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 1bxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIDSALNWDG EMTVTRFDSK TGAHFVIRLD STQLGPAAGG TRAAQYSQLA DATA SEQUENCE DALTDAGKLA GAMTLKMAVS NLPMGGGKSV IALPAPRHSI DPSTWARILR DATA SEQUENCE IHAENIDKLS GNYWTGPDVN TNSADMDTLN DTTEFVFGRS LERGGAGSSA DATA SEQUENCE FTTAVGVFEA MKATVAHRGL GSLDGLTVLV QGLGAVGGSL ASLAAEAGAQ DATA SEQUENCE LLVADTDTER VAHAVALGHT AVALEDVLST PCDVFAPCAM GGVITTEVAR DATA SEQUENCE TLDCSVVAGA ANNVIADEAA SDILHARGIL YAPDFVANAG GAIHLVGREV DATA SEQUENCE LGWSESVVHE RAVAIGDTLN QVFEISDNDG VTPDEAARTL AGRRAREAS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.029 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 I N 3.471 124.017 120.570 -0.039 0.000 2.151 2 I HA -0.107 4.059 4.170 -0.006 0.000 0.243 2 I C 1.839 177.941 176.117 -0.025 0.000 1.080 2 I CA 1.858 63.132 61.300 -0.044 0.000 1.339 2 I CB -1.304 36.667 38.000 -0.047 0.000 1.039 2 I HN 0.775 nan 8.210 nan 0.000 0.409 3 D N -0.268 120.123 120.400 -0.015 0.000 2.116 3 D HA -0.172 4.464 4.640 -0.006 0.000 0.193 3 D C 2.439 178.744 176.300 0.008 0.000 0.998 3 D CA 1.534 55.533 54.000 -0.002 0.000 0.836 3 D CB -0.357 40.442 40.800 -0.001 0.000 0.951 3 D HN 0.140 nan 8.370 nan 0.000 0.449 4 S N -0.730 114.973 115.700 0.004 0.000 2.383 4 S HA -0.073 4.393 4.470 -0.006 0.000 0.227 4 S C 1.977 176.589 174.600 0.020 0.000 1.026 4 S CA 0.982 59.191 58.200 0.014 0.000 0.981 4 S CB -0.213 62.991 63.200 0.007 0.000 0.818 4 S HN 0.348 nan 8.310 nan 0.000 0.472 5 A N 0.754 123.571 122.820 -0.005 0.000 2.015 5 A HA 0.111 4.427 4.320 -0.006 0.000 0.219 5 A C 1.881 179.466 177.584 0.002 0.000 1.163 5 A CA 0.880 52.901 52.037 -0.027 0.000 0.646 5 A CB -0.441 18.518 19.000 -0.068 0.000 0.806 5 A HN 0.515 nan 8.150 nan 0.000 0.448 6 L N -0.765 120.470 121.223 0.020 0.000 2.492 6 L HA 0.020 4.356 4.340 -0.006 0.000 0.223 6 L C 0.413 177.343 176.870 0.101 0.000 1.132 6 L CA 0.168 55.040 54.840 0.053 0.000 0.850 6 L CB -0.339 41.738 42.059 0.029 0.000 0.966 6 L HN 0.233 nan 8.230 nan 0.000 0.454 7 N N 0.107 118.864 118.700 0.095 0.000 3.303 7 N HA 0.059 4.795 4.740 -0.006 0.000 0.304 7 N C -0.850 174.762 175.510 0.170 0.000 1.302 7 N CA -0.191 52.920 53.050 0.101 0.000 1.213 7 N CB 0.001 38.524 38.487 0.060 0.000 1.481 7 N HN 0.191 nan 8.380 nan 0.000 0.546 8 W N 0.280 121.570 121.300 -0.017 0.000 2.639 8 W HA 0.381 5.036 4.660 -0.009 0.000 0.347 8 W C 0.037 176.545 176.519 -0.017 0.000 1.067 8 W CA -0.762 56.572 57.345 -0.017 0.000 1.218 8 W CB 1.095 30.542 29.460 -0.022 0.000 1.393 8 W HN 0.110 nan 8.180 nan 0.000 0.557 9 D N 2.595 122.685 120.400 -0.517 0.000 2.325 9 D HA 0.129 4.765 4.640 -0.006 0.000 0.225 9 D C 0.837 176.507 176.300 -1.050 0.000 1.096 9 D CA 0.171 53.799 54.000 -0.619 0.000 0.844 9 D CB 0.122 40.698 40.800 -0.373 0.000 0.925 9 D HN 0.458 nan 8.370 nan 0.000 0.513 10 G N 0.477 107.929 108.800 -2.246 0.000 2.636 10 G HA2 -0.035 3.921 3.960 -0.006 0.000 0.246 10 G HA3 -0.035 3.921 3.960 -0.006 0.000 0.246 10 G C 0.896 175.359 174.900 -0.727 0.000 1.216 10 G CA -0.349 43.369 45.100 -2.303 0.000 0.854 10 G HN 0.011 nan 8.290 nan 0.000 0.572 11 E N -0.789 119.211 120.200 -0.333 0.000 2.204 11 E HA -0.000 4.346 4.350 -0.006 0.000 0.194 11 E C 0.844 177.453 176.600 0.015 0.000 0.989 11 E CA 0.742 57.077 56.400 -0.109 0.000 0.824 11 E CB 0.058 29.731 29.700 -0.045 0.000 0.756 11 E HN 0.440 nan 8.360 nan 0.000 0.477 12 M N -0.465 119.235 119.600 0.166 0.000 2.529 12 M HA 0.095 4.571 4.480 -0.006 0.000 0.291 12 M C -1.894 174.566 176.300 0.266 0.000 1.093 12 M CA -0.140 55.275 55.300 0.191 0.000 0.890 12 M CB 2.105 34.756 32.600 0.084 0.000 1.794 12 M HN -0.265 nan 8.290 nan 0.000 0.524 13 T N 3.299 117.957 114.554 0.173 0.000 2.792 13 T HA 0.672 5.018 4.350 -0.006 0.000 0.280 13 T C -1.031 173.677 174.700 0.013 0.000 0.990 13 T CA -0.537 61.597 62.100 0.057 0.000 0.960 13 T CB 1.772 70.665 68.868 0.042 0.000 0.939 13 T HN 0.425 nan 8.240 nan 0.000 0.439 14 V N 3.989 123.888 119.914 -0.024 0.000 2.513 14 V HA 0.811 4.927 4.120 -0.006 0.000 0.299 14 V C 0.215 176.316 176.094 0.012 0.000 1.035 14 V CA -0.636 61.659 62.300 -0.008 0.000 0.889 14 V CB 1.909 33.720 31.823 -0.020 0.000 0.988 14 V HN 1.144 nan 8.190 nan 0.000 0.440 15 T N 2.641 117.219 114.554 0.041 0.000 2.900 15 T HA 0.824 5.170 4.350 -0.006 0.000 0.303 15 T C -0.854 173.914 174.700 0.114 0.000 1.142 15 T CA -0.927 61.228 62.100 0.091 0.000 1.007 15 T CB 2.490 71.411 68.868 0.087 0.000 1.156 15 T HN 0.716 nan 8.240 nan 0.000 0.490 16 R N 1.018 121.636 120.500 0.196 0.000 2.680 16 R HA 0.672 5.009 4.340 -0.006 0.000 0.269 16 R C -2.217 174.275 176.300 0.321 0.000 1.026 16 R CA -0.913 55.285 56.100 0.162 0.000 0.889 16 R CB 1.957 32.236 30.300 -0.035 0.000 1.241 16 R HN 0.659 nan 8.270 nan 0.000 0.463 17 F N 2.411 122.367 119.950 0.009 0.000 2.529 17 F HA 0.385 4.907 4.527 -0.008 0.000 0.320 17 F C -1.236 174.533 175.800 -0.053 0.000 1.118 17 F CA -1.266 56.645 58.000 -0.147 0.000 0.915 17 F CB 1.808 40.646 39.000 -0.271 0.000 1.161 17 F HN 0.513 nan 8.300 nan 0.000 0.445 18 D N 3.845 123.810 120.400 -0.725 0.000 2.454 18 D HA 0.272 4.909 4.640 -0.006 0.000 0.225 18 D C 0.701 176.418 176.300 -0.971 0.000 1.081 18 D CA 0.062 53.696 54.000 -0.612 0.000 0.864 18 D CB 1.616 42.356 40.800 -0.100 0.000 1.040 18 D HN 0.513 nan 8.370 nan 0.000 0.517 19 S N 3.422 118.540 115.700 -0.970 0.000 2.380 19 S HA -0.264 4.202 4.470 -0.006 0.000 0.229 19 S C 1.691 176.136 174.600 -0.259 0.000 1.050 19 S CA 1.427 59.284 58.200 -0.572 0.000 1.100 19 S CB -0.095 62.967 63.200 -0.229 0.000 0.984 19 S HN 0.601 nan 8.310 nan 0.000 0.434 20 K N -0.236 120.053 120.400 -0.184 0.000 2.034 20 K HA -0.185 4.131 4.320 -0.006 0.000 0.214 20 K C 2.263 178.830 176.600 -0.056 0.000 1.051 20 K CA 2.013 58.247 56.287 -0.089 0.000 0.931 20 K CB -0.364 32.094 32.500 -0.071 0.000 0.715 20 K HN 0.664 nan 8.250 nan 0.000 0.446 21 T N -4.195 110.319 114.554 -0.066 0.000 3.035 21 T HA 0.159 4.505 4.350 -0.006 0.000 0.259 21 T C 1.333 176.037 174.700 0.006 0.000 1.078 21 T CA 0.634 62.730 62.100 -0.007 0.000 1.132 21 T CB 0.355 69.242 68.868 0.031 0.000 0.900 21 T HN 0.395 nan 8.240 nan 0.000 0.480 22 G N 1.478 110.250 108.800 -0.046 0.000 2.136 22 G HA2 0.018 3.974 3.960 -0.006 0.000 0.242 22 G HA3 0.018 3.974 3.960 -0.006 0.000 0.242 22 G C 0.161 175.163 174.900 0.170 0.000 0.989 22 G CA -0.100 45.064 45.100 0.106 0.000 0.682 22 G HN 1.153 nan 8.290 nan 0.000 0.522 23 A N 0.556 123.388 122.820 0.021 0.000 2.327 23 A HA 0.716 5.032 4.320 -0.006 0.000 0.283 23 A C 0.231 177.780 177.584 -0.060 0.000 1.127 23 A CA -0.430 51.573 52.037 -0.057 0.000 0.810 23 A CB 0.477 19.326 19.000 -0.252 0.000 1.066 23 A HN 0.454 nan 8.150 nan 0.000 0.492 24 H N 0.554 119.582 119.070 -0.070 0.000 2.479 24 H HA 0.521 5.073 4.556 -0.007 0.000 0.335 24 H C -1.433 173.730 175.328 -0.276 0.000 1.142 24 H CA 0.304 56.391 56.048 0.065 0.000 1.234 24 H CB 1.344 31.153 29.762 0.079 0.000 1.503 24 H HN 0.547 nan 8.280 nan 0.000 0.510 25 F N 0.886 120.915 119.950 0.133 0.000 2.540 25 F HA 0.362 4.888 4.527 -0.003 0.000 0.317 25 F C -0.257 175.557 175.800 0.023 0.000 1.104 25 F CA -0.762 57.264 58.000 0.042 0.000 0.913 25 F CB 1.706 40.730 39.000 0.040 0.000 1.170 25 F HN 0.091 nan 8.300 nan 0.000 0.450 26 V N 4.276 124.257 119.914 0.112 0.000 2.789 26 V HA 0.594 4.710 4.120 -0.006 0.000 0.311 26 V C -0.494 175.592 176.094 -0.012 0.000 1.073 26 V CA -0.844 61.460 62.300 0.005 0.000 0.921 26 V CB 2.463 34.215 31.823 -0.117 0.000 1.009 26 V HN 0.587 nan 8.190 nan 0.000 0.426 27 I N 3.813 124.339 120.570 -0.074 0.000 2.529 27 I HA 0.522 4.688 4.170 -0.006 0.000 0.284 27 I C -0.512 175.469 176.117 -0.227 0.000 1.088 27 I CA -0.519 60.674 61.300 -0.178 0.000 1.062 27 I CB 1.891 39.776 38.000 -0.191 0.000 1.218 27 I HN 0.479 nan 8.210 nan 0.000 0.442 28 R N 5.405 125.740 120.500 -0.275 0.000 2.445 28 R HA 0.640 4.977 4.340 -0.006 0.000 0.308 28 R C -1.294 174.974 176.300 -0.052 0.000 0.961 28 R CA -1.056 54.894 56.100 -0.251 0.000 0.862 28 R CB 2.499 32.388 30.300 -0.686 0.000 1.144 28 R HN 0.360 nan 8.270 nan 0.000 0.447 29 L N 2.958 124.288 121.223 0.178 0.000 2.297 29 L HA 0.154 4.490 4.340 -0.006 0.000 0.277 29 L C 0.833 177.914 176.870 0.351 0.000 1.040 29 L CA 0.207 55.163 54.840 0.192 0.000 0.867 29 L CB 1.122 43.233 42.059 0.086 0.000 1.244 29 L HN 0.638 nan 8.230 nan 0.000 0.433 30 D N 0.903 121.506 120.400 0.339 0.000 2.084 30 D HA -0.072 4.564 4.640 -0.006 0.000 0.194 30 D C 0.373 176.670 176.300 -0.006 0.000 0.990 30 D CA 1.169 55.288 54.000 0.197 0.000 0.826 30 D CB 0.477 41.426 40.800 0.248 0.000 0.971 30 D HN 0.371 nan 8.370 nan 0.000 0.453 31 S N -2.744 112.981 115.700 0.041 0.000 2.542 31 S HA 0.395 4.861 4.470 -0.006 0.000 0.276 31 S C -0.530 174.097 174.600 0.045 0.000 1.148 31 S CA -0.299 57.905 58.200 0.007 0.000 0.886 31 S CB 1.447 64.639 63.200 -0.014 0.000 1.109 31 S HN 0.188 nan 8.310 nan 0.000 0.458 32 T N 1.038 115.611 114.554 0.032 0.000 3.339 32 T HA 0.269 4.615 4.350 -0.006 0.000 0.292 32 T C 0.937 175.653 174.700 0.026 0.000 1.012 32 T CA -0.192 61.937 62.100 0.048 0.000 0.937 32 T CB 0.366 69.264 68.868 0.051 0.000 1.164 32 T HN 0.563 nan 8.240 nan 0.000 0.509 33 Q N 0.688 120.495 119.800 0.011 0.000 2.123 33 Q HA 0.127 4.463 4.340 -0.006 0.000 0.199 33 Q C 1.685 177.688 176.000 0.003 0.000 0.966 33 Q CA 1.101 56.904 55.803 0.000 0.000 0.845 33 Q CB -0.111 28.620 28.738 -0.012 0.000 0.907 33 Q HN 0.643 nan 8.270 nan 0.000 0.439 34 L N -0.844 120.384 121.223 0.008 0.000 2.375 34 L HA 0.293 4.629 4.340 -0.006 0.000 0.215 34 L C 1.075 177.948 176.870 0.005 0.000 1.108 34 L CA 0.501 55.343 54.840 0.004 0.000 0.830 34 L CB 0.433 42.494 42.059 0.004 0.000 0.959 34 L HN 0.323 nan 8.230 nan 0.000 0.457 35 G N -1.054 107.757 108.800 0.019 0.000 2.323 35 G HA2 0.175 4.131 3.960 -0.006 0.000 0.291 35 G HA3 0.175 4.131 3.960 -0.006 0.000 0.291 35 G C -3.046 171.890 174.900 0.061 0.000 1.278 35 G CA -0.778 44.335 45.100 0.023 0.000 0.860 35 G HN -0.347 nan 8.290 nan 0.000 0.504 36 P HA 0.409 nan 4.420 nan 0.000 0.267 36 P C 0.206 177.637 177.300 0.217 0.000 1.200 36 P CA 0.492 63.700 63.100 0.181 0.000 0.772 36 P CB 0.668 32.559 31.700 0.318 0.000 0.855 37 A N 1.995 124.974 122.820 0.265 0.000 2.407 37 A HA 0.573 4.889 4.320 -0.006 0.000 0.248 37 A C 0.144 177.989 177.584 0.434 0.000 1.082 37 A CA 0.236 52.459 52.037 0.311 0.000 0.785 37 A CB -0.187 19.001 19.000 0.315 0.000 1.020 37 A HN 0.654 nan 8.150 nan 0.000 0.489 38 A N 0.378 123.437 122.820 0.399 0.000 2.549 38 A HA 0.914 5.230 4.320 -0.006 0.000 0.297 38 A C -0.182 177.646 177.584 0.408 0.000 1.061 38 A CA 0.037 52.315 52.037 0.402 0.000 0.690 38 A CB 1.560 20.813 19.000 0.422 0.000 1.287 38 A HN 2.558 nan 8.150 nan 0.000 0.402 39 G N -0.448 108.605 108.800 0.421 0.000 2.404 39 G HA2 0.609 4.565 3.960 -0.006 0.000 0.298 39 G HA3 0.609 4.565 3.960 -0.006 0.000 0.298 39 G C -0.092 175.021 174.900 0.355 0.000 1.577 39 G CA 0.239 45.556 45.100 0.363 0.000 0.847 39 G HN 1.523 nan 8.290 nan 0.000 0.598 40 G N -0.717 108.249 108.800 0.276 0.000 2.683 40 G HA2 0.495 4.451 3.960 -0.006 0.000 0.260 40 G HA3 0.495 4.451 3.960 -0.006 0.000 0.260 40 G C -0.064 174.999 174.900 0.271 0.000 1.238 40 G CA 0.128 45.381 45.100 0.254 0.000 0.934 40 G HN 0.776 nan 8.290 nan 0.000 0.534 41 T N 0.328 115.027 114.554 0.242 0.000 2.753 41 T HA 0.406 4.752 4.350 -0.006 0.000 0.297 41 T C 0.240 175.031 174.700 0.152 0.000 0.981 41 T CA -0.219 62.008 62.100 0.211 0.000 0.956 41 T CB 0.796 69.806 68.868 0.238 0.000 0.936 41 T HN 0.468 nan 8.240 nan 0.000 0.463 42 R N 2.443 123.014 120.500 0.119 0.000 2.294 42 R HA 0.656 4.992 4.340 -0.006 0.000 0.319 42 R C -0.691 175.678 176.300 0.116 0.000 0.984 42 R CA -0.419 55.757 56.100 0.126 0.000 0.861 42 R CB 0.676 31.054 30.300 0.129 0.000 1.104 42 R HN 0.665 nan 8.270 nan 0.000 0.451 43 A N 3.361 126.275 122.820 0.156 0.000 2.267 43 A HA 0.780 5.096 4.320 -0.006 0.000 0.315 43 A C -0.952 176.723 177.584 0.152 0.000 1.297 43 A CA -0.160 51.985 52.037 0.180 0.000 0.865 43 A CB 1.027 20.237 19.000 0.350 0.000 1.165 43 A HN 0.864 nan 8.150 nan 0.000 0.513 44 A N 2.078 125.002 122.820 0.173 0.000 2.568 44 A HA 0.742 5.058 4.320 -0.006 0.000 0.291 44 A C -0.903 176.723 177.584 0.071 0.000 1.159 44 A CA -0.546 51.541 52.037 0.082 0.000 0.679 44 A CB 0.778 19.753 19.000 -0.042 0.000 1.285 44 A HN 0.732 nan 8.150 nan 0.000 0.428 45 Q N 0.185 119.923 119.800 -0.103 0.000 2.303 45 Q HA 0.555 4.891 4.340 -0.006 0.000 0.257 45 Q C -1.850 173.987 176.000 -0.271 0.000 0.941 45 Q CA -0.123 55.631 55.803 -0.081 0.000 0.931 45 Q CB 0.768 29.455 28.738 -0.084 0.000 1.215 45 Q HN 0.599 nan 8.270 nan 0.000 0.437 46 Y N 0.605 120.891 120.300 -0.023 0.000 2.446 46 Y HA 0.186 4.733 4.550 -0.005 0.000 0.338 46 Y C 1.159 177.038 175.900 -0.034 0.000 1.055 46 Y CA -0.440 57.641 58.100 -0.032 0.000 1.101 46 Y CB 2.027 40.457 38.460 -0.050 0.000 1.221 46 Y HN 0.637 nan 8.280 nan 0.000 0.460 47 S N 0.414 116.172 115.700 0.098 0.000 2.355 47 S HA -0.051 4.416 4.470 -0.006 0.000 0.222 47 S C 0.060 174.685 174.600 0.040 0.000 1.031 47 S CA 1.212 59.437 58.200 0.043 0.000 0.993 47 S CB -0.010 63.204 63.200 0.023 0.000 0.859 47 S HN 0.681 nan 8.310 nan 0.000 0.453 48 Q N -1.243 118.591 119.800 0.057 0.000 2.495 48 Q HA 0.423 4.759 4.340 -0.006 0.000 0.287 48 Q C 0.190 176.153 176.000 -0.062 0.000 1.078 48 Q CA -0.474 55.319 55.803 -0.016 0.000 0.793 48 Q CB 1.634 30.353 28.738 -0.031 0.000 1.459 48 Q HN 0.148 nan 8.270 nan 0.000 0.422 49 L N 1.213 122.338 121.223 -0.164 0.000 2.093 49 L HA -0.027 4.309 4.340 -0.006 0.000 0.208 49 L C 1.864 178.613 176.870 -0.201 0.000 1.085 49 L CA 2.433 57.122 54.840 -0.252 0.000 0.755 49 L CB -0.418 41.378 42.059 -0.439 0.000 0.904 49 L HN 0.862 nan 8.230 nan 0.000 0.435 50 A N -0.476 122.260 122.820 -0.140 0.000 2.024 50 A HA -0.241 4.075 4.320 -0.006 0.000 0.220 50 A C 1.815 179.331 177.584 -0.113 0.000 1.164 50 A CA 2.039 54.008 52.037 -0.113 0.000 0.643 50 A CB -0.824 18.133 19.000 -0.073 0.000 0.806 50 A HN 0.590 nan 8.150 nan 0.000 0.451 51 D N -0.016 120.334 120.400 -0.084 0.000 2.123 51 D HA 0.071 4.707 4.640 -0.006 0.000 0.200 51 D C 2.234 178.406 176.300 -0.214 0.000 0.976 51 D CA 1.408 55.396 54.000 -0.019 0.000 0.831 51 D CB -0.483 40.424 40.800 0.179 0.000 0.974 51 D HN 0.407 nan 8.370 nan 0.000 0.469 52 A N 0.652 123.158 122.820 -0.522 0.000 1.902 52 A HA -0.128 4.188 4.320 -0.006 0.000 0.217 52 A C 2.270 179.549 177.584 -0.509 0.000 1.181 52 A CA 0.986 52.429 52.037 -0.989 0.000 0.623 52 A CB -0.881 17.523 19.000 -0.994 0.000 0.818 52 A HN 0.190 nan 8.150 nan 0.000 0.443 53 L N -0.281 120.732 121.223 -0.350 0.000 2.012 53 L HA -0.205 4.131 4.340 -0.006 0.000 0.210 53 L C 3.100 179.786 176.870 -0.308 0.000 1.073 53 L CA 2.025 56.683 54.840 -0.304 0.000 0.748 53 L CB -0.893 41.025 42.059 -0.234 0.000 0.891 53 L HN 0.666 nan 8.230 nan 0.000 0.431 54 T N -3.153 111.272 114.554 -0.215 0.000 2.788 54 T HA -0.221 4.126 4.350 -0.006 0.000 0.268 54 T C 1.607 176.222 174.700 -0.142 0.000 1.044 54 T CA 1.633 63.638 62.100 -0.159 0.000 1.139 54 T CB -0.252 68.571 68.868 -0.075 0.000 0.867 54 T HN 0.197 nan 8.240 nan 0.000 0.454 55 D N 1.630 121.955 120.400 -0.125 0.000 2.078 55 D HA 0.068 4.704 4.640 -0.006 0.000 0.193 55 D C 2.519 178.755 176.300 -0.107 0.000 0.990 55 D CA 1.711 55.674 54.000 -0.061 0.000 0.827 55 D CB -0.820 39.963 40.800 -0.028 0.000 0.975 55 D HN 0.527 nan 8.370 nan 0.000 0.451 56 A N 0.050 122.751 122.820 -0.198 0.000 1.986 56 A HA -0.094 4.223 4.320 -0.006 0.000 0.220 56 A C 2.267 179.698 177.584 -0.255 0.000 1.171 56 A CA 2.324 54.237 52.037 -0.206 0.000 0.640 56 A CB -1.053 17.785 19.000 -0.271 0.000 0.811 56 A HN 0.357 nan 8.150 nan 0.000 0.451 57 G N -0.821 107.740 108.800 -0.398 0.000 2.395 57 G HA2 -0.120 3.836 3.960 -0.006 0.000 0.214 57 G HA3 -0.120 3.836 3.960 -0.006 0.000 0.214 57 G C 1.643 176.519 174.900 -0.040 0.000 1.177 57 G CA 0.945 45.737 45.100 -0.513 0.000 0.794 57 G HN 0.519 nan 8.290 nan 0.000 0.532 58 K N -0.082 120.300 120.400 -0.030 0.000 2.063 58 K HA 0.068 4.384 4.320 -0.006 0.000 0.208 58 K C 2.444 179.093 176.600 0.082 0.000 1.048 58 K CA 0.854 57.179 56.287 0.064 0.000 0.928 58 K CB -0.280 32.252 32.500 0.053 0.000 0.713 58 K HN 0.245 nan 8.250 nan 0.000 0.442 59 L N -0.239 121.017 121.223 0.054 0.000 2.109 59 L HA -0.109 4.227 4.340 -0.006 0.000 0.207 59 L C 2.394 179.322 176.870 0.097 0.000 1.086 59 L CA 0.985 55.872 54.840 0.079 0.000 0.760 59 L CB -0.420 41.677 42.059 0.065 0.000 0.910 59 L HN 0.204 nan 8.230 nan 0.000 0.437 60 A N 0.219 123.093 122.820 0.089 0.000 1.969 60 A HA -0.084 4.232 4.320 -0.006 0.000 0.218 60 A C 2.385 180.071 177.584 0.171 0.000 1.169 60 A CA 1.541 53.662 52.037 0.140 0.000 0.635 60 A CB -1.084 18.001 19.000 0.141 0.000 0.810 60 A HN 0.428 nan 8.150 nan 0.000 0.445 61 G N -0.520 108.389 108.800 0.182 0.000 2.408 61 G HA2 0.046 4.002 3.960 -0.006 0.000 0.217 61 G HA3 0.046 4.002 3.960 -0.006 0.000 0.217 61 G C 1.690 176.609 174.900 0.031 0.000 1.150 61 G CA 1.256 46.432 45.100 0.127 0.000 0.776 61 G HN 0.738 nan 8.290 nan 0.000 0.542 62 A N 0.689 123.543 122.820 0.057 0.000 1.930 62 A HA 0.070 4.386 4.320 -0.006 0.000 0.217 62 A C 2.434 180.045 177.584 0.045 0.000 1.175 62 A CA 1.742 53.805 52.037 0.043 0.000 0.627 62 A CB -0.307 18.772 19.000 0.131 0.000 0.815 62 A HN 0.283 nan 8.150 nan 0.000 0.443 63 M N -0.373 119.279 119.600 0.087 0.000 2.117 63 M HA -0.114 4.363 4.480 -0.006 0.000 0.262 63 M C 2.145 178.484 176.300 0.065 0.000 1.065 63 M CA 1.984 57.346 55.300 0.104 0.000 1.114 63 M CB -2.047 30.640 32.600 0.145 0.000 1.361 63 M HN 0.393 nan 8.290 nan 0.000 0.408 64 T N 1.580 116.156 114.554 0.037 0.000 2.803 64 T HA -0.079 4.267 4.350 -0.006 0.000 0.269 64 T C 2.048 176.716 174.700 -0.055 0.000 1.052 64 T CA 1.030 63.133 62.100 0.005 0.000 1.136 64 T CB -0.194 68.670 68.868 -0.006 0.000 0.864 64 T HN 0.293 nan 8.240 nan 0.000 0.467 65 L N 0.202 121.335 121.223 -0.151 0.000 2.068 65 L HA 0.030 4.366 4.340 -0.006 0.000 0.204 65 L C 2.689 179.520 176.870 -0.065 0.000 1.076 65 L CA 1.165 55.819 54.840 -0.311 0.000 0.753 65 L CB -0.389 41.085 42.059 -0.976 0.000 0.910 65 L HN 0.128 nan 8.230 nan 0.000 0.439 66 K N -0.261 120.180 120.400 0.069 0.000 2.063 66 K HA -0.216 4.100 4.320 -0.006 0.000 0.208 66 K C 2.266 178.935 176.600 0.116 0.000 1.048 66 K CA 1.475 57.881 56.287 0.199 0.000 0.928 66 K CB 0.063 32.666 32.500 0.173 0.000 0.713 66 K HN 0.116 nan 8.250 nan 0.000 0.442 67 M N 0.229 119.872 119.600 0.072 0.000 2.086 67 M HA -0.135 4.341 4.480 -0.006 0.000 0.261 67 M C 2.412 178.738 176.300 0.043 0.000 1.067 67 M CA 1.756 57.087 55.300 0.051 0.000 1.116 67 M CB -1.295 31.329 32.600 0.040 0.000 1.348 67 M HN 0.236 nan 8.290 nan 0.000 0.407 68 A N -0.259 122.580 122.820 0.032 0.000 1.845 68 A HA -0.123 4.194 4.320 -0.006 0.000 0.215 68 A C 2.464 180.076 177.584 0.047 0.000 1.195 68 A CA 2.111 54.163 52.037 0.025 0.000 0.616 68 A CB -1.272 17.728 19.000 -0.000 0.000 0.832 68 A HN 0.299 nan 8.150 nan 0.000 0.443 69 V N 0.205 120.169 119.914 0.082 0.000 2.626 69 V HA -0.132 3.984 4.120 -0.006 0.000 0.252 69 V C 2.089 178.224 176.094 0.068 0.000 1.067 69 V CA 2.403 64.764 62.300 0.101 0.000 1.081 69 V CB -0.286 31.659 31.823 0.204 0.000 0.686 69 V HN 0.530 nan 8.190 nan 0.000 0.468 70 S N -0.017 115.727 115.700 0.074 0.000 2.593 70 S HA 0.129 4.596 4.470 -0.006 0.000 0.217 70 S C 0.705 175.349 174.600 0.073 0.000 0.966 70 S CA 0.431 58.669 58.200 0.064 0.000 0.914 70 S CB -0.550 62.694 63.200 0.072 0.000 0.776 70 S HN 0.815 nan 8.310 nan 0.000 0.523 71 N N 0.737 119.473 118.700 0.060 0.000 2.754 71 N HA -0.133 4.603 4.740 -0.006 0.000 0.248 71 N C -1.121 174.429 175.510 0.067 0.000 1.093 71 N CA 0.104 53.192 53.050 0.063 0.000 0.699 71 N CB -1.148 37.385 38.487 0.076 0.000 1.016 71 N HN 0.382 nan 8.380 nan 0.000 0.552 72 L N 0.568 121.812 121.223 0.035 0.000 2.309 72 L HA 0.453 4.789 4.340 -0.006 0.000 0.282 72 L C -1.715 175.138 176.870 -0.028 0.000 1.036 72 L CA -1.763 53.068 54.840 -0.015 0.000 0.806 72 L CB 1.129 43.171 42.059 -0.029 0.000 1.220 72 L HN -0.127 nan 8.230 nan 0.000 0.429 73 P HA 0.209 nan 4.420 nan 0.000 0.220 73 P C -0.814 176.451 177.300 -0.060 0.000 1.806 73 P CA 0.119 63.183 63.100 -0.060 0.000 0.976 73 P CB 0.267 31.913 31.700 -0.090 0.000 1.952 74 M N -0.313 119.272 119.600 -0.025 0.000 2.721 74 M HA 0.530 5.006 4.480 -0.006 0.000 0.271 74 M C 0.363 176.687 176.300 0.040 0.000 1.259 74 M CA -0.572 54.731 55.300 0.006 0.000 0.835 74 M CB 1.976 34.586 32.600 0.017 0.000 1.689 74 M HN 0.017 nan 8.290 nan 0.000 0.470 75 G N -0.482 108.366 108.800 0.079 0.000 2.753 75 G HA2 0.816 4.772 3.960 -0.006 0.000 0.285 75 G HA3 0.816 4.772 3.960 -0.006 0.000 0.285 75 G C -0.772 174.203 174.900 0.125 0.000 1.344 75 G CA -0.540 44.611 45.100 0.085 0.000 1.050 75 G HN 0.814 nan 8.290 nan 0.000 0.532 76 G N -1.966 106.909 108.800 0.126 0.000 2.542 76 G HA2 0.727 4.683 3.960 -0.006 0.000 0.311 76 G HA3 0.727 4.683 3.960 -0.006 0.000 0.311 76 G C -0.513 174.501 174.900 0.190 0.000 1.298 76 G CA 0.040 45.237 45.100 0.161 0.000 0.973 76 G HN 1.213 nan 8.290 nan 0.000 0.487 77 G N -0.322 108.616 108.800 0.231 0.000 2.660 77 G HA2 0.651 4.607 3.960 -0.006 0.000 0.290 77 G HA3 0.651 4.607 3.960 -0.006 0.000 0.290 77 G C -1.866 173.135 174.900 0.168 0.000 1.432 77 G CA -0.754 44.441 45.100 0.160 0.000 0.807 77 G HN 0.659 nan 8.290 nan 0.000 0.485 78 K N -0.506 119.888 120.400 -0.009 0.000 2.557 78 K HA 0.631 4.947 4.320 -0.006 0.000 0.261 78 K C -0.838 175.730 176.600 -0.053 0.000 0.932 78 K CA -0.451 55.873 56.287 0.061 0.000 0.829 78 K CB 1.969 34.500 32.500 0.052 0.000 1.358 78 K HN 0.643 nan 8.250 nan 0.000 0.430 79 S N 1.193 116.953 115.700 0.099 0.000 2.509 79 S HA 0.722 5.188 4.470 -0.006 0.000 0.297 79 S C -0.983 173.634 174.600 0.028 0.000 1.118 79 S CA -0.886 57.367 58.200 0.087 0.000 1.074 79 S CB 1.655 65.057 63.200 0.337 0.000 1.038 79 S HN 0.254 nan 8.310 nan 0.000 0.498 80 V N 3.373 123.257 119.914 -0.050 0.000 2.525 80 V HA 0.403 4.519 4.120 -0.006 0.000 0.299 80 V C -0.712 175.298 176.094 -0.140 0.000 1.034 80 V CA -0.538 61.711 62.300 -0.086 0.000 0.863 80 V CB 1.395 33.111 31.823 -0.178 0.000 0.999 80 V HN 0.857 nan 8.190 nan 0.000 0.423 81 I N 4.346 124.834 120.570 -0.136 0.000 2.306 81 I HA 0.501 4.667 4.170 -0.006 0.000 0.288 81 I C 0.785 176.834 176.117 -0.113 0.000 1.036 81 I CA -0.402 60.747 61.300 -0.252 0.000 1.221 81 I CB 1.499 39.320 38.000 -0.298 0.000 1.385 81 I HN 0.701 nan 8.210 nan 0.000 0.472 82 A N 8.358 131.101 122.820 -0.129 0.000 2.395 82 A HA 0.477 4.793 4.320 -0.006 0.000 0.286 82 A C 0.023 177.625 177.584 0.031 0.000 1.193 82 A CA -0.283 51.785 52.037 0.052 0.000 0.852 82 A CB -0.051 18.956 19.000 0.012 0.000 1.118 82 A HN 0.713 nan 8.150 nan 0.000 0.524 83 L N 4.490 125.765 121.223 0.086 0.000 2.417 83 L HA 0.282 4.618 4.340 -0.006 0.000 0.268 83 L C -1.169 175.740 176.870 0.065 0.000 1.158 83 L CA -1.468 53.406 54.840 0.057 0.000 0.819 83 L CB 0.905 43.001 42.059 0.061 0.000 1.112 83 L HN 0.539 nan 8.230 nan 0.000 0.458 84 P HA 0.178 nan 4.420 nan 0.000 0.257 84 P C -0.270 177.046 177.300 0.026 0.000 1.241 84 P CA 0.396 63.533 63.100 0.063 0.000 0.816 84 P CB 0.771 32.513 31.700 0.071 0.000 1.150 85 A N -0.630 122.188 122.820 -0.003 0.000 2.564 85 A HA 0.654 4.970 4.320 -0.006 0.000 0.291 85 A C -3.146 174.377 177.584 -0.103 0.000 1.102 85 A CA -1.576 50.429 52.037 -0.054 0.000 0.660 85 A CB 0.297 19.258 19.000 -0.065 0.000 1.283 85 A HN -0.282 nan 8.150 nan 0.000 0.430 86 P HA 0.208 nan 4.420 nan 0.000 0.269 86 P C 0.697 177.806 177.300 -0.319 0.000 1.209 86 P CA -0.092 62.835 63.100 -0.288 0.000 0.776 86 P CB 0.653 32.071 31.700 -0.470 0.000 0.876 87 R N 3.961 124.362 120.500 -0.164 0.000 2.140 87 R HA -0.264 4.073 4.340 -0.006 0.000 0.250 87 R C 1.963 178.145 176.300 -0.197 0.000 1.150 87 R CA 2.689 58.694 56.100 -0.158 0.000 0.966 87 R CB -1.759 28.473 30.300 -0.113 0.000 0.869 87 R HN 0.720 nan 8.270 nan 0.000 0.445 88 H N -2.264 116.730 119.070 -0.126 0.000 2.456 88 H HA 0.142 4.694 4.556 -0.006 0.000 0.296 88 H C 1.350 176.629 175.328 -0.082 0.000 1.079 88 H CA 1.286 57.267 56.048 -0.112 0.000 1.322 88 H CB -0.214 29.501 29.762 -0.079 0.000 1.388 88 H HN 0.128 nan 8.280 nan 0.000 0.538 89 S N 0.399 115.902 115.700 -0.329 0.000 2.593 89 S HA 0.166 4.632 4.470 -0.006 0.000 0.217 89 S C 