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 1hb0_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILRNNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.117 176.094 0.039 0.000 1.182 16 V CA 0.000 62.320 62.300 0.033 0.000 1.235 16 V CB 0.000 31.827 31.823 0.006 0.000 1.184 17 V N 3.085 123.026 119.914 0.045 0.000 2.465 17 V HA 0.733 4.853 4.120 -0.001 0.000 0.279 17 V C 1.326 177.449 176.094 0.048 0.000 1.045 17 V CA 0.770 63.096 62.300 0.044 0.000 0.938 17 V CB 1.140 32.989 31.823 0.042 0.000 0.986 17 V HN 1.618 nan 8.190 nan 0.000 0.467 18 G N 3.399 112.227 108.800 0.047 0.000 2.198 18 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.260 18 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.260 18 G C 0.443 175.383 174.900 0.067 0.000 1.025 18 G CA 0.153 45.285 45.100 0.053 0.000 0.769 18 G HN 1.323 nan 8.290 nan 0.000 0.507 19 G N -1.252 107.585 108.800 0.062 0.000 2.568 19 G HA2 0.934 4.894 3.960 -0.001 0.000 0.293 19 G HA3 0.934 4.894 3.960 -0.001 0.000 0.293 19 G C 0.160 175.102 174.900 0.070 0.000 1.347 19 G CA 0.563 45.708 45.100 0.076 0.000 1.039 19 G HN 1.406 nan 8.290 nan 0.000 0.523 20 T N -2.825 111.775 114.554 0.077 0.000 2.883 20 T HA 0.549 4.898 4.350 -0.001 0.000 0.296 20 T C -0.605 174.127 174.700 0.053 0.000 1.117 20 T CA -0.718 61.422 62.100 0.066 0.000 1.006 20 T CB 2.244 71.161 68.868 0.082 0.000 1.191 20 T HN 0.551 nan 8.240 nan 0.000 0.508 21 E N 0.540 120.770 120.200 0.050 0.000 2.376 21 E HA 0.464 4.813 4.350 -0.001 0.000 0.266 21 E C 0.086 176.741 176.600 0.090 0.000 1.009 21 E CA -0.632 55.801 56.400 0.055 0.000 0.902 21 E CB 0.492 30.237 29.700 0.075 0.000 0.972 21 E HN 0.854 nan 8.360 nan 0.000 0.439 22 A N 4.450 127.342 122.820 0.121 0.000 2.340 22 A HA 0.109 4.429 4.320 -0.001 0.000 0.268 22 A C 0.019 177.707 177.584 0.174 0.000 1.100 22 A CA -0.413 51.729 52.037 0.176 0.000 0.803 22 A CB 0.789 19.971 19.000 0.304 0.000 1.043 22 A HN 0.803 nan 8.150 nan 0.000 0.488 23 Q N 0.815 120.620 119.800 0.008 0.000 2.364 23 Q HA 0.105 4.445 4.340 -0.001 0.000 0.267 23 Q C 1.248 177.182 176.000 -0.110 0.000 0.999 23 Q CA -0.158 55.600 55.803 -0.074 0.000 0.886 23 Q CB 0.524 29.167 28.738 -0.159 0.000 1.243 23 Q HN 0.816 nan 8.270 nan 0.000 0.415 24 R N 2.265 122.619 120.500 -0.244 0.000 2.178 24 R HA -0.258 4.082 4.340 -0.001 0.000 0.257 24 R C 0.621 176.912 176.300 -0.014 0.000 1.163 24 R CA 2.379 58.318 56.100 -0.268 0.000 0.981 24 R CB -0.056 30.126 30.300 -0.197 0.000 0.878 24 R HN 0.772 nan 8.270 nan 0.000 0.454 25 N N -1.205 117.407 118.700 -0.147 0.000 2.275 25 N HA 0.063 4.803 4.740 -0.001 0.000 0.236 25 N C 0.145 175.439 175.510 -0.360 0.000 1.154 25 N CA -0.084 52.801 53.050 -0.275 0.000 0.866 25 N CB 0.864 39.092 38.487 -0.432 0.000 1.093 25 N HN -0.045 nan 8.380 nan 0.000 0.515 26 S N -0.563 114.862 115.700 -0.458 0.000 2.425 26 S HA 0.083 4.553 4.470 -0.001 0.000 0.225 26 S C -0.370 173.519 174.600 -1.185 0.000 1.024 26 S CA 0.427 58.057 58.200 -0.951 0.000 0.951 26 S CB -0.150 62.294 63.200 -1.261 0.000 0.796 26 S HN 0.623 nan 