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 1sde_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPAPDDTGLQ AVLHTALSQG APGAMVRVDD NGTIHQLSEG VADRATGRAI DATA SEQUENCE TTTDRFRVGS VTKSFSAVVL LQLVDEGKLD LDASVNTYLP GLLPDDRITV DATA SEQUENCE RQVMSHRSGL YDYTNDMFAQ TVPGFESVRN KVFSYQDLIT LSLKHGVTNA DATA SEQUENCE PGAAYSYSNT NFVVAGMLIE KLTGHSVATE YQNRIFTPLN LTDTFYVHPD DATA SEQUENCE TVIPGTHANG YLTPDEAGGA LVDSTEQTVS WAQSAGAVIS STQDLDTFFS DATA SEQUENCE ALMSGQLMSA AQLAQMQQWT TVNSTQGYGL GLRRRDLScG ISVYGHTGTV DATA SEQUENCE QGYYTYAFAS KDGKRSVTAL ANTSNNVNVL NTMARTLESA FcGKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.888 176.870 0.029 0.000 1.165 3 L CA 0.000 54.873 54.840 0.055 0.000 0.813 3 L CB 0.000 42.110 42.059 0.084 0.000 0.961 4 P HA 0.272 nan 4.420 nan 0.000 0.269 4 P C -0.554 176.737 177.300 -0.015 0.000 1.211 4 P CA -0.324 62.779 63.100 0.005 0.000 0.781 4 P CB 0.466 32.168 31.700 0.003 0.000 0.877 5 A N 3.302 126.112 122.820 -0.016 0.000 2.477 5 A HA 0.344 4.668 4.320 0.007 0.000 0.246 5 A C -2.037 175.501 177.584 -0.076 0.000 1.078 5 A CA -0.948 51.073 52.037 -0.027 0.000 0.770 5 A CB -1.095 17.910 19.000 0.008 0.000 1.011 5 A HN 0.407 nan 8.150 nan 0.000 0.494 6 P HA 0.086 nan 4.420 nan 0.000 0.267 6 P C -0.738 176.494 177.300 -0.114 0.000 1.200 6 P CA 0.170 63.115 63.100 -0.258 0.000 0.772 6 P CB 0.464 31.781 31.700 -0.640 0.000 0.855 7 D N 1.674 122.020 120.400 -0.090 0.000 2.473 7 D HA 0.089 4.733 4.640 0.007 0.000 0.226 7 D C 0.188 176.481 176.300 -0.012 0.000 1.089 7 D CA -0.127 53.854 54.000 -0.032 0.000 0.883 7 D CB -0.070 40.707 40.800 -0.037 0.000 1.029 7 D HN 0.077 nan 8.370 nan 0.000 0.517 8 D N 1.444 121.867 120.400 0.039 0.000 2.178 8 D HA -0.108 4.536 4.640 0.007 0.000 0.202 8 D C 1.617 177.926 176.300 0.016 0.000 0.974 8 D CA 1.008 55.039 54.000 0.052 0.000 0.841 8 D CB 0.182 41.035 40.800 0.089 0.000 0.953 8 D HN 0.393 nan 8.370 nan 0.000 0.478 9 T N -0.349 114.207 114.554 0.004 0.000 2.746 9 T HA -0.088 4.266 4.350 0.007 0.000 0.267 9 T C 1.958 176.649 174.700 -0.013 0.000 1.039 9 T CA 1.468 63.562 62.100 -0.009 0.000 1.142 9 T CB -0.569 68.292 68.868 -0.012 0.000 0.866 9 T HN 0.270 nan 8.240 nan 0.000 0.444 10 G N 1.215 110.005 108.800 -0.017 0.000 2.418 10 G HA2 -0.115 3.850 3.960 0.007 0.000 0.217 10 G HA3 -0.115 3.850 3.960 0.007 0.000 0.217 10 G C 1.509 176.395 174.900 -0.023 0.000 1.158 10 G CA 0.428 45.514 45.100 -0.023 0.000 0.771 10 G HN 0.434 nan 8.290 nan 0.000 0.545 11 L N 0.033 121.243 121.223 -0.022 0.000 2.012 11 L HA -0.185 4.160 4.340 0.007 0.000 0.210 11 L C 2.992 179.862 176.870 -0.000 0.000 1.073 11 L CA 1.809 56.639 54.840 -0.017 0.000 0.748 11 L CB -0.516 41.535 42.059 -0.012 0.000 0.891 11 L HN 0.351 nan 8.230 nan 0.000 0.431 12 Q N 0.097 119.899 119.800 0.003 0.000 2.061 12 Q HA -0.262 4.082 4.340 0.007 0.000 0.204 12 Q C 2.264 178.278 176.000 0.025 0.000 0.984 12 Q CA 2.077 57.884 55.803 0.008 0.000 0.846 12 Q CB -0.127 28.603 28.738 -0.013 0.000 0.902 12 Q HN 0.510 nan 8.270 nan 0.000 0.421 13 A N -0.072 122.756 122.820 0.013 0.000 1.902 13 A HA -0.130 4.195 4.320 0.007 0.000 0.217 13 A C 2.233 179.848 177.584 0.052 0.000 1.181 13 A CA 1.507 53.566 52.037 0.037 0.000 0.623 13 A CB -0.755 18.251 19.000 0.011 0.000 0.818 13 A HN 0.320 nan 8.150 nan 0.000 0.443 14 V N 0.392 120.315 119.914 0.015 0.000 2.287 14 V HA -0.293 3.831 4.120 0.007 0.000 0.248 14 V C 2.590 178.695 176.094 0.018 0.000 1.053 14 V CA 2.097 64.395 62.300 -0.003 0.000 1.027 14 V CB -0.855 30.947 31.823 -0.036 0.000 0.646 14 V HN 0.589 nan 8.190 nan 0.000 0.447 15 L N -0.706 120.538 121.223 0.035 0.000 2.012 15 L HA -0.233 4.111 4.340 0.007 0.000 0.210 15 L C 2.609 179.522 176.870 0.072 0.000 1.073 15 L CA 2.200 57.068 54.840 0.046 0.000 0.748 15 L CB -0.945 41.144 42.059 0.051 0.000 0.891 15 L HN 0.414 nan 8.230 nan 0.000 0.431 16 H N 0.081 119.145 119.070 -0.010 0.000 2.353 16 H HA -0.147 4.413 4.556 0.007 0.000 0.300 16 H C 2.240 177.561 175.328 -0.012 0.000 1.090 16 H CA 2.095 58.137 56.048 -0.011 0.000 1.327 16 H CB -0.067 29.688 29.762 -0.012 0.000 1.383 16 H HN 0.135 nan 8.280 nan 0.000 0.508 17 T N 0.050 114.613 114.554 0.014 0.000 2.746 17 T HA -0.148 4.206 4.350 0.007 0.000 0.267 17 T C 2.241 176.904 174.700 -0.062 0.000 1.039 17 T CA 1.296 63.370 62.100 -0.044 0.000 1.142 17 T CB -0.694 68.170 68.868 -0.008 0.000 0.866 17 T HN 0.535 nan 8.240 nan 0.000 0.444 18 A N 1.222 124.024 122.820 -0.031 0.000 1.908 18 A HA -0.050 4.275 4.320 0.007 0.000 0.218 18 A C 2.197 179.757 177.584 -0.040 0.000 1.181 18 A CA 1.311 53.338 52.037 -0.016 0.000 0.627 18 A CB -0.856 18.151 19.000 0.012 0.000 0.818 18 A HN 0.355 nan 8.150 nan 0.000 0.445 19 L N 0.700 121.880 121.223 -0.071 0.000 2.042 19 L HA -0.178 4.166 4.340 0.007 0.000 0.210 19 L C 2.993 179.786 176.870 -0.128 0.000 1.076 19 L CA 2.376 57.158 54.840 -0.097 0.000 0.749 19 L CB -0.748 41.241 42.059 -0.117 0.000 0.893 19 L HN 0.604 nan 8.230 nan 0.000 0.432 20 S N -1.494 114.099 115.700 -0.179 0.000 2.442 20 S HA -0.216 4.259 4.470 0.007 0.000 0.236 20 S C 1.705 176.252 174.600 -0.088 0.000 1.007 20 S CA 1.014 59.121 58.200 -0.155 0.000 0.965 20 S CB -0.375 62.718 63.200 -0.177 0.000 0.773 20 S HN 0.615 nan 8.310 nan 0.000 0.504 21 Q N 0.101 119.862 119.800 -0.065 0.000 2.319 21 Q HA 0.371 4.715 4.340 0.007 0.000 0.202 21 Q C 1.169 177.154 176.000 -0.025 0.000 0.896 21 Q CA 0.313 56.095 55.803 -0.035 0.000 0.942 21 Q CB 0.663 29.390 28.738 -0.019 0.000 1.083 21 Q HN 0.774 nan 8.270 nan 0.000 0.510 22 G N 0.262 109.039 108.800 -0.038 0.000 2.227 22 G HA2 -0.152 3.812 3.960 0.007 0.000 0.168 22 G HA3 -0.152 3.812 3.960 0.007 0.000 0.168 22 G C 0.068 174.945 174.900 -0.037 0.000 1.006 22 G CA -0.279 44.797 45.100 -0.040 0.000 0.684 22 G HN 0.378 nan 8.290 nan 0.000 0.489 23 A N 0.808 123.615 122.820 -0.021 0.000 2.409 23 A HA 0.702 5.026 4.320 0.007 0.000 0.267 23 A C -0.364 177.195 177.584 -0.043 0.000 1.127 23 A CA -0.394 51.636 52.037 -0.013 0.000 0.795 23 A CB 0.706 19.718 19.000 0.020 0.000 1.061 23 A HN 0.064 nan 8.150 nan 0.000 0.502 24 P HA 0.009 nan 4.420 nan 0.000 0.217 24 P C 0.769 178.046 177.300 -0.038 0.000 1.150 24 P CA 1.725 64.766 63.100 -0.098 0.000 0.832 24 P CB 0.260 31.840 31.700 -0.200 0.000 0.787 25 G N -1.926 106.876 108.800 0.003 0.000 2.660 25 G HA2 0.681 4.645 3.960 0.007 0.000 0.294 25 G HA3 0.681 4.645 3.960 0.007 0.000 0.294 25 G C -1.923 172.993 174.900 0.026 0.000 1.369 25 G CA -0.257 44.855 45.100 0.020 0.000 0.912 25 G HN 0.160 nan 8.290 nan 0.000 0.479 26 A N 0.882 123.718 122.820 0.027 0.000 2.547 26 A HA 0.894 5.218 4.320 0.007 0.000 0.297 26 A C -0.498 177.102 177.584 0.027 0.000 1.056 26 A CA -0.353 51.700 52.037 0.028 0.000 0.688 26 A CB 1.572 20.592 19.000 0.033 0.000 1.282 26 A HN 1.878 nan 8.150 nan 0.000 0.400 27 M N 0.773 120.384 119.600 0.019 0.000 2.773 27 M HA 0.882 5.366 4.480 0.007 0.000 0.270 27 M C -1.934 174.386 176.300 0.034 0.000 1.238 27 M CA -0.931 54.386 55.300 0.028 0.000 0.832 27 M CB 1.851 34.470 32.600 0.031 0.000 1.672 27 M HN 1.273 nan 8.290 nan 0.000 0.480 28 V N 0.852 120.796 119.914 0.050 0.000 3.000 28 V HA 0.721 4.846 4.120 0.007 0.000 0.300 28 V C -1.938 174.202 176.094 0.076 0.000 1.251 28 V CA -0.347 61.990 62.300 0.062 0.000 0.972 28 V CB 2.659 34.505 31.823 0.038 0.000 1.065 28 V HN 1.015 nan 8.190 nan 0.000 0.431 29 R N 4.826 125.384 120.500 0.097 0.000 2.483 29 R HA 0.742 5.087 4.340 0.007 0.000 0.303 29 R C -2.032 174.321 176.300 0.087 0.000 0.987 29 R CA -0.396 55.766 56.100 0.102 0.000 0.881 29 R CB 2.011 32.386 30.300 0.124 0.000 1.177 29 R HN 0.599 nan 8.270 nan 0.000 0.451 30 V N 3.678 123.629 119.914 0.061 0.000 2.394 30 V HA 0.187 4.311 4.120 0.007 0.000 0.282 30 V C -0.210 175.917 176.094 0.054 0.000 1.031 30 V CA -0.607 61.685 62.300 -0.013 0.000 0.881 30 V CB 1.490 33.202 31.823 -0.184 0.000 0.982 30 V HN 0.665 nan 8.190 nan 0.000 0.451 31 D N 3.527 123.955 120.400 0.047 0.000 2.412 31 D HA 0.171 4.815 4.640 0.007 0.000 0.224 31 D C -0.649 175.672 176.300 0.036 0.000 1.093 31 D CA -0.337 53.705 54.000 0.070 0.000 0.850 31 D CB 1.282 42.132 40.800 0.084 0.000 1.046 31 D HN 0.566 nan 8.370 nan 0.000 0.507 32 D N 3.558 123.987 120.400 0.048 0.000 2.518 32 D HA 0.117 4.762 4.640 0.007 0.000 0.230 32 D C 0.300 176.630 176.300 0.050 0.000 1.138 32 D CA -0.174 53.837 54.000 0.018 0.000 0.964 32 D CB -0.807 39.994 40.800 0.002 0.000 1.011 32 D HN 0.581 nan 8.370 nan 0.000 0.517 33 N N 3.056 121.786 118.700 0.050 0.000 2.714 33 N HA -0.289 4.455 4.740 0.007 0.000 0.252 33 N C 0.788 176.327 175.510 0.048 0.000 1.014 33 N CA 0.742 53.822 53.050 0.050 0.000 0.735 33 N CB -0.848 37.666 38.487 0.045 0.000 0.924 33 N HN 0.729 nan 8.380 nan 0.000 0.540 34 G N -1.667 107.164 108.800 0.053 0.000 2.194 34 G HA2 -0.241 3.723 3.960 0.007 0.000 0.236 34 G HA3 -0.241 3.723 3.960 0.007 0.000 0.236 34 G C 0.057 174.986 174.900 0.048 0.000 0.987 34 G CA 0.481 45.609 45.100 0.047 0.000 0.635 34 G HN 0.491 nan 8.290 nan 0.000 0.520 35 T N 2.383 116.976 114.554 0.065 0.000 2.779 35 T HA 0.634 4.989 4.350 0.007 0.000 0.280 35 T C 0.109 174.879 174.700 0.116 0.000 0.987 35 T CA -0.462 61.676 62.100 0.064 0.000 0.966 35 T CB 1.599 70.512 68.868 0.074 0.000 0.933 35 T HN 0.206 nan 8.240 nan 0.000 0.442 36 I N 3.700 124.306 120.570 0.061 0.000 2.396 36 I HA 0.300 4.474 4.170 0.007 0.000 0.292 36 I C 0.637 176.780 176.117 0.043 0.000 0.999 36 I CA -0.735 60.621 61.300 0.092 0.000 1.310 36 I CB 0.538 38.568 38.000 0.050 0.000 1.404 36 I HN 0.615 nan 8.210 nan 0.000 0.496 37 H N 5.749 124.817 119.070 -0.004 0.000 2.489 37 H HA 0.505 5.065 4.556 0.007 0.000 0.343 37 H C -0.580 174.750 175.328 0.004 0.000 1.086 37 H CA -0.745 55.298 56.048 -0.008 0.000 1.198 37 H CB 2.256 32.001 29.762 -0.029 0.000 1.490 37 H HN 0.523 nan 8.280 nan 0.000 0.504 38 Q N 2.695 122.554 119.800 0.099 0.000 2.268 38 Q HA 0.545 4.889 4.340 0.007 0.000 0.266 38 Q C -2.043 173.990 176.000 0.055 0.000 1.006 38 Q CA -0.941 54.907 55.803 0.075 0.000 0.824 38 Q CB 2.162 30.937 28.738 0.062 0.000 1.306 38 Q HN 0.356 nan 8.270 nan 0.000 0.424 39 L N 1.623 122.878 121.223 0.055 0.000 2.434 39 L HA 0.784 5.129 4.340 0.007 0.000 0.260 39 L C -0.854 176.042 176.870 0.042 0.000 0.983 39 L CA -0.244 54.621 54.840 0.042 0.000 0.820 39 L CB 2.584 44.665 42.059 0.037 0.000 1.361 39 L HN 0.944 nan 8.230 nan 0.000 0.410 40 S N 0.087 115.810 115.700 0.038 0.000 2.537 40 S HA 0.831 5.305 4.470 0.007 0.000 0.270 40 S C -1.224 173.399 174.600 0.039 0.000 1.142 40 S CA -0.818 57.406 58.200 0.040 0.000 0.870 40 S CB 2.324 65.549 63.200 0.043 0.000 1.112 40 S HN 0.638 nan 8.310 nan 0.000 0.466 41 E N 0.367 120.593 120.200 0.042 0.000 2.331 41 E HA 0.594 4.949 4.350 0.007 0.000 0.275 41 E C 0.195 176.817 176.600 0.037 0.000 0.895 41 E CA -0.032 56.397 56.400 0.048 0.000 0.753 41 E CB 1.558 31.303 29.700 0.076 0.000 1.216 41 E HN 1.517 nan 8.360 nan 0.000 0.434 42 G N 0.786 109.604 108.800 0.030 0.000 2.545 42 G HA2 -0.152 3.813 3.960 0.007 0.000 0.216 42 G HA3 -0.152 3.813 3.960 0.007 0.000 0.216 42 G C -0.773 174.136 174.900 0.015 0.000 1.314 42 G CA -0.442 44.666 45.100 0.013 0.000 0.906 42 G HN 1.147 nan 8.290 nan 0.000 0.563 43 V N -2.879 117.038 119.914 0.006 0.000 2.628 43 V HA 0.878 5.002 4.120 0.007 0.000 0.306 43 V C 1.163 177.290 176.094 0.055 0.000 1.045 43 V CA 0.406 62.715 62.300 0.015 0.000 0.905 43 V CB 0.944 32.758 31.823 -0.015 0.000 0.997 43 V HN 2.564 nan 8.190 nan 0.000 0.436 44 A N 2.311 125.175 122.820 0.072 0.000 1.968 44 A HA 0.103 4.427 4.320 0.007 0.000 0.217 44 A C 0.942 178.635 177.584 0.182 0.000 1.169 44 A CA 1.571 53.677 52.037 0.114 0.000 0.638 44 A CB -0.277 18.768 19.000 0.075 0.000 0.812 44 A HN 0.984 nan 8.150 nan 0.000 0.446 45 D N -1.161 119.322 120.400 0.137 0.000 2.542 45 D HA 0.204 4.848 4.640 0.007 0.000 0.252 45 D C 0.968 177.309 176.300 0.069 0.000 1.222 45 D CA -0.530 53.581 54.000 0.185 0.000 0.895 45 D CB 0.973 41.837 40.800 0.108 0.000 1.207 45 D HN 0.350 nan 8.370 nan 