0.762 39.248 38.487 -0.002 0.000 1.117 200 N HN 0.276 nan 8.380 nan 0.000 0.486 201 R N 1.026 121.511 120.500 -0.024 0.000 2.681 201 R HA 0.463 4.803 4.340 0.001 0.000 0.277 201 R C -2.875 173.387 176.300 -0.062 0.000 1.563 201 R CA -1.209 54.866 56.100 -0.041 0.000 1.673 201 R CB 0.133 30.407 30.300 -0.042 0.000 1.258 201 R HN -0.235 nan 8.270 nan 0.000 0.650 202 P HA -0.104 nan 4.420 nan 0.000 0.261 202 P C -0.089 177.116 177.300 -0.158 0.000 1.165 202 P CA 0.049 63.101 63.100 -0.080 0.000 0.759 202 P CB 0.792 32.460 31.700 -0.053 0.000 0.772 203 R N 2.246 122.602 120.500 -0.241 0.000 2.195 203 R HA 0.018 4.358 4.340 0.001 0.000 0.197 203 R C 0.683 176.605 176.300 -0.630 0.000 0.990 203 R CA 0.777 56.611 56.100 -0.444 0.000 1.048 203 R CB -0.008 29.945 30.300 -0.578 0.000 0.997 203 R HN 0.394 nan 8.270 nan 0.000 0.502 204 Y N 0.089 120.201 120.300 -0.314 0.000 2.422 204 Y HA 0.359 4.909 4.550 0.001 0.000 0.291 204 Y C 0.678 176.234 175.900 -0.574 0.000 1.144 204 Y CA 0.055 57.787 58.100 -0.614 0.000 1.208 204 Y CB 0.761 38.909 38.460 -0.520 0.000 1.195 204 Y HN -0.152 nan 8.280 nan 0.000 0.535 205 I N 2.243 122.750 120.570 -0.105 0.000 2.359 205 I HA 0.245 4.415 4.170 0.001 0.000 0.284 205 I C -0.750 175.365 176.117 -0.003 0.000 1.018 205 I CA -0.789 60.493 61.300 -0.030 0.000 1.173 205 I CB 0.874 38.894 38.000 0.034 0.000 1.326 205 I HN -0.177 nan 8.210 nan 0.000 0.462 206 K N 4.295 124.690 120.400 -0.009 0.000 2.123 206 K HA 0.492 4.812 4.320 0.001 0.000 0.259 206 K C -0.253 176.378 176.600 0.052 0.000 0.960 206 K CA -0.626 55.651 56.287 -0.016 0.000 0.872 206 K CB 1.862 34.303 32.500 -0.098 0.000 1.079 206 K HN 0.373 nan 8.250 nan 0.000 0.440 207 T N 2.913 117.476 114.554 0.015 0.000 2.806 207 T HA 0.388 4.738 4.350 0.001 0.000 0.290 207 T C 0.237 174.812 174.700 -0.209 0.000 0.966 207 T CA -0.497 61.552 62.100 -0.085 0.000 1.060 207 T CB 0.416 69.266 68.868 -0.030 0.000 0.927 207 T HN 0.212 nan 8.240 nan 0.000 0.485 208 I N 3.634 124.013 120.570 -0.318 0.000 2.389 208 I HA 0.207 4.378 4.170 0.001 0.000 0.288 208 I C 0.009 175.964 176.117 -0.270 0.000 0.999 208 I CA -0.894 60.129 61.300 -0.460 0.000 1.129 208 I CB 1.093 38.717 38.000 -0.627 0.000 1.288 208 I HN 0.886 nan 8.210 nan 0.000 0.444 209 W N 5.647 126.907 121.300 -0.066 0.000 5.078 209 W HA -0.247 4.413 4.660 0.000 0.000 0.343 209 W C 1.374 177.850 176.519 -0.071 0.000 1.232 209 W CA 1.163 58.474 57.345 -0.055 0.000 0.864 209 W CB -2.152 27.282 29.460 -0.042 0.000 2.304 209 W HN 0.999 nan 8.180 nan 0.000 1.560 210 G N -0.982 107.842 108.800 0.041 0.000 2.180 210 G HA2 -0.222 3.739 3.960 0.001 0.000 0.263 210 G HA3 -0.222 3.739 3.960 0.001 0.000 0.263 210 G C 0.635 175.513 174.900 -0.037 0.000 0.989 210 G CA 1.205 46.295 45.100 -0.017 0.000 0.692 210 G HN 1.298 nan 8.290 nan 0.000 0.526 211 V N -3.975 115.922 119.914 -0.028 0.000 3.548 211 V HA 0.753 4.873 4.120 0.001 0.000 0.279 211 V C 1.022 177.059 176.094 -0.096 0.000 1.446 211 V CA 1.112 63.402 62.300 -0.017 0.000 1.023 211 V CB 0.478 32.352 31.823 0.083 0.000 0.820 211 V HN 1.548 nan 8.190 nan 0.000 0.438 212 G N -1.152 107.500 108.800 -0.247 0.000 2.682 212 G HA2 0.671 4.631 3.960 0.001 0.000 0.303 212 G HA3 0.671 4.631 3.960 0.001 0.000 0.303 212 G C -2.051 172.470 174.900 -0.631 0.000 1.341 212 G CA -0.690 44.227 45.100 -0.306 0.000 0.784 212 G HN 0.095 nan 8.290 nan 0.000 0.497 216 T N 2.874 117.053 114.554 -0.625 0.000 2.786 216 T HA 0.729 5.079 4.350 0.001 0.000 0.283 216 T C 0.449 174.822 174.700 -0.545 0.000 0.992 216 T CA -0.231 61.639 62.100 -0.383 0.000 0.954 216 T CB 1.320 70.023 68.868 -0.274 0.000 0.934 216 T HN 0.978 nan 8.240 nan 0.000 0.440 217 G N 0.000 108.699 108.800 -0.169 0.000 5.446 217 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 217 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 217 G CA 0.000 45.142 45.100 0.070 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925