0.550 175.091 174.600 -0.098 0.000 0.966 89 S CA -0.172 57.918 58.200 -0.184 0.000 0.914 89 S CB -0.069 62.978 63.200 -0.255 0.000 0.776 89 S HN 0.228 nan 8.310 nan 0.000 0.523 90 I N 3.918 124.427 120.570 -0.102 0.000 2.452 90 I HA 0.075 4.241 4.170 -0.006 0.000 0.287 90 I C 0.117 176.235 176.117 0.001 0.000 1.079 90 I CA -0.626 60.661 61.300 -0.022 0.000 1.387 90 I CB 0.409 38.424 38.000 0.025 0.000 1.404 90 I HN 0.105 nan 8.210 nan 0.000 0.522 91 D N 9.108 129.535 120.400 0.045 0.000 2.389 91 D HA 0.049 4.686 4.640 -0.006 0.000 0.247 91 D C -1.660 174.707 176.300 0.112 0.000 1.128 91 D CA -2.177 51.856 54.000 0.054 0.000 0.884 91 D CB 0.796 41.625 40.800 0.049 0.000 1.194 91 D HN 0.217 nan 8.370 nan 0.000 0.441 92 P HA -0.225 nan 4.420 nan 0.000 0.218 92 P C 1.226 178.645 177.300 0.198 0.000 1.147 92 P CA 1.109 64.300 63.100 0.151 0.000 0.827 92 P CB 0.238 31.994 31.700 0.093 0.000 0.778 93 S N -1.004 114.777 115.700 0.134 0.000 2.329 93 S HA -0.090 4.376 4.470 -0.006 0.000 0.215 93 S C 2.094 176.767 174.600 0.122 0.000 1.031 93 S CA 1.799 60.063 58.200 0.106 0.000 0.985 93 S CB -1.271 61.968 63.200 0.066 0.000 0.917 93 S HN 0.211 nan 8.310 nan 0.000 0.441 94 T N 1.551 116.181 114.554 0.127 0.000 2.685 94 T HA -0.189 4.157 4.350 -0.006 0.000 0.268 94 T C 1.337 176.150 174.700 0.189 0.000 1.034 94 T CA 1.428 63.606 62.100 0.129 0.000 1.149 94 T CB -0.386 68.555 68.868 0.122 0.000 0.860 94 T HN 0.597 nan 8.240 nan 0.000 0.449 95 W N 1.496 122.811 121.300 0.025 0.000 2.342 95 W HA -0.161 4.496 4.660 -0.004 0.000 0.297 95 W C 2.407 178.956 176.519 0.050 0.000 1.213 95 W CA 1.107 58.473 57.345 0.035 0.000 1.251 95 W CB -0.315 29.163 29.460 0.029 0.000 1.136 95 W HN 0.307 nan 8.180 nan 0.000 0.526 96 A N 0.834 123.701 122.820 0.078 0.000 1.969 96 A HA -0.199 4.117 4.320 -0.006 0.000 0.218 96 A C 2.018 179.551 177.584 -0.084 0.000 1.169 96 A CA 1.660 53.670 52.037 -0.045 0.000 0.635 96 A CB -0.870 18.158 19.000 0.047 0.000 0.810 96 A HN 0.438 nan 8.150 nan 0.000 0.445 97 R N -0.120 120.360 120.500 -0.033 0.000 2.062 97 R HA -0.015 4.321 4.340 -0.006 0.000 0.231 97 R C 1.889 178.162 176.300 -0.045 0.000 1.136 97 R CA 1.597 57.677 56.100 -0.033 0.000 0.948 97 R CB -0.444 29.855 30.300 -0.002 0.000 0.845 97 R HN 0.444 nan 8.270 nan 0.000 0.430 98 I N 1.228 121.779 120.570 -0.032 0.000 2.194 98 I HA -0.344 3.823 4.170 -0.006 0.000 0.246 98 I C 2.299 178.394 176.117 -0.036 0.000 1.093 98 I CA 1.328 62.654 61.300 0.042 0.000 1.355 98 I CB -0.223 37.734 38.000 -0.071 0.000 1.046 98 I HN 0.329 nan 8.210 nan 0.000 0.413 99 L N -0.064 120.986 121.223 -0.288 0.000 2.017 99 L HA -0.259 4.077 4.340 -0.006 0.000 0.208 99 L C 2.787 179.611 176.870 -0.077 0.000 1.073 99 L CA 1.522 56.214 54.840 -0.245 0.000 0.745 99 L CB -0.701 41.139 42.059 -0.365 0.000 0.894 99 L HN 0.272 nan 8.230 nan 0.000 0.432 100 R N 0.563 121.004 120.500 -0.098 0.000 2.083 100 R HA -0.186 4.150 4.340 -0.006 0.000 0.237 100 R C 2.315 178.550 176.300 -0.109 0.000 1.137 100 R CA 1.615 57.661 56.100 -0.090 0.000 0.951 100 R CB -0.269 29.979 30.300 -0.087 0.000 0.851 100 R HN 0.288 nan 8.270 nan 0.000 0.434 101 I N -0.161 120.328 120.570 -0.135 0.000 2.208 101 I HA -0.320 3.846 4.170 -0.006 0.000 0.245 101 I C 2.474 178.427 176.117 -0.274 0.000 1.097 101 I CA 1.488 62.620 61.300 -0.280 0.000 1.363 101 I CB -0.476 37.249 38.000 -0.458 0.000 1.051 101 I HN 0.348 nan 8.210 nan 0.000 0.413 102 H N 1.418 120.372 119.070 -0.194 0.000 2.290 102 H HA -0.180 4.372 4.556 -0.006 0.000 0.298 102 H C 2.166 177.452 175.328 -0.070 0.000 1.087 102 H CA 1.883 57.904 56.048 -0.045 0.000 1.291 102 H CB -0.296 29.511 29.762 0.074 0.000 1.369 102 H HN 0.303 nan 8.280 nan 0.000 0.492 103 A N 0.636 123.376 122.820 -0.133 0.000 2.024 103 A HA -0.194 4.122 4.320 -0.006 0.000 0.220 103 A C 2.309 179.788 177.584 -0.176 0.000 1.164 103 A CA 1.837 53.752 52.037 -0.204 0.000 0.643 103 A CB -0.450 18.466 19.000 -0.141 0.000 0.806 103 A HN 0.695 nan 8.150 nan 0.000 0.451 104 E N -0.123 119.982 120.200 -0.157 0.000 2.072 104 E HA -0.174 4.172 4.350 -0.006 0.000 0.191 104 E C 1.769 178.294 176.600 -0.125 0.000 0.985 104 E CA 1.068 57.387 56.400 -0.135 0.000 0.801 104 E CB -0.221 29.393 29.700 -0.144 0.000 0.750 104 E HN 0.591 nan 8.360 nan 0.000 0.452 105 N N 1.265 119.879 118.700 -0.144 0.000 2.043 105 N HA -0.168 4.568 4.740 -0.006 0.000 0.193 105 N C 1.933 177.390 175.510 -0.088 0.000 1.037 105 N CA 1.085 54.072 53.050 -0.105 0.000 0.851 105 N CB -0.427 38.017 38.487 -0.071 0.000 1.027 105 N HN 0.176 nan 8.380 nan 0.000 0.422 106 I N 0.728 121.222 120.570 -0.128 0.000 2.248 106 I HA -0.272 3.894 4.170 -0.006 0.000 0.248 106 I C 1.755 177.826 176.117 -0.076 0.000 1.107 106 I CA 1.326 62.568 61.300 -0.097 0.000 1.373 106 I CB -0.337 37.547 38.000 -0.193 0.000 1.055 106 I HN 0.061 nan 8.210 nan 0.000 0.418 107 D N 1.010 121.379 120.400 -0.050 0.000 2.144 107 D HA -0.156 4.480 4.640 -0.006 0.000 0.199 107 D C 2.183 178.472 176.300 -0.017 0.000 0.984 107 D CA 1.147 55.160 54.000 0.022 0.000 0.834 107 D CB 0.079 40.872 40.800 -0.012 0.000 0.955 107 D HN 0.183 nan 8.370 nan 0.000 0.465 108 K N -0.165 120.203 120.400 -0.053 0.000 2.097 108 K HA -0.075 4.242 4.320 -0.006 0.000 0.206 108 K C 1.957 178.511 176.600 -0.078 0.000 1.049 108 K CA 0.647 56.900 56.287 -0.056 0.000 0.933 108 K CB -0.132 32.336 32.500 -0.054 0.000 0.717 108 K HN 0.296 nan 8.250 nan 0.000 0.442 109 L N 1.555 122.712 121.223 -0.110 0.000 2.622 109 L HA -0.039 4.297 4.340 -0.006 0.000 0.233 109 L C 0.233 176.945 176.870 -0.262 0.000 1.156 109 L CA 0.178 54.930 54.840 -0.145 0.000 0.866 109 L CB -0.794 41.199 42.059 -0.110 0.000 0.980 109 L HN 0.142 nan 8.230 nan 0.000 0.448 110 S N 0.168 115.684 115.700 -0.307 0.000 3.410 110 S HA -0.224 4.242 4.470 -0.006 0.000 0.369 110 S C 1.251 175.376 174.600 -0.793 0.000 0.961 110 S CA 0.550 58.512 58.200 -0.397 0.000 1.248 110 S CB -2.067 61.064 63.200 -0.116 0.000 0.914 110 S HN 0.881 nan 8.310 nan 0.000 0.497 111 G N 0.885 108.683 108.800 -1.669 0.000 2.194 111 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.236 111 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.236 111 G C 0.595 175.241 174.900 -0.423 0.000 0.987 111 G CA 0.231 44.531 45.100 -1.333 0.000 0.635 111 G HN 0.563 nan 8.290 nan 0.000 0.520 112 N N -0.657 117.852 118.700 -0.318 0.000 2.457 112 N HA 0.082 4.818 4.740 -0.006 0.000 0.180 112 N C -0.008 175.553 175.510 0.084 0.000 1.050 112 N CA 0.899 53.923 53.050 -0.043 0.000 0.906 112 N CB 0.125 38.595 38.487 -0.028 0.000 0.968 112 N HN 0.597 nan 8.380 nan 0.000 0.445 113 Y N -0.257 119.891 120.300 -0.254 0.000 2.346 113 Y HA 0.328 4.873 4.550 -0.008 0.000 0.332 113 Y C -1.748 173.910 175.900 -0.403 0.000 0.985 113 Y CA -1.461 56.542 58.100 -0.161 0.000 1.112 113 Y CB 0.368 38.754 38.460 -0.123 0.000 1.170 113 Y HN -0.156 nan 8.280 nan 0.000 0.447 114 W N 4.943 125.825 121.300 -0.697 0.000 2.478 114 W HA 0.622 5.279 4.660 -0.004 0.000 0.318 114 W C 0.198 176.139 176.519 -0.963 0.000 1.062 114 W CA -0.506 56.361 57.345 -0.796 0.000 1.210 114 W CB 2.084 31.137 29.460 -0.677 0.000 1.325 114 W HN 0.553 nan 8.180 nan 0.000 0.496 115 T N 1.015 115.173 114.554 -0.661 0.000 2.919 115 T HA 0.897 5.243 4.350 -0.006 0.000 0.282 115 T C -0.114 174.593 174.700 0.011 0.000 1.020 115 T CA -0.308 61.605 62.100 -0.311 0.000 0.994 115 T CB 1.100 69.872 68.868 -0.160 0.000 1.180 115 T HN 0.653 nan 8.240 nan 0.000 0.566 116 G N 0.957 109.851 108.800 0.157 0.000 2.550 116 G HA2 0.605 4.561 3.960 -0.006 0.000 0.293 116 G HA3 0.605 4.561 3.960 -0.006 0.000 0.293 116 G C -3.310 171.716 174.900 0.209 0.000 1.402 116 G CA -0.958 44.277 45.100 0.225 0.000 0.784 116 G HN 0.589 nan 8.290 nan 0.000 0.482 117 P HA 0.445 nan 4.420 nan 0.000 0.279 117 P C -0.818 176.582 177.300 0.166 0.000 1.239 117 P CA 0.157 63.364 63.100 0.178 0.000 0.789 117 P CB 2.229 34.025 31.700 0.160 0.000 0.933 118 D N 0.866 121.362 120.400 0.160 0.000 3.096 118 D HA 0.284 4.920 4.640 -0.006 0.000 0.277 118 D C -0.790 175.586 176.300 0.125 0.000 1.256 118 D CA -0.588 53.496 54.000 0.141 0.000 1.044 118 D CB 0.988 41.875 40.800 0.146 0.000 1.318 118 D HN -0.027 nan 8.370 nan 0.000 0.622 119 V N 2.401 122.383 119.914 0.113 0.000 2.599 119 V HA 0.106 4.222 4.120 -0.006 0.000 0.300 119 V C 0.150 176.310 176.094 0.110 0.000 1.034 119 V CA 0.361 62.718 62.300 0.095 0.000 1.115 119 V CB 0.399 32.270 31.823 0.081 0.000 0.934 119 V HN 0.693 nan 8.190 nan 0.000 0.485 120 N N 1.376 120.127 118.700 0.086 0.000 2.800 120 N HA -0.156 4.580 4.740 -0.006 0.000 0.250 120 N C 0.296 175.899 175.510 0.154 0.000 1.078 120 N CA 1.559 54.653 53.050 0.074 0.000 0.804 120 N CB -1.173 37.346 38.487 0.052 0.000 1.135 120 N HN 1.044 nan 8.380 nan 0.000 0.565 121 T N -2.093 112.569 114.554 0.180 0.000 2.893 121 T HA 0.695 5.041 4.350 -0.006 0.000 0.293 121 T C -0.088 174.723 174.700 0.184 0.000 1.027 121 T CA -0.620 61.628 62.100 0.247 0.000 0.988 121 T CB 2.818 71.848 68.868 0.270 0.000 1.043 121 T HN 0.282 nan 8.240 nan 0.000 0.461 122 N N 0.730 119.547 118.700 0.196 0.000 3.167 122 N HA 0.461 5.197 4.740 -0.006 0.000 0.323 122 N C 1.008 176.608 175.510 0.151 0.000 1.478 122 N CA -0.801 52.339 53.050 0.150 0.000 0.753 122 N CB 0.588 39.145 38.487 0.117 0.000 1.721 122 N HN 0.368 nan 8.380 nan 0.000 0.618 123 S N -0.830 114.946 115.700 0.127 0.000 2.365 123 S HA -0.157 4.309 4.470 -0.006 0.000 0.225 123 S C 1.793 176.463 174.600 0.117 0.000 1.039 123 S CA 1.742 60.015 58.200 0.121 0.000 1.033 123 S CB -0.944 62.320 63.200 0.107 0.000 0.887 123 S HN 0.694 nan 8.310 nan 0.000 0.447 124 A N 1.942 124.833 122.820 0.118 0.000 1.883 124 A HA -0.188 4.128 4.320 -0.006 0.000 0.217 124 A C 1.806 179.475 177.584 0.140 0.000 1.186 124 A CA 1.920 54.028 52.037 0.119 0.000 0.624 124 A CB -0.820 18.249 19.000 0.116 0.000 0.822 124 A HN 0.438 nan 8.150 nan 0.000 0.444 125 D N -0.466 120.050 120.400 0.193 0.000 2.178 125 D HA -0.135 4.501 4.640 -0.006 0.000 0.201 125 D C 1.875 178.247 176.300 0.119 0.000 0.980 125 D CA 1.153 55.276 54.000 0.206 0.000 0.842 125 D CB -0.292 40.692 40.800 0.306 0.000 0.948 125 D HN 0.306 nan 8.370 nan 0.000 0.472 126 M N 0.700 120.372 119.600 0.120 0.000 2.319 126 M HA -0.076 4.401 4.480 -0.006 0.000 0.265 126 M C 1.269 177.603 176.300 0.056 0.000 1.068 126 M CA 0.957 56.311 55.300 0.090 0.000 1.118 126 M CB -0.628 32.039 32.600 0.112 0.000 1.395 126 M HN -0.100 nan 8.290 nan 0.000 0.435 127 D N 0.074 120.513 120.400 0.065 0.000 2.117 127 D HA -0.078 4.558 4.640 -0.006 0.000 0.198 127 D C 1.971 178.284 176.300 0.021 0.000 0.982 127 D CA 1.411 55.438 54.000 0.043 0.000 0.828 127 D CB -0.282 40.549 40.800 0.052 0.000 0.967 127 D HN 0.271 nan 8.370 nan 0.000 0.464 128 T N 1.218 115.791 114.554 0.030 0.000 2.737 128 T HA -0.045 4.301 4.350 -0.006 0.000 0.265 128 T C 2.172 176.857 174.700 -0.026 0.000 1.038 128 T CA 0.413 62.516 62.100 0.006 0.000 1.144 128 T CB -0.304 68.572 68.868 0.014 0.000 0.866 128 T HN 0.107 nan 8.240 nan 0.000 0.434 129 L N 1.513 122.722 121.223 -0.022 0.000 2.043 129 L HA -0.178 4.158 4.340 -0.006 0.000 0.212 129 L C 2.613 179.434 176.870 -0.082 0.000 1.075 129 L CA 1.369 56.177 54.840 -0.053 0.000 0.752 129 L CB -0.697 41.341 42.059 -0.035 0.000 0.891 129 L HN 0.431 nan 8.230 nan 0.000 0.432 130 N N -0.138 118.524 118.700 -0.063 0.000 2.519 130 N HA -0.197 4.539 4.740 -0.006 0.000 0.186 130 N C 1.024 176.483 175.510 -0.086 0.000 1.062 130 N CA 0.742 53.741 53.050 -0.084 0.000 0.910 130 N CB 0.106 38.565 38.487 -0.047 0.000 0.958 130 N HN 0.338 nan 8.380 nan 0.000 0.445 131 D N -0.807 119.553 120.400 -0.067 0.000 2.224 131 D HA -0.035 4.601 4.640 -0.006 0.000 0.205 131 D C 1.347 177.598 176.300 -0.081 0.000 0.965 131 D CA 1.058 55.021 54.000 -0.062 0.000 0.852 131 D CB 0.125 40.898 40.800 -0.044 0.000 0.947 131 D HN 0.246 nan 8.370 nan 0.000 0.494 132 T N -1.392 113.103 114.554 -0.099 0.000 3.071 132 T HA 0.056 4.402 4.350 -0.006 0.000 0.239 132 T C 1.026 175.637 174.700 -0.148 0.000 0.997 132 T CA 0.333 62.367 62.100 -0.110 0.000 1.134 132 T CB 0.704 69.510 68.868 -0.104 0.000 0.928 132 T HN -0.027 nan 8.240 nan 0.000 0.453 133 T N 1.019 115.464 114.554 -0.181 0.000 2.940 133 T HA 0.379 4.725 4.350 -0.006 0.000 