0.000 0.558 46 R N 2.812 123.287 120.500 -0.040 0.000 2.236 46 R HA 0.110 4.454 4.340 0.007 0.000 0.208 46 R C 1.147 177.386 176.300 -0.103 0.000 1.036 46 R CA 0.911 56.890 56.100 -0.200 0.000 1.001 46 R CB 0.034 30.023 30.300 -0.519 0.000 0.896 46 R HN 0.205 nan 8.270 nan 0.000 0.464 47 A N 1.533 124.339 122.820 -0.023 0.000 1.903 47 A HA -0.069 4.255 4.320 0.007 0.000 0.213 47 A C 2.248 179.835 177.584 0.005 0.000 1.185 47 A CA 1.329 53.365 52.037 -0.001 0.000 0.628 47 A CB -0.517 18.507 19.000 0.041 0.000 0.830 47 A HN 0.539 nan 8.150 nan 0.000 0.446 48 T N -4.595 109.971 114.554 0.019 0.000 3.054 48 T HA 0.363 4.717 4.350 0.007 0.000 0.259 48 T C 1.526 176.228 174.700 0.003 0.000 1.092 48 T CA 1.271 63.378 62.100 0.012 0.000 1.121 48 T CB 0.012 68.890 68.868 0.017 0.000 0.912 48 T HN 1.681 nan 8.240 nan 0.000 0.489 49 G N 1.809 110.607 108.800 -0.003 0.000 2.179 49 G HA2 -0.312 3.652 3.960 0.007 0.000 0.260 49 G HA3 -0.312 3.652 3.960 0.007 0.000 0.260 49 G C 0.174 175.074 174.900 0.001 0.000 0.977 49 G CA 0.144 45.239 45.100 -0.008 0.000 0.641 49 G HN 0.886 nan 8.290 nan 0.000 0.533 50 R N 0.935 121.440 120.500 0.009 0.000 2.502 50 R HA 0.483 4.827 4.340 0.007 0.000 0.292 50 R C 0.957 177.267 176.300 0.017 0.000 0.998 50 R CA 0.425 56.531 56.100 0.010 0.000 1.056 50 R CB 0.106 30.409 30.300 0.006 0.000 0.939 50 R HN 0.753 nan 8.270 nan 0.000 0.411 51 A N 5.432 128.262 122.820 0.017 0.000 2.407 51 A HA 0.155 4.479 4.320 0.007 0.000 0.248 51 A C 0.308 177.911 177.584 0.033 0.000 1.082 51 A CA -0.465 51.585 52.037 0.022 0.000 0.785 51 A CB 0.298 19.310 19.000 0.020 0.000 1.020 51 A HN 0.878 nan 8.150 nan 0.000 0.489 52 I N 1.386 121.981 120.570 0.041 0.000 2.638 52 I HA 0.350 4.525 4.170 0.007 0.000 0.286 52 I C -0.074 176.075 176.117 0.053 0.000 1.088 52 I CA 0.586 61.919 61.300 0.055 0.000 1.397 52 I CB 0.983 39.019 38.000 0.059 0.000 1.414 52 I HN 0.719 nan 8.210 nan 0.000 0.566 53 T N 2.941 117.535 114.554 0.066 0.000 2.900 53 T HA 0.151 4.506 4.350 0.007 0.000 0.303 53 T C 0.711 175.465 174.700 0.090 0.000 1.142 53 T CA -0.209 61.931 62.100 0.067 0.000 1.007 53 T CB 1.693 70.597 68.868 0.060 0.000 1.156 53 T HN 0.692 nan 8.240 nan 0.000 0.490 54 T N -1.926 112.680 114.554 0.087 0.000 3.098 54 T HA -0.098 4.257 4.350 0.007 0.000 0.266 54 T C 1.674 176.457 174.700 0.139 0.000 1.145 54 T CA 1.353 63.520 62.100 0.112 0.000 1.092 54 T CB -0.740 68.188 68.868 0.100 0.000 0.908 54 T HN 0.771 nan 8.240 nan 0.000 0.526 55 T N -1.738 112.888 114.554 0.119 0.000 3.107 55 T HA 0.157 4.511 4.350 0.007 0.000 0.249 55 T C 0.071 174.858 174.700 0.145 0.000 1.096 55 T CA -0.536 61.636 62.100 0.120 0.000 1.012 55 T CB -0.192 68.728 68.868 0.087 0.000 0.977 55 T HN 0.182 nan 8.240 nan 0.000 0.527 56 D N 2.652 123.155 120.400 0.171 0.000 2.390 56 D HA 0.248 4.893 4.640 0.007 0.000 0.249 56 D C 0.416 176.896 176.300 0.299 0.000 1.144 56 D CA -0.024 54.098 54.000 0.203 0.000 0.880 56 D CB 0.809 41.727 40.800 0.198 0.000 1.182 56 D HN 0.343 nan 8.370 nan 0.000 0.451 57 R N 1.398 122.040 120.500 0.238 0.000 2.679 57 R HA 0.507 4.851 4.340 0.007 0.000 0.269 57 R C -0.052 176.403 176.300 0.259 0.000 1.076 57 R CA -0.215 55.980 56.100 0.158 0.000 1.160 57 R CB 0.510 30.857 30.300 0.079 0.000 1.054 57 R HN 0.471 nan 8.270 nan 0.000 0.507 58 F N -2.780 117.133 119.950 -0.062 0.000 2.741 58 F HA 0.466 4.998 4.527 0.008 0.000 0.313 58 F C -1.047 174.478 175.800 -0.459 0.000 1.153 58 F CA -1.549 56.291 58.000 -0.267 0.000 0.931 58 F CB 1.091 40.035 39.000 -0.094 0.000 1.335 58 F HN 0.135 nan 8.300 nan 0.000 0.460 59 R N 1.561 121.616 120.500 -0.742 0.000 2.248 59 R HA 0.422 4.766 4.340 0.007 0.000 0.328 59 R C 0.790 176.996 176.300 -0.157 0.000 1.067 59 R CA -0.052 55.736 56.100 -0.521 0.000 0.924 59 R CB 1.614 31.575 30.300 -0.566 0.000 1.013 59 R HN 0.783 nan 8.270 nan 0.000 0.454 60 V N 1.191 121.021 119.914 -0.140 0.000 3.573 60 V HA 0.148 4.272 4.120 0.007 0.000 0.270 60 V C 1.181 177.337 176.094 0.104 0.000 1.221 60 V CA 0.837 63.175 62.300 0.062 0.000 1.163 60 V CB -0.922 30.874 31.823 -0.045 0.000 0.847 60 V HN 1.036 nan 8.190 nan 0.000 0.468 61 G N 1.335 110.161 108.800 0.045 0.000 2.634 61 G HA2 -0.380 3.584 3.960 0.007 0.000 0.309 61 G HA3 -0.380 3.584 3.960 0.007 0.000 0.309 61 G C 0.879 175.819 174.900 0.067 0.000 1.265 61 G CA 0.699 45.848 45.100 0.082 0.000 0.998 61 G HN 0.801 nan 8.290 nan 0.000 0.551 62 S N 0.180 115.958 115.700 0.130 0.000 2.595 62 S HA 0.081 4.556 4.470 0.007 0.000 0.235 62 S C 2.346 176.869 174.600 -0.130 0.000 0.974 62 S CA 1.075 59.324 58.200 0.081 0.000 0.942 62 S CB -0.097 63.288 63.200 0.309 0.000 0.766 62 S HN 0.719 nan 8.310 nan 0.000 0.536 63 V N 1.796 121.727 119.914 0.029 0.000 2.568 63 V HA -0.204 3.920 4.120 0.007 0.000 0.253 63 V C 2.380 178.514 176.094 0.067 0.000 1.072 63 V CA 1.904 64.250 62.300 0.077 0.000 1.084 63 V CB -1.409 30.585 31.823 0.285 0.000 0.676 63 V HN 0.517 nan 8.190 nan 0.000 0.469 64 T N -0.283 114.272 114.554 0.002 0.000 2.778 64 T HA -0.272 4.082 4.350 0.007 0.000 0.269 64 T C 1.870 176.579 174.700 0.015 0.000 1.050 64 T CA 1.595 63.693 62.100 -0.004 0.000 1.137 64 T CB -0.277 68.566 68.868 -0.041 0.000 0.860 64 T HN 0.554 nan 8.240 nan 0.000 0.468 65 K N 0.954 121.232 120.400 -0.203 0.000 2.103 65 K HA -0.060 4.264 4.320 0.007 0.000 0.207 65 K C 2.699 179.215 176.600 -0.140 0.000 1.048 65 K CA 1.408 57.437 56.287 -0.430 0.000 0.930 65 K CB -0.171 31.735 32.500 -0.990 0.000 0.716 65 K HN 0.226 nan 8.250 nan 0.000 0.444 66 S N 0.684 116.359 115.700 -0.042 0.000 2.383 66 S HA -0.070 4.404 4.470 0.007 0.000 0.227 66 S C 1.686 176.369 174.600 0.140 0.000 1.026 66 S CA 1.090 59.377 58.200 0.146 0.000 0.981 66 S CB -0.262 63.137 63.200 0.332 0.000 0.818 66 S HN 0.179 nan 8.310 nan 0.000 0.472 67 F N 2.183 122.109 119.950 -0.040 0.000 2.102 67 F HA -0.097 4.434 4.527 0.007 0.000 0.298 67 F C 2.806 178.691 175.800 0.143 0.000 1.105 67 F CA 1.067 58.992 58.000 -0.125 0.000 1.239 67 F CB -0.883 37.772 39.000 -0.575 0.000 0.991 67 F HN 0.084 nan 8.300 nan 0.000 0.474 68 S N 0.028 115.974 115.700 0.409 0.000 2.370 68 S HA -0.224 4.251 4.470 0.007 0.000 0.226 68 S C 2.347 177.143 174.600 0.326 0.000 1.033 68 S CA 1.126 59.590 58.200 0.439 0.000 1.011 68 S CB -0.785 62.716 63.200 0.503 0.000 0.852 68 S HN 0.380 nan 8.310 nan 0.000 0.457 69 A N 1.041 124.084 122.820 0.373 0.000 1.902 69 A HA -0.046 4.279 4.320 0.007 0.000 0.217 69 A C 2.340 180.022 177.584 0.162 0.000 1.181 69 A CA 1.457 53.667 52.037 0.288 0.000 0.623 69 A CB -0.897 18.302 19.000 0.332 0.000 0.818 69 A HN 0.340 nan 8.150 nan 0.000 0.443 70 V N -0.343 119.666 119.914 0.158 0.000 2.287 70 V HA -0.249 3.875 4.120 0.007 0.000 0.248 70 V C 2.595 178.736 176.094 0.078 0.000 1.053 70 V CA 2.072 64.430 62.300 0.098 0.000 1.027 70 V CB -0.773 31.123 31.823 0.121 0.000 0.646 70 V HN 0.384 nan 8.190 nan 0.000 0.447 71 V N -0.288 119.691 119.914 0.109 0.000 2.287 71 V HA -0.279 3.845 4.120 0.007 0.000 0.248 71 V C 2.315 178.403 176.094 -0.009 0.000 1.053 71 V CA 2.104 64.428 62.300 0.041 0.000 1.027 71 V CB -0.566 31.268 31.823 0.017 0.000 0.646 71 V HN 0.442 nan 8.190 nan 0.000 0.447 72 L N -0.857 120.364 121.223 -0.003 0.000 2.042 72 L HA -0.205 4.139 4.340 0.007 0.000 0.210 72 L C 2.385 179.226 176.870 -0.048 0.000 1.076 72 L CA 1.557 56.365 54.840 -0.053 0.000 0.749 72 L CB -0.489 41.537 42.059 -0.056 0.000 0.893 72 L HN 0.300 nan 8.230 nan 0.000 0.432 73 L N -1.049 120.165 121.223 -0.015 0.000 2.141 73 L HA -0.191 4.153 4.340 0.007 0.000 0.209 73 L C 2.669 179.520 176.870 -0.031 0.000 1.094 73 L CA 0.993 55.819 54.840 -0.023 0.000 0.763 73 L CB -0.398 41.654 42.059 -0.011 0.000 0.908 73 L HN 0.331 nan 8.230 nan 0.000 0.437 74 Q N -0.115 119.670 119.800 -0.026 0.000 2.119 74 Q HA -0.174 4.171 4.340 0.007 0.000 0.201 74 Q C 2.355 178.329 176.000 -0.044 0.000 0.972 74 Q CA 1.215 57.000 55.803 -0.030 0.000 0.847 74 Q CB -0.119 28.607 28.738 -0.021 0.000 0.903 74 Q HN 0.534 nan 8.270 nan 0.000 0.433 75 L N -0.019 121.168 121.223 -0.061 0.000 2.083 75 L HA -0.173 4.171 4.340 0.007 0.000 0.209 75 L C 2.340 179.163 176.870 -0.078 0.000 1.083 75 L CA 0.666 55.456 54.840 -0.083 0.000 0.752 75 L CB -0.529 41.456 42.059 -0.124 0.000 0.899 75 L HN 0.096 nan 8.230 nan 0.000 0.433 76 V N -0.268 119.605 119.914 -0.070 0.000 2.295 76 V HA -0.299 3.825 4.120 0.007 0.000 0.246 76 V C 2.154 178.224 176.094 -0.040 0.000 1.049 76 V CA 1.949 64.217 62.300 -0.054 0.000 1.024 76 V CB -0.532 31.263 31.823 -0.046 0.000 0.648 76 V HN 0.417 nan 8.190 nan 0.000 0.447 77 D N 0.060 120.437 120.400 -0.037 0.000 2.158 77 D HA -0.184 4.460 4.640 0.007 0.000 0.197 77 D C 2.112 178.394 176.300 -0.029 0.000 0.995 77 D CA 1.371 55.352 54.000 -0.031 0.000 0.846 77 D CB -0.187 40.595 40.800 -0.030 0.000 0.941 77 D HN 0.581 nan 8.370 nan 0.000 0.456 78 E N -0.722 119.458 120.200 -0.034 0.000 2.502 78 E HA 0.175 4.529 4.350 0.007 0.000 0.194 78 E C 1.149 177.731 176.600 -0.030 0.000 1.062 78 E CA 0.358 56.739 56.400 -0.031 0.000 0.867 78 E CB 0.259 29.937 29.700 -0.037 0.000 0.888 78 E HN 0.287 nan 8.360 nan 0.000 0.510 79 G N 1.770 110.552 108.800 -0.030 0.000 2.136 79 G HA2 -0.343 3.622 3.960 0.007 0.000 0.242 79 G HA3 -0.343 3.622 3.960 0.007 0.000 0.242 79 G C 0.760 175.647 174.900 -0.021 0.000 0.989 79 G CA 0.621 45.709 45.100 -0.020 0.000 0.682 79 G HN 0.264 nan 8.290 nan 0.000 0.522 80 K N -1.346 119.026 120.400 -0.047 0.000 2.361 80 K HA 0.496 4.820 4.320 0.007 0.000 0.194 80 K C 0.315 176.844 176.600 -0.118 0.000 1.032 80 K CA 0.292 56.537 56.287 -0.069 0.000 1.048 80 K CB 0.661 33.102 32.500 -0.098 0.000 0.842 80 K HN 0.359 nan 8.250 nan 0.000 0.526 81 L N 0.508 121.664 121.223 -0.111 0.000 2.482 81 L HA 0.357 4.702 4.340 0.007 0.000 0.263 81 L C -2.189 174.664 176.870 -0.029 0.000 0.957 81 L CA -0.559 54.172 54.840 -0.181 0.000 0.836 81 L CB 2.201 44.101 42.059 -0.265 0.000 1.324 81 L HN -0.167 nan 8.230 nan 0.000 0.406 82 D N 4.211 124.662 120.400 0.084 0.000 2.425 82 D HA 0.293 4.937 4.640 0.007 0.000 0.240 82 D C 0.986 177.331 176.300 0.075 0.000 1.080 82 D CA -0.301 53.749 54.000 0.084 0.000 0.836 82 D CB 1.575 42.442 40.800 0.111 0.000 1.125 82 D HN 0.698 nan 8.370 nan 0.000 0.525 83 L N 2.330 123.567 121.223 0.023 0.000 2.187 83 L HA -0.125 4.219 4.340 0.007 0.000 0.213 83 L C 1.177 178.064 176.870 0.028 0.000 1.100 83 L CA 0.981 55.829 54.840 0.013 0.000 0.765 83 L CB 0.023 42.079 42.059 -0.004 0.000 0.904 83 L HN 0.375 nan 8.230 nan 0.000 0.437 84 D N 0.005 120.423 120.400 0.031 0.000 2.349 84 D HA 0.164 4.808 4.640 0.007 0.000 0.214 84 D C 0.832 177.146 176.300 0.023 0.000 1.063 84 D CA 0.179 54.192 54.000 0.022 0.000 0.847 84 D CB 0.353 41.160 40.800 0.012 0.000 0.933 84 D HN 0.184 nan 8.370 nan 0.000 0.513 85 A N 0.619 123.470 122.820 0.051 0.000 2.386 85 A HA 0.324 4.649 4.320 0.007 0.000 0.248 85 A C 0.729 178.322 177.584 0.014 0.000 1.082 85 A CA -0.215 51.830 52.037 0.014 0.000 0.789 85 A CB 0.554 19.556 19.000 0.004 0.000 1.025 85 A HN -0.003 nan 8.150 nan 0.000 0.490 86 S N 0.048 115.715 115.700 -0.054 0.000 2.562 86 S HA 0.199 4.674 4.470 0.007 0.000 0.281 86 S C 1.727 176.315 174.600 -0.021 0.000 1.333 86 S CA -0.066 58.110 58.200 -0.040 0.000 1.052 86 S CB 1.088 64.248 63.200 -0.067 0.000 0.884 86 S HN 1.110 nan 8.310 nan 0.000 0.506 87 V N 1.131 121.060 119.914 0.024 0.000 2.626 87 V HA -0.110 4.014 4.120 0.007 0.000 0.252 87 V C 1.560 177.673 176.094 0.031 0.000 1.067 87 V CA 1.363 63.712 62.300 0.081 0.000 1.081 87 V CB -0.790 31.051 31.823 0.029 0.000 0.686 87 V HN 0.636 nan 8.190 nan 0.000 0.468 88 N N 0.767 119.453 118.700 -0.024 0.000 2.520 88 N HA -0.082 4.662 4.740 0.007 0.000 0.185 88 N C 1.731 177.183 175.510 -0.096 0.000 1.068 88 N CA 1.551 54.577 53.050 -0.040 0.000 0.911 88 N CB -0.602 37.863 38.487 -0.037 0.000 0.961 88 N HN 0.560 nan 8.380 nan 0.000 0.446 89 T N -0.220 114.211 114.554 -0.204 0.000 2.788 89 T HA -0.110 4.244 4.350 0.007 0.000 0.268 89 T C 1.112 175.578 174.700 -0.391 0.000 