8.310 nan 0.000 0.498 27 W N 1.859 123.031 121.300 -0.213 0.000 1.890 27 W HA 0.382 5.041 4.660 -0.001 0.000 0.293 27 W C -2.258 174.228 176.519 -0.055 0.000 0.895 27 W CA -1.589 55.621 57.345 -0.224 0.000 1.968 27 W CB 0.297 29.574 29.460 -0.305 0.000 2.198 27 W HN 0.022 nan 8.180 nan 0.000 0.401 28 P HA -0.185 nan 4.420 nan 0.000 0.228 28 P C 1.337 178.729 177.300 0.153 0.000 1.151 28 P CA 1.640 64.802 63.100 0.103 0.000 0.770 28 P CB 0.222 31.925 31.700 0.005 0.000 0.786 29 S N -2.160 113.658 115.700 0.196 0.000 2.548 29 S HA 0.026 4.496 4.470 -0.001 0.000 0.215 29 S C 1.054 175.786 174.600 0.219 0.000 0.976 29 S CA -0.371 57.947 58.200 0.196 0.000 0.908 29 S CB -0.622 62.702 63.200 0.207 0.000 0.781 29 S HN 0.074 nan 8.310 nan 0.000 0.519 30 Q N 1.882 121.840 119.800 0.263 0.000 2.313 30 Q HA 0.522 4.862 4.340 -0.001 0.000 0.266 30 Q C -0.445 175.736 176.000 0.302 0.000 0.989 30 Q CA -0.329 55.630 55.803 0.261 0.000 0.890 30 Q CB 0.440 29.312 28.738 0.222 0.000 1.200 30 Q HN 0.614 nan 8.270 nan 0.000 0.396 31 I N -0.337 120.416 120.570 0.305 0.000 3.002 31 I HA 0.665 4.835 4.170 -0.001 0.000 0.310 31 I C -0.796 175.535 176.117 0.356 0.000 1.087 31 I CA -0.807 60.656 61.300 0.272 0.000 1.017 31 I CB 2.438 40.521 38.000 0.139 0.000 1.226 31 I HN 0.444 nan 8.210 nan 0.000 0.443 32 S N 3.461 119.252 115.700 0.153 0.000 2.438 32 S HA 0.636 5.105 4.470 -0.001 0.000 0.316 32 S C -0.859 173.747 174.600 0.010 0.000 1.084 32 S CA -0.544 57.702 58.200 0.076 0.000 1.107 32 S CB 0.446 63.452 63.200 -0.325 0.000 0.981 32 S HN 0.703 nan 8.310 nan 0.000 0.466 33 L N 6.430 127.645 121.223 -0.014 0.000 2.260 33 L HA 0.503 4.843 4.340 -0.001 0.000 0.289 33 L C -0.399 176.424 176.870 -0.079 0.000 1.057 33 L CA 0.485 55.299 54.840 -0.043 0.000 0.811 33 L CB 0.782 42.821 42.059 -0.033 0.000 1.184 33 L HN 0.725 nan 8.230 nan 0.000 0.429 34 Q N 4.409 124.215 119.800 0.010 0.000 2.387 34 Q HA 0.490 4.829 4.340 -0.001 0.000 0.273 34 Q C -1.395 174.790 176.000 0.308 0.000 1.089 34 Q CA -0.767 55.089 55.803 0.087 0.000 0.824 34 Q CB 2.262 31.051 28.738 0.084 0.000 1.367 34 Q HN 0.668 nan 8.270 nan 0.000 0.443 35 Y N -2.334 118.126 120.300 0.267 0.000 2.772 35 Y HA 0.474 5.023 4.550 -0.001 0.000 0.324 35 Y C 0.649 176.617 175.900 0.113 0.000 1.169 35 Y CA -1.411 56.830 58.100 0.234 0.000 1.198 35 Y CB 0.336 38.846 38.460 0.083 0.000 1.402 35 Y HN 0.505 nan 8.280 nan 0.000 0.577 36 S N 0.863 116.474 115.700 -0.148 0.000 2.951 36 S HA 0.058 4.527 4.470 -0.001 0.000 0.246 36 S C -0.189 174.316 174.600 -0.157 0.000 0.999 36 S CA 0.734 58.848 58.200 -0.143 0.000 1.051 36 S CB -1.945 61.207 63.200 -0.079 0.000 0.815 36 S HN 0.694 nan 8.310 nan 0.000 0.540 37 S N -0.778 114.776 115.700 -0.242 0.000 2.607 37 S HA 0.729 5.198 4.470 -0.001 0.000 0.273 37 S C -1.448 172.940 174.600 -0.354 0.000 1.148 37 S CA -1.249 56.838 58.200 -0.188 0.000 0.833 37 S CB 0.748 63.898 63.200 -0.084 0.000 1.130 37 S HN 0.359 nan 8.310 nan 0.000 0.470 38 W N 0.422 121.650 121.300 -0.121 0.000 2.627 38 W HA 0.779 5.440 4.660 0.001 0.000 0.339 38 W