0.288 133 T C 0.499 174.971 174.700 -0.380 0.000 1.033 133 T CA -0.597 61.343 62.100 -0.266 0.000 1.033 133 T CB 2.061 70.817 68.868 -0.187 0.000 1.079 133 T HN 0.388 nan 8.240 nan 0.000 0.496 134 E N 1.379 121.156 120.200 -0.705 0.000 2.447 134 E HA 0.131 4.477 4.350 -0.006 0.000 0.204 134 E C -0.422 175.693 176.600 -0.807 0.000 0.977 134 E CA 0.106 56.077 56.400 -0.714 0.000 0.950 134 E CB -0.032 29.173 29.700 -0.824 0.000 0.975 134 E HN 0.544 nan 8.360 nan 0.000 0.496 135 F N 2.230 121.814 119.950 -0.609 0.000 2.666 135 F HA 0.264 4.786 4.527 -0.009 0.000 0.362 135 F C -0.544 174.799 175.800 -0.763 0.000 1.190 135 F CA -0.421 56.862 58.000 -1.195 0.000 1.328 135 F CB 0.183 38.248 39.000 -1.558 0.000 1.682 135 F HN -0.186 nan 8.300 nan 0.000 0.623 136 V N 0.929 120.673 119.914 -0.284 0.000 2.656 136 V HA 0.478 4.594 4.120 -0.006 0.000 0.307 136 V C -0.322 175.765 176.094 -0.011 0.000 1.051 136 V CA -1.005 61.187 62.300 -0.180 0.000 0.893 136 V CB 2.072 33.843 31.823 -0.087 0.000 0.999 136 V HN 0.011 nan 8.190 nan 0.000 0.426 137 F N 1.149 121.200 119.950 0.168 0.000 2.541 137 F HA 0.785 5.309 4.527 -0.005 0.000 0.331 137 F C 1.228 177.100 175.800 0.119 0.000 1.057 137 F CA -0.558 57.530 58.000 0.146 0.000 0.975 137 F CB 1.497 40.580 39.000 0.139 0.000 1.246 137 F HN 0.779 nan 8.300 nan 0.000 0.484 138 G N 1.523 110.529 108.800 0.343 0.000 2.160 138 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.251 138 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.251 138 G C 0.431 175.441 174.900 0.183 0.000 1.008 138 G CA -0.175 45.071 45.100 0.243 0.000 0.724 138 G HN 0.622 nan 8.290 nan 0.000 0.514 139 R N 0.640 121.239 120.500 0.166 0.000 2.707 139 R HA 0.505 4.841 4.340 -0.006 0.000 0.270 139 R C 1.712 178.078 176.300 0.110 0.000 1.083 139 R CA 0.450 56.622 56.100 0.121 0.000 1.182 139 R CB 0.317 30.676 30.300 0.098 0.000 1.084 139 R HN 0.643 nan 8.270 nan 0.000 0.528 140 S N 0.968 116.722 115.700 0.089 0.000 2.553 140 S HA -0.079 4.387 4.470 -0.006 0.000 0.271 140 S C 1.434 176.078 174.600 0.074 0.000 1.362 140 S CA -0.245 58.003 58.200 0.079 0.000 1.010 140 S CB 0.322 63.560 63.200 0.064 0.000 0.865 140 S HN 0.547 nan 8.310 nan 0.000 0.543 141 L N 1.146 122.409 121.223 0.068 0.000 2.027 141 L HA -0.108 4.228 4.340 -0.006 0.000 0.206 141 L C 2.789 179.687 176.870 0.046 0.000 1.074 141 L CA 1.970 56.846 54.840 0.060 0.000 0.745 141 L CB -0.857 41.234 42.059 0.054 0.000 0.898 141 L HN 0.914 nan 8.230 nan 0.000 0.433 142 E N -0.804 119.421 120.200 0.041 0.000 2.338 142 E HA -0.187 4.159 4.350 -0.006 0.000 0.197 142 E C 2.133 178.752 176.600 0.031 0.000 1.007 142 E CA 0.461 56.881 56.400 0.032 0.000 0.849 142 E CB -0.104 29.613 29.700 0.028 0.000 0.774 142 E HN 0.186 nan 8.360 nan 0.000 0.506 143 R N 0.129 120.652 120.500 0.038 0.000 2.210 143 R HA 0.085 4.421 4.340 -0.006 0.000 0.203 143 R C 1.135 177.456 176.300 0.036 0.000 1.010 143 R CA 0.990 57.111 56.100 0.035 0.000 1.008 143 R CB 0.387 30.710 30.300 0.039 0.000 0.923 143 R HN 0.450 nan 8.270 nan 0.000 0.469 144 G N -0.876 107.950 108.800 0.043 0.000 2.175 144 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.182 144 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.182 144 G C 0.392 175.328 174.900 0.060 0.000 1.003 144 G CA -0.075 45.052 45.100 0.044 0.000 0.666 144 G HN 0.601 nan 8.290 nan 0.000 0.506 145 G N -0.715 108.130 108.800 0.076 0.000 2.580 145 G HA2 0.667 4.623 3.960 -0.006 0.000 0.278 145 G HA3 0.667 4.623 3.960 -0.006 0.000 0.278 145 G C 1.093 176.046 174.900 0.089 0.000 1.212 145 G CA 0.297 45.459 45.100 0.102 0.000 0.939 145 G HN 1.264 nan 8.290 nan 0.000 0.513 146 A N -0.982 121.896 122.820 0.098 0.000 2.275 146 A HA 0.553 4.869 4.320 -0.006 0.000 0.212 146 A C 1.636 179.353 177.584 0.222 0.000 1.201 146 A CA 1.302 53.389 52.037 0.083 0.000 0.843 146 A CB -0.961 17.977 19.000 -0.103 0.000 0.873 146 A HN 2.475 nan 8.150 nan 0.000 0.492 147 G N -0.426 108.491 108.800 0.195 0.000 2.525 147 G HA2 -0.179 3.777 3.960 -0.006 0.000 0.248 147 G HA3 -0.179 3.777 3.960 -0.006 0.000 0.248 147 G C 0.337 175.356 174.900 0.198 0.000 1.238 147 G CA 0.035 45.242 45.100 0.179 0.000 0.926 147 G HN 1.156 nan 8.290 nan 0.000 0.574 148 S N 0.424 116.195 115.700 0.119 0.000 2.488 148 S HA 0.454 4.920 4.470 -0.006 0.000 0.278 148 S C 1.712 176.218 174.600 -0.155 0.000 1.259 148 S CA 0.792 59.013 58.200 0.035 0.000 1.061 148 S CB 0.468 63.686 63.200 0.030 0.000 0.910 148 S HN 1.856 nan 8.310 nan 0.000 0.491 149 S N 4.726 120.328 115.700 -0.163 0.000 2.527 149 S HA 0.080 4.546 4.470 -0.006 0.000 0.222 149 S C 1.993 176.491 174.600 -0.169 0.000 0.985 149 S CA 0.300 58.291 58.200 -0.349 0.000 0.921 149 S CB -0.356 62.791 63.200 -0.088 0.000 0.772 149 S HN 0.836 nan 8.310 nan 0.000 0.529 150 A N 2.306 125.092 122.820 -0.056 0.000 1.881 150 A HA -0.155 4.161 4.320 -0.006 0.000 0.219 150 A C 1.862 179.455 177.584 0.016 0.000 1.215 150 A CA 1.934 53.970 52.037 -0.001 0.000 0.648 150 A CB -1.353 17.667 19.000 0.032 0.000 0.832 150 A HN 0.597 nan 8.150 nan 0.000 0.455 151 F N 1.295 121.197 119.950 -0.080 0.000 2.216 151 F HA -0.136 4.387 4.527 -0.007 0.000 0.300 151 F C 2.436 178.216 175.800 -0.033 0.000 1.085 151 F CA 2.176 60.147 58.000 -0.048 0.000 1.326 151 F CB -0.422 38.563 39.000 -0.026 0.000 1.027 151 F HN 0.233 nan 8.300 nan 0.000 0.497 152 T N -1.084 113.472 114.554 0.003 0.000 2.904 152 T HA -0.128 4.218 4.350 -0.006 0.000 0.267 152 T C 1.887 176.528 174.700 -0.098 0.000 1.059 152 T CA 1.669 63.754 62.100 -0.026 0.000 1.137 152 T CB -0.536 68.371 68.868 0.066 0.000 0.879 152 T HN 0.255 nan 8.240 nan 0.000 0.467 153 T N 2.202 116.702 114.554 -0.091 0.000 2.674 153 T HA -0.060 4.286 4.350 -0.006 0.000 0.265 153 T C 2.451 177.081 174.700 -0.116 0.000 1.039 153 T CA 1.299 63.355 62.100 -0.074 0.000 1.150 153 T CB -0.587 68.254 68.868 -0.044 0.000 0.864 153 T HN 0.443 nan 8.240 nan 0.000 0.427 154 A N 0.725 123.434 122.820 -0.185 0.000 1.902 154 A HA -0.051 4.265 4.320 -0.006 0.000 0.217 154 A C 2.594 180.040 177.584 -0.229 0.000 1.181 154 A CA 1.339 53.243 52.037 -0.222 0.000 0.623 154 A CB -1.067 17.733 19.000 -0.334 0.000 0.818 154 A HN 0.342 nan 8.150 nan 0.000 0.443 155 V N -0.178 119.519 119.914 -0.361 0.000 2.237 155 V HA -0.198 3.918 4.120 -0.006 0.000 0.245 155 V C 2.845 178.895 176.094 -0.072 0.000 1.046 155 V CA 2.179 64.339 62.300 -0.232 0.000 1.007 155 V CB -1.385 30.263 31.823 -0.292 0.000 0.638 155 V HN 0.613 nan 8.190 nan 0.000 0.445 156 G N -0.530 108.202 108.800 -0.113 0.000 2.491 156 G HA2 -0.249 3.707 3.960 -0.006 0.000 0.218 156 G HA3 -0.249 3.707 3.960 -0.006 0.000 0.218 156 G C 1.711 176.568 174.900 -0.072 0.000 1.180 156 G CA 1.312 46.358 45.100 -0.090 0.000 0.774 156 G HN 0.368 nan 8.290 nan 0.000 0.562 157 V N 0.440 120.320 119.914 -0.057 0.000 2.392 157 V HA -0.163 3.953 4.120 -0.006 0.000 0.249 157 V C 2.334 178.429 176.094 0.002 0.000 1.059 157 V CA 1.913 64.186 62.300 -0.044 0.000 1.051 157 V CB -0.598 31.200 31.823 -0.042 0.000 0.658 157 V HN 0.382 nan 8.190 nan 0.000 0.455 158 F N 1.386 121.256 119.950 -0.133 0.000 2.051 158 F HA -0.162 4.361 4.527 -0.007 0.000 0.296 158 F C 2.510 178.258 175.800 -0.086 0.000 1.122 158 F CA 1.994 59.927 58.000 -0.111 0.000 1.201 158 F CB -0.499 38.423 39.000 -0.130 0.000 0.978 158 F HN 0.124 nan 8.300 nan 0.000 0.472 159 E N 0.480 120.539 120.200 -0.235 0.000 2.171 159 E HA -0.221 4.125 4.350 -0.006 0.000 0.197 159 E C 2.321 178.769 176.600 -0.253 0.000 0.997 159 E CA 1.207 57.418 56.400 -0.316 0.000 0.810 159 E CB -0.703 28.896 29.700 -0.168 0.000 0.738 159 E HN 0.512 nan 8.360 nan 0.000 0.467 160 A N 0.977 123.686 122.820 -0.184 0.000 1.929 160 A HA -0.100 4.216 4.320 -0.006 0.000 0.216 160 A C 2.194 179.711 177.584 -0.111 0.000 1.176 160 A CA 1.357 53.303 52.037 -0.151 0.000 0.628 160 A CB -0.440 18.474 19.000 -0.144 0.000 0.816 160 A HN 0.249 nan 8.150 nan 0.000 0.444 161 M N -0.425 119.100 119.600 -0.126 0.000 2.086 161 M HA -0.188 4.288 4.480 -0.006 0.000 0.261 161 M C 1.951 178.191 176.300 -0.101 0.000 1.067 161 M CA 2.032 57.283 55.300 -0.082 0.000 1.116 161 M CB -0.207 32.356 32.600 -0.061 0.000 1.348 161 M HN 0.341 nan 8.290 nan 0.000 0.407 162 K N 0.280 120.546 120.400 -0.225 0.000 2.026 162 K HA -0.108 4.208 4.320 -0.006 0.000 0.208 162 K C 1.999 178.544 176.600 -0.092 0.000 1.048 162 K CA 1.622 57.782 56.287 -0.212 0.000 0.929 162 K CB -0.374 31.906 32.500 -0.367 0.000 0.713 162 K HN 0.459 nan 8.250 nan 0.000 0.439 163 A N 0.714 123.490 122.820 -0.074 0.000 1.930 163 A HA -0.144 4.172 4.320 -0.006 0.000 0.217 163 A C 2.204 179.877 177.584 0.148 0.000 1.175 163 A CA 1.941 53.994 52.037 0.026 0.000 0.627 163 A CB -0.858 18.144 19.000 0.004 0.000 0.815 163 A HN 0.247 nan 8.150 nan 0.000 0.443 164 T N -0.650 113.996 114.554 0.153 0.000 2.737 164 T HA -0.104 4.242 4.350 -0.006 0.000 0.265 164 T C 1.872 176.614 174.700 0.070 0.000 1.038 164 T CA 1.438 63.661 62.100 0.206 0.000 1.144 164 T CB -0.413 68.559 68.868 0.172 0.000 0.866 164 T HN 0.113 nan 8.240 nan 0.000 0.434 165 V N 1.562 121.497 119.914 0.036 0.000 2.332 165 V HA -0.225 3.891 4.120 -0.006 0.000 0.248 165 V C 2.792 178.894 176.094 0.013 0.000 1.055 165 V CA 1.896 64.204 62.300 0.014 0.000 1.038 165 V CB -1.057 30.765 31.823 -0.002 0.000 0.651 165 V HN 0.546 nan 8.190 nan 0.000 0.450 166 A N -1.185 121.650 122.820 0.026 0.000 1.902 166 A HA -0.313 4.003 4.320 -0.006 0.000 0.217 166 A C 2.046 179.645 177.584 0.025 0.000 1.181 166 A CA 2.333 54.384 52.037 0.023 0.000 0.623 166 A CB -0.873 18.154 19.000 0.046 0.000 0.818 166 A HN 0.741 nan 8.150 nan 0.000 0.443 167 H N -1.139 117.905 119.070 -0.043 0.000 2.462 167 H HA 0.057 4.610 4.556 -0.006 0.000 0.292 167 H C 2.288 177.535 175.328 -0.136 0.000 1.049 167 H CA 1.189 57.181 56.048 -0.093 0.000 1.334 167 H CB 0.027 29.679 29.762 -0.184 0.000 1.404 167 H HN 0.283 nan 8.280 nan 0.000 0.544 168 R N -0.426 120.064 120.500 -0.016 0.000 2.081 168 R HA -0.062 4.274 4.340 -0.006 0.000 0.235 168 R C 0.834 177.092 176.300 -0.069 0.000 1.131 168 R CA 1.402 57.471 56.100 -0.052 0.000 0.960 168 R CB -0.127 30.152 30.300 -0.034 0.000 0.856 168 R HN 0.597 nan 8.270 nan 0.000 0.436 169 G N -0.770 107.994 108.800 -0.061 0.000 2.155 169 G HA2 -0.122 3.834 3.960 -0.006 0.000 0.130 169 G HA3 -0.122 3.834 3.960 -0.006 0.000 0.130 169 G C 0.502 175.381 174.900 -0.036 0.000 1.027 169 G CA -0.134 44.929 45.100 -0.061 0.000 0.705 169 G HN 0.224 nan 8.290 nan 0.000 0.496 170 L N 0.405 121.613 121.223 -0.024 0.000 2.558 170 L HA 0.336 4.672 4.340 -0.006 0.000 0.225 170 L C 2.286 179.150 176.870 -0.010 0.000 1.128 170 L CA 0.881 55.714 54.840 -0.012 0.000 0.868 170 L CB -0.696 41.361 42.059 -0.003 0.000 1.006 170 L HN 0.869 nan 8.230 nan 0.000 0.454 171 G N 1.130 109.921 108.800 -0.015 0.000 2.675 171 G HA2 -0.375 3.581 3.960 -0.006 0.000 0.312 171 G HA3 -0.375 3.581 3.960 -0.006 0.000 0.312 171 G C 0.308 175.203 174.900 -0.008 0.000 1.186 171 G CA 0.435 45.528 45.100 -0.012 0.000 0.965 171 G HN 0.517 nan 8.290 nan 0.000 0.548 172 S N -0.195 115.503 115.700 -0.002 0.000 2.722 172 S HA 0.694 5.160 4.470 -0.006 0.000 0.292 172 S C 0.997 175.602 174.600 0.008 0.000 1.135 172 S CA 0.143 58.344 58.200 0.001 0.000 1.003 172 S CB 1.930 65.136 63.200 0.010 0.000 1.067 172 S HN 1.199 nan 8.310 nan 0.000 0.546 173 L N 0.988 122.221 121.223 0.015 0.000 2.395 173 L HA 0.274 4.610 4.340 -0.006 0.000 0.218 173 L C 0.476 177.374 176.870 0.047 0.000 1.130 173 L CA 0.932 55.793 54.840 0.035 0.000 0.826 173 L CB -1.125 40.973 42.059 0.065 0.000 0.941 173 L HN 0.896 nan 8.230 nan 0.000 0.451 174 D N -0.544 119.881 120.400 0.043 0.000 2.450 174 D HA 0.340 4.976 4.640 -0.006 0.000 0.247 174 D C 1.400 177.721 176.300 0.033 0.000 1.162 174 D CA 1.196 55.221 54.000 0.042 0.000 0.879 174 D CB 0.401 41.223 40.800 0.037 0.000 1.163 174 D HN 0.335 nan 8.370 nan 0.000 0.472 175 G N 2.752 111.574 108.800 0.036 0.000 2.225 175 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.254 175 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.254 175 G C 0.417 175.335 174.900 0.029 0.000 0.988 175 G CA 0.426 45.544 45.100 0.030 0.000 0.625 175 G HN 0.554 nan 8.290 nan 0.000 0.527 176 L N 1.105 122.347 121.223 0.032 0.000 2.453 