1.044 89 T CA 1.219 63.095 62.100 -0.373 0.000 1.139 89 T CB -0.160 68.350 68.868 -0.596 0.000 0.867 89 T HN 0.322 nan 8.240 nan 0.000 0.454 90 Y N -0.109 120.163 120.300 -0.046 0.000 2.479 90 Y HA 0.428 4.983 4.550 0.008 0.000 0.283 90 Y C 0.944 176.813 175.900 -0.052 0.000 1.109 90 Y CA -0.020 58.049 58.100 -0.053 0.000 1.239 90 Y CB 0.290 38.711 38.460 -0.066 0.000 1.108 90 Y HN 0.048 nan 8.280 nan 0.000 0.548 91 L N 3.343 124.617 121.223 0.085 0.000 2.495 91 L HA 0.355 4.699 4.340 0.007 0.000 0.248 91 L C -2.639 174.236 176.870 0.008 0.000 1.229 91 L CA -1.948 52.913 54.840 0.035 0.000 0.942 91 L CB 1.091 43.163 42.059 0.022 0.000 1.242 91 L HN -0.197 nan 8.230 nan 0.000 0.484 92 P HA 0.019 nan 4.420 nan 0.000 0.265 92 P C 0.954 178.250 177.300 -0.007 0.000 1.193 92 P CA 0.853 63.944 63.100 -0.016 0.000 0.765 92 P CB 1.177 32.866 31.700 -0.019 0.000 0.823 93 G N 2.107 110.901 108.800 -0.010 0.000 2.168 93 G HA2 -0.328 3.636 3.960 0.007 0.000 0.263 93 G HA3 -0.328 3.636 3.960 0.007 0.000 0.263 93 G C 0.577 175.478 174.900 0.003 0.000 0.977 93 G CA 0.372 45.470 45.100 -0.004 0.000 0.659 93 G HN 0.543 nan 8.290 nan 0.000 0.533 94 L N -0.360 120.865 121.223 0.003 0.000 2.023 94 L HA 0.416 4.760 4.340 0.007 0.000 0.205 94 L C 1.539 178.416 176.870 0.012 0.000 1.073 94 L CA 1.605 56.450 54.840 0.008 0.000 0.745 94 L CB -0.072 41.989 42.059 0.005 0.000 0.900 94 L HN 0.366 nan 8.230 nan 0.000 0.435 95 L N 0.411 121.639 121.223 0.008 0.000 2.344 95 L HA 0.325 4.669 4.340 0.007 0.000 0.272 95 L C -1.328 175.550 176.870 0.012 0.000 1.035 95 L CA -1.646 53.202 54.840 0.014 0.000 0.807 95 L CB 0.744 42.809 42.059 0.010 0.000 1.237 95 L HN -0.050 nan 8.230 nan 0.000 0.442 96 P HA -0.064 nan 4.420 nan 0.000 0.233 96 P C -0.256 177.051 177.300 0.010 0.000 1.167 96 P CA 0.860 63.969 63.100 0.015 0.000 0.770 96 P CB 0.351 32.064 31.700 0.022 0.000 0.837 97 D N 0.887 121.293 120.400 0.010 0.000 2.549 97 D HA 0.059 4.703 4.640 0.007 0.000 0.251 97 D C 0.292 176.591 176.300 -0.001 0.000 1.153 97 D CA -0.411 53.592 54.000 0.006 0.000 0.861 97 D CB 1.054 41.861 40.800 0.012 0.000 1.207 97 D HN -0.155 nan 8.370 nan 0.000 0.543 98 D N 2.762 123.157 120.400 -0.008 0.000 2.352 98 D HA -0.074 4.571 4.640 0.007 0.000 0.232 98 D C 0.927 177.216 176.300 -0.018 0.000 1.055 98 D CA 0.174 54.163 54.000 -0.018 0.000 0.891 98 D CB 0.307 41.093 40.800 -0.025 0.000 0.897 98 D HN 0.129 nan 8.370 nan 0.000 0.529 99 R N 0.124 120.618 120.500 -0.009 0.000 2.254 99 R HA 0.281 4.625 4.340 0.007 0.000 0.195 99 R C 0.684 176.982 176.300 -0.002 0.000 0.957 99 R CA -0.236 55.860 56.100 -0.006 0.000 1.024 99 R CB -0.039 30.261 30.300 0.000 0.000 0.952 99 R HN 0.309 nan 8.270 nan 0.000 0.484 100 I N 2.744 123.313 120.570 -0.001 0.000 2.587 100 I HA -0.059 4.116 4.170 0.007 0.000 0.284 100 I C 0.984 177.099 176.117 -0.003 0.000 1.134 100 I CA 0.298 61.598 61.300 0.000 0.000 1.410 100 I CB 0.619 38.620 38.000 0.001 0.000 1.392 100 I HN 0.050 nan 8.210 nan 0.000 0.545 101 T N 2.350 116.903 114.554 -0.000 0.000 2.912 101 T HA 0.320 4.674 4.350 0.007 0.000 0.280 101 T C 1.178 175.875 174.700 -0.005 0.000 0.989 101 T CA -0.912 61.191 62.100 0.005 0.000 0.995 101 T CB 1.866 70.740 68.868 0.010 0.000 1.077 101 T HN 0.233 nan 8.240 nan 0.000 0.531 102 V N 1.134 121.054 119.914 0.010 0.000 2.332 102 V HA -0.135 3.989 4.120 0.007 0.000 0.248 102 V C 3.010 179.074 176.094 -0.050 0.000 1.055 102 V CA 2.162 64.444 62.300 -0.029 0.000 1.038 102 V CB -0.998 30.822 31.823 -0.005 0.000 0.651 102 V HN 0.934 nan 8.190 nan 0.000 0.450 103 R N -0.353 120.137 120.500 -0.016 0.000 2.096 103 R HA -0.213 4.131 4.340 0.007 0.000 0.235 103 R C 2.414 178.719 176.300 0.008 0.000 1.127 103 R CA 1.861 57.961 56.100 -0.001 0.000 0.968 103 R CB -0.166 30.142 30.300 0.013 0.000 0.861 103 R HN 0.615 nan 8.270 nan 0.000 0.440 104 Q N -0.493 119.309 119.800 0.003 0.000 2.084 104 Q HA -0.119 4.225 4.340 0.007 0.000 0.202 104 Q C 2.162 178.142 176.000 -0.034 0.000 0.978 104 Q CA 1.637 57.446 55.803 0.011 0.000 0.844 104 Q CB 0.060 28.805 28.738 0.013 0.000 0.898 104 Q HN 0.180 nan 8.270 nan 0.000 0.426 105 V N 0.838 120.698 119.914 -0.089 0.000 2.295 105 V HA -0.286 3.839 4.120 0.007 0.000 0.246 105 V C 2.113 178.029 176.094 -0.296 0.000 1.049 105 V CA 1.793 63.979 62.300 -0.189 0.000 1.024 105 V CB -0.399 31.295 31.823 -0.216 0.000 0.648 105 V HN 0.445 nan 8.190 nan 0.000 0.447 106 M N 0.415 119.883 119.600 -0.220 0.000 2.374 106 M HA -0.078 4.406 4.480 0.007 0.000 0.264 106 M C 1.802 178.222 176.300 0.199 0.000 1.067 106 M CA 1.697 56.928 55.300 -0.115 0.000 1.103 106 M CB -0.286 32.306 32.600 -0.013 0.000 1.402 106 M HN 0.541 nan 8.290 nan 0.000 0.444 107 S N -2.242 113.539 115.700 0.135 0.000 2.554 107 S HA 0.086 4.561 4.470 0.007 0.000 0.226 107 S C 0.251 175.007 174.600 0.262 0.000 0.980 107 S CA -0.482 57.928 58.200 0.349 0.000 0.939 107 S CB -0.331 63.059 63.200 0.317 0.000 0.832 107 S HN 0.508 nan 8.310 nan 0.000 0.486 108 H N 1.034 120.165 119.070 0.101 0.000 2.839 108 H HA -0.101 4.459 4.556 0.007 0.000 0.298 108 H C 0.270 175.538 175.328 -0.100 0.000 1.224 108 H CA 1.030 56.998 56.048 -0.134 0.000 1.144 108 H CB -1.658 27.810 29.762 -0.489 0.000 1.372 108 H HN 0.597 nan 8.280 nan 0.000 0.408 109 R N 0.046 120.589 120.500 0.073 0.000 2.546 109 R HA 0.108 4.452 4.340 0.007 0.000 0.320 109 R C 1.690 178.014 176.300 0.041 0.000 1.021 109 R CA 0.705 56.855 56.100 0.084 0.000 1.088 109 R CB 0.592 30.969 30.300 0.129 0.000 1.278 109 R HN 0.314 nan 8.270 nan 0.000 0.557 110 S N -0.781 114.927 115.700 0.013 0.000 2.470 110 S HA 0.058 4.532 4.470 0.007 0.000 0.225 110 S C 1.627 176.240 174.600 0.021 0.000 1.006 110 S CA 0.658 58.863 58.200 0.008 0.000 0.934 110 S CB 0.349 63.541 63.200 -0.014 0.000 0.778 110 S HN 0.430 nan 8.310 nan 0.000 0.517 111 G N 1.067 109.880 108.800 0.022 0.000 2.179 111 G HA2 -0.241 3.723 3.960 0.007 0.000 0.260 111 G HA3 -0.241 3.723 3.960 0.007 0.000 0.260 111 G C 0.010 174.944 174.900 0.057 0.000 0.977 111 G CA 0.290 45.412 45.100 0.038 0.000 0.641 111 G HN 0.559 nan 8.290 nan 0.000 0.533 112 L N 0.410 121.663 121.223 0.050 0.000 2.499 112 L HA 0.314 4.659 4.340 0.007 0.000 0.273 112 L C 1.104 178.032 176.870 0.097 0.000 1.195 112 L CA -0.903 53.988 54.840 0.086 0.000 0.882 112 L CB 0.296 42.397 42.059 0.070 0.000 1.133 112 L HN 0.256 nan 8.230 nan 0.000 0.483 113 Y N 3.100 123.413 120.300 0.021 0.000 2.511 113 Y HA -0.051 4.504 4.550 0.007 0.000 0.332 113 Y C 0.480 176.360 175.900 -0.033 0.000 1.177 113 Y CA -0.276 57.805 58.100 -0.030 0.000 1.422 113 Y CB 0.512 38.938 38.460 -0.057 0.000 1.271 113 Y HN 0.493 nan 8.280 nan 0.000 0.550 114 D N 5.617 125.524 120.400 -0.822 0.000 2.374 114 D HA -0.039 4.605 4.640 0.007 0.000 0.240 114 D C 0.507 176.334 176.300 -0.789 0.000 1.229 114 D CA -0.158 53.453 54.000 -0.648 0.000 0.895 114 D CB -0.065 40.425 40.800 -0.518 0.000 1.046 114 D HN 0.654 nan 8.370 nan 0.000 0.498 115 Y N 1.601 121.767 120.300 -0.223 0.000 2.315 115 Y HA -0.193 4.361 4.550 0.007 0.000 0.288 115 Y C 2.071 177.895 175.900 -0.127 0.000 1.154 115 Y CA 1.430 59.499 58.100 -0.052 0.000 1.229 115 Y CB -1.258 37.217 38.460 0.025 0.000 0.980 115 Y HN 0.302 nan 8.280 nan 0.000 0.540 116 T N -2.284 111.835 114.554 -0.725 0.000 2.962 116 T HA -0.155 4.200 4.350 0.007 0.000 0.270 116 T C 1.397 175.937 174.700 -0.267 0.000 1.088 116 T CA 1.321 63.154 62.100 -0.446 0.000 1.127 116 T CB -0.582 68.182 68.868 -0.174 0.000 0.883 116 T HN 0.360 nan 8.240 nan 0.000 0.493 117 N N 1.894 120.445 118.700 -0.248 0.000 2.309 117 N HA -0.037 4.707 4.740 0.007 0.000 0.182 117 N C 1.386 176.873 175.510 -0.039 0.000 1.018 117 N CA 1.232 54.208 53.050 -0.123 0.000 0.876 117 N CB -0.362 38.024 38.487 -0.169 0.000 0.972 117 N HN 0.500 nan 8.380 nan 0.000 0.434 118 D N -0.008 120.384 120.400 -0.014 0.000 2.137 118 D HA 0.016 4.661 4.640 0.007 0.000 0.202 118 D C 1.946 178.180 176.300 -0.109 0.000 0.970 118 D CA 0.666 54.688 54.000 0.036 0.000 0.837 118 D CB -0.143 40.751 40.800 0.157 0.000 0.981 118 D HN 0.238 nan 8.370 nan 0.000 0.475 119 M N -0.544 118.858 119.600 -0.330 0.000 2.117 119 M HA -0.109 4.376 4.480 0.007 0.000 0.262 119 M C 0.444 176.339 176.300 -0.677 0.000 1.065 119 M CA 1.227 56.120 55.300 -0.679 0.000 1.114 119 M CB -0.021 31.754 32.600 -1.376 0.000 1.361 119 M HN -0.072 nan 8.290 nan 0.000 0.408 120 F N -0.817 119.088 119.950 -0.075 0.000 2.855 120 F HA 0.438 4.969 4.527 0.007 0.000 0.317 120 F C 1.515 177.295 175.800 -0.034 0.000 1.169 120 F CA -0.699 57.254 58.000 -0.078 0.000 1.299 120 F CB -1.274 37.638 39.000 -0.146 0.000 0.962 120 F HN -0.039 nan 8.300 nan 0.000 0.506 121 A N -0.499 122.365 122.820 0.072 0.000 1.978 121 A HA -0.129 4.195 4.320 0.007 0.000 0.220 121 A C 1.104 178.734 177.584 0.076 0.000 1.170 121 A CA 1.244 53.321 52.037 0.067 0.000 0.636 121 A CB -0.320 18.710 19.000 0.051 0.000 0.810 121 A HN 0.450 nan 8.150 nan 0.000 0.448 122 Q N -1.073 118.781 119.800 0.089 0.000 2.333 122 Q HA 0.362 4.707 4.340 0.007 0.000 0.268 122 Q C 0.259 176.332 176.000 0.123 0.000 1.007 122 Q CA -0.246 55.609 55.803 0.087 0.000 0.810 122 Q CB 1.698 30.479 28.738 0.071 0.000 1.264 122 Q HN 0.299 nan 8.270 nan 0.000 0.452 123 T N 0.775 115.385 114.554 0.094 0.000 2.643 123 T HA -0.137 4.217 4.350 0.007 0.000 0.264 123 T C 1.722 176.488 174.700 0.111 0.000 1.045 123 T CA 1.392 63.538 62.100 0.077 0.000 1.155 123 T CB 0.086 68.957 68.868 0.005 0.000 0.863 123 T HN 0.326 nan 8.240 nan 0.000 0.420 124 V N 2.149 122.121 119.914 0.096 0.000 2.323 124 V HA -0.048 4.077 4.120 0.007 0.000 0.244 124 V C -0.631 175.572 176.094 0.181 0.000 1.041 124 V CA 1.414 63.802 62.300 0.146 0.000 1.025 124 V CB -1.411 30.472 31.823 0.099 0.000 0.656 124 V HN 0.348 nan 8.190 nan 0.000 0.451 125 P HA -0.129 nan 4.420 nan 0.000 0.216 125 P C 1.707 179.087 177.300 0.133 0.000 1.150 125 P CA 1.870 65.035 63.100 0.109 0.000 0.837 125 P CB -0.290 31.457 31.700 0.079 0.000 0.786 126 G N -1.044 107.871 108.800 0.193 0.000 2.402 126 G HA2 -0.280 3.684 3.960 0.007 0.000 0.216 126 G HA3 -0.280 3.684 3.960 0.007 0.000 0.216 126 G C 1.386 176.502 174.900 0.360 0.000 1.162 126 G CA 0.275 45.530 45.100 0.258 0.000 0.777 126 G HN 0.177 nan 8.290 nan 0.000 0.539 127 F N 1.551 121.612 119.950 0.185 0.000 2.095 127 F HA -0.070 4.461 4.527 0.007 0.000 0.298 127 F C 2.458 178.325 175.800 0.112 0.000 1.104 127 F CA 2.066 60.124 58.000 0.097 0.000 1.232 127 F CB -0.340 38.651 39.000 -0.014 0.000 0.987 127 F HN 0.302 nan 8.300 nan 0.000 0.475 128 E N -0.501 119.657 120.200 -0.070 0.000 2.160 128 E HA -0.187 4.168 4.350 0.007 0.000 0.195 128 E C 2.241 178.771 176.600 -0.116 0.000 0.991 128 E CA 1.279 57.581 56.400 -0.164 0.000 0.810 128 E CB -0.145 29.548 29.700 -0.011 0.000 0.742 128 E HN 0.441 nan 8.360 nan 0.000 0.466 129 S N -0.082 115.607 115.700 -0.018 0.000 2.356 129 S HA -0.157 4.317 4.470 0.007 0.000 0.223 129 S C 2.044 176.670 174.600 0.043 0.000 1.032 129 S CA 1.487 59.699 58.200 0.020 0.000 1.005 129 S CB -0.014 63.218 63.200 0.053 0.000 0.867 129 S HN 0.449 nan 8.310 nan 0.000 0.449 130 V N 1.461 121.427 119.914 0.086 0.000 3.471 130 V HA 0.163 4.287 4.120 0.007 0.000 0.258 130 V C 1.968 178.172 176.094 0.183 0.000 1.192 130 V CA 0.640 63.087 62.300 0.246 0.000 1.116 130 V CB -0.680 31.375 31.823 0.387 0.000 0.792 130 V HN 0.472 nan 8.190 nan 0.000 0.459 131 R N 3.235 123.682 120.500 -0.088 0.000 2.120 131 R HA -0.085 4.259 4.340 0.007 0.000 0.234 131 R C 1.421 177.714 176.300 -0.012 0.000 1.123 131 R CA 2.007 58.023 56.100 -0.139 0.000 0.975 131 R CB -0.855 28.991 30.300 -0.757 0.000 0.866 131 R HN 0.702 nan 8.270 nan 0.000 0.446 132 N N 0.650 119.322 118.700 -0.047 0.000 2.234 132 N HA 0.096 4.840 4.740 0.007 0.000 0.227 132 N C -0.756 174.719 175.510 -0.058 0.000 1.151 132 N CA -0.290 52.733 53.050 -0.045 0.000 0.865 132 N CB 0.498 38.945 38.487 -0.066 0.000 1.066 132 N HN 0.154 nan 8.380 nan 0.000 0.515 133 K N 0.188 120.558 120.400 -0.049 0.000 2.110 133 K HA 0.493 4.818 4.320 0.007 0.000 0.263 133 K C -0.810 175.683 176.600 -0.179 0.000 0.975 133 K CA -0.793 55.370 56.287 -0.205 0.000 0.895 133 K CB 2.526 34.775 32.500 -0.418 0.000 1.060 133 K HN -0.173 nan 8.250 nan 0.000 0.448 134 V N 3.987 123.736 119.914 -0.275 0.000 2.378 134 V HA 0.370 4.494 4.120 0.007 0.000 0.288 134 V C -0.883 175.064 176.094 -0.244 0.000 1.016 134 V CA -0.741 61.473 62.300 -0.144 0.000 0.840 134 V CB 0.390 32.145 31.823 -0.113 0.000 0.994 134 V HN 0.536 nan 8.190 nan 0.000 0.431 135 F N 2.288 122.287 119.950 0.081 0.000 2.458 135 F HA 0.601 5.133 4.527 0.007 0.000 0.330 135 F C 0.947 176.738 175.800 -0.016 0.000 1.082 135 F CA -0.461 57.560 58.000 0.034 0.000 0.995 135 F CB 1.993 41.017 39.000 0.040 0.000 1.170 135 F HN 0.539 nan 8.300 nan 0.000 0.478 136 S N 1.304 117.098 115.700 0.156 0.000 2.632 136 S HA 0.226 4.701 4.470 0.007 0.000 0.267 136 S C 0.756 175.378 174.600 0.036 0.000 1.276 136 S CA -0.500 57.722 58.200 0.038 0.000 0.998 136 S CB 0.416 63.651 63.200 0.058 0.000 0.953 136 S HN 0.624 nan 8.310 nan 0.000 0.547 137 Y N 0.332 120.670 120.300 0.064 0.000 2.165 137 Y HA -0.196 4.358 4.550 0.007 0.000 0.286 137 Y C 3.049 178.946 175.900 -0.005 0.000 1.155 137 Y CA 1.711 59.819 58.100 0.014 0.000 1.164 137 Y CB -0.487 37.975 38.460 0.003 0.000 0.978 137 Y HN 0.711 nan 8.280 nan 0.000 0.513 138 Q N 0.884 120.790 119.800 0.177 0.000 2.096 138 Q HA -0.210 4.134 4.340 0.007 0.000 0.204 138 Q C 1.471 177.509 176.000 0.064 0.000 0.982 138 Q CA 2.154 58.016 55.803 0.099 0.000 0.850 138 Q CB -0.366 28.422 28.738 0.084 0.000 0.901 138 Q HN 0.369 nan 8.270 nan 0.000 0.422 139 D N -0.359 120.090 120.400 0.082 0.000 2.123 139 D HA -0.164 4.480 4.640 0.007 0.000 0.196 139 D C 1.866 178.151 176.300 -0.024 0.000 0.992 139 D CA 1.319 55.372 54.000 0.089 0.000 0.833 139 D CB -0.166 40.778 40.800 0.239 0.000 0.954 139 D HN 0.341 nan 8.370 nan 0.000 0.455 140 L N 0.154 121.293 121.223 -0.139 0.000 2.056 140 L HA -0.097 4.247 4.340 0.007 0.000 0.207 140 L C 2.540 179.221 176.870 -0.315 0.000 1.078 140 L CA 0.528 55.086 54.840 -0.469 0.000 0.749 140 L CB -0.291 41.416 42.059 -0.587 0.000 0.901 140 L HN -0.020 nan 8.230 nan 0.000 0.433 141 I N -0.355 120.154 120.570 -0.103 0.000 2.226 141 I HA -0.285 3.889 4.170 0.007 0.000 0.245 141 I C 2.536 178.663 176.117 0.017 0.000 1.100 141 I CA 1.548 62.842 61.300 -0.010 0.000 1.374 141 I CB -0.420 37.594 38.000 0.023 0.000 1.057 141 I HN 0.208 nan 8.210 nan 0.000 0.413 142 T N 1.017 115.578 114.554 0.012 0.000 2.759 142 T HA -0.144 4.210 4.350 0.007 0.000 0.269 142 T C 1.923 176.654 174.700 0.052 0.000 1.042 142 T CA 1.248 63.368 62.100 0.034 0.000 1.140 142 T CB -0.304 68.584 68.868 0.035 0.000 0.864 142 T HN 0.237 nan 8.240 nan 0.000 0.455 143 L N 0.771 122.010 121.223 0.027 0.000 2.042 143 L HA -0.128 4.216 4.340 0.007 0.000 0.210 143 L C 2.865 179.868 176.870 0.221 0.000 1.076 143 L CA 1.247 56.139 54.840 0.087 0.000 0.749 143 L CB -0.623 41.434 42.059 -0.003 0.000 0.893 143 L HN 0.294 nan 8.230 nan 0.000 0.432 144 S N 0.191 116.026 115.700 0.225 0.000 2.368 144 S HA -0.127 4.347 4.470 0.007 0.000 0.225 144 S C 1.876 176.650 174.600 0.291 0.000 1.030 144 S CA 1.090 59.503 58.200 0.356 0.000 0.999 144 S CB -0.189 63.194 63.200 0.305 0.000 0.844 144 S HN 0.356 nan 8.310 nan 0.000 0.459 145 L N 0.781 122.107 121.223 0.172 0.000 2.551 145 L HA 0.085 4.429 4.340 0.007 0.000 0.228 145 L C 2.193 179.109 176.870 0.077 0.000 1.153 145 L CA 0.558 55.467 54.840 0.114 0.000 0.851 145 L CB -0.325 41.778 42.059 0.073 0.000 0.959 145 L HN 0.304 nan 8.230 nan 0.000 0.451 146 K N -0.721 119.729 120.400 0.083 0.000 2.360 146 K HA -0.122 4.202 4.320 0.007 0.000 0.201 146 K C 1.444 177.932 176.600 -0.188 0.000 1.046 146 K CA 0.845 57.108 56.287 -0.040 0.000 0.945 146 K CB -0.046 32.423 32.500 -0.050 0.000 0.750 146 K HN 0.521 nan 8.250 nan 0.000 0.464 147 H N -0.596 118.387 119.070 -0.146 0.000 2.648 147 H HA 0.125 4.685 4.556 0.007 0.000 0.265 147 H C 1.120 176.379 175.328 -0.116 0.000 0.961 147 H CA 0.349 56.244 56.048 -0.255 0.000 1.185 147 H CB 0.794 30.128 29.762 -0.715 0.000 1.449 147 H HN 0.305 nan 8.280 nan 0.000 0.523 148 G N 1.272 110.111 108.800 0.065 0.000 2.698 148 G HA2 -0.267 3.698 3.960 0.007 0.000 0.233 148 G HA3 -0.267 3.698 3.960 0.007 0.000 0.233 148 G C -0.077 174.886 174.900 0.105 0.000 1.352 148 G CA -0.063 45.073 45.100 0.060 0.000 0.879 148 G HN 0.443 nan 8.290 nan 0.000 0.567 149 V N -3.235 116.733 119.914 0.090 0.000 2.881 149 V HA 0.880 5.004 4.120 0.007 0.000 0.316 149 V C 1.285 177.439 176.094 0.099 0.000 1.070 149 V CA 0.823 63.184 62.300 0.102 0.000 0.976 149 V CB 1.565 33.431 31.823 0.071 0.000 1.038 149 V HN 2.024 nan 8.190 nan 0.000 0.446 150 T N -0.969 113.648 114.554 0.106 0.000 3.060 150 T HA 0.273 4.627 4.350 0.007 0.000 0.249 150 T C 0.476 175.216 174.700 0.067 0.000 1.079 150 T CA 0.462 62.619 62.100 0.096 0.000 1.013 150 T CB -0.791 68.141 68.868 0.105 0.000 0.975 150 T HN 1.095 nan 8.240 nan 0.000 0.518 151 N N -0.065 118.669 118.700 0.058 0.000 3.127 151 N HA 0.427 5.172 4.740 0.007 0.000 0.239 151 N C -1.222 174.315 175.510 0.045 0.000 1.407 151 N CA -0.834 52.246 53.050 0.049 0.000 0.891 151 N CB 1.308 39.825 38.487 0.050 0.000 1.447 151 N HN 0.152 nan 8.380 nan 0.000 0.507 152 A N 0.338 123.182 122.820 0.041 0.000 2.466 152 A HA 0.419 4.743 4.320 0.007 0.000 0.238 152 A C -2.246 175.360 177.584 0.037 0.000 1.074 152 A CA -0.678 51.381 52.037 0.036 0.000 0.774 152 A CB -0.817 18.203 19.000 0.034 0.000 1.015 152 A HN 0.525 nan 8.150 nan 0.000 0.498 153 P HA 0.243 nan 4.420 nan 0.000 0.264 153 P C 1.024 178.347 177.300 0.037 0.000 1.193 153 P CA 1.857 64.975 63.100 0.030 0.000 0.763 153 P CB 0.590 32.303 31.700 0.022 0.000 0.810 154 G N 2.843 111.670 108.800 0.044 0.000 2.205 154 G HA2 -0.351 3.613 3.960 0.007 0.000 0.261 154 G HA3 -0.351 3.613 3.960 0.007 0.000 0.261 154 G C 1.089 176.033 174.900 0.072 0.000 0.980 154 G CA 0.410 45.544 45.100 0.057 0.000 0.632 154 G HN 0.676 nan 8.290 nan 0.000 0.533 155 A N -0.552 122.308 122.820 0.066 0.000 2.021 155 A HA 0.774 5.098 4.320 0.007 0.000 0.216 155 A C 1.318 178.954 177.584 0.087 0.000 1.163 155 A CA 1.920 53.998 52.037 0.068 0.000 0.676 155 A CB -0.004 19.030 19.000 0.056 0.000 0.818 155 A HN 2.263 nan 8.150 nan 0.000 0.453 156 A N -1.756 121.124 122.820 0.101 0.000 2.547 156 A HA 0.520 4.844 4.320 0.007 0.000 0.297 156 A C -1.210 176.471 177.584 0.162 0.000 1.056 156 A CA -0.510 51.602 52.037 0.125 0.000 0.688 156 A CB 0.337 19.390 19.000 0.088 0.000 1.282 156 A HN 0.521 nan 8.150 nan 0.000 0.400 157 Y N 1.832 122.185 120.300 0.089 0.000 2.402 157 Y HA 0.529 5.083 4.550 0.007 0.000 0.333 157 Y C 0.467 176.416 175.900 0.082 0.000 1.076 157 Y CA 0.848 59.011 58.100 0.104 0.000 1.299 157 Y CB 0.953 39.483 38.460 0.117 0.000 1.197 157 Y HN 0.766 nan 8.280 nan 0.000 0.517 158 S N 6.844 122.193 115.700 -0.585 0.000 2.609 158 S HA 0.180 4.654 4.470 0.007 0.000 0.250 158 S C -1.596 172.681 174.600 -0.539 0.000 1.112 158 S CA -0.606 57.341 58.200 -0.423 0.000 1.102 158 S CB -0.179 62.930 63.200 -0.151 0.000 1.124 158 S HN 0.660 nan 8.310 nan 0.000 0.460 159 Y N 4.577 124.393 120.300 -0.808 0.000 2.620 159 Y HA 0.417 4.972 4.550 0.007 0.000 0.330 159 Y C 0.301 175.949 175.900 -0.421 0.000 1.186 159 Y CA 1.262 58.863 58.100 -0.830 0.000 1.467 159 Y CB 0.521 38.595 38.460 -0.644 0.000 1.262 159 Y HN 0.667 nan 8.280 nan 0.000 0.550 160 S N 5.083 120.439 115.700 -0.573 0.000 2.603 160 S HA 0.275 4.749 4.470 0.007 0.000 0.274 160 S C -0.167 174.333 174.600 -0.168 0.000 1.168 160 S CA -1.041 57.005 58.200 -0.256 0.000 0.963 160 S CB 1.011 64.142 63.200 -0.116 0.000 1.078 160 S HN 0.847 nan 8.310 nan 0.000 0.477 161 N N 2.685 121.302 118.700 -0.139 0.000 2.272 161 N HA -0.098 4.646 4.740 0.007 0.000 0.185 161 N C 1.355 177.008 175.510 0.238 0.000 1.014 161 N CA 1.822 54.903 53.050 0.052 0.000 0.870 161 N CB -0.467 38.043 38.487 0.038 0.000 0.975 161 N HN 0.801 nan 8.380 nan 0.000 0.433 162 T N 1.138 115.832 114.554 0.234 0.000 2.737 162 T HA -0.136 4.218 4.350 0.007 0.000 0.269 162 T C 1.597 176.387 174.700 0.151 0.000 1.040 162 T CA 1.292 63.583 62.100 0.319 0.000 1.142 162 T CB -0.385 68.631 68.868 0.247 0.000 0.861 162 T HN 0.442 nan 8.240 nan 0.000 0.456 163 N N 0.165 118.919 118.700 0.089 0.000 2.149 163 N HA -0.048 4.696 4.740 0.007 0.000 0.188 163 N C 1.233 176.607 175.510 -0.227 0.000 1.019 163 N CA 1.094 54.097 53.050 -0.078 0.000 0.857 163 N CB -0.222 38.186 38.487 -0.132 0.000 0.997 163 N HN 0.310 nan 8.380 nan 0.000 0.426 164 F N -0.191 119.767 119.950 0.014 0.000 2.789 164 F HA 0.124 4.655 4.527 0.007 0.000 0.300 164 F C 1.790 177.620 175.800 0.049 0.000 1.132 164 F CA -0.015 58.004 58.000 0.032 0.000 1.404 164 F CB 0.067 39.112 39.000 0.075 0.000 1.114 164 F HN -0.148 nan 8.300 nan 0.000 0.584 165 V N -0.825 119.197 119.914 0.179 0.000 2.307 165 V HA -0.248 3.876 4.120 0.007 0.000 0.245 165 V C 2.299 178.340 176.094 -0.088 0.000 1.045 165 V CA 1.574 63.947 62.300 0.122 0.000 1.024 165 V CB -0.719 31.214 31.823 0.183 0.000 0.651 165 V HN 0.127 nan 8.190 nan 0.000 0.449 166 V N 0.564 120.419 119.914 -0.099 0.000 2.324 166 V HA -0.328 3.796 4.120 0.007 0.000 0.250 166 V C 2.753 178.686 176.094 -0.268 0.000 1.060 166 V CA 2.179 64.373 62.300 -0.176 0.000 1.042 166 V CB -1.319 30.414 31.823 -0.149 0.000 0.650 166 V HN 0.570 nan 8.190 nan 0.000 0.450 167 A N 0.563 123.193 122.820 -0.318 0.000 1.892 167 A HA -0.169 4.155 4.320 0.007 0.000 0.218 167 A C 2.449 179.867 177.584 -0.276 0.000 1.188 167 A CA 2.236 54.079 52.037 -0.323 0.000 0.631 167 A CB -1.343 17.418 19.000 -0.398 0.000 0.822 167 A HN 0.553 nan 8.150 nan 0.000 0.447 168 G N -1.230 107.388 108.800 -0.304 0.000 2.422 168 G HA2 -0.223 3.741 3.960 0.007 0.000 0.218 168 G HA3 -0.223 3.741 3.960 0.007 0.000 0.218 168 G C 1.650 176.088 174.900 -0.770 0.000 1.146 168 G CA 1.131 45.947 45.100 -0.473 0.000 0.769 168 G HN 0.465 nan 8.290 nan 0.000 0.547 169 M N -0.188 118.882 119.600 -0.883 0.000 2.229 169 M HA 0.112 4.596 4.480 0.007 0.000 0.264 169 M C 2.418 178.523 176.300 -0.326 0.000 1.063 169 M CA 1.004 55.932 55.300 -0.619 0.000 1.114 169 M CB -0.106 32.244 32.600 -0.416 0.000 1.387 169 M HN 0.205 nan 8.290 nan 0.000 0.420 170 L N -0.256 120.791 121.223 -0.292 0.000 2.027 170 L HA -0.221 4.123 4.340 0.007 0.000 0.206 170 L C 2.260 178.982 176.870 -0.247 0.000 1.074 170 L CA 1.173 55.868 54.840 -0.242 0.000 0.745 170 L CB -0.565 41.342 42.059 -0.253 0.000 0.898 170 L HN 0.318 nan 8.230 nan 0.000 0.433 171 I N -0.194 120.222 120.570 -0.255 0.000 2.127 171 I HA -0.324 3.851 4.170 0.007 0.000 0.241 171 I C 2.508 178.502 176.117 -0.205 0.000 1.075 171 I CA 1.566 62.728 61.300 -0.229 0.000 1.334 171 I CB -0.336 37.518 38.000 -0.244 0.000 1.040 171 I HN 0.306 nan 8.210 nan 0.000 0.405 172 E N 0.500 120.586 120.200 -0.191 0.000 2.072 172 E HA -0.262 4.092 4.350 0.007 0.000 0.191 172 E C 2.078 178.610 176.600 -0.113 0.000 0.985 172 E CA 1.014 57.345 56.400 -0.115 0.000 0.801 172 E CB -0.066 29.622 29.700 -0.021 0.000 0.750 172 E HN 0.231 nan 8.360 nan 0.000 0.452 173 K N 1.489 121.818 120.400 -0.119 0.000 2.026 173 K HA -0.105 4.220 4.320 0.007 0.000 0.208 173 K C 1.912 178.443 176.600 -0.115 0.000 1.048 173 K CA 1.157 57.389 56.287 -0.091 0.000 0.929 173 K CB -0.252 32.205 32.500 -0.071 0.000 0.713 173 K HN 0.065 nan 8.250 nan 0.000 0.439 174 L N 0.179 121.308 121.223 -0.156 0.000 2.240 174 L HA -0.028 4.317 4.340 0.007 0.000 0.211 174 L C 2.151 178.908 176.870 -0.189 0.000 1.106 174 L CA 1.472 56.213 54.840 -0.166 0.000 0.793 174 L CB -0.553 41.371 42.059 -0.224 0.000 0.927 174 L HN 0.424 nan 8.230 nan 0.000 0.446 175 T N -4.498 109.916 114.554 -0.233 0.000 3.037 175 T HA 0.170 4.524 4.350 0.007 0.000 0.252 175 T C 1.560 175.918 174.700 -0.569 0.000 1.073 175 T CA 0.564 62.445 62.100 -0.365 0.000 1.091 175 T CB 0.504 69.180 68.868 -0.321 0.000 0.935 175 T HN 0.377 nan 8.240 nan 0.000 0.488 176 G N 1.213 109.805 108.800 -0.347 