176 L HA 0.566 4.903 4.340 -0.006 0.000 0.261 176 L C 0.743 177.633 176.870 0.034 0.000 1.179 176 L CA -0.110 54.749 54.840 0.031 0.000 0.813 176 L CB 0.775 42.852 42.059 0.031 0.000 1.110 176 L HN 0.040 nan 8.230 nan 0.000 0.466 177 T N 1.492 116.067 114.554 0.034 0.000 2.743 177 T HA 0.447 4.794 4.350 -0.006 0.000 0.292 177 T C -0.284 174.442 174.700 0.044 0.000 0.972 177 T CA -0.382 61.740 62.100 0.037 0.000 0.967 177 T CB 0.914 69.803 68.868 0.036 0.000 0.926 177 T HN 0.220 nan 8.240 nan 0.000 0.459 178 V N 5.307 125.242 119.914 0.035 0.000 2.398 178 V HA 0.440 4.556 4.120 -0.006 0.000 0.286 178 V C -0.041 176.077 176.094 0.040 0.000 1.026 178 V CA -0.904 61.418 62.300 0.038 0.000 0.868 178 V CB 1.754 33.586 31.823 0.015 0.000 0.982 178 V HN 0.723 nan 8.190 nan 0.000 0.443 179 L N 6.312 127.588 121.223 0.089 0.000 2.277 179 L HA 0.541 4.877 4.340 -0.006 0.000 0.284 179 L C -0.825 176.094 176.870 0.081 0.000 1.028 179 L CA -0.423 54.491 54.840 0.124 0.000 0.835 179 L CB 1.345 43.543 42.059 0.231 0.000 1.215 179 L HN 0.466 nan 8.230 nan 0.000 0.425 180 V N 5.313 125.233 119.914 0.009 0.000 2.348 180 V HA 0.186 4.302 4.120 -0.006 0.000 0.270 180 V C 0.267 176.346 176.094 -0.025 0.000 1.037 180 V CA -0.383 61.885 62.300 -0.053 0.000 0.872 180 V CB 1.216 32.993 31.823 -0.077 0.000 1.002 180 V HN 0.736 nan 8.190 nan 0.000 0.464 181 Q N 4.374 124.136 119.800 -0.063 0.000 2.421 181 Q HA 0.537 4.873 4.340 -0.006 0.000 0.242 181 Q C 0.193 176.177 176.000 -0.028 0.000 1.024 181 Q CA 0.233 56.038 55.803 0.004 0.000 0.891 181 Q CB 0.965 29.761 28.738 0.096 0.000 1.222 181 Q HN 1.108 nan 8.270 nan 0.000 0.483 182 G N 3.860 112.655 108.800 -0.009 0.000 3.383 182 G HA2 -0.141 3.815 3.960 -0.006 0.000 0.685 182 G HA3 -0.141 3.815 3.960 -0.006 0.000 0.685 182 G C -0.470 174.414 174.900 -0.026 0.000 1.104 182 G CA -0.635 44.457 45.100 -0.013 0.000 0.957 182 G HN 0.715 nan 8.290 nan 0.000 0.461 183 L N 2.868 124.080 121.223 -0.020 0.000 3.036 183 L HA 0.388 4.724 4.340 -0.006 0.000 0.237 183 L C 1.859 178.717 176.870 -0.019 0.000 1.319 183 L CA 0.038 54.861 54.840 -0.029 0.000 1.112 183 L CB -0.161 41.882 42.059 -0.028 0.000 1.480 183 L HN 0.731 nan 8.230 nan 0.000 0.506 184 G N 0.047 108.840 108.800 -0.012 0.000 2.467 184 G HA2 0.144 4.100 3.960 -0.006 0.000 0.243 184 G HA3 0.144 4.100 3.960 -0.006 0.000 0.243 184 G C 1.252 176.153 174.900 0.003 0.000 1.521 184 G CA 0.442 45.542 45.100 -0.000 0.000 1.055 184 G HN 0.331 nan 8.290 nan 0.000 0.553 185 A N -1.629 121.199 122.820 0.014 0.000 1.902 185 A HA 0.030 4.346 4.320 -0.006 0.000 0.217 185 A C 2.553 180.146 177.584 0.015 0.000 1.181 185 A CA 2.291 54.342 52.037 0.024 0.000 0.623 185 A CB -0.715 18.304 19.000 0.032 0.000 0.818 185 A HN 0.404 nan 8.150 nan 0.000 0.443 186 V N -0.427 119.486 119.914 -0.002 0.000 2.273 186 V HA -0.068 4.048 4.120 -0.006 0.000 0.242 186 V C 2.873 178.940 176.094 -0.044 0.000 1.035 186 V CA 1.822 64.108 62.300 -0.024 0.000 1.013 186 V CB -1.561 30.246 31.823 -0.026 0.000 0.652 186 V HN 0.565 nan 8.190 nan 0.000 0.452 187 G N 0.082 108.857 108.800 -0.043 0.000 2.442 187 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.219 187 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.219 187 G C 1.618 176.480 174.900 -0.063 0.000 1.141 187 G CA 1.103 46.168 45.100 -0.059 0.000 0.763 187 G HN 0.596 nan 8.290 nan 0.000 0.554 188 G N 1.219 109.992 108.800 -0.045 0.000 2.514 188 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.217 188 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.217 188 G C 2.269 177.139 174.900 -0.050 0.000 1.198 188 G CA 2.329 47.399 45.100 -0.050 0.000 0.780 188 G HN 0.776 nan 8.290 nan 0.000 0.565 189 S N 0.308 115.993 115.700 -0.025 0.000 2.399 189 S HA -0.045 4.421 4.470 -0.006 0.000 0.231 189 S C 2.287 176.817 174.600 -0.117 0.000 1.022 189 S CA 1.398 59.587 58.200 -0.017 0.000 0.983 189 S CB -0.300 62.929 63.200 0.047 0.000 0.803 189 S HN 0.211 nan 8.310 nan 0.000 0.480 190 L N 1.899 123.045 121.223 -0.128 0.000 2.109 190 L HA 0.258 4.594 4.340 -0.006 0.000 0.207 190 L C 2.696 179.474 176.870 -0.154 0.000 1.086 190 L CA 1.447 56.197 54.840 -0.150 0.000 0.760 190 L CB -1.185 40.821 42.059 -0.089 0.000 0.910 190 L HN 0.337 nan 8.230 nan 0.000 0.437 191 A N -1.472 121.267 122.820 -0.135 0.000 1.883 191 A HA -0.267 4.049 4.320 -0.006 0.000 0.217 191 A C 2.521 180.006 177.584 -0.166 0.000 1.186 191 A CA 2.093 54.026 52.037 -0.174 0.000 0.624 191 A CB -1.270 17.611 19.000 -0.199 0.000 0.822 191 A HN 0.500 nan 8.150 nan 0.000 0.444 192 S N -0.449 115.182 115.700 -0.116 0.000 2.365 192 S HA -0.165 4.301 4.470 -0.006 0.000 0.225 192 S C 1.890 176.397 174.600 -0.155 0.000 1.039 192 S CA 1.803 59.958 58.200 -0.076 0.000 1.033 192 S CB -0.561 62.630 63.200 -0.016 0.000 0.887 192 S HN 0.464 nan 8.310 nan 0.000 0.447 193 L N 1.065 122.101 121.223 -0.312 0.000 2.109 193 L HA 0.070 4.406 4.340 -0.006 0.000 0.207 193 L C 2.863 179.411 176.870 -0.536 0.000 1.086 193 L CA 1.170 55.637 54.840 -0.621 0.000 0.760 193 L CB -0.697 40.607 42.059 -1.259 0.000 0.910 193 L HN 0.330 nan 8.230 nan 0.000 0.437 194 A N 0.409 123.058 122.820 -0.285 0.000 1.933 194 A HA -0.132 4.184 4.320 -0.006 0.000 0.218 194 A C 2.601 180.188 177.584 0.006 0.000 1.175 194 A CA 1.700 53.744 52.037 0.012 0.000 0.628 194 A CB -0.776 18.246 19.000 0.037 0.000 0.814 194 A HN 0.377 nan 8.150 nan 0.000 0.444 195 A N 1.049 123.838 122.820 -0.052 0.000 1.873 195 A HA -0.215 4.101 4.320 -0.006 0.000 0.218 195 A C 1.838 179.445 177.584 0.038 0.000 1.193 195 A CA 2.070 54.114 52.037 0.012 0.000 0.629 195 A CB -0.776 18.269 19.000 0.075 0.000 0.826 195 A HN 0.731 nan 8.150 nan 0.000 0.447 196 E N 0.113 120.319 120.200 0.009 0.000 2.472 196 E HA 0.223 4.570 4.350 -0.006 0.000 0.200 196 E C 1.325 177.961 176.600 0.060 0.000 1.046 196 E CA 0.989 57.406 56.400 0.027 0.000 0.871 196 E CB -0.390 29.318 29.700 0.013 0.000 0.806 196 E HN 0.472 nan 8.360 nan 0.000 0.533 197 A N 0.522 123.397 122.820 0.093 0.000 2.218 197 A HA 0.509 4.825 4.320 -0.006 0.000 0.209 197 A C 1.912 179.559 177.584 0.105 0.000 1.168 197 A CA 0.423 52.553 52.037 0.155 0.000 0.804 197 A CB -0.308 18.883 19.000 0.318 0.000 0.834 197 A HN 0.548 nan 8.150 nan 0.000 0.482 198 G N -1.975 106.873 108.800 0.080 0.000 2.195 198 G HA2 0.122 4.078 3.960 -0.006 0.000 0.224 198 G HA3 0.122 4.078 3.960 -0.006 0.000 0.224 198 G C 0.554 175.490 174.900 0.059 0.000 0.990 198 G CA 0.201 45.339 45.100 0.064 0.000 0.639 198 G HN 1.489 nan 8.290 nan 0.000 0.514 199 A N -0.160 122.698 122.820 0.065 0.000 2.386 199 A HA 0.621 4.937 4.320 -0.006 0.000 0.246 199 A C 0.529 178.138 177.584 0.042 0.000 1.089 199 A CA 0.634 52.702 52.037 0.051 0.000 0.790 199 A CB 0.332 19.365 19.000 0.055 0.000 1.042 199 A HN 0.487 nan 8.150 nan 0.000 0.497 200 Q N -0.248 119.573 119.800 0.036 0.000 2.282 200 Q HA 0.608 4.945 4.340 -0.006 0.000 0.260 200 Q C -1.396 174.612 176.000 0.014 0.000 0.964 200 Q CA -0.380 55.448 55.803 0.043 0.000 0.880 200 Q CB 1.303 30.068 28.738 0.046 0.000 1.286 200 Q HN 0.666 nan 8.270 nan 0.000 0.445 201 L N 4.042 125.269 121.223 0.006 0.000 2.346 201 L HA 0.555 4.891 4.340 -0.006 0.000 0.276 201 L C -0.835 176.035 176.870 0.001 0.000 1.006 201 L CA -0.847 53.952 54.840 -0.068 0.000 0.817 201 L CB 1.343 43.197 42.059 -0.341 0.000 1.272 201 L HN 0.444 nan 8.230 nan 0.000 0.421 202 L N 3.889 125.114 121.223 0.002 0.000 2.317 202 L HA 0.752 5.089 4.340 -0.006 0.000 0.281 202 L C -0.134 176.748 176.870 0.021 0.000 1.024 202 L CA -0.800 54.060 54.840 0.033 0.000 0.810 202 L CB 1.959 44.047 42.059 0.049 0.000 1.240 202 L HN 0.410 nan 8.230 nan 0.000 0.427 203 V N -0.164 119.771 119.914 0.035 0.000 3.102 203 V HA 1.061 5.177 4.120 -0.006 0.000 0.312 203 V C -0.615 175.503 176.094 0.039 0.000 1.135 203 V CA -0.770 61.544 62.300 0.024 0.000 1.022 203 V CB 1.813 33.648 31.823 0.020 0.000 1.056 203 V HN 0.891 nan 8.190 nan 0.000 0.436 204 A N 1.082 123.922 122.820 0.034 0.000 2.566 204 A HA 0.857 5.173 4.320 -0.006 0.000 0.297 204 A C -1.515 176.086 177.584 0.028 0.000 1.059 204 A CA -0.203 51.858 52.037 0.040 0.000 0.691 204 A CB 1.845 20.881 19.000 0.060 0.000 1.282 204 A HN 1.134 nan 8.150 nan 0.000 0.401 205 D N 0.303 120.718 120.400 0.025 0.000 2.738 205 D HA 0.227 4.863 4.640 -0.006 0.000 0.229 205 D C 0.942 177.250 176.300 0.013 0.000 1.200 205 D CA 0.527 54.538 54.000 0.017 0.000 0.746 205 D CB 1.482 42.289 40.800 0.013 0.000 1.597 205 D HN 0.553 nan 8.370 nan 0.000 0.471 206 T N -0.619 113.939 114.554 0.007 0.000 2.915 206 T HA -0.077 4.269 4.350 -0.006 0.000 0.269 206 T C 0.777 175.473 174.700 -0.006 0.000 1.071 206 T CA 0.534 62.633 62.100 -0.002 0.000 1.132 206 T CB 0.020 68.883 68.868 -0.008 0.000 0.878 206 T HN 0.258 nan 8.240 nan 0.000 0.479 207 D N 2.513 122.911 120.400 -0.002 0.000 2.339 207 D HA 0.129 4.765 4.640 -0.006 0.000 0.256 207 D C 1.159 177.465 176.300 0.011 0.000 1.214 207 D CA -0.014 53.985 54.000 -0.001 0.000 0.877 207 D CB 1.365 42.166 40.800 0.002 0.000 1.111 207 D HN 0.291 nan 8.370 nan 0.000 0.478 208 T N 1.066 115.624 114.554 0.008 0.000 3.085 208 T HA -0.119 4.228 4.350 -0.006 0.000 0.263 208 T C 1.347 176.064 174.700 0.028 0.000 1.127 208 T CA 0.588 62.697 62.100 0.015 0.000 1.103 208 T CB 0.099 68.971 68.868 0.007 0.000 0.921 208 T HN 0.629 nan 8.240 nan 0.000 0.510 209 E N 1.042 121.262 120.200 0.033 0.000 2.340 209 E HA 0.036 4.382 4.350 -0.006 0.000 0.194 209 E C 2.294 178.956 176.600 0.103 0.000 0.996 209 E CA -0.132 56.297 56.400 0.049 0.000 0.869 209 E CB -0.002 29.715 29.700 0.029 0.000 0.835 209 E HN 0.326 nan 8.360 nan 0.000 0.493 210 R N 0.421 120.973 120.500 0.087 0.000 2.115 210 R HA -0.019 4.317 4.340 -0.006 0.000 0.226 210 R C 2.276 178.623 176.300 0.078 0.000 1.100 210 R CA 1.143 57.300 56.100 0.094 0.000 0.980 210 R CB 0.133 30.462 30.300 0.048 0.000 0.875 210 R HN 0.121 nan 8.270 nan 0.000 0.445 211 V N 0.503 120.456 119.914 0.064 0.000 2.407 211 V HA -0.123 3.993 4.120 -0.006 0.000 0.245 211 V C 2.406 178.546 176.094 0.076 0.000 1.041 211 V CA 1.668 64.003 62.300 0.058 0.000 1.040 211 V CB -0.494 31.354 31.823 0.042 0.000 0.671 211 V HN 0.327 nan 8.190 nan 0.000 0.455 212 A N -0.567 122.301 122.820 0.079 0.000 1.908 212 A HA -0.323 3.993 4.320 -0.006 0.000 0.218 212 A C 2.143 179.797 177.584 0.117 0.000 1.181 212 A CA 2.391 54.472 52.037 0.074 0.000 0.627 212 A CB -0.981 18.052 19.000 0.055 0.000 0.818 212 A HN 0.757 nan 8.150 nan 0.000 0.445 213 H N -0.715 118.362 119.070 0.011 0.000 2.270 213 H HA -0.065 4.488 4.556 -0.007 0.000 0.299 213 H C 2.357 177.692 175.328 0.012 0.000 1.077 213 H CA 1.252 57.306 56.048 0.009 0.000 1.294 213 H CB -0.066 29.706 29.762 0.016 0.000 1.371 213 H HN 0.452 nan 8.280 nan 0.000 0.491 214 A N 0.397 123.271 122.820 0.090 0.000 1.940 214 A HA -0.148 4.168 4.320 -0.006 0.000 0.219 214 A C 2.668 180.284 177.584 0.052 0.000 1.176 214 A CA 1.578 53.662 52.037 0.079 0.000 0.631 214 A CB -0.940 18.140 19.000 0.133 0.000 0.814 214 A HN 0.358 nan 8.150 nan 0.000 0.446 215 V N -0.170 119.784 119.914 0.067 0.000 2.255 215 V HA -0.301 3.815 4.120 -0.006 0.000 0.247 215 V C 3.044 179.129 176.094 -0.014 0.000 1.051 215 V CA 2.101 64.421 62.300 0.035 0.000 1.018 215 V CB -1.141 30.707 31.823 0.042 0.000 0.641 215 V HN 0.633 nan 8.190 nan 0.000 0.445 216 A N -0.635 122.195 122.820 0.017 0.000 2.076 216 A HA -0.134 4.182 4.320 -0.006 0.000 0.220 216 A C 1.942 179.494 177.584 -0.054 0.000 1.160 216 A CA 1.579 53.616 52.037 0.000 0.000 0.653 216 A CB -0.532 18.488 19.000 0.033 0.000 0.801 216 A HN 0.586 nan 8.150 nan 0.000 0.455 217 L N -1.781 119.359 121.223 -0.139 0.000 2.611 217 L HA 0.310 4.647 4.340 -0.006 0.000 0.229 217 L C 1.656 178.218 176.870 -0.514 0.000 1.137 217 L CA 0.566 55.225 54.840 -0.301 0.000 0.901 217 L CB 0.042 41.929 42.059 -0.286 0.000 1.098 217 L HN 0.514 nan 8.230 nan 0.000 0.456 218 G N -1.754 106.838 108.800 -0.348 0.000 2.238 218 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.217 218 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.217 218 G C 0.213 175.058 174.900 -0.092 0.000 0.996 218 G CA -0.484 44.487 45.100 -0.214 0.000 0.632 218 G HN 0.336 nan 8.290 nan 0.000 0.503 219 H N 1.545 120.623 119.070 0.013 0.000 