0.000 2.155 176 G HA2 -0.229 3.736 3.960 0.007 0.000 0.257 176 G HA3 -0.229 3.736 3.960 0.007 0.000 0.257 176 G C -0.088 174.706 174.900 -0.176 0.000 0.983 176 G CA 0.572 45.516 45.100 -0.260 0.000 0.676 176 G HN 0.850 nan 8.290 nan 0.000 0.528 177 H N -0.370 118.666 119.070 -0.057 0.000 2.771 177 H HA 0.661 5.222 4.556 0.009 0.000 0.367 177 H C 0.620 175.905 175.328 -0.071 0.000 1.172 177 H CA -0.516 55.495 56.048 -0.062 0.000 1.186 177 H CB 1.577 31.288 29.762 -0.084 0.000 1.790 177 H HN 0.358 nan 8.280 nan 0.000 0.556 178 S N 0.171 115.923 115.700 0.086 0.000 2.593 178 S HA 0.016 4.491 4.470 0.007 0.000 0.269 178 S C 1.612 176.139 174.600 -0.122 0.000 1.334 178 S CA -0.224 57.985 58.200 0.015 0.000 1.015 178 S CB 1.026 64.250 63.200 0.040 0.000 0.912 178 S HN 0.608 nan 8.310 nan 0.000 0.541 179 V N -0.360 119.425 119.914 -0.215 0.000 2.407 179 V HA -0.057 4.068 4.120 0.007 0.000 0.248 179 V C 2.610 178.233 176.094 -0.785 0.000 1.055 179 V CA 1.788 63.707 62.300 -0.634 0.000 1.049 179 V CB -2.074 29.276 31.823 -0.788 0.000 0.662 179 V HN 1.032 nan 8.190 nan 0.000 0.455 180 A N 0.826 123.419 122.820 -0.377 0.000 1.883 180 A HA -0.207 4.117 4.320 0.007 0.000 0.217 180 A C 2.386 179.882 177.584 -0.146 0.000 1.186 180 A CA 2.913 54.886 52.037 -0.107 0.000 0.624 180 A CB -1.486 17.648 19.000 0.222 0.000 0.822 180 A HN 0.571 nan 8.150 nan 0.000 0.444 181 T N -0.104 114.370 114.554 -0.133 0.000 2.720 181 T HA -0.124 4.230 4.350 0.007 0.000 0.268 181 T C 1.861 176.445 174.700 -0.192 0.000 1.037 181 T CA 1.544 63.561 62.100 -0.138 0.000 1.144 181 T CB -0.243 68.542 68.868 -0.138 0.000 0.864 181 T HN 0.492 nan 8.240 nan 0.000 0.444 182 E N 0.450 120.503 120.200 -0.246 0.000 2.047 182 E HA -0.082 4.272 4.350 0.007 0.000 0.191 182 E C 2.122 178.556 176.600 -0.276 0.000 0.987 182 E CA 1.115 57.372 56.400 -0.239 0.000 0.799 182 E CB -0.457 29.083 29.700 -0.268 0.000 0.752 182 E HN 0.566 nan 8.360 nan 0.000 0.449 183 Y N 1.336 121.387 120.300 -0.415 0.000 2.165 183 Y HA -0.213 4.341 4.550 0.006 0.000 0.286 183 Y C 2.671 177.977 175.900 -0.990 0.000 1.155 183 Y CA 1.322 58.967 58.100 -0.757 0.000 1.164 183 Y CB -0.983 36.824 38.460 -1.088 0.000 0.978 183 Y HN 0.102 nan 8.280 nan 0.000 0.513 184 Q N 0.605 120.068 119.800 -0.561 0.000 2.050 184 Q HA -0.165 4.179 4.340 0.007 0.000 0.202 184 Q C 1.640 177.555 176.000 -0.142 0.000 0.980 184 Q CA 2.254 57.877 55.803 -0.300 0.000 0.840 184 Q CB -0.472 28.224 28.738 -0.069 0.000 0.898 184 Q HN 0.611 nan 8.270 nan 0.000 0.424 185 N N -1.153 117.470 118.700 -0.129 0.000 2.300 185 N HA -0.028 4.717 4.740 0.007 0.000 0.179 185 N C 1.557 177.040 175.510 -0.045 0.000 1.016 185 N CA 0.728 53.736 53.050 -0.069 0.000 0.876 185 N CB 0.058 38.499 38.487 -0.076 0.000 0.979 185 N HN 0.122 nan 8.380 nan 0.000 0.432 186 R N -0.270 120.195 120.500 -0.059 0.000 2.223 186 R HA 0.248 4.592 4.340 0.007 0.000 0.198 186 R C 1.147 177.464 176.300 0.029 0.000 0.984 186 R CA 0.595 56.687 56.100 -0.015 0.000 1.018 186 R CB 0.451 30.743 30.300 -0.014 0.000 0.945 186 R HN 0.258 nan 8.270 nan 0.000 0.479 187 I N -2.170 118.417 120.570 0.029 0.000 3.685 187 I HA 0.038 4.213 4.170 0.007 0.000 0.258 187 I C 0.962 177.237 176.117 0.263 0.000 1.135 187 I CA -0.023 61.375 61.300 0.162 0.000 1.436 187 I CB -0.113 38.041 38.000 0.258 0.000 1.670 187 I HN -0.150 nan 8.210 nan 0.000 0.424 188 F N 1.909 121.895 119.950 0.061 0.000 2.102 188 F HA -0.124 4.406 4.527 0.006 0.000 0.298 188 F C 2.728 178.518 175.800 -0.017 0.000 1.105 188 F CA 1.488 59.483 58.000 -0.008 0.000 1.239 188 F CB -1.850 37.102 39.000 -0.081 0.000 0.991 188 F HN 0.008 nan 8.300 nan 0.000 0.474 189 T N 1.272 115.931 114.554 0.176 0.000 2.701 189 T HA -0.075 4.279 4.350 0.007 0.000 0.263 189 T C -0.325 174.418 174.700 0.072 0.000 1.040 189 T CA 1.572 63.726 62.100 0.090 0.000 1.147 189 T CB -1.290 67.609 68.868 0.052 0.000 0.865 189 T HN 0.085 nan 8.240 nan 0.000 0.426 190 P HA 0.032 nan 4.420 nan 0.000 0.218 190 P C 1.145 178.481 177.300 0.059 0.000 1.148 190 P CA 0.966 64.098 63.100 0.052 0.000 0.822 190 P CB -0.187 31.540 31.700 0.045 0.000 0.784 191 L N -1.867 119.409 121.223 0.089 0.000 2.592 191 L HA 0.161 4.505 4.340 0.007 0.000 0.227 191 L C 0.616 177.524 176.870 0.063 0.000 1.127 191 L CA 0.073 54.963 54.840 0.083 0.000 0.884 191 L CB -0.945 41.190 42.059 0.126 0.000 1.065 191 L HN 0.114 nan 8.230 nan 0.000 0.457 192 N N 1.445 120.178 118.700 0.054 0.000 2.738 192 N HA -0.188 4.556 4.740 0.007 0.000 0.249 192 N C -0.216 175.290 175.510 -0.006 0.000 1.047 192 N CA -0.161 52.903 53.050 0.024 0.000 0.707 192 N CB -0.620 37.880 38.487 0.020 0.000 0.937 192 N HN 0.327 nan 8.380 nan 0.000 0.545 193 L N 2.140 123.349 121.223 -0.023 0.000 2.384 193 L HA 0.093 4.437 4.340 0.007 0.000 0.258 193 L C 2.019 178.735 176.870 -0.257 0.000 1.266 193 L CA 0.070 54.837 54.840 -0.122 0.000 1.162 193 L CB -0.072 41.898 42.059 -0.149 0.000 1.375 193 L HN 0.300 nan 8.230 nan 0.000 0.420 194 T N -4.155 110.294 114.554 -0.175 0.000 3.072 194 T HA -0.083 4.271 4.350 0.007 0.000 0.266 194 T C 0.885 175.433 174.700 -0.254 0.000 1.127 194 T CA 0.585 62.574 62.100 -0.186 0.000 1.107 194 T CB -0.033 68.799 68.868 -0.060 0.000 0.910 194 T HN 0.367 nan 8.240 nan 0.000 0.513 195 D N 1.049 121.285 120.400 -0.274 0.000 2.395 195 D HA 0.156 4.800 4.640 0.007 0.000 0.213 195 D C -0.148 175.893 176.300 -0.431 0.000 1.110 195 D CA 0.148 54.041 54.000 -0.178 0.000 0.835 195 D CB 0.678 41.439 40.800 -0.065 0.000 0.965 195 D HN 0.369 nan 8.370 nan 0.000 0.505 196 T N 0.676 114.669 114.554 -0.936 0.000 2.797 196 T HA 0.545 4.900 4.350 0.007 0.000 0.279 196 T C -0.424 173.356 174.700 -1.533 0.000 0.991 196 T CA -0.355 61.082 62.100 -1.105 0.000 0.979 196 T CB 1.010 69.174 68.868 -1.173 0.000 0.943 196 T HN -0.197 nan 8.240 nan 0.000 0.444 197 F N 1.273 120.839 119.950 -0.639 0.000 2.626 197 F HA 0.539 5.069 4.527 0.004 0.000 0.311 197 F C -0.954 174.826 175.800 -0.033 0.000 1.088 197 F CA -1.300 56.550 58.000 -0.250 0.000 0.949 197 F CB 1.788 40.692 39.000 -0.160 0.000 1.322 197 F HN 0.509 nan 8.300 nan 0.000 0.461 198 Y N 1.837 122.310 120.300 0.289 0.000 2.373 198 Y HA 0.495 5.049 4.550 0.006 0.000 0.327 198 Y C -0.207 175.814 175.900 0.201 0.000 1.036 198 Y CA -0.873 57.362 58.100 0.226 0.000 1.265 198 Y CB 1.525 40.197 38.460 0.352 0.000 1.108 198 Y HN 0.430 nan 8.280 nan 0.000 0.471 199 V N 1.517 121.390 119.914 -0.068 0.000 3.528 199 V HA 0.241 4.365 4.120 0.007 0.000 0.294 199 V C 0.397 176.423 176.094 -0.113 0.000 1.404 199 V CA 0.038 62.316 62.300 -0.037 0.000 1.065 199 V CB -1.094 30.682 31.823 -0.078 0.000 0.904 199 V HN 0.850 nan 8.190 nan 0.000 0.435 200 H N 4.065 122.914 119.070 -0.368 0.000 3.173 200 H HA 0.157 4.717 4.556 0.007 0.000 0.311 200 H C -1.324 173.945 175.328 -0.098 0.000 0.972 200 H CA 0.198 56.079 56.048 -0.280 0.000 1.384 200 H CB 1.162 30.672 29.762 -0.419 0.000 1.349 200 H HN 0.312 nan 8.280 nan 0.000 0.582 201 P HA 0.074 nan 4.420 nan 0.000 0.258 201 P C -0.465 176.670 177.300 -0.275 0.000 1.416 201 P CA -0.229 62.459 63.100 -0.687 0.000 0.927 201 P CB 0.176 31.453 31.700 -0.706 0.000 1.444 202 D N 1.321 121.602 120.400 -0.198 0.000 2.443 202 D HA -0.013 4.631 4.640 0.007 0.000 0.239 202 D C 1.343 177.574 176.300 -0.115 0.000 1.136 202 D CA 0.652 54.571 54.000 -0.134 0.000 0.879 202 D CB 1.159 41.888 40.800 -0.118 0.000 1.195 202 D HN 0.050 nan 8.370 nan 0.000 0.443 203 T N -0.464 114.037 114.554 -0.088 0.000 3.044 203 T HA 0.126 4.480 4.350 0.007 0.000 0.250 203 T C 0.935 175.584 174.700 -0.085 0.000 1.081 203 T CA -0.320 61.744 62.100 -0.060 0.000 1.040 203 T CB 0.013 68.864 68.868 -0.028 0.000 0.962 203 T HN 0.101 nan 8.240 nan 0.000 0.506 204 V N 2.553 122.399 119.914 -0.113 0.000 2.583 204 V HA 0.342 4.466 4.120 0.007 0.000 0.287 204 V C 0.316 176.266 176.094 -0.239 0.000 1.051 204 V CA -0.811 61.400 62.300 -0.148 0.000 1.010 204 V CB 0.976 32.729 31.823 -0.118 0.000 0.988 204 V HN 0.448 nan 8.190 nan 0.000 0.478 205 I N 7.096 127.444 120.570 -0.371 0.000 2.312 205 I HA 0.291 4.465 4.170 0.007 0.000 0.291 205 I C -2.165 173.723 176.117 -0.382 0.000 1.031 205 I CA -1.837 59.176 61.300 -0.478 0.000 1.293 205 I CB 1.342 38.899 38.000 -0.739 0.000 1.403 205 I HN 0.440 nan 8.210 nan 0.000 0.484 206 P HA 0.194 nan 4.420 nan 0.000 0.268 206 P C 0.408 177.588 177.300 -0.201 0.000 1.204 206 P CA 0.536 63.392 63.100 -0.408 0.000 0.768 206 P CB 0.673 31.842 31.700 -0.885 0.000 0.842 207 G N 2.444 111.215 108.800 -0.048 0.000 2.741 207 G HA2 -0.169 3.795 3.960 0.007 0.000 0.222 207 G HA3 -0.169 3.795 3.960 0.007 0.000 0.222 207 G C -0.565 174.428 174.900 0.154 0.000 1.364 207 G CA -0.676 44.450 45.100 0.043 0.000 0.866 207 G HN 0.579 nan 8.290 nan 0.000 0.555 208 T N 2.556 117.165 114.554 0.091 0.000 2.853 208 T HA 0.516 4.870 4.350 0.007 0.000 0.298 208 T C 0.401 175.169 174.700 0.113 0.000 0.978 208 T CA 1.082 63.205 62.100 0.038 0.000 1.152 208 T CB 0.097 68.979 68.868 0.024 0.000 0.914 208 T HN 0.994 nan 8.240 nan 0.000 0.539 209 H N -0.290 118.819 119.070 0.065 0.000 2.980 209 H HA 0.694 5.254 4.556 0.006 0.000 0.367 209 H C -0.896 174.516 175.328 0.140 0.000 1.206 209 H CA -1.360 54.750 56.048 0.103 0.000 1.126 209 H CB 1.198 31.005 29.762 0.074 0.000 1.838 209 H HN 0.625 nan 8.280 nan 0.000 0.552 210 A N 2.289 125.312 122.820 0.339 0.000 2.409 210 A HA 0.194 4.518 4.320 0.007 0.000 0.262 210 A C -0.021 177.799 177.584 0.393 0.000 1.113 210 A CA -0.571 51.646 52.037 0.300 0.000 0.790 210 A CB -0.307 18.889 19.000 0.327 0.000 1.046 210 A HN 0.674 nan 8.150 nan 0.000 0.496 211 N N 0.694 119.506 118.700 0.187 0.000 2.503 211 N HA 0.455 5.199 4.740 0.007 0.000 0.267 211 N C 0.339 175.598 175.510 -0.418 0.000 1.214 211 N CA 0.691 53.729 53.050 -0.021 0.000 0.959 211 N CB 1.009 39.396 38.487 -0.166 0.000 1.142 211 N HN 0.786 nan 8.380 nan 0.000 0.455 212 G N 0.256 108.596 108.800 -0.766 0.000 2.371 212 G HA2 0.506 4.471 3.960 0.007 0.000 0.326 212 G HA3 0.506 4.471 3.960 0.007 0.000 0.326 212 G C -1.421 172.818 174.900 -1.102 0.000 1.127 212 G CA -0.238 44.139 45.100 -1.205 0.000 0.885 212 G HN 0.414 nan 8.290 nan 0.000 0.477 213 Y N 1.275 121.325 120.300 -0.416 0.000 2.332 213 Y HA 0.327 4.881 4.550 0.007 0.000 0.326 213 Y C -0.075 175.638 175.900 -0.311 0.000 0.978 213 Y CA -0.929 57.002 58.100 -0.282 0.000 1.205 213 Y CB 2.069 40.412 38.460 -0.195 0.000 1.131 213 Y HN 0.451 nan 8.280 nan 0.000 0.462 214 L N 3.877 124.969 121.223 -0.219 0.000 2.319 214 L HA 0.398 4.742 4.340 0.007 0.000 0.280 214 L C 0.180 176.970 176.870 -0.135 0.000 1.099 214 L CA 0.337 55.020 54.840 -0.262 0.000 0.828 214 L CB 0.554 42.372 42.059 -0.402 0.000 1.150 214 L HN 0.583 nan 8.230 nan 0.000 0.442 215 T N 7.944 122.421 114.554 -0.130 0.000 2.851 215 T HA 0.314 4.668 4.350 0.007 0.000 0.298 215 T C -2.362 172.305 174.700 -0.056 0.000 0.977 215 T CA -0.751 61.306 62.100 -0.072 0.000 1.126 215 T CB 0.611 69.443 68.868 -0.059 0.000 0.916 215 T HN 0.520 nan 8.240 nan 0.000 0.529 216 P HA 0.225 nan 4.420 nan 0.000 0.274 216 P C 0.226 177.523 177.300 -0.004 0.000 1.246 216 P CA -0.414 62.680 63.100 -0.010 0.000 0.795 216 P CB 0.900 32.602 31.700 0.003 0.000 1.006 217 D N -0.245 120.159 120.400 0.007 0.000 2.218 217 D HA -0.092 4.552 4.640 0.007 0.000 0.204 217 D C 0.036 176.343 176.300 0.011 0.000 0.976 217 D CA 1.427 55.435 54.000 0.012 0.000 0.853 217 D CB -0.063 40.750 40.800 0.022 0.000 0.939 217 D HN 0.467 nan 8.370 nan 0.000 0.481 218 E N 0.470 120.676 120.200 0.011 0.000 2.223 218 E HA 0.409 4.764 4.350 0.007 0.000 0.282 218 E C -0.226 176.376 176.600 0.004 0.000 1.046 218 E CA -0.257 56.148 56.400 0.009 0.000 0.857 218 E CB 0.985 30.691 29.700 0.010 0.000 1.055 218 E HN 0.055 nan 8.360 nan 0.000 0.409 219 A N 2.953 125.775 122.820 0.003 0.000 2.567 219 A HA 0.389 4.713 4.320 0.007 0.000 0.240 219 A C 1.503 179.085 177.584 -0.003 0.000 1.053 219 A CA 0.649 52.686 52.037 -0.000 0.000 0.755 219 A CB -0.514 18.486 19.000 0.000 0.000 0.978 219 A HN 0.959 nan 