2.790 219 H HA 0.473 5.025 4.556 -0.006 0.000 0.358 219 H C 0.300 175.636 175.328 0.015 0.000 1.103 219 H CA 0.975 57.029 56.048 0.010 0.000 1.426 219 H CB 0.368 30.129 29.762 -0.001 0.000 1.424 219 H HN 0.176 nan 8.280 nan 0.000 0.599 220 T N 1.673 116.322 114.554 0.158 0.000 2.767 220 T HA 0.568 4.914 4.350 -0.006 0.000 0.284 220 T C 0.584 175.331 174.700 0.078 0.000 0.973 220 T CA -0.774 61.380 62.100 0.089 0.000 0.996 220 T CB 1.203 70.112 68.868 0.069 0.000 0.927 220 T HN 0.716 nan 8.240 nan 0.000 0.456 221 A N 3.110 125.968 122.820 0.063 0.000 2.271 221 A HA 0.798 5.114 4.320 -0.006 0.000 0.288 221 A C -0.262 177.347 177.584 0.042 0.000 1.094 221 A CA -0.560 51.509 52.037 0.053 0.000 0.828 221 A CB 0.566 19.594 19.000 0.047 0.000 1.091 221 A HN 0.683 nan 8.150 nan 0.000 0.493 222 V N -0.060 119.878 119.914 0.040 0.000 2.876 222 V HA 0.636 4.752 4.120 -0.006 0.000 0.312 222 V C 0.531 176.643 176.094 0.030 0.000 1.085 222 V CA -0.463 61.858 62.300 0.035 0.000 0.945 222 V CB 1.635 33.484 31.823 0.043 0.000 1.017 222 V HN 1.302 nan 8.190 nan 0.000 0.428 223 A N 2.822 125.656 122.820 0.023 0.000 2.425 223 A HA 0.517 4.833 4.320 -0.006 0.000 0.249 223 A C 1.121 178.717 177.584 0.020 0.000 1.084 223 A CA -0.178 51.870 52.037 0.018 0.000 0.781 223 A CB 0.126 19.133 19.000 0.012 0.000 1.019 223 A HN 0.919 nan 8.150 nan 0.000 0.490 224 L N 0.961 122.195 121.223 0.019 0.000 1.956 224 L HA -0.258 4.078 4.340 -0.006 0.000 0.216 224 L C 2.408 179.288 176.870 0.016 0.000 1.073 224 L CA 2.349 57.202 54.840 0.021 0.000 0.762 224 L CB -0.645 41.423 42.059 0.015 0.000 0.889 224 L HN 0.893 nan 8.230 nan 0.000 0.433 225 E N -0.307 119.898 120.200 0.008 0.000 2.333 225 E HA -0.217 4.129 4.350 -0.006 0.000 0.200 225 E C 0.883 177.480 176.600 -0.005 0.000 1.010 225 E CA 1.177 57.577 56.400 0.001 0.000 0.841 225 E CB -0.210 29.489 29.700 -0.000 0.000 0.757 225 E HN 0.442 nan 8.360 nan 0.000 0.508 226 D N -0.879 119.520 120.400 -0.002 0.000 2.402 226 D HA 0.079 4.715 4.640 -0.006 0.000 0.216 226 D C 1.149 177.441 176.300 -0.012 0.000 1.128 226 D CA -0.041 53.953 54.000 -0.009 0.000 0.833 226 D CB 0.549 41.348 40.800 -0.001 0.000 0.971 226 D HN -0.005 nan 8.370 nan 0.000 0.503 227 V N 0.414 120.326 119.914 -0.004 0.000 2.343 227 V HA -0.157 3.959 4.120 -0.006 0.000 0.247 227 V C 1.987 178.032 176.094 -0.081 0.000 1.051 227 V CA 1.327 63.629 62.300 0.004 0.000 1.036 227 V CB -0.146 31.709 31.823 0.054 0.000 0.654 227 V HN 0.301 nan 8.190 nan 0.000 0.451 228 L N -0.650 120.507 121.223 -0.110 0.000 2.591 228 L HA 0.124 4.460 4.340 -0.006 0.000 0.228 228 L C 1.540 178.317 176.870 -0.154 0.000 1.133 228 L CA 0.322 55.040 54.840 -0.203 0.000 0.880 228 L CB -0.062 41.893 42.059 -0.173 0.000 1.033 228 L HN 0.202 nan 8.230 nan 0.000 0.450 229 S N -1.734 113.907 115.700 -0.097 0.000 2.559 229 S HA 0.103 4.569 4.470 -0.006 0.000 0.226 229 S C 0.702 175.269 174.600 -0.056 0.000 1.000 229 S CA -0.186 57.971 58.200 -0.070 0.000 0.948 229 S CB 0.501 63.673 63.200 -0.046 0.000 0.870 229 S HN 0.194 nan 8.310 nan 0.000 0.497 230 T N 5.245 119.763 114.554 -0.061 0.000 2.743 230 T HA 0.353 4.700 4.350 -0.006 0.000 0.293 230 T C -2.694 171.985 174.700 -0.035 0.000 0.945 230 T CA -1.291 60.789 62.100 -0.033 0.000 1.030 230 T CB 1.005 69.868 68.868 -0.008 0.000 0.912 230 T HN -0.004 nan 8.240 nan 0.000 0.483 231 P HA 0.373 nan 4.420 nan 0.000 0.276 231 P C -0.464 176.841 177.300 0.009 0.000 1.230 231 P CA -0.479 62.614 63.100 -0.012 0.000 0.776 231 P CB 0.173 31.869 31.700 -0.007 0.000 0.888 232 C N 0.853 120.164 119.300 0.018 0.000 3.336 232 C HA 0.481 4.937 4.460 -0.006 0.000 0.339 232 C C 0.821 175.839 174.990 0.045 0.000 1.468 232 C CA -0.545 58.499 59.018 0.042 0.000 1.287 232 C CB 1.400 29.185 27.740 0.075 0.000 1.682 232 C HN 0.422 nan 8.230 nan 0.000 0.451 233 D N 0.130 120.562 120.400 0.053 0.000 2.269 233 D HA 0.169 4.805 4.640 -0.006 0.000 0.220 233 D C 0.276 176.618 176.300 0.069 0.000 0.962 233 D CA 1.407 55.436 54.000 0.048 0.000 0.884 233 D CB 0.495 41.318 40.800 0.037 0.000 1.023 233 D HN 0.471 nan 8.370 nan 0.000 0.484 234 V N 1.423 121.390 119.914 0.088 0.000 2.604 234 V HA 0.310 4.426 4.120 -0.006 0.000 0.305 234 V C -1.004 175.202 176.094 0.186 0.000 1.043 234 V CA -0.959 61.409 62.300 0.114 0.000 0.888 234 V CB 2.438 34.304 31.823 0.072 0.000 0.995 234 V HN -0.067 nan 8.190 nan 0.000 0.429 235 F N 4.099 124.070 119.950 0.035 0.000 2.426 235 F HA 0.793 5.316 4.527 -0.006 0.000 0.348 235 F C 0.194 176.021 175.800 0.045 0.000 1.124 235 F CA -1.368 56.653 58.000 0.034 0.000 1.008 235 F CB 1.267 40.288 39.000 0.036 0.000 1.139 235 F HN 0.554 nan 8.300 nan 0.000 0.452 236 A N 8.477 130.978 122.820 -0.531 0.000 2.508 236 A HA 0.571 4.887 4.320 -0.006 0.000 0.336 236 A C -2.835 174.329 177.584 -0.699 0.000 1.360 236 A CA -1.562 50.188 52.037 -0.478 0.000 0.841 236 A CB -0.138 18.741 19.000 -0.202 0.000 1.136 236 A HN 0.440 nan 8.150 nan 0.000 0.489 237 P HA 0.213 nan 4.420 nan 0.000 0.277 237 P C 0.007 177.169 177.300 -0.230 0.000 1.354 237 P CA 0.032 62.801 63.100 -0.552 0.000 0.891 237 P CB 0.435 31.938 31.700 -0.328 0.000 1.058 238 C N 3.157 122.357 119.300 -0.166 0.000 2.760 238 C HA 0.537 4.993 4.460 -0.006 0.000 0.293 238 C C 1.600 176.565 174.990 -0.042 0.000 1.383 238 C CA 0.408 59.374 59.018 -0.088 0.000 1.771 238 C CB -1.386 26.302 27.740 -0.087 0.000 2.353 238 C HN 0.562 nan 8.230 nan 0.000 0.578 239 A N 0.896 123.700 122.820 -0.027 0.000 2.385 239 A HA 0.796 5.112 4.320 -0.006 0.000 0.209 239 A C 0.121 177.715 177.584 0.016 0.000 2.123 239 A CA 0.072 52.110 52.037 0.001 0.000 1.674 239 A CB -0.325 18.680 19.000 0.008 0.000 1.212 239 A HN 0.294 nan 8.150 nan 0.000 0.422 240 M N 0.227 119.842 119.600 0.026 0.000 2.368 240 M HA 0.641 5.117 4.480 -0.006 0.000 0.311 240 M C 0.466 176.794 176.300 0.047 0.000 1.168 240 M CA -0.904 54.417 55.300 0.034 0.000 1.044 240 M CB -0.143 32.473 32.600 0.027 0.000 1.506 240 M HN 0.447 nan 8.290 nan 0.000 0.475 241 G N -1.109 107.723 108.800 0.053 0.000 2.511 241 G HA2 0.523 4.479 3.960 -0.006 0.000 0.316 241 G HA3 0.523 4.479 3.960 -0.006 0.000 0.316 241 G C 0.418 175.355 174.900 0.062 0.000 1.210 241 G CA -0.694 44.445 45.100 0.065 0.000 0.969 241 G HN 1.511 nan 8.290 nan 0.000 0.492 242 G N -1.969 106.870 108.800 0.064 0.000 2.221 242 G HA2 -0.143 3.813 3.960 -0.006 0.000 0.265 242 G HA3 -0.143 3.813 3.960 -0.006 0.000 0.265 242 G C 0.984 175.914 174.900 0.050 0.000 1.041 242 G CA 1.185 46.316 45.100 0.052 0.000 0.807 242 G HN 1.727 nan 8.290 nan 0.000 0.502 243 V N -2.487 117.470 119.914 0.072 0.000 2.951 243 V HA 0.355 4.471 4.120 -0.006 0.000 0.255 243 V C 1.566 177.697 176.094 0.061 0.000 1.088 243 V CA 1.126 63.478 62.300 0.086 0.000 1.109 243 V CB -0.117 31.801 31.823 0.159 0.000 0.724 243 V HN 0.444 nan 8.190 nan 0.000 0.471 244 I N 3.554 124.152 120.570 0.046 0.000 2.256 244 I HA 0.260 4.427 4.170 -0.006 0.000 0.294 244 I C 0.853 176.961 176.117 -0.014 0.000 1.127 244 I CA 0.054 61.355 61.300 0.002 0.000 1.247 244 I CB 0.552 38.536 38.000 -0.026 0.000 1.460 244 I HN 0.330 nan 8.210 nan 0.000 0.511 245 T N -0.076 114.470 114.554 -0.012 0.000 2.824 245 T HA 0.182 4.528 4.350 -0.006 0.000 0.277 245 T C 1.197 175.886 174.700 -0.017 0.000 0.975 245 T CA -0.552 61.541 62.100 -0.010 0.000 0.966 245 T CB 1.516 70.379 68.868 -0.007 0.000 1.054 245 T HN 0.373 nan 8.240 nan 0.000 0.533 246 T N 0.535 115.083 114.554 -0.011 0.000 2.746 246 T HA -0.067 4.279 4.350 -0.006 0.000 0.267 246 T C 1.803 176.494 174.700 -0.015 0.000 1.039 246 T CA 1.733 63.826 62.100 -0.011 0.000 1.142 246 T CB -0.479 68.387 68.868 -0.004 0.000 0.866 246 T HN 0.745 nan 8.240 nan 0.000 0.444 247 E N 0.412 120.603 120.200 -0.015 0.000 2.106 247 E HA -0.036 4.310 4.350 -0.006 0.000 0.192 247 E C 2.173 178.755 176.600 -0.028 0.000 0.984 247 E CA 0.565 56.954 56.400 -0.019 0.000 0.806 247 E CB -0.253 29.438 29.700 -0.016 0.000 0.750 247 E HN 0.241 nan 8.360 nan 0.000 0.458 248 V N 0.568 120.462 119.914 -0.033 0.000 2.719 248 V HA -0.098 4.018 4.120 -0.006 0.000 0.252 248 V C 2.051 178.111 176.094 -0.057 0.000 1.065 248 V CA 1.353 63.622 62.300 -0.051 0.000 1.086 248 V CB -0.449 31.340 31.823 -0.056 0.000 0.700 248 V HN 0.321 nan 8.190 nan 0.000 0.467 249 A N 0.034 122.828 122.820 -0.043 0.000 2.070 249 A HA -0.210 4.106 4.320 -0.006 0.000 0.220 249 A C 2.350 179.915 177.584 -0.032 0.000 1.159 249 A CA 1.852 53.865 52.037 -0.040 0.000 0.656 249 A CB -0.421 18.559 19.000 -0.034 0.000 0.800 249 A HN 0.493 nan 8.150 nan 0.000 0.453 250 R N -0.765 119.717 120.500 -0.030 0.000 2.189 250 R HA -0.033 4.303 4.340 -0.006 0.000 0.203 250 R C 1.900 178.181 176.300 -0.031 0.000 1.012 250 R CA 1.549 57.634 56.100 -0.025 0.000 1.015 250 R CB -0.001 30.286 30.300 -0.021 0.000 0.938 250 R HN 0.597 nan 8.270 nan 0.000 0.472 251 T N -1.968 112.561 114.554 -0.042 0.000 3.001 251 T HA 0.149 4.495 4.350 -0.006 0.000 0.251 251 T C 0.496 175.158 174.700 -0.065 0.000 1.040 251 T CA -0.463 61.608 62.100 -0.047 0.000 0.985 251 T CB 0.097 68.936 68.868 -0.049 0.000 1.011 251 T HN -0.015 nan 8.240 nan 0.000 0.509 252 L N 3.008 124.184 121.223 -0.079 0.000 2.559 252 L HA 0.249 4.586 4.340 -0.006 0.000 0.282 252 L C -0.187 176.635 176.870 -0.080 0.000 1.232 252 L CA 0.611 55.385 54.840 -0.111 0.000 0.885 252 L CB 0.161 42.152 42.059 -0.115 0.000 1.131 252 L HN 0.135 nan 8.230 nan 0.000 0.498 253 D N 4.501 124.848 120.400 -0.089 0.000 2.514 253 D HA 0.354 4.990 4.640 -0.006 0.000 0.267 253 D C -0.887 175.395 176.300 -0.031 0.000 1.165 253 D CA 0.013 53.982 54.000 -0.051 0.000 0.958 253 D CB 0.297 41.070 40.800 -0.045 0.000 0.992 253 D HN 0.691 nan 8.370 nan 0.000 0.506 254 C N -1.007 118.288 119.300 -0.008 0.000 3.284 254 C HA 0.622 5.079 4.460 -0.006 0.000 0.348 254 C C 0.944 175.954 174.990 0.033 0.000 1.448 254 C CA -0.602 58.432 59.018 0.027 0.000 1.223 254 C CB 1.591 29.370 27.740 0.065 0.000 1.588 254 C HN 0.176 nan 8.230 nan 0.000 0.451 255 S N -0.510 115.218 115.700 0.046 0.000 2.540 255 S HA 0.449 4.915 4.470 -0.006 0.000 0.222 255 S C -0.002 174.629 174.600 0.052 0.000 1.008 255 S CA 0.116 58.337 58.200 0.035 0.000 0.939 255 S CB 0.327 63.538 63.200 0.018 0.000 0.865 255 S HN 0.783 nan 8.310 nan 0.000 0.499 256 V N 1.254 121.219 119.914 0.085 0.000 3.048 256 V HA 0.485 4.601 4.120 -0.006 0.000 0.303 256 V C -1.281 174.916 176.094 0.172 0.000 1.214 256 V CA -0.696 61.669 62.300 0.109 0.000 0.984 256 V CB 2.346 34.215 31.823 0.077 0.000 1.054 256 V HN -0.038 nan 8.190 nan 0.000 0.430 257 V N 2.667 122.711 119.914 0.217 0.000 2.444 257 V HA 0.891 5.008 4.120 -0.006 0.000 0.294 257 V C -0.067 176.151 176.094 0.207 0.000 1.022 257 V CA -0.119 62.352 62.300 0.285 0.000 0.850 257 V CB 1.572 33.640 31.823 0.408 0.000 0.992 257 V HN 1.107 nan 8.190 nan 0.000 0.426 258 A N 3.899 126.772 122.820 0.088 0.000 2.667 258 A HA 0.825 5.141 4.320 -0.006 0.000 0.291 258 A C -0.108 177.443 177.584 -0.055 0.000 1.123 258 A CA 0.202 52.243 52.037 0.007 0.000 0.832 258 A CB 0.950 19.944 19.000 -0.010 0.000 1.396 258 A HN 1.053 nan 8.150 nan 0.000 0.401 259 G N -0.375 108.388 108.800 -0.061 0.000 3.140 259 G HA2 0.696 4.653 3.960 -0.006 0.000 0.271 259 G HA3 0.696 4.653 3.960 -0.006 0.000 0.271 259 G C 0.577 175.440 174.900 -0.060 0.000 1.370 259 G CA 0.211 45.252 45.100 -0.099 0.000 1.014 259 G HN 1.326 nan 8.290 nan 0.000 0.541 260 A N -1.249 121.536 122.820 -0.058 0.000 2.140 260 A HA 0.701 5.017 4.320 -0.006 0.000 0.209 260 A C 1.543 179.127 177.584 0.000 0.000 1.181 260 A CA 1.216 53.235 52.037 -0.030 0.000 0.824 260 A CB -0.514 18.465 19.000 -0.035 0.000 0.879 260 A HN 1.635 nan 8.150 nan 0.000 0.480 261 A N 0.510 123.331 122.820 0.002 0.000 2.520 261 A HA 0.342 4.658 4.320 -0.006 0.000 0.235 261 A C 0.067 177.692 177.584 0.067 0.000 1.065 261 A CA -0.016 52.041 52.037 0.032 0.000 0.764 261 A CB -0.315 18.699 19.000 0.025 0.000 1.002 261 A HN 0.601 nan 8.150 nan 0.000 0.502 262 N N 1.200 119.949 118.700 0.081 0.000 2.498 262 N HA 0.290 5.026 4.740 -0.006 0.000 0.287 262 N C -0.487 175.091 175.510 0.113 0.000 1.097 262 N CA -0.342 52.773 53.050 0.109 0.000 0.973 262 N CB 0.399 38.952 38.487 0.110 0.000 1.153 262 N HN 0.652 nan 8.380 nan 0.000 0.472 263 N N 0.675 119.458 118.700 0.139 0.000 2.738 263 N HA -0.161 4.575 4.740 -0.006 0.000 0.249 263 N C 0.630 176.205 175.510 0.108 0.000 1.047 263 N CA 0.179 53.305 53.050 0.128 0.000 0.707 263 N CB -1.361 37.190 38.487 0.106 0.000 0.937 263 N HN 0.236 nan 8.380 nan 0.000 0.545 264 V N 0.216 120.206 119.914 0.127 0.000 2.255 264 V HA -0.185 3.931 4.120 -0.006 0.000 0.247 264 V C 1.504 177.622 176.094 0.039 0.000 1.051 264 V CA 1.372 63.730 62.300 0.097 0.000 1.018 264 V CB -0.100 31.811 31.823 0.146 0.000 0.641 264 V HN 0.437 nan 8.190 nan 0.000 0.445 265 I N 0.976 121.549 120.570 0.005 0.000 2.581 265 I HA 0.034 4.200 4.170 -0.006 0.000 0.285 265 I C 1.399 177.526 176.117 0.016 0.000 1.129 265 I CA 0.759 62.037 61.300 -0.036 0.000 1.397 265 I CB -0.146 37.807 38.000 -0.078 0.000 1.399 265 I HN 0.189 nan 8.210 nan 0.000 0.537 266 A N 6.571 129.396 122.820 0.009 0.000 2.067 266 A HA -0.006 4.310 4.320 -0.006 0.000 0.217 266 A C 0.583 178.181 177.584 0.022 0.000 1.156 266 A CA 0.756 52.807 52.037 0.023 0.000 0.683 266 A CB -0.104 18.907 19.000 0.018 0.000 0.808 266 A HN 0.851 nan 8.150 nan 0.000 0.455 267 D N -1.878 118.529 120.400 0.011 0.000 2.655 267 D HA 0.187 4.823 4.640 -0.006 0.000 0.229 267 D C 0.067 176.375 176.300 0.013 0.000 1.229 267 D CA -0.142 53.868 54.000 0.016 0.000 0.807 267 D CB 0.731 41.539 40.800 0.014 0.000 1.514 267 D HN 0.005 nan 8.370 nan 0.000 0.444 268 E N 1.809 122.024 120.200 0.025 0.000 2.026 268 E HA -0.312 4.034 4.350 -0.006 0.000 0.206 268 E C 1.967 178.581 176.600 0.023 0.000 1.028 268 E CA 2.063 58.481 56.400 0.031 0.000 0.845 268 E CB -1.477 28.243 29.700 0.034 0.000 0.772 268 E HN 0.597 nan 8.360 nan 0.000 0.462 269 A N 1.949 124.781 122.820 0.020 0.000 2.009 269 A HA -0.156 4.160 4.320 -0.006 0.000 0.222 269 A C 2.528 180.119 177.584 0.012 0.000 1.175 269 A CA 3.332 55.380 52.037 0.018 0.000 0.651 269 A CB -1.038 17.971 19.000 0.014 0.000 0.815 269 A HN 0.556 nan 8.150 nan 0.000 0.459 270 A N -0.011 122.808 122.820 -0.002 0.000 1.902 270 A HA -0.108 4.208 4.320 -0.006 0.000 0.217 270 A C 2.542 180.108 177.584 -0.030 0.000 1.181 270 A CA 2.406 54.430 52.037 -0.023 0.000 0.623 270 A CB -1.028 17.947 19.000 -0.042 0.000 0.818 270 A HN 1.153 nan 8.150 nan 0.000 0.443 271 S N 0.152 115.837 115.700 -0.026 0.000 2.402 271 S HA -0.178 4.288 4.470 -0.006 0.000 0.229 271 S C 1.352 175.990 174.600 0.063 0.000 1.021 271 S CA 1.526 59.721 58.200 -0.009 0.000 0.974 271 S CB -0.512 62.694 63.200 0.010 0.000 0.800 271 S HN 0.550 nan 8.310 nan 0.000 0.484 272 D N 1.692 122.130 120.400 0.062 0.000 2.149 272 D HA 0.047 4.683 4.640 -0.006 0.000 0.201 272 D C 2.022 178.375 176.300 0.089 0.000 0.972 272 D CA 1.097 55.152 54.000 0.093 0.000 0.835 272 D CB -0.356 40.483 40.800 0.066 0.000 0.966 272 D HN 0.470 nan 8.370 nan 0.000 0.476 273 I N 0.871 121.470 120.570 0.048 0.000 2.142 273 I HA -0.247 3.919 4.170 -0.006 0.000 0.240 273 I C 2.527 178.665 176.117 0.036 0.000 1.078 273 I CA 0.846 62.164 61.300 0.029 0.000 1.343 273 I CB -0.283 37.721 38.000 0.008 0.000 1.046 273 I HN -0.045 nan 8.210 nan 0.000 0.405 274 L N -0.268 120.981 121.223 0.043 0.000 2.012 274 L HA -0.281 4.055 4.340 -0.006 0.000 0.210 274 L C 2.774 179.710 176.870 0.110 0.000 1.073 274 L CA 1.554 56.429 54.840 0.058 0.000 0.748 274 L CB -0.965 41.127 42.059 0.055 0.000 0.891 274 L HN 0.295 nan 8.230 nan 0.000 0.431 275 H N 0.158 119.249 119.070 0.034 0.000 2.319 275 H HA -0.169 4.383 4.556 -0.006 0.000 0.299 275 H C 2.122 177.464 175.328 0.024 0.000 1.092 275 H CA 1.664 57.738 56.048 0.042 0.000 1.302 275 H CB -0.057 29.739 29.762 0.057 0.000 1.373 275 H HN 0.310 nan 8.280 nan 0.000 0.497 276 A N 0.476 123.301 122.820 0.009 0.000 2.015 276 A HA -0.086 4.230 4.320 -0.006 0.000 0.219 276 A C 2.230 179.776 177.584 -0.063 0.000 1.163 276 A CA 1.168 53.169 52.037 -0.058 0.000 0.646 276 A CB -0.207 18.786 19.000 -0.011 0.000 0.806 276 A HN 0.417 nan 8.150 nan 0.000 0.448 277 R N -1.269 119.211 120.500 -0.033 0.000 2.313 277 R HA 0.146 4.482 4.340 -0.006 0.000 0.199 277 R C 1.189 177.465 176.300 -0.041 0.000 0.958 277 R CA 0.567 56.649 56.100 -0.030 0.000 1.047 277 R CB -0.100 30.192 30.300 -0.014 0.000 0.955 277 R HN 0.677 nan 8.270 nan 0.000 0.481 278 G N 1.703 110.462 108.800 -0.069 0.000 2.136 278 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.242 278 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.242 278 G C 0.087 174.975 174.900 -0.021 0.000 0.989 278 G CA -0.204 44.851 45.100 -0.074 0.000 0.682 278 G HN 0.239 nan 8.290 nan 0.000 0.522 279 I N 0.820 121.402 120.570 0.019 0.000 2.337 279 I HA 0.367 4.533 4.170 -0.006 0.000 0.291 279 I C 0.566 176.747 176.117 0.106 0.000 1.046 279 I CA -0.915 60.418 61.300 0.055 0.000 1.324 279 I CB 1.190 39.228 38.000 0.064 0.000 1.409 279 I HN 0.079 nan 8.210 nan 0.000 0.494 280 L N 9.020 130.290 121.223 0.079 0.000 2.361 280 L HA 0.197 4.533 4.340 -0.006 0.000 0.278 280 L C -0.865 176.108 176.870 0.171 0.000 1.113 280 L CA 0.069 54.952 54.840 0.071 0.000 0.849 280 L CB 0.044 42.047 42.059 -0.093 0.000 1.155 280 L HN 0.424 nan 8.230 nan 0.000 0.452 281 Y N 5.184 125.536 120.300 0.087 0.000 2.335 281 Y HA 0.679 5.225 4.550 -0.007 0.000 0.338 281 Y C -0.243 175.755 175.900 0.163 0.000 0.977 281 Y CA -1.323 56.842 58.100 0.109 0.000 1.114 281 Y CB 1.299 39.814 38.460 0.092 0.000 1.182 281 Y HN 0.734 nan 8.280 nan 0.000 0.463 282 A N 8.901 131.517 122.820 -0.340 0.000 2.343 282 A HA 0.496 4.812 4.320 -0.006 0.000 0.305 282 A C -2.673 174.311 177.584 -1.000 0.000 1.308 282 A CA -1.788 49.989 52.037 -0.432 0.000 0.949 282 A CB -0.554 18.326 19.000 -0.200 0.000 1.148 282 A HN 0.643 nan 8.150 nan 0.000 0.545 283 P HA -0.041 nan 4.420 nan 0.000 0.260 283 P C 0.249 177.168 177.300 -0.636 0.000 1.185 283 P CA 0.332 62.869 63.100 -0.938 0.000 0.763 283 P CB 0.703 31.953 31.700 -0.748 0.000 0.776 284 D N 4.726 124.955 120.400 -0.285 0.000 2.127 284 D HA -0.294 4.342 4.640 -0.006 0.000 0.190 284 D C 1.453 177.693 176.300 -0.101 0.000 1.000 284 D CA 1.774 55.730 54.000 -0.073 0.000 0.839 284 D CB -1.569 39.318 40.800 0.144 0.000 0.955 284 D HN 0.484 nan 8.370 nan 0.000 0.446 285 F N 0.069 120.025 119.950 0.010 0.000 2.449 285 F HA 0.013 4.536 4.527 -0.006 0.000 0.299 285 F C 1.700 177.481 175.800 -0.031 0.000 1.092 285 F CA 0.365 58.369 58.000 0.006 0.000 1.446 285 F CB -0.576 38.440 39.000 0.028 0.000 1.084 285 F HN -0.039 nan 8.300 nan 0.000 0.567 286 V N 0.501 120.092 119.914 -0.539 0.000 2.521 286 V HA 0.120 4.236 4.120 -0.006 0.000 0.239 286 V C 2.742 178.702 176.094 -0.224 0.000 1.053 286 V CA 1.177 63.249 62.300 -0.381 0.000 1.073 286 V CB -0.719 30.790 31.823 -0.523 0.000 0.746 286 V HN 0.423 nan 8.190 nan 0.000 0.476 287 A N 1.812 124.483 122.820 -0.249 0.000 2.015 287 A HA -0.168 4.148 4.320 -0.006 0.000 0.219 287 A C 1.756 179.281 177.584 -0.098 0.000 1.163 287 A CA 1.882 53.815 52.037 -0.172 0.000 0.646 287 A CB -0.666 18.219 19.000 -0.193 0.000 0.806 287 A HN 0.755 nan 8.150 nan 0.000 0.448 288 N N -0.297 118.366 118.700 -0.063 0.000 2.314 288 N HA 0.307 5.043 4.740 -0.006 0.000 0.200 288 N C 0.935 176.452 175.510 0.012 0.000 1.135 288 N CA 0.822 53.862 53.050 -0.017 0.000 0.835 288 N CB -0.283 38.208 38.487 0.007 0.000 0.989 288 N HN 0.216 nan 8.380 nan 0.000 0.478 289 A N 0.015 122.840 122.820 0.008 0.000 2.168 289 A HA 0.203 4.519 4.320 -0.006 0.000 0.215 289 A C 2.155 179.762 177.584 0.038 0.000 1.152 289 A CA 0.831 52.890 52.037 0.037 0.000 0.716 289 A CB -1.186 17.834 19.000 0.034 0.000 0.794 289 A HN 0.406 nan 8.150 nan 0.000 0.465 290 G N 0.120 108.928 108.800 0.013 0.000 2.503 290 G HA2 -0.127 3.829 3.960 -0.006 0.000 0.221 290 G HA3 -0.127 3.829 3.960 -0.006 0.000 0.221 290 G C 1.459 176.396 174.900 0.062 0.000 1.131 290 G CA 1.284 46.396 45.100 0.019 0.000 0.756 290 G HN 0.655 nan 8.290 nan 0.000 0.572 291 G N 0.662 109.494 108.800 0.053 0.000 2.403 291 G HA2 0.163 4.119 3.960 -0.006 0.000 0.216 291 G HA3 0.163 4.119 3.960 -0.006 0.000 0.216 291 G C 2.012 176.981 174.900 0.116 0.000 1.154 291 G CA 1.317 46.462 45.100 0.075 0.000 0.784 291 G HN 0.640 nan 8.290 nan 0.000 0.538 292 A N 0.820 123.692 122.820 0.087 0.000 1.930 292 A HA 0.111 4.427 4.320 -0.006 0.000 0.217 292 A C 2.352 179.952 177.584 0.028 0.000 1.175 292 A CA 0.970 53.041 52.037 0.056 0.000 0.627 292 A CB -0.321 18.717 19.000 0.063 0.000 0.815 292 A HN 0.356 nan 8.150 nan 0.000 0.443 293 I N -1.130 119.489 120.570 0.081 0.000 2.163 293 I HA -0.326 3.840 4.170 -0.006 0.000 0.243 293 I C 2.536 178.736 176.117 0.139 0.000 1.085 293 I CA 2.078 63.452 61.300 0.123 0.000 1.347 293 I CB -0.520 37.574 38.000 0.157 0.000 1.044 293 I HN 0.607 nan 8.210 nan 0.000 0.408 294 H N 1.253 120.353 119.070 0.051 0.000 2.270 294 H HA -0.133 4.419 4.556 -0.007 0.000 0.299 294 H C 2.189 177.493 175.328 -0.040 0.000 1.077 294 H CA 1.881 57.961 56.048 0.052 0.000 1.294 294 H CB -0.215 29.581 29.762 0.058 0.000 1.371 294 H HN 0.118 nan 8.280 nan 0.000 0.491 295 L N -0.446 120.778 121.223 0.002 0.000 1.955 295 L HA -0.212 4.124 4.340 -0.006 0.000 0.213 295 L C 2.630 179.191 176.870 -0.515 0.000 1.072 295 L CA 1.591 56.301 54.840 -0.217 0.000 0.755 295 L CB -0.739 41.248 42.059 -0.120 0.000 0.888 295 L HN 0.230 nan 8.230 nan 0.000 0.432 296 V N 0.311 119.915 119.914 -0.516 0.000 2.261 296 V HA -0.221 3.896 4.120 -0.006 0.000 0.246 296 V C 2.680 178.408 176.094 -0.610 0.000 1.047 296 V CA 2.031 63.953 62.300 -0.629 0.000 1.015 296 V CB -1.519 30.024 31.823 -0.466 0.000 0.642 296 V HN 0.615 nan 8.190 nan 0.000 0.446 297 G N 0.124 108.612 108.800 -0.521 0.000 2.513 297 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.219 297 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.219 297 G C 1.751 176.388 174.900 -0.438 0.000 1.160 297 G CA 0.969 45.682 45.100 -0.646 0.000 0.767 297 G HN 0.387 nan 8.290 nan 0.000 0.571 298 R N 0.101 120.424 120.500 -0.296 0.000 2.075 298 R HA 0.104 4.440 4.340 -0.006 0.000 0.220 298 R C 2.390 178.552 176.300 -0.228 0.000 1.118 298 R CA 0.911 56.883 56.100 -0.214 0.000 0.986 298 R CB -0.558 29.577 30.300 -0.276 0.000 0.884 298 R HN 0.460 nan 8.270 nan 0.000 0.439 299 E N 0.442 120.466 120.200 -0.294 0.000 2.285 299 E HA -0.028 4.318 4.350 -0.006 0.000 0.194 299 E C 1.693 178.144 176.600 -0.248 0.000 0.997 299 E CA 0.638 56.908 56.400 -0.217 0.000 0.845 299 E CB 0.421 30.024 29.700 -0.162 0.000 0.782 299 E HN 0.023 nan 8.360 nan 0.000 0.491 300 V N 0.438 120.112 119.914 -0.400 0.000 2.784 300 V HA -0.054 4.062 4.120 -0.006 0.000 0.231 300 V C 1.930 177.805 176.094 -0.364 0.000 1.128 300 V CA 0.352 62.429 62.300 -0.372 0.000 1.178 300 V CB -0.114 31.433 31.823 -0.460 0.000 0.943 300 V HN 0.143 nan 8.190 nan 0.000 0.500 301 L N 1.290 122.183 121.223 -0.550 0.000 2.450 301 L HA 0.101 4.437 4.340 -0.006 0.000 0.224 301 L C 1.454 178.049 176.870 -0.458 0.000 1.149 301 L CA 1.060 55.494 54.840 -0.677 0.000 0.816 301 L CB -1.030 40.138 42.059 -1.486 0.000 0.932 301 L HN 0.658 nan 8.230 nan 0.000 0.449 302 G N -0.487 108.127 108.800 -0.309 0.000 2.367 302 G HA2 -0.244 3.712 3.960 -0.006 0.000 0.295 302 G HA3 -0.244 3.712 3.960 -0.006 0.000 0.295 302 G C -0.479 174.473 174.900 0.086 0.000 1.019 302 G CA -0.312 44.730 45.100 -0.097 0.000 1.224 302 G HN 0.170 nan 8.290 nan 0.000 0.510 303 W N 0.339 121.596 121.300 -0.073 0.000 2.578 303 W HA 0.730 5.388 4.660 -0.005 0.000 0.346 303 W C 0.956 177.448 176.519 -0.046 0.000 1.075 303 W CA -1.254 56.058 57.345 -0.055 0.000 1.233 303 W CB 1.465 30.892 29.460 -0.056 0.000 1.358 303 W HN 0.666 nan 8.180 nan 0.000 0.574 304 S N 0.753 116.580 115.700 0.212 0.000 2.579 304 S HA 0.045 4.511 4.470 -0.006 0.000 0.275 304 S C 0.897 175.560 174.600 0.104 0.000 1.345 304 S CA 0.117 58.378 58.200 0.101 0.000 1.031 304 S CB 1.086 64.308 63.200 0.036 0.000 0.892 304 S HN 0.522 nan 8.310 nan 0.000 0.529 305 E N 1.353 121.603 120.200 0.083 0.000 2.077 305 E HA -0.150 4.196 4.350 -0.006 0.000 0.193 305 E C 2.325 178.998 176.600 0.121 0.000 0.989 305 E CA 1.505 57.971 56.400 0.109 0.000 0.800 305 E CB -0.272 29.482 29.700 0.090 0.000 0.746 305 E HN 0.889 nan 8.360 nan 0.000 0.452 306 S N 0.542 116.280 115.700 0.064 0.000 2.370 306 S HA -0.145 4.321 4.470 -0.006 0.000 0.226 306 S C 2.209 176.845 174.600 