8.150 nan 0.000 0.507 220 G N 1.651 110.446 108.800 -0.008 0.000 2.184 220 G HA2 -0.029 3.935 3.960 0.007 0.000 0.264 220 G HA3 -0.029 3.935 3.960 0.007 0.000 0.264 220 G C 0.948 175.842 174.900 -0.011 0.000 0.975 220 G CA 0.668 45.762 45.100 -0.011 0.000 0.642 220 G HN 2.002 nan 8.290 nan 0.000 0.536 221 G N 0.106 108.902 108.800 -0.007 0.000 2.569 221 G HA2 0.661 4.626 3.960 0.007 0.000 0.249 221 G HA3 0.661 4.626 3.960 0.007 0.000 0.249 221 G C 0.636 175.531 174.900 -0.009 0.000 1.216 221 G CA 0.572 45.669 45.100 -0.004 0.000 0.845 221 G HN 1.572 nan 8.290 nan 0.000 0.568 222 A N 0.660 123.477 122.820 -0.005 0.000 2.462 222 A HA 0.447 4.771 4.320 0.007 0.000 0.243 222 A C 0.691 178.274 177.584 -0.002 0.000 1.076 222 A CA -0.286 51.746 52.037 -0.008 0.000 0.773 222 A CB 0.067 19.067 19.000 0.000 0.000 1.010 222 A HN 0.647 nan 8.150 nan 0.000 0.493 223 L N 1.985 123.201 121.223 -0.011 0.000 2.439 223 L HA 0.269 4.613 4.340 0.007 0.000 0.269 223 L C -0.230 176.680 176.870 0.067 0.000 1.179 223 L CA -0.410 54.439 54.840 0.015 0.000 0.828 223 L CB 0.648 42.702 42.059 -0.009 0.000 1.106 223 L HN 0.405 nan 8.230 nan 0.000 0.467 224 V N 1.365 121.320 119.914 0.069 0.000 2.417 224 V HA 0.128 4.252 4.120 0.007 0.000 0.291 224 V C -0.001 176.126 176.094 0.055 0.000 1.024 224 V CA -0.698 61.646 62.300 0.073 0.000 0.861 224 V CB 1.634 33.484 31.823 0.045 0.000 0.985 224 V HN 0.648 nan 8.190 nan 0.000 0.436 225 D N 3.527 123.977 120.400 0.084 0.000 2.363 225 D HA 0.041 4.686 4.640 0.007 0.000 0.263 225 D C 0.918 177.164 176.300 -0.090 0.000 1.258 225 D CA 0.296 54.242 54.000 -0.089 0.000 0.907 225 D CB 1.340 42.145 40.800 0.009 0.000 1.107 225 D HN 0.682 nan 8.370 nan 0.000 0.495 226 S N 1.269 116.798 115.700 -0.284 0.000 2.602 226 S HA 0.033 4.508 4.470 0.007 0.000 0.240 226 S C 1.458 176.041 174.600 -0.029 0.000 0.992 226 S CA -0.427 57.613 58.200 -0.267 0.000 0.971 226 S CB 0.387 63.042 63.200 -0.908 0.000 0.855 226 S HN 0.363 nan 8.310 nan 0.000 0.481 227 T N 2.774 117.299 114.554 -0.047 0.000 2.635 227 T HA -0.103 4.251 4.350 0.007 0.000 0.267 227 T C 0.457 175.240 174.700 0.139 0.000 1.040 227 T CA 1.415 63.563 62.100 0.080 0.000 1.156 227 T CB -0.293 68.607 68.868 0.053 0.000 0.863 227 T HN 0.592 nan 8.240 nan 0.000 0.430 228 E N 2.206 122.485 120.200 0.132 0.000 2.055 228 E HA 0.389 4.744 4.350 0.007 0.000 0.274 228 E C -0.272 176.419 176.600 0.152 0.000 0.949 228 E CA -0.429 56.028 56.400 0.095 0.000 0.775 228 E CB 0.820 30.552 29.700 0.053 0.000 1.097 228 E HN 0.559 nan 8.360 nan 0.000 0.404 229 Q N 0.034 119.922 119.800 0.147 0.000 2.534 229 Q HA 0.298 4.643 4.340 0.007 0.000 0.290 229 Q C 0.363 176.434 176.000 0.118 0.000 0.991 229 Q CA -0.824 55.086 55.803 0.178 0.000 0.783 229 Q CB 0.886 29.848 28.738 0.374 0.000 1.470 229 Q HN 0.313 nan 8.270 nan 0.000 0.406 230 T N -2.631 111.998 114.554 0.124 0.000 2.951 230 T HA -0.021 4.333 4.350 0.007 0.000 0.268 230 T C 1.136 175.914 174.700 0.130 0.000 1.073 230 T CA 0.914 63.066 62.100 0.086 0.000 1.134 230 T CB -0.505 68.412 68.868 0.083 0.000 0.884 230 T HN 1.028 nan 8.240 nan 0.000 0.479 231 V N 0.993 121.007 119.914 0.167 0.000 4.112 231 V HA -0.267 3.857 4.120 0.007 0.000 0.233 231 V C 1.809 177.820 176.094 -0.138 0.000 0.458 231 V CA 0.823 63.077 62.300 -0.077 0.000 0.909 231 V CB -3.320 28.401 31.823 -0.170 0.000 0.963 231 V HN 0.651 nan 8.190 nan 0.000 1.260 232 S N 0.552 116.382 115.700 0.217 0.000 2.453 232 S HA -0.094 4.380 4.470 0.007 0.000 0.231 232 S C 1.518 176.300 174.600 0.302 0.000 1.005 232 S CA 1.215 59.619 58.200 0.339 0.000 0.949 232 S CB -0.173 63.363 63.200 0.560 0.000 0.774 232 S HN 1.003 nan 8.310 nan 0.000 0.510 233 W N 0.776 122.298 121.300 0.371 0.000 2.525 233 W HA 0.203 4.868 4.660 0.008 0.000 0.259 233 W C 1.337 177.998 176.519 0.236 0.000 1.253 233 W CA 0.781 58.224 57.345 0.162 0.000 1.262 233 W CB -0.783 28.845 29.460 0.280 0.000 1.122 233 W HN 0.394 nan 8.180 nan 0.000 0.607 234 A N -0.020 122.508 122.820 -0.488 0.000 1.988 234 A HA 0.092 4.416 4.320 0.007 0.000 0.198 234 A C 1.449 178.964 177.584 -0.115 0.000 1.507 234 A CA 0.928 52.731 52.037 -0.389 0.000 0.901 234 A CB -0.167 18.245 19.000 -0.980 0.000 1.007 234 A HN 0.207 nan 8.150 nan 0.000 0.502 235 Q N -0.768 118.922 119.800 -0.185 0.000 2.015 235 Q HA -0.320 4.024 4.340 0.007 0.000 0.393 235 Q C 1.449 177.616 176.000 0.278 0.000 0.701 235 Q CA 2.051 57.850 55.803 -0.006 0.000 0.921 235 Q CB -1.531 27.147 28.738 -0.101 0.000 2.909 235 Q HN 0.896 nan 8.270 nan 0.000 0.814 236 S N 0.075 115.987 115.700 0.353 0.000 2.595 236 S HA 0.185 4.660 4.470 0.007 0.000 0.235 236 S C 1.387 176.173 174.600 0.309 0.000 0.974 236 S CA 0.856 59.262 58.200 0.342 0.000 0.942 236 S CB 0.166 63.517 63.200 0.251 0.000 0.766 236 S HN 0.625 nan 8.310 nan 0.000 0.536 237 A N 0.592 123.559 122.820 0.245 0.000 2.220 237 A HA 0.660 4.985 4.320 0.007 0.000 0.211 237 A C 1.669 179.293 177.584 0.067 0.000 1.176 237 A CA 0.430 52.589 52.037 0.203 0.000 0.834 237 A CB -0.129 19.019 19.000 0.248 0.000 0.868 237 A HN 0.772 nan 8.150 nan 0.000 0.488 238 G N -2.524 106.281 108.800 0.007 0.000 3.988 238 G HA2 0.353 4.317 3.960 0.007 0.000 0.195 238 G HA3 0.353 4.317 3.960 0.007 0.000 0.195 238 G C 0.658 175.487 174.900 -0.118 0.000 1.060 238 G CA 0.740 45.790 45.100 -0.083 0.000 0.847 238 G HN 0.731 nan 8.290 nan 0.000 0.515 239 A N 0.447 123.232 122.820 -0.058 0.000 2.387 239 A HA 0.659 4.983 4.320 0.007 0.000 0.234 239 A C 0.739 178.224 177.584 -0.166 0.000 1.253 239 A CA -0.021 51.916 52.037 -0.166 0.000 0.894 239 A CB 0.224 19.036 19.000 -0.313 0.000 0.963 239 A HN 0.280 nan 8.150 nan 0.000 0.508 240 V N 1.151 121.001 119.914 -0.107 0.000 2.740 240 V HA 0.119 4.244 4.120 0.007 0.000 0.303 240 V C 0.157 176.067 176.094 -0.307 0.000 1.054 240 V CA 0.482 62.645 62.300 -0.229 0.000 1.106 240 V CB 0.970 32.457 31.823 -0.561 0.000 0.957 240 V HN 0.409 nan 8.190 nan 0.000 0.486 241 I N 3.920 124.306 120.570 -0.306 0.000 2.392 241 I HA 0.562 4.736 4.170 0.007 0.000 0.295 241 I C 0.309 176.171 176.117 -0.426 0.000 0.985 241 I CA 0.531 61.635 61.300 -0.328 0.000 1.221 241 I CB 1.772 39.667 38.000 -0.175 0.000 1.366 241 I HN 0.725 nan 8.210 nan 0.000 0.467 242 S N 2.876 118.229 115.700 -0.577 0.000 2.843 242 S HA 0.732 5.206 4.470 0.007 0.000 0.301 242 S C -1.146 173.075 174.600 -0.633 0.000 1.206 242 S CA -0.366 57.499 58.200 -0.559 0.000 0.875 242 S CB 1.552 64.446 63.200 -0.510 0.000 1.248 242 S HN 0.734 nan 8.310 nan 0.000 0.555 243 S N -0.377 115.098 115.700 -0.375 0.000 2.661 243 S HA 0.488 4.962 4.470 0.007 0.000 0.285 243 S C 1.040 175.723 174.600 0.139 0.000 1.138 243 S CA 0.265 58.415 58.200 -0.082 0.000 0.855 243 S CB 0.650 63.869 63.200 0.032 0.000 1.136 243 S HN 1.068 nan 8.310 nan 0.000 0.484 244 T N -1.479 113.296 114.554 0.368 0.000 2.746 244 T HA -0.214 4.141 4.350 0.007 0.000 0.267 244 T C 1.681 176.510 174.700 0.216 0.000 1.039 244 T CA 1.659 63.957 62.100 0.331 0.000 1.142 244 T CB -0.782 68.255 68.868 0.282 0.000 0.866 244 T HN 0.703 nan 8.240 nan 0.000 0.444 245 Q N 0.826 120.720 119.800 0.156 0.000 2.084 245 Q HA -0.182 4.162 4.340 0.007 0.000 0.202 245 Q C 1.768 177.836 176.000 0.113 0.000 0.978 245 Q CA 1.965 57.840 55.803 0.121 0.000 0.844 245 Q CB -0.207 28.584 28.738 0.088 0.000 0.898 245 Q HN 0.501 nan 8.270 nan 0.000 0.426 246 D N 0.275 120.720 120.400 0.076 0.000 2.149 246 D HA -0.094 4.550 4.640 0.007 0.000 0.201 246 D C 1.952 178.334 176.300 0.137 0.000 0.972 246 D CA 0.778 54.810 54.000 0.053 0.000 0.835 246 D CB -0.089 40.673 40.800 -0.063 0.000 0.966 246 D HN 0.294 nan 8.370 nan 0.000 0.476 247 L N 0.676 122.009 121.223 0.182 0.000 2.093 247 L HA -0.155 4.189 4.340 0.007 0.000 0.208 247 L C 1.879 178.986 176.870 0.395 0.000 1.085 247 L CA 0.955 55.990 54.840 0.325 0.000 0.755 247 L CB -0.306 41.998 42.059 0.408 0.000 0.904 247 L HN -0.072 nan 8.230 nan 0.000 0.435 248 D N -0.330 120.252 120.400 0.303 0.000 2.097 248 D HA -0.154 4.490 4.640 0.007 0.000 0.195 248 D C 2.186 178.614 176.300 0.213 0.000 0.989 248 D CA 1.662 55.822 54.000 0.268 0.000 0.827 248 D CB -0.245 40.675 40.800 0.199 0.000 0.966 248 D HN 0.197 nan 8.370 nan 0.000 0.456 249 T N 0.494 115.148 114.554 0.167 0.000 2.684 249 T HA -0.171 4.183 4.350 0.007 0.000 0.267 249 T C 1.708 176.469 174.700 0.103 0.000 1.036 249 T CA 0.890 63.062 62.100 0.120 0.000 1.148 249 T CB -0.497 68.431 68.868 0.102 0.000 0.863 249 T HN 0.124 nan 8.240 nan 0.000 0.436 250 F N 1.207 121.122 119.950 -0.059 0.000 2.075 250 F HA -0.047 4.484 4.527 0.007 0.000 0.297 250 F C 1.718 177.328 175.800 -0.316 0.000 1.113 250 F CA 1.151 58.998 58.000 -0.255 0.000 1.218 250 F CB -0.573 38.153 39.000 -0.456 0.000 0.984 250 F HN 0.097 nan 8.300 nan 0.000 0.472 251 F N -0.286 119.586 119.950 -0.131 0.000 2.259 251 F HA -0.066 4.466 4.527 0.008 0.000 0.298 251 F C 2.922 178.633 175.800 -0.148 0.000 1.088 251 F CA 1.321 59.178 58.000 -0.238 0.000 1.358 251 F CB -1.266 37.723 39.000 -0.019 0.000 1.040 251 F HN 0.040 nan 8.300 nan 0.000 0.505 252 S N -0.017 115.740 115.700 0.096 0.000 2.356 252 S HA -0.203 4.271 4.470 0.007 0.000 0.223 252 S C 2.377 176.960 174.600 -0.029 0.000 1.032 252 S CA 1.271 59.508 58.200 0.061 0.000 1.005 252 S CB -0.518 62.731 63.200 0.082 0.000 0.867 252 S HN 0.306 nan 8.310 nan 0.000 0.449 253 A N 1.238 123.999 122.820 -0.097 0.000 1.902 253 A HA 0.004 4.328 4.320 0.007 0.000 0.217 253 A C 2.140 179.607 177.584 -0.196 0.000 1.181 253 A CA 1.638 53.598 52.037 -0.129 0.000 0.623 253 A CB -0.889 18.037 19.000 -0.123 0.000 0.818 253 A HN 0.560 nan 8.150 nan 0.000 0.443 254 L N -0.809 120.203 121.223 -0.352 0.000 1.970 254 L HA -0.167 4.178 4.340 0.007 0.000 0.212 254 L C 2.335 179.105 176.870 -0.166 0.000 1.071 254 L CA 2.248 56.883 54.840 -0.342 0.000 0.751 254 L CB -0.494 41.240 42.059 -0.543 0.000 0.889 254 L HN 0.304 nan 8.230 nan 0.000 0.432 255 M N -0.571 118.972 119.600 -0.096 0.000 2.229 255 M HA -0.051 4.433 4.480 0.007 0.000 0.264 255 M C 2.286 178.550 176.300 -0.060 0.000 1.063 255 M CA 1.566 56.830 55.300 -0.061 0.000 1.114 255 M CB -1.727 30.873 32.600 -0.000 0.000 1.387 255 M HN 0.624 nan 8.290 nan 0.000 0.420 256 S N -0.786 114.885 115.700 -0.048 0.000 2.603 256 S HA 0.309 4.783 4.470 0.007 0.000 0.220 256 S C 1.397 175.970 174.600 -0.047 0.000 0.967 256 S CA 0.488 58.667 58.200 -0.035 0.000 0.920 256 S CB -0.465 62.726 63.200 -0.016 0.000 0.773 256 S HN 0.669 nan 8.310 nan 0.000 0.529 257 G N 0.892 109.652 108.800 -0.067 0.000 2.131 257 G HA2 -0.231 3.734 3.960 0.007 0.000 0.223 257 G HA3 -0.231 3.734 3.960 0.007 0.000 0.223 257 G C 0.432 175.297 174.900 -0.059 0.000 0.990 257 G CA 0.237 45.299 45.100 -0.063 0.000 0.671 257 G HN 0.558 nan 8.290 nan 0.000 0.521 258 Q N -0.892 118.867 119.800 -0.068 0.000 2.392 258 Q HA 0.418 4.762 4.340 0.007 0.000 0.203 258 Q C 2.193 178.158 176.000 -0.057 0.000 0.917 258 Q CA 0.351 56.121 55.803 -0.054 0.000 0.939 258 Q CB 0.298 29.007 28.738 -0.048 0.000 1.063 258 Q HN 0.622 nan 8.270 nan 0.000 0.516 259 L N 0.089 121.264 121.223 -0.081 0.000 2.766 259 L HA 0.356 4.700 4.340 0.007 0.000 0.242 259 L C 0.325 177.164 176.870 -0.052 0.000 1.136 259 L CA -0.032 54.766 54.840 -0.071 0.000 0.933 259 L CB 0.446 42.429 42.059 -0.126 0.000 1.241 259 L HN 0.228 nan 8.230 nan 0.000 0.522 260 M N -3.118 116.450 119.600 -0.053 0.000 3.069 260 M HA 0.349 4.833 4.480 0.007 0.000 0.274 260 M C -0.636 175.637 176.300 -0.044 0.000 1.146 260 M CA -0.773 54.501 55.300 -0.044 0.000 0.807 260 M CB 1.471 34.043 32.600 -0.046 0.000 1.621 260 M HN -0.122 nan 8.290 nan 0.000 0.521 261 S N 0.894 116.571 115.700 -0.039 0.000 2.580 261 S HA 0.525 4.999 4.470 0.007 0.000 0.266 261 S C 1.104 175.678 174.600 -0.045 0.000 1.354 261 S CA 0.032 58.209 58.200 -0.038 0.000 1.008 261 S CB 1.116 64.296 63.200 -0.033 0.000 0.898 261 S HN 1.106 nan 8.310 nan 0.000 0.555 262 A N 2.307 125.102 122.820 -0.042 0.000 1.908 262 A HA 0.091 4.416 4.320 0.007 0.000 0.218 262 A C 2.454 180.007 177.584 -0.052 