0.060 0.000 1.033 306 S CA 1.215 59.441 58.200 0.042 0.000 1.011 306 S CB -0.471 62.725 63.200 -0.006 0.000 0.852 306 S HN 0.082 nan 8.310 nan 0.000 0.457 307 V N 1.299 121.207 119.914 -0.011 0.000 2.358 307 V HA -0.094 4.022 4.120 -0.006 0.000 0.246 307 V C 2.710 178.737 176.094 -0.113 0.000 1.047 307 V CA 1.623 63.839 62.300 -0.140 0.000 1.035 307 V CB -0.619 31.034 31.823 -0.283 0.000 0.658 307 V HN 0.487 nan 8.190 nan 0.000 0.452 308 V N -0.144 119.798 119.914 0.045 0.000 2.392 308 V HA -0.350 3.766 4.120 -0.006 0.000 0.249 308 V C 2.330 178.504 176.094 0.134 0.000 1.059 308 V CA 2.667 65.062 62.300 0.159 0.000 1.051 308 V CB -0.800 31.167 31.823 0.240 0.000 0.658 308 V HN 0.821 nan 8.190 nan 0.000 0.455 309 H N 0.279 119.387 119.070 0.062 0.000 2.357 309 H HA -0.148 4.404 4.556 -0.007 0.000 0.301 309 H C 2.269 177.609 175.328 0.021 0.000 1.082 309 H CA 2.041 58.130 56.048 0.068 0.000 1.342 309 H CB 0.070 29.888 29.762 0.093 0.000 1.389 309 H HN 0.541 nan 8.280 nan 0.000 0.511 310 E N 0.290 120.562 120.200 0.119 0.000 2.110 310 E HA -0.158 4.189 4.350 -0.006 0.000 0.193 310 E C 2.292 178.838 176.600 -0.090 0.000 0.988 310 E CA 0.826 57.238 56.400 0.020 0.000 0.804 310 E CB 0.084 29.770 29.700 -0.024 0.000 0.745 310 E HN 0.474 nan 8.360 nan 0.000 0.458 311 R N 0.412 120.852 120.500 -0.100 0.000 2.115 311 R HA 0.001 4.337 4.340 -0.006 0.000 0.230 311 R C 2.234 178.496 176.300 -0.064 0.000 1.111 311 R CA 1.049 57.097 56.100 -0.087 0.000 0.976 311 R CB -0.308 29.947 30.300 -0.074 0.000 0.870 311 R HN 0.131 nan 8.270 nan 0.000 0.445 312 A N 0.738 123.506 122.820 -0.086 0.000 1.968 312 A HA -0.036 4.280 4.320 -0.006 0.000 0.217 312 A C 2.326 179.820 177.584 -0.151 0.000 1.169 312 A CA 0.860 52.839 52.037 -0.098 0.000 0.638 312 A CB -0.209 18.730 19.000 -0.102 0.000 0.812 312 A HN 0.081 nan 8.150 nan 0.000 0.446 313 V N -0.350 119.435 119.914 -0.215 0.000 2.719 313 V HA -0.112 4.005 4.120 -0.006 0.000 0.252 313 V C 2.810 178.831 176.094 -0.122 0.000 1.065 313 V CA 1.420 63.608 62.300 -0.186 0.000 1.086 313 V CB -0.678 31.022 31.823 -0.205 0.000 0.700 313 V HN 0.568 nan 8.190 nan 0.000 0.467 314 A N -0.285 122.471 122.820 -0.105 0.000 2.216 314 A HA -0.075 4.241 4.320 -0.006 0.000 0.214 314 A C 2.054 179.582 177.584 -0.094 0.000 1.160 314 A CA 0.917 52.902 52.037 -0.086 0.000 0.725 314 A CB -0.612 18.343 19.000 -0.074 0.000 0.784 314 A HN 0.533 nan 8.150 nan 0.000 0.472 315 I N -0.257 120.251 120.570 -0.104 0.000 2.248 315 I HA -0.288 3.878 4.170 -0.006 0.000 0.248 315 I C 2.638 178.663 176.117 -0.154 0.000 1.107 315 I CA 1.182 62.409 61.300 -0.121 0.000 1.373 315 I CB -0.455 37.474 38.000 -0.117 0.000 1.055 315 I HN 0.424 nan 8.210 nan 0.000 0.418 316 G N 0.453 109.168 108.800 -0.142 0.000 2.459 316 G HA2 -0.367 3.589 3.960 -0.006 0.000 0.217 316 G HA3 -0.367 3.589 3.960 -0.006 0.000 0.217 316 G C 1.261 176.074 174.900 -0.145 0.000 1.183 316 G CA 1.279 46.292 45.100 -0.146 0.000 0.776 316 G HN 0.396 nan 8.290 nan 0.000 0.552 317 D N 0.143 120.477 120.400 -0.111 0.000 2.126 317 D HA -0.144 4.492 4.640 -0.006 0.000 0.190 317 D C 2.521 178.747 176.300 -0.124 0.000 1.001 317 D CA 2.013 55.957 54.000 -0.093 0.000 0.841 317 D CB -0.489 40.267 40.800 -0.072 0.000 0.949 317 D HN 0.258 nan 8.370 nan 0.000 0.446 318 T N -0.031 114.437 114.554 -0.143 0.000 2.788 318 T HA -0.080 4.266 4.350 -0.006 0.000 0.268 318 T C 1.991 176.525 174.700 -0.276 0.000 1.044 318 T CA 0.663 62.662 62.100 -0.167 0.000 1.139 318 T CB -0.254 68.527 68.868 -0.146 0.000 0.867 318 T HN 0.181 nan 8.240 nan 0.000 0.454 319 L N 0.967 121.973 121.223 -0.362 0.000 2.201 319 L HA -0.068 4.269 4.340 -0.006 0.000 0.212 319 L C 2.436 178.884 176.870 -0.702 0.000 1.105 319 L CA 0.769 55.209 54.840 -0.666 0.000 0.775 319 L CB -0.438 41.200 42.059 -0.701 0.000 0.913 319 L HN 0.224 nan 8.230 nan 0.000 0.440 320 N N -0.161 118.351 118.700 -0.313 0.000 2.120 320 N HA -0.218 4.518 4.740 -0.006 0.000 0.188 320 N C 1.782 177.224 175.510 -0.113 0.000 1.024 320 N CA 1.113 54.089 53.050 -0.124 0.000 0.852 320 N CB -0.165 38.319 38.487 -0.005 0.000 1.003 320 N HN 0.385 nan 8.380 nan 0.000 0.424 321 Q N 0.427 120.144 119.800 -0.139 0.000 2.050 321 Q HA -0.088 4.248 4.340 -0.006 0.000 0.202 321 Q C 2.021 177.948 176.000 -0.122 0.000 0.980 321 Q CA 1.162 56.908 55.803 -0.095 0.000 0.840 321 Q CB 0.007 28.694 28.738 -0.086 0.000 0.898 321 Q HN 0.113 nan 8.270 nan 0.000 0.424 322 V N 0.728 120.491 119.914 -0.252 0.000 2.252 322 V HA -0.304 3.812 4.120 -0.006 0.000 0.249 322 V C 2.080 178.101 176.094 -0.121 0.000 1.056 322 V CA 1.926 64.069 62.300 -0.262 0.000 1.022 322 V CB -0.743 30.803 31.823 -0.461 0.000 0.641 322 V HN 0.305 nan 8.190 nan 0.000 0.445 323 F N 0.709 120.533 119.950 -0.211 0.000 2.043 323 F HA -0.254 4.269 4.527 -0.006 0.000 0.297 323 F C 2.555 178.281 175.800 -0.124 0.000 1.121 323 F CA 1.855 59.683 58.000 -0.286 0.000 1.199 323 F CB -1.371 37.191 39.000 -0.730 0.000 0.968 323 F HN 0.337 nan 8.300 nan 0.000 0.478 324 E N 0.638 120.917 120.200 0.133 0.000 2.068 324 E HA -0.276 4.070 4.350 -0.006 0.000 0.207 324 E C 2.163 178.815 176.600 0.087 0.000 1.032 324 E CA 2.501 58.972 56.400 0.119 0.000 0.839 324 E CB -0.616 29.131 29.700 0.080 0.000 0.758 324 E HN 0.449 nan 8.360 nan 0.000 0.457 325 I N 0.717 121.317 120.570 0.051 0.000 2.151 325 I HA -0.316 3.850 4.170 -0.006 0.000 0.243 325 I C 2.794 178.945 176.117 0.057 0.000 1.080 325 I CA 1.488 62.812 61.300 0.041 0.000 1.339 325 I CB -0.560 37.450 38.000 0.017 0.000 1.039 325 I HN 0.247 nan 8.210 nan 0.000 0.409 326 S N 0.517 116.258 115.700 0.068 0.000 2.374 326 S HA -0.252 4.214 4.470 -0.006 0.000 0.227 326 S C 1.709 176.378 174.600 0.115 0.000 1.037 326 S CA 2.160 60.403 58.200 0.071 0.000 1.024 326 S CB -0.330 62.919 63.200 0.081 0.000 0.861 326 S HN 0.390 nan 8.310 nan 0.000 0.456 327 D N 0.790 121.269 120.400 0.132 0.000 2.162 327 D HA 0.043 4.679 4.640 -0.006 0.000 0.203 327 D C 1.936 178.294 176.300 0.097 0.000 0.967 327 D CA 0.980 55.061 54.000 0.135 0.000 0.840 327 D CB -0.533 40.365 40.800 0.164 0.000 0.972 327 D HN 0.636 nan 8.370 nan 0.000 0.482 328 N N 0.128 118.877 118.700 0.081 0.000 2.220 328 N HA -0.091 4.645 4.740 -0.006 0.000 0.182 328 N C 0.870 176.412 175.510 0.053 0.000 1.023 328 N CA 0.639 53.725 53.050 0.060 0.000 0.856 328 N CB 0.149 38.667 38.487 0.050 0.000 0.997 328 N HN -0.033 nan 8.380 nan 0.000 0.429 329 D N -0.110 120.322 120.400 0.053 0.000 2.269 329 D HA 0.049 4.685 4.640 -0.006 0.000 0.208 329 D C 0.795 177.127 176.300 0.054 0.000 0.963 329 D CA 0.577 54.605 54.000 0.046 0.000 0.864 329 D CB -0.159 40.664 40.800 0.039 0.000 0.936 329 D HN 0.364 nan 8.370 nan 0.000 0.505 330 G N 0.323 109.166 108.800 0.072 0.000 2.291 330 G HA2 -0.135 3.821 3.960 -0.006 0.000 0.271 330 G HA3 -0.135 3.821 3.960 -0.006 0.000 0.271 330 G C 0.212 175.164 174.900 0.087 0.000 1.099 330 G CA 0.408 45.561 45.100 0.088 0.000 0.919 330 G HN 0.524 nan 8.290 nan 0.000 0.496 331 V N -2.991 116.964 119.914 0.069 0.000 3.102 331 V HA 0.963 5.079 4.120 -0.006 0.000 0.312 331 V C 0.691 176.725 176.094 -0.100 0.000 1.135 331 V CA -0.198 62.116 62.300 0.022 0.000 1.022 331 V CB 1.569 33.403 31.823 0.019 0.000 1.056 331 V HN 1.269 nan 8.190 nan 0.000 0.436 332 T N -0.606 113.852 114.554 -0.160 0.000 2.860 332 T HA 0.367 4.713 4.350 -0.006 0.000 0.299 332 T C -1.668 172.910 174.700 -0.203 0.000 1.045 332 T CA -0.822 61.041 62.100 -0.396 0.000 1.071 332 T CB 0.772 69.552 68.868 -0.147 0.000 0.985 332 T HN 0.650 nan 8.240 nan 0.000 0.537 333 P HA -0.030 nan 4.420 nan 0.000 0.220 333 P C 0.999 178.295 177.300 -0.006 0.000 1.148 333 P CA 0.913 64.004 63.100 -0.015 0.000 0.803 333 P CB -0.027 31.738 31.700 0.108 0.000 0.782 334 D N -0.230 120.208 120.400 0.063 0.000 2.117 334 D HA -0.174 4.462 4.640 -0.006 0.000 0.197 334 D C 1.960 178.342 176.300 0.137 0.000 0.987 334 D CA 1.149 55.232 54.000 0.139 0.000 0.829 334 D CB -0.165 40.777 40.800 0.236 0.000 0.961 334 D HN 0.154 nan 8.370 nan 0.000 0.460 335 E N -0.460 119.786 120.200 0.077 0.000 2.046 335 E HA -0.101 4.245 4.350 -0.006 0.000 0.190 335 E C 2.140 178.776 176.600 0.059 0.000 0.982 335 E CA 0.719 57.159 56.400 0.067 0.000 0.800 335 E CB -0.131 29.591 29.700 0.037 0.000 0.756 335 E HN 0.318 nan 8.360 nan 0.000 0.449 336 A N 1.323 124.161 122.820 0.030 0.000 1.978 336 A HA -0.177 4.139 4.320 -0.006 0.000 0.220 336 A C 2.289 179.886 177.584 0.021 0.000 1.170 336 A CA 1.854 53.901 52.037 0.017 0.000 0.636 336 A CB -0.477 18.525 19.000 0.003 0.000 0.810 336 A HN 0.308 nan 8.150 nan 0.000 0.448 337 A N -0.566 122.276 122.820 0.037 0.000 1.930 337 A HA -0.008 4.308 4.320 -0.006 0.000 0.215 337 A C 2.196 179.947 177.584 0.279 0.000 1.176 337 A CA 1.150 53.237 52.037 0.084 0.000 0.632 337 A CB -0.337 18.615 19.000 -0.080 0.000 0.819 337 A HN 0.513 nan 8.150 nan 0.000 0.445 338 R N -0.709 119.962 120.500 0.285 0.000 2.096 338 R HA -0.069 4.267 4.340 -0.006 0.000 0.235 338 R C 2.227 178.571 176.300 0.072 0.000 1.127 338 R CA 1.737 57.929 56.100 0.154 0.000 0.968 338 R CB -0.685 29.657 30.300 0.070 0.000 0.861 338 R HN 0.491 nan 8.270 nan 0.000 0.440 339 T N 1.773 116.366 114.554 0.066 0.000 2.622 339 T HA -0.182 4.164 4.350 -0.006 0.000 0.266 339 T C 1.731 176.451 174.700 0.033 0.000 1.047 339 T CA 1.539 63.661 62.100 0.036 0.000 1.159 339 T CB -0.329 68.558 68.868 0.031 0.000 0.863 339 T HN 0.123 nan 8.240 nan 0.000 0.422 340 L N 1.404 122.651 121.223 0.039 0.000 2.013 340 L HA -0.093 4.243 4.340 -0.006 0.000 0.212 340 L C 2.607 179.501 176.870 0.040 0.000 1.073 340 L CA 2.212 57.069 54.840 0.028 0.000 0.753 340 L CB -0.969 41.094 42.059 0.007 0.000 0.890 340 L HN 0.252 nan 8.230 nan 0.000 0.432 341 A N -0.528 122.337 122.820 0.076 0.000 1.940 341 A HA -0.129 4.187 4.320 -0.006 0.000 0.219 341 A C 2.337 179.930 177.584 0.015 0.000 1.176 341 A CA 1.714 53.787 52.037 0.059 0.000 0.631 341 A CB -1.645 17.377 19.000 0.037 0.000 0.814 341 A HN 0.584 nan 8.150 nan 0.000 0.446 342 G N -0.734 108.070 108.800 0.007 0.000 2.421 342 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.216 342 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.216 342 G C 1.789 176.689 174.900 0.001 0.000 1.171 342 G CA 0.849 45.946 45.100 -0.005 0.000 0.775 342 G HN 0.561 nan 8.290 nan 0.000 0.543 343 R N -0.058 120.445 120.500 0.007 0.000 2.070 343 R HA 0.028 4.365 4.340 -0.006 0.000 0.233 343 R C 2.813 179.117 176.300 0.006 0.000 1.137 343 R CA 1.115 57.218 56.100 0.006 0.000 0.945 343 R CB -0.348 29.956 30.300 0.006 0.000 0.845 343 R HN 0.228 nan 8.270 nan 0.000 0.430 344 R N 0.370 120.877 120.500 0.010 0.000 2.117 344 R HA -0.154 4.183 4.340 -0.006 0.000 0.243 344 R C 2.345 178.651 176.300 0.010 0.000 1.143 344 R CA 1.507 57.614 56.100 0.012 0.000 0.968 344 R CB -0.423 29.888 30.300 0.019 0.000 0.863 344 R HN 0.250 nan 8.270 nan 0.000 0.444 345 A N 1.335 124.159 122.820 0.007 0.000 1.883 345 A HA -0.190 4.126 4.320 -0.006 0.000 0.217 345 A C 2.074 179.658 177.584 0.000 0.000 1.186 345 A CA 1.335 53.373 52.037 0.002 0.000 0.624 345 A CB -0.377 18.619 19.000 -0.007 0.000 0.822 345 A HN 0.231 nan 8.150 nan 0.000 0.444 346 R N -0.375 120.124 120.500 -0.001 0.000 2.075 346 R HA -0.133 4.203 4.340 -0.006 0.000 0.232 346 R C 2.027 178.328 176.300 0.001 0.000 1.126 346 R CA 1.606 57.705 56.100 -0.001 0.000 0.963 346 R CB -0.477 29.822 30.300 -0.002 0.000 0.858 346 R HN 0.677 nan 8.270 nan 0.000 0.435 347 E N 0.920 121.122 120.200 0.003 0.000 2.150 347 E HA -0.117 4.230 4.350 -0.006 0.000 0.193 347 E C 1.983 178.587 176.600 0.007 0.000 0.985 347 E CA 1.074 57.477 56.400 0.005 0.000 0.814 347 E CB -0.094 29.610 29.700 0.006 0.000 0.752 347 E HN 0.353 nan 8.360 nan 0.000 0.466 348 A N 0.856 123.680 122.820 0.008 0.000 2.019 348 A HA -0.079 4.237 4.320 -0.006 0.000 0.219 348 A C 1.619 179.207 177.584 0.006 0.000 1.164 348 A CA 0.671 52.714 52.037 0.010 0.000 0.644 348 A CB -0.107 18.900 19.000 0.011 0.000 0.805 348 A HN 0.097 nan 8.150 nan 0.000 0.449 349 S N 0.000 115.702 115.700 0.003 0.000 2.498 349 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 349 S CA 0.000 58.201 58.200 0.001 0.000 1.107 349 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 349 S HN 0.000 nan 8.310 nan 0.000 0.517