0.000 1.181 262 A CA 1.971 53.980 52.037 -0.048 0.000 0.627 262 A CB -1.741 17.235 19.000 -0.040 0.000 0.818 262 A HN 1.418 nan 8.150 nan 0.000 0.445 263 A N -1.361 121.433 122.820 -0.045 0.000 1.908 263 A HA -0.200 4.124 4.320 0.007 0.000 0.218 263 A C 2.118 179.670 177.584 -0.054 0.000 1.181 263 A CA 2.052 54.062 52.037 -0.045 0.000 0.627 263 A CB -0.468 18.511 19.000 -0.036 0.000 0.818 263 A HN 0.468 nan 8.150 nan 0.000 0.445 264 Q N -1.163 118.606 119.800 -0.052 0.000 2.172 264 Q HA 0.011 4.355 4.340 0.007 0.000 0.200 264 Q C 1.951 177.908 176.000 -0.071 0.000 0.964 264 Q CA 0.998 56.769 55.803 -0.055 0.000 0.855 264 Q CB -0.483 28.228 28.738 -0.045 0.000 0.918 264 Q HN 0.579 nan 8.270 nan 0.000 0.444 265 L N 0.069 121.246 121.223 -0.077 0.000 2.083 265 L HA -0.096 4.249 4.340 0.007 0.000 0.209 265 L C 1.869 178.662 176.870 -0.128 0.000 1.083 265 L CA 1.999 56.781 54.840 -0.097 0.000 0.752 265 L CB -0.805 41.197 42.059 -0.094 0.000 0.899 265 L HN 0.173 nan 8.230 nan 0.000 0.433 266 A N -1.306 121.445 122.820 -0.115 0.000 1.902 266 A HA -0.197 4.128 4.320 0.007 0.000 0.217 266 A C 2.127 179.613 177.584 -0.163 0.000 1.181 266 A CA 1.453 53.409 52.037 -0.134 0.000 0.623 266 A CB -0.478 18.465 19.000 -0.095 0.000 0.818 266 A HN 0.565 nan 8.150 nan 0.000 0.443 267 Q N -0.915 118.810 119.800 -0.126 0.000 2.124 267 Q HA -0.150 4.194 4.340 0.007 0.000 0.202 267 Q C 2.062 177.963 176.000 -0.165 0.000 0.977 267 Q CA 1.556 57.285 55.803 -0.122 0.000 0.850 267 Q CB -0.543 28.151 28.738 -0.073 0.000 0.901 267 Q HN 0.799 nan 8.270 nan 0.000 0.429 268 M N 0.234 119.738 119.600 -0.160 0.000 2.279 268 M HA -0.177 4.307 4.480 0.007 0.000 0.264 268 M C 0.883 176.954 176.300 -0.381 0.000 1.062 268 M CA 1.422 56.620 55.300 -0.169 0.000 1.099 268 M CB 0.201 32.739 32.600 -0.103 0.000 1.394 268 M HN 0.125 nan 8.290 nan 0.000 0.426 269 Q N -0.075 119.399 119.800 -0.543 0.000 2.204 269 Q HA 0.123 4.467 4.340 0.007 0.000 0.209 269 Q C -0.535 174.677 176.000 -1.313 0.000 0.861 269 Q CA -0.172 54.957 55.803 -1.123 0.000 0.971 269 Q CB 0.462 28.851 28.738 -0.581 0.000 1.095 269 Q HN 0.519 nan 8.270 nan 0.000 0.486 270 Q N 0.533 119.883 119.800 -0.749 0.000 2.344 270 Q HA 0.057 4.402 4.340 0.007 0.000 0.253 270 Q C -1.159 174.601 176.000 -0.400 0.000 1.050 270 Q CA -0.037 55.475 55.803 -0.485 0.000 0.912 270 Q CB 0.351 28.964 28.738 -0.209 0.000 1.258 270 Q HN 0.238 nan 8.270 nan 0.000 0.443 271 W N 2.124 123.466 121.300 0.070 0.000 2.322 271 W HA 0.189 4.853 4.660 0.007 0.000 0.307 271 W C 0.324 176.889 176.519 0.076 0.000 1.220 271 W CA -0.667 56.724 57.345 0.076 0.000 1.210 271 W CB 0.969 30.462 29.460 0.055 0.000 1.223 271 W HN 0.282 nan 8.180 nan 0.000 0.511 272 T N 2.815 117.577 114.554 0.348 0.000 2.806 272 T HA 0.167 4.521 4.350 0.007 0.000 0.290 272 T C 0.306 175.082 174.700 0.127 0.000 0.966 272 T CA -0.475 61.765 62.100 0.234 0.000 1.060 272 T CB 0.634 69.677 68.868 0.291 0.000 0.927 272 T HN 0.227 nan 8.240 nan 0.000 0.485 273 T N 3.287 117.882 114.554 0.068 0.000 2.902 273 T HA 0.125 4.480 4.350 0.007 0.000 0.301 273 T C 1.388 175.986 174.700 -0.171 0.000 1.012 273 T CA -0.381 61.707 62.100 -0.020 0.000 1.151 273 T CB 0.723 69.601 68.868 0.016 0.000 0.946 273 T HN 0.358 nan 8.240 nan 0.000 0.542 274 V N 3.028 122.794 119.914 -0.248 0.000 2.690 274 V HA 0.171 4.295 4.120 0.007 0.000 0.240 274 V C 0.785 176.810 176.094 -0.114 0.000 1.078 274 V CA 0.764 62.854 62.300 -0.350 0.000 1.102 274 V CB -0.228 31.378 31.823 -0.362 0.000 0.800 274 V HN 1.009 nan 8.190 nan 0.000 0.479 275 N N -1.952 116.689 118.700 -0.098 0.000 3.378 275 N HA 0.053 4.798 4.740 0.007 0.000 0.294 275 N C 0.548 176.015 175.510 -0.071 0.000 1.544 275 N CA 0.155 53.169 53.050 -0.060 0.000 0.872 275 N CB 0.624 39.080 38.487 -0.052 0.000 1.670 275 N HN -0.074 nan 8.380 nan 0.000 0.551 276 S N -2.224 113.439 115.700 -0.062 0.000 2.507 276 S HA -0.047 4.427 4.470 0.007 0.000 0.235 276 S C 0.832 175.376 174.600 -0.092 0.000 0.988 276 S CA 1.358 59.520 58.200 -0.064 0.000 0.944 276 S CB -1.116 62.053 63.200 -0.051 0.000 0.762 276 S HN 0.928 nan 8.310 nan 0.000 0.526 277 T N -2.319 112.165 114.554 -0.117 0.000 3.170 277 T HA 0.421 4.775 4.350 0.007 0.000 0.288 277 T C -0.085 174.492 174.700 -0.205 0.000 0.992 277 T CA -0.594 61.412 62.100 -0.157 0.000 0.909 277 T CB 0.067 68.843 68.868 -0.154 0.000 1.133 277 T HN 0.379 nan 8.240 nan 0.000 0.530 278 Q N -0.240 119.445 119.800 -0.192 0.000 2.377 278 Q HA 0.647 4.991 4.340 0.007 0.000 0.279 278 Q C -0.992 174.883 176.000 -0.209 0.000 1.049 278 Q CA -1.194 54.474 55.803 -0.226 0.000 0.825 278 Q CB 2.514 31.148 28.738 -0.172 0.000 1.401 278 Q HN 0.431 nan 8.270 nan 0.000 0.404 279 G N 0.328 108.976 108.800 -0.253 0.000 2.630 279 G HA2 0.649 4.614 3.960 0.007 0.000 0.296 279 G HA3 0.649 4.614 3.960 0.007 0.000 0.296 279 G C -2.219 172.742 174.900 0.101 0.000 1.285 279 G CA -0.314 44.727 45.100 -0.099 0.000 0.958 279 G HN 0.448 nan 8.290 nan 0.000 0.479 280 Y N -0.266 120.170 120.300 0.227 0.000 2.406 280 Y HA 0.557 5.111 4.550 0.007 0.000 0.340 280 Y C 0.674 176.907 175.900 0.555 0.000 0.975 280 Y CA 0.044 58.383 58.100 0.398 0.000 1.056 280 Y CB 2.151 40.810 38.460 0.332 0.000 1.210 280 Y HN 0.799 nan 8.280 nan 0.000 0.448 281 G N 3.676 112.707 108.800 0.386 0.000 3.387 281 G HA2 0.302 4.266 3.960 0.007 0.000 0.195 281 G HA3 0.302 4.266 3.960 0.007 0.000 0.195 281 G C -0.957 174.064 174.900 0.202 0.000 1.853 281 G CA -0.657 44.481 45.100 0.064 0.000 0.879 281 G HN 0.490 nan 8.290 nan 0.000 0.651 282 L N 1.208 122.493 121.223 0.104 0.000 2.337 282 L HA 0.495 4.839 4.340 0.007 0.000 0.269 282 L C 0.973 178.023 176.870 0.300 0.000 1.018 282 L CA -0.019 54.961 54.840 0.233 0.000 0.876 282 L CB 1.127 43.257 42.059 0.118 0.000 1.236 282 L HN 0.824 nan 8.230 nan 0.000 0.436 283 G N 2.802 111.925 108.800 0.539 0.000 2.305 283 G HA2 -0.271 3.693 3.960 0.007 0.000 0.287 283 G HA3 -0.271 3.693 3.960 0.007 0.000 0.287 283 G C -0.731 174.274 174.900 0.176 0.000 1.036 283 G CA 0.360 45.690 45.100 0.384 0.000 0.887 283 G HN 0.450 nan 8.290 nan 0.000 0.505 284 L N -1.195 119.930 121.223 -0.164 0.000 2.513 284 L HA 0.727 5.071 4.340 0.007 0.000 0.261 284 L C -0.236 176.482 176.870 -0.252 0.000 0.945 284 L CA -1.001 53.835 54.840 -0.007 0.000 0.848 284 L CB 1.545 43.704 42.059 0.168 0.000 1.334 284 L HN 0.226 nan 8.230 nan 0.000 0.407 285 R N 3.069 123.481 120.500 -0.147 0.000 2.604 285 R HA 0.646 4.991 4.340 0.007 0.000 0.287 285 R C -0.833 175.426 176.300 -0.069 0.000 0.970 285 R CA -0.938 55.094 56.100 -0.113 0.000 0.946 285 R CB 2.033 32.285 30.300 -0.079 0.000 1.127 285 R HN 0.529 nan 8.270 nan 0.000 0.473 286 R N 2.168 122.437 120.500 -0.385 0.000 2.437 286 R HA 0.348 4.692 4.340 0.007 0.000 0.310 286 R C -0.853 175.130 176.300 -0.529 0.000 0.955 286 R CA -0.618 55.039 56.100 -0.739 0.000 0.851 286 R CB 1.156 30.548 30.300 -1.513 0.000 1.161 286 R HN 0.560 nan 8.270 nan 0.000 0.446 287 R N 2.643 122.806 120.500 -0.562 0.000 2.494 287 R HA 0.274 4.619 4.340 0.007 0.000 0.305 287 R C -1.226 174.756 176.300 -0.530 0.000 0.959 287 R CA -0.902 54.883 56.100 -0.525 0.000 0.864 287 R CB 1.732 31.638 30.300 -0.657 0.000 1.159 287 R HN 0.517 nan 8.270 nan 0.000 0.446 288 D N 4.093 124.252 120.400 -0.402 0.000 2.317 288 D HA 0.235 4.879 4.640 0.007 0.000 0.234 288 D C 0.170 176.304 176.300 -0.276 0.000 1.112 288 D CA -0.190 53.610 54.000 -0.332 0.000 0.840 288 D CB 1.325 41.970 40.800 -0.259 0.000 1.078 288 D HN 0.198 nan 8.370 nan 0.000 0.486 289 L N 0.926 121.990 121.223 -0.266 0.000 2.416 289 L HA 0.185 4.529 4.340 0.007 0.000 0.262 289 L C 1.967 178.748 176.870 -0.148 0.000 1.093 289 L CA -0.594 54.119 54.840 -0.211 0.000 0.801 289 L CB 1.034 42.969 42.059 -0.206 0.000 1.191 289 L HN 0.366 nan 8.230 nan 0.000 0.459 290 S N -0.737 114.891 115.700 -0.119 0.000 2.419 290 S HA -0.159 4.315 4.470 0.007 0.000 0.233 290 S C 1.494 176.049 174.600 -0.075 0.000 1.016 290 S CA 0.876 59.021 58.200 -0.092 0.000 0.974 290 S CB -0.756 62.397 63.200 -0.079 0.000 0.786 290 S HN 0.857 nan 8.310 nan 0.000 0.492 291 c N 0.397 118.955 118.600 -0.069 0.000 2.613 291 c HA 0.747 5.322 4.570 0.007 0.000 0.273 291 c C 1.863 175.922 174.090 -0.053 0.000 1.304 291 c CA -0.641 55.658 56.329 -0.050 0.000 1.702 291 c CB -1.361 41.130 42.510 -0.033 0.000 1.792 291 c HN 0.985 nan 8.230 nan 0.000 0.588 292 G N 1.056 109.812 108.800 -0.074 0.000 2.136 292 G HA2 -0.210 3.754 3.960 0.007 0.000 0.242 292 G HA3 -0.210 3.754 3.960 0.007 0.000 0.242 292 G C -0.228 174.624 174.900 -0.079 0.000 0.989 292 G CA 0.276 45.332 45.100 -0.072 0.000 0.682 292 G HN 0.704 nan 8.290 nan 0.000 0.522 293 I N 1.417 121.925 120.570 -0.104 0.000 2.385 293 I HA 0.445 4.619 4.170 0.007 0.000 0.294 293 I C 0.450 176.423 176.117 -0.240 0.000 0.988 293 I CA -0.524 60.697 61.300 -0.132 0.000 1.265 293 I CB 1.752 39.691 38.000 -0.103 0.000 1.388 293 I HN 0.066 nan 8.210 nan 0.000 0.480 294 S N 5.077 120.611 115.700 -0.277 0.000 2.565 294 S HA 0.676 5.151 4.470 0.007 0.000 0.290 294 S C -0.319 173.848 174.600 -0.721 0.000 1.150 294 S CA -0.701 57.197 58.200 -0.504 0.000 1.058 294 S CB 2.022 64.922 63.200 -0.500 0.000 1.032 294 S HN 0.479 nan 8.310 nan 0.000 0.510 295 V N 0.452 119.788 119.914 -0.964 0.000 3.040 295 V HA 0.784 4.908 4.120 0.007 0.000 0.312 295 V C -2.027 173.575 176.094 -0.819 0.000 1.115 295 V CA -0.941 60.831 62.300 -0.881 0.000 0.998 295 V CB 1.251 32.525 31.823 -0.916 0.000 1.042 295 V HN 0.822 nan 8.190 nan 0.000 0.433 296 Y N 1.252 121.595 120.300 0.073 0.000 2.406 296 Y HA 0.945 5.500 4.550 0.007 0.000 0.340 296 Y C 0.652 176.430 175.900 -0.204 0.000 0.975 296 Y CA 0.273 58.409 58.100 0.060 0.000 1.056 296 Y CB 2.323 40.829 38.460 0.077 0.000 1.210 296 Y HN 1.310 nan 8.280 nan 0.000 0.448 297 G N 0.914 109.447 108.800 -0.445 0.000 2.564 297 G HA2 0.234 4.198 3.960 0.007 0.000 0.139 297 G HA3 0.234 4.198 3.960 0.007 0.000 0.139 297 G C -2.013 172.255 174.900 -1.052 0.000 1.147 297 G CA -0.551 43.736 45.100 -1.355 0.000 1.031 297 G HN 0.661 nan 8.290 nan 0.000 0.482 298 H N -0.446 117.802 119.070 -1.370 0.000 3.003 298 H HA 0.619 5.179 4.556 0.008 0.000 0.327 298 H C -0.599 174.543 175.328 -0.311 0.000 1.353 298 H CA 0.512 56.272 56.048 -0.481 0.000 1.142 298 H CB 1.806 31.547 29.762 -0.034 0.000 1.864 298 H HN 0.930 nan 8.280 nan 0.000 0.529 299 T N -0.170 114.450 114.554 0.109 0.000 2.944 299 T HA 0.726 5.080 4.350 0.007 0.000 0.284 299 T C 0.362 175.200 174.700 0.231 0.000 1.010 299 T CA -0.609 61.522 62.100 0.051 0.000 1.025 299 T CB 2.039 70.802 68.868 -0.176 0.000 1.079 299 T HN 0.648 nan 8.240 nan 0.000 0.516 300 G N -0.471 108.403 108.800 0.124 0.000 2.667 300 G HA2 0.551 4.515 3.960 0.007 0.000 0.298 300 G HA3 0.551 4.515 3.960 0.007 0.000 0.298 300 G C -0.041 174.991 174.900 0.220 0.000 1.377 300 G CA -0.515 44.703 45.100 0.195 0.000 0.964 300 G HN 1.117 nan 8.290 nan 0.000 0.493 301 T N -1.535 113.168 114.554 0.248 0.000 3.460 301 T HA 0.309 4.663 4.350 0.007 0.000 0.304 301 T C 0.315 175.123 174.700 0.180 0.000 0.991 301 T CA -0.185 62.083 62.100 0.281 0.000 0.975 301 T CB 0.065 69.120 68.868 0.311 0.000 1.196 301 T HN 0.421 nan 8.240 nan 0.000 0.490 302 V N 2.411 122.460 119.914 0.226 0.000 2.872 302 V HA 0.126 4.250 4.120 0.007 0.000 0.307 302 V C 0.624 176.813 176.094 0.158 0.000 1.072 302 V CA -0.032 62.432 62.300 0.274 0.000 1.148 302 V CB 0.522 32.502 31.823 0.262 0.000 0.954 302 V HN 0.609 nan 8.190 nan 0.000 0.490 303 Q N 2.932 122.769 119.800 0.061 0.000 2.264 303 Q HA 0.341 4.685 4.340 0.007 0.000 0.296 303 Q C 1.124 176.963 176.000 -0.268 0.000 1.103 303 Q CA 1.285 56.946 55.803 -0.237 0.000 0.967 303 Q CB -0.114 28.305 28.738 -0.531 0.000 1.090 303 Q HN 1.121 nan 8.270 nan 0.000 0.379 304 G N 1.881 110.437 108.800 -0.408 0.000 2.176 304 G HA2 -0.284 3.680 3.960 0.007 0.000 0.253 304 G HA3 -0.284 3.680 3.960 0.007 0.000 0.253 304 G C -0.638 173.844 174.900 -0.697 0.000 0.979 304 G CA -0.298 44.455 45.100 -0.579 0.000 0.641 304 G HN 0.532 nan 8.290 nan 0.000 0.530 305 Y N -0.799 119.386 120.300 -0.192 0.000 2.332 305 Y HA 0.609 5.163 4.550 0.008 0.000 0.325 305 Y C -0.695 175.191 175.900 -0.024 0.000 1.054 305 Y CA -1.285 56.772 58.100 -0.072 0.000 1.119 305 Y CB 1.388 39.885 38.460 0.061 0.000 1.168 305 Y HN 0.081 nan 8.280 nan 0.000 0.439 306 Y N 2.047 122.429 120.300 0.135 0.000 2.342 306 Y HA 0.521 5.076 4.550 0.007 0.000 0.338 306 Y C 0.173 176.129 175.900 0.094 0.000 0.965 306 Y CA -1.270 56.883 58.100 0.089 0.000 1.159 306 Y CB 1.852 40.359 38.460 0.079 0.000 1.157 306 Y HN 0.462 nan 8.280 nan 0.000 0.486 307 T N 4.426 119.123 114.554 0.238 0.000 2.829 307 T HA 0.508 4.862 4.350 0.007 0.000 0.280 307 T C -1.336 173.402 174.700 0.064 0.000 0.999 307 T CA -0.641 61.588 62.100 0.214 0.000 0.983 307 T CB 0.630 69.696 68.868 0.331 0.000 0.968 307 T HN 0.220 nan 8.240 nan 0.000 0.446 308 Y N 1.040 121.482 120.300 0.235 0.000 2.350 308 Y HA 0.629 5.183 4.550 0.007 0.000 0.338 308 Y C 0.053 176.132 175.900 0.298 0.000 0.961 308 Y CA -1.040 57.247 58.100 0.312 0.000 1.100 308 Y CB 1.837 40.462 38.460 0.275 0.000 1.179 308 Y HN 0.795 nan 8.280 nan 0.000 0.454 309 A N 4.530 127.511 122.820 0.267 0.000 2.499 309 A HA 0.811 5.135 4.320 0.007 0.000 0.280 309 A C -1.777 175.498 177.584 -0.514 0.000 1.135 309 A CA -0.456 51.631 52.037 0.083 0.000 0.744 309 A CB 0.165 19.303 19.000 0.230 0.000 1.213 309 A HN 0.563 nan 8.150 nan 0.000 0.434 310 F N 0.911 120.832 119.950 -0.049 0.000 2.601 310 F HA 0.787 5.319 4.527 0.008 0.000 0.309 310 F C 0.374 176.252 175.800 0.130 0.000 1.089 310 F CA -0.201 57.729 58.000 -0.116 0.000 0.940 310 F CB 2.544 41.490 39.000 -0.090 0.000 1.273 310 F HN 0.779 nan 8.300 nan 0.000 0.450 311 A N 0.744 123.712 122.820 0.247 0.000 2.430 311 A HA 0.792 5.117 4.320 0.007 0.000 0.300 311 A C -0.521 177.215 177.584 0.253 0.000 1.124 311 A CA -0.559 51.690 52.037 0.352 0.000 0.766 311 A CB 1.188 20.362 19.000 0.290 0.000 1.328 311 A HN 0.835 nan 8.150 nan 0.000 0.424 312 S N 0.239 116.124 115.700 0.308 0.000 2.608 312 S HA 0.214 4.688 4.470 0.007 0.000 0.261 312 S C 1.004 175.755 174.600 0.251 0.000 1.314 312 S CA 0.271 58.606 58.200 0.224 0.000 0.992 312 S CB 0.686 64.050 63.200 0.272 0.000 0.935 312 S HN 0.763 nan 8.310 nan 0.000 0.564 313 K N 1.197 121.739 120.400 0.236 0.000 2.103 313 K HA -0.161 4.163 4.320 0.007 0.000 0.207 313 K C 1.093 177.678 176.600 -0.026 0.000 1.048 313 K CA 2.180 58.471 56.287 0.007 0.000 0.930 313 K CB -0.749 31.772 32.500 0.035 0.000 0.716 313 K HN 0.871 nan 8.250 nan 0.000 0.444 314 D N -2.279 118.146 120.400 0.041 0.000 2.349 314 D HA 0.147 4.792 4.640 0.007 0.000 0.214 314 D C 1.048 177.375 176.300 0.044 0.000 1.063 314 D CA 0.606 54.621 54.000 0.025 0.000 0.847 314 D CB -0.093 40.726 40.800 0.033 0.000 0.933 314 D HN 0.277 nan 8.370 nan 0.000 0.513 315 G N 0.887 109.735 108.800 0.080 0.000 2.184 315 G HA2 -0.416 3.548 3.960 0.007 0.000 0.264 315 G HA3 -0.416 3.548 3.960 0.007 0.000 0.264 315 G C 1.134 176.100 174.900 0.110 0.000 0.975 315 G CA 0.590 45.748 45.100 0.098 0.000 0.642 315 G HN 0.449 nan 8.290 nan 0.000 0.536 316 K N -0.451 120.013 120.400 0.107 0.000 2.288 316 K HA 0.038 4.362 4.320 0.007 0.000 0.201 316 K C 1.403 178.068 176.600 0.108 0.000 1.048 316 K CA 0.657 57.000 56.287 0.093 0.000 0.956 316 K CB 0.218 32.763 32.500 0.076 0.000 0.746 316 K HN 0.409 nan 8.250 nan 0.000 0.461 317 R N 1.179 121.776 120.500 0.161 0.000 2.534 317 R HA 0.154 4.499 4.340 0.007 0.000 0.301 317 R C -1.293 175.150 176.300 0.239 0.000 0.961 317 R CA -0.308 55.873 56.100 0.136 0.000 0.871 317 R CB 1.548 31.896 30.300 0.080 0.000 1.170 317 R HN -0.033 nan 8.270 nan 0.000 0.446 318 S N 1.947 117.741 115.700 0.156 0.000 2.548 318 S HA 0.647 5.121 4.470 0.007 0.000 0.286 318 S C -1.198 173.483 174.600 0.136 0.000 1.098 318 S CA -0.789 57.556 58.200 0.241 0.000 0.930 318 S CB 2.245 65.591 63.200 0.243 0.000 1.070 318 S HN 0.384 nan 8.310 nan 0.000 0.480 319 V N 1.440 121.487 119.914 0.221 0.000 2.808 319 V HA 0.778 4.903 4.120 0.007 0.000 0.308 319 V C -1.313 174.934 176.094 0.255 0.000 1.099 319 V CA -0.021 62.370 62.300 0.153 0.000 0.920 319 V CB 2.257 34.109 31.823 0.048 0.000 1.014 319 V HN 1.153 nan 8.190 nan 0.000 0.425 320 T N 5.827 120.519 114.554 0.229 0.000 2.841 320 T HA 0.830 5.184 4.350 0.007 0.000 0.285 320 T C -0.512 174.322 174.700 0.223 0.000 0.991 320 T CA 0.016 62.286 62.100 0.283 0.000 0.966 320 T CB 1.476 70.547 68.868 0.339 0.000 0.962 320 T HN 1.191 nan 8.240 nan 0.000 0.438 321 A N 3.622 126.583 122.820 0.236 0.000 2.365 321 A HA 0.908 5.232 4.320 0.007 0.000 0.318 321 A C -1.334 176.324 177.584 0.125 0.000 1.091 321 A CA -0.748 51.383 52.037 0.156 0.000 0.763 321 A CB 1.312 20.395 19.000 0.140 0.000 1.248 321 A HN 0.710 nan 8.150 nan 0.000 0.442 322 L N 1.753 122.969 121.223 -0.013 0.000 2.464 322 L HA 0.823 5.168 4.340 0.007 0.000 0.266 322 L C -0.769 176.088 176.870 -0.022 0.000 0.965 322 L CA -0.257 54.499 54.840 -0.140 0.000 0.833 322 L CB 1.588 43.242 42.059 -0.676 0.000 1.296 322 L HN 1.019 nan 8.230 nan 0.000 0.405 323 A N 3.403 126.266 122.820 0.072 0.000 2.331 323 A HA 0.556 4.880 4.320 0.007 0.000 0.320 323 A C -0.118 177.495 177.584 0.047 0.000 1.138 323 A CA -0.688 51.399 52.037 0.084 0.000 0.790 323 A CB 0.746 19.840 19.000 0.158 0.000 1.206 323 A HN 0.739 nan 8.150 nan 0.000 0.470 324 N N 1.826 120.528 118.700 0.003 0.000 2.802 324 N HA 0.139 4.883 4.740 0.007 0.000 0.288 324 N C -0.318 175.110 175.510 -0.135 0.000 1.268 324 N CA 0.132 53.118 53.050 -0.106 0.000 1.035 324 N CB 0.494 38.950 38.487 -0.050 0.000 1.353 324 N HN 0.414 nan 8.380 nan 0.000 0.522 325 T N -1.096 113.364 114.554 -0.157 0.000 2.865 325 T HA 0.695 5.050 4.350 0.007 0.000 0.294 325 T C -1.110 173.261 174.700 -0.549 0.000 1.119 325 T CA -0.447 61.508 62.100 -0.242 0.000 1.007 325 T CB 1.300 70.103 68.868 -0.109 0.000 1.225 325 T HN 0.438 nan 8.240 nan 0.000 0.515 326 S N 1.532 116.865 115.700 -0.613 0.000 2.720 326 S HA 0.589 5.063 4.470 0.007 0.000 0.287 326 S C -0.210 174.118 174.600 -0.453 0.000 1.168 326 S CA -0.408 57.176 58.200 -1.025 0.000 0.832 326 S CB 1.069 63.779 63.200 -0.818 0.000 1.166 326 S HN 1.070 nan 8.310 nan 0.000 0.493 327 N N 0.672 119.231 118.700 -0.235 0.000 2.738 327 N HA -0.194 4.550 4.740 0.007 0.000 0.249 327 N C -1.024 174.514 175.510 0.046 0.000 1.047 327 N CA 1.001 54.037 53.050 -0.024 0.000 0.707 327 N CB -1.568 36.872 38.487 -0.079 0.000 0.937 327 N HN 0.780 nan 8.380 nan 0.000 0.545 328 N N -0.131 118.684 118.700 0.191 0.000 2.732 328 N HA 0.163 4.907 4.740 0.007 0.000 0.247 328 N C 0.848 176.501 175.510 0.239 0.000 1.305 328 N CA 0.109 53.265 53.050 0.176 0.000 0.762 328 N CB 0.502 39.065 38.487 0.126 0.000 1.361 328 N HN 0.097 nan 8.380 nan 0.000 0.545 329 V N 0.642 120.630 119.914 0.124 0.000 2.626 329 V HA -0.054 4.070 4.120 0.007 0.000 0.252 329 V C 1.704 177.804 176.094 0.009 0.000 1.067 329 V CA 1.182 63.507 62.300 0.042 0.000 1.081 329 V CB -0.379 31.453 31.823 0.014 0.000 0.686 329 V HN 0.334 nan 8.190 nan 0.000 0.468 330 N N 1.345 120.061 118.700 0.026 0.000 2.069 330 N HA -0.123 4.622 4.740 0.007 0.000 0.191 330 N C 1.845 177.360 175.510 0.009 0.000 1.031 330 N CA 1.920 54.974 53.050 0.007 0.000 0.852 330 N CB -0.711 37.780 38.487 0.006 0.000 1.018 330 N HN 0.504 nan 8.380 nan 0.000 0.423 331 V N 1.456 121.405 119.914 0.058 0.000 2.343 331 V HA -0.166 3.958 4.120 0.007 0.000 0.247 331 V C 2.398 178.504 176.094 0.020 0.000 1.051 331 V CA 0.989 63.340 62.300 0.085 0.000 1.036 331 V CB -0.570 31.367 31.823 0.190 0.000 0.654 331 V HN 0.183 nan 8.190 nan 0.000 0.451 332 L N 0.951 122.095 121.223 -0.132 0.000 2.012 332 L HA -0.178 4.166 4.340 0.007 0.000 0.210 332 L C 2.213 179.013 176.870 -0.116 0.000 1.073 332 L CA 2.077 56.665 54.840 -0.419 0.000 0.748 332 L CB -0.964 40.651 42.059 -0.739 0.000 0.891 332 L HN 0.318 nan 8.230 nan 0.000 0.431 333 N N -1.104 117.539 118.700 -0.095 0.000 2.142 333 N HA -0.136 4.608 4.740 0.007 0.000 0.186 333 N C 1.739 177.188 175.510 -0.101 0.000 1.023 333 N CA 1.801 54.803 53.050 -0.079 0.000 0.852 333 N CB -0.606 37.842 38.487 -0.065 0.000 0.998 333 N HN 0.410 nan 8.380 nan 0.000 0.424 334 T N 1.745 116.253 114.554 -0.078 0.000 2.708 334 T HA -0.043 4.311 4.350 0.007 0.000 0.266 334 T C 1.873 176.497 174.700 -0.127 0.000 1.037 334 T CA 0.905 62.956 62.100 -0.082 0.000 1.146 334 T CB -0.058 68.784 68.868 -0.043 0.000 0.865 334 T HN 0.114 nan 8.240 nan 0.000 0.435 335 M N 1.086 120.616 119.600 -0.116 0.000 2.279 335 M HA 0.096 4.581 4.480 0.007 0.000 0.264 335 M C 2.706 178.662 176.300 -0.573 0.000 1.062 335 M CA 0.765 55.959 55.300 -0.177 0.000 1.099 335 M CB -1.466 31.162 32.600 0.047 0.000 1.394 335 M HN 0.295 nan 8.290 nan 0.000 0.426 336 A N 0.338 122.716 122.820 -0.737 0.000 2.024 336 A HA -0.173 4.151 4.320 0.007 0.000 0.220 336 A C 2.262 179.531 177.584 -0.525 0.000 1.164 336 A CA 1.368 52.823 52.037 -0.969 0.000 0.643 336 A CB -0.620 18.089 19.000 -0.486 0.000 0.806 336 A HN 0.499 nan 8.150 nan 0.000 0.451 337 R N -0.293 120.012 120.500 -0.325 0.000 2.237 337 R HA -0.075 4.270 4.340 0.007 0.000 0.219 337 R C 2.211 178.402 176.300 -0.181 0.000 1.080 337 R CA 1.444 57.419 56.100 -0.209 0.000 0.995 337 R CB -0.683 29.532 30.300 -0.142 0.000 0.875 337 R HN 0.779 nan 8.270 nan 0.000 0.462 338 T N -0.485 113.944 114.554 -0.208 0.000 2.803 338 T HA -0.116 4.238 4.350 0.007 0.000 0.269 338 T C 1.866 176.502 174.700 -0.106 0.000 1.052 338 T CA 1.007 63.025 62.100 -0.137 0.000 1.136 338 T CB -0.251 68.551 68.868 -0.110 0.000 0.864 338 T HN 0.167 nan 8.240 nan 0.000 0.467 339 L N 0.327 121.473 121.223 -0.129 0.000 2.093 339 L HA -0.003 4.341 4.340 0.007 0.000 0.208 339 L C 3.202 180.113 176.870 0.068 0.000 1.085 339 L CA 1.203 56.062 54.840 0.032 0.000 0.755 339 L CB -0.605 41.378 42.059 -0.126 0.000 0.904 339 L HN 0.209 nan 8.230 nan 0.000 0.435 340 E N 0.375 120.539 120.200 -0.059 0.000 2.038 340 E HA -0.181 4.173 4.350 0.007 0.000 0.195 340 E C 2.367 178.946 176.600 -0.034 0.000 1.000 340 E CA 1.680 58.050 56.400 -0.050 0.000 0.803 340 E CB -0.231 29.416 29.700 -0.087 0.000 0.750 340 E HN 0.367 nan 8.360 nan 0.000 0.448 341 S N 0.755 116.418 115.700 -0.063 0.000 2.383 341 S HA -0.088 4.386 4.470 0.007 0.000 0.227 341 S C 2.032 176.565 174.600 -0.111 0.000 1.026 341 S CA 1.024 59.180 58.200 -0.073 0.000 0.981 341 S CB -0.080 63.078 63.200 -0.072 0.000 0.818 341 S HN 0.389 nan 8.310 nan 0.000 0.472 342 A N 0.090 122.817 122.820 -0.156 0.000 1.970 342 A HA 0.176 4.500 4.320 0.007 0.000 0.216 342 A C 1.681 178.997 177.584 -0.446 0.000 1.170 342 A CA 0.939 52.774 52.037 -0.338 0.000 0.645 342 A CB -0.423 18.314 19.000 -0.438 0.000 0.816 342 A HN 0.471 nan 8.150 nan 0.000 0.447 343 F N -1.707 118.184 119.950 -0.098 0.000 2.453 343 F HA 0.053 4.585 4.527 0.007 0.000 0.284 343 F C 2.375 178.129 175.800 -0.076 0.000 1.065 343 F CA 0.625 58.576 58.000 -0.082 0.000 1.411 343 F CB -0.362 38.585 39.000 -0.088 0.000 1.131 343 F HN 0.175 nan 8.300 nan 0.000 0.582 344 c N -0.077 118.579 118.600 0.093 0.000 2.495 344 c HA 0.493 5.067 4.570 0.007 0.000 0.275 344 c C 1.553 175.640 174.090 -0.005 0.000 1.392 344 c CA 0.454 56.800 56.329 0.028 0.000 1.766 344 c CB -1.317 41.192 42.510 -0.002 0.000 1.933 344 c HN 0.753 nan 8.230 nan 0.000 0.519 345 G N 0.668 109.451 108.800 -0.028 0.000 2.645 345 G HA2 -0.211 3.754 3.960 0.007 0.000 0.239 345 G HA3 -0.211 3.754 3.960 0.007 0.000 0.239 345 G C -0.585 174.297 174.900 -0.030 0.000 1.331 345 G CA -0.604 44.473 45.100 -0.038 0.000 0.890 345 G HN 0.506 nan 8.290 nan 0.000 0.572 346 K N 1.399 121.784 120.400 -0.025 0.000 2.382 346 K HA 0.376 4.700 4.320 0.007 0.000 0.275 346 K C -1.598 174.990 176.600 -0.020 0.000 1.009 346 K CA -0.497 55.777 56.287 -0.021 0.000 0.970 346 K CB 0.261 32.752 32.500 -0.015 0.000 0.934 346 K HN 0.394 nan 8.250 nan 0.000 0.479 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.088 63.100 -0.021 0.000 0.800 347 P CB 0.000 31.686 31.700 -0.024 0.000 0.726