C -0.022 176.354 176.519 -0.238 0.000 1.058 38 W CA -0.471 56.770 57.345 -0.173 0.000 1.223 38 W CB 2.014 31.407 29.460 -0.113 0.000 1.389 38 W HN 1.017 nan 8.180 nan 0.000 0.541 39 A N 1.609 124.304 122.820 -0.208 0.000 2.356 39 A HA 0.463 4.783 4.320 -0.001 0.000 0.310 39 A C -1.464 175.983 177.584 -0.229 0.000 1.075 39 A CA -0.820 51.036 52.037 -0.300 0.000 0.746 39 A CB 0.567 19.232 19.000 -0.559 0.000 1.221 39 A HN 0.768 nan 8.150 nan 0.000 0.443 40 H N 1.019 120.013 119.070 -0.127 0.000 2.848 40 H HA 0.412 4.967 4.556 -0.001 0.000 0.341 40 H C 0.881 176.248 175.328 0.065 0.000 1.060 40 H CA 1.635 57.652 56.048 -0.053 0.000 1.444 40 H CB 1.209 30.913 29.762 -0.096 0.000 1.446 40 H HN 0.577 nan 8.280 nan 0.000 0.583 41 T N 2.688 117.001 114.554 -0.400 0.000 3.010 41 T HA 0.249 4.598 4.350 -0.001 0.000 0.252 41 T C -0.432 174.126 174.700 -0.237 0.000 0.963 41 T CA 0.503 62.554 62.100 -0.081 0.000 0.952 41 T CB 0.143 69.156 68.868 0.242 0.000 1.182 41 T HN 0.617 nan 8.240 nan 0.000 0.495 42 c N 0.079 118.386 118.600 -0.488 0.000 3.318 42 c HA 0.817 5.386 4.570 -0.001 0.000 0.322 42 c C 0.673 174.727 174.090 -0.060 0.000 1.398 42 c CA -0.947 55.270 56.329 -0.186 0.000 1.339 42 c CB 1.254 43.700 42.510 -0.107 0.000 1.668 42 c HN 0.569 nan 8.230 nan 0.000 0.462 43 G N -0.366 108.526 108.800 0.153 0.000 2.552 43 G HA2 0.818 4.778 3.960 -0.001 0.000 0.318 43 G HA3 0.818 4.778 3.960 -0.001 0.000 0.318 43 G C -0.371 174.612 174.900 0.139 0.000 1.240 43 G CA 0.151 45.415 45.100 0.274 0.000 1.002 43 G HN 1.398 nan 8.290 nan 0.000 0.493 44 G N -2.106 106.788 108.800 0.156 0.000 2.550 44 G HA2 0.551 4.510 3.960 -0.001 0.000 0.293 44 G HA3 0.551 4.510 3.960 -0.001 0.000 0.293 44 G C -1.424 173.545 174.900 0.115 0.000 1.402 44 G CA -0.377 44.783 45.100 0.100 0.000 0.784 44 G HN 0.703 nan 8.290 nan 0.000 0.482 45 T N 0.660 115.272 114.554 0.096 0.000 2.841 45 T HA 0.454 4.803 4.350 -0.001 0.000 0.285 45 T C -0.674 174.095 174.700 0.115 0.000 0.991 45 T CA -0.353 61.812 62.100 0.107 0.000 0.966 45 T CB 1.659 70.572 68.868 0.075 0.000 0.962 45 T HN 0.563 nan 8.240 nan 0.000 0.438 46 L N 5.569 126.867 121.223 0.124 0.000 2.361 46 L HA 0.438 4.777 4.340 -0.001 0.000 0.278 46 L C 0.846 177.786 176.870 0.118 0.000 1.113 46 L CA 0.238 55.150 54.840 0.120 0.000 0.849 46 L CB -0.030 42.094 42.059 0.109 0.000 1.155 46 L HN 0.789 nan 8.230 nan 0.000 0.452 47 I N 0.692 121.339 120.570 0.129 0.000 4.323 47 I HA 0.432 4.602 4.170 -0.001 0.000 0.328 47 I C 0.338 176.519 176.117 0.106 0.000 1.310 47 I CA -0.221 61.140 61.300 0.101 0.000 1.186 47 I CB 0.065 38.109 38.000 0.075 0.000 1.130 47 I HN 0.401 nan 8.210 nan 0.000 0.411 48 R N 1.178 121.776 120.500 0.165 0.000 2.739 48 R HA 0.367 4.706 4.340 -0.001 0.000 0.271 48 R C 0.079 176.474 176.300 0.158 0.000 1.010 48 R CA -0.572 55.638 56.100 0.183 0.000 0.897 48 R CB 1.299 31.796 30.300 0.327 0.000 1.236 48 R HN 0.079 nan 8.270 nan 0.000 0.466 49 Q N 0.808 120.678 119.800 0.116 0.000 2.297 49 Q HA -0.143 4.197 4.340 -0.001 0.000 0.208 49 Q C 0.556 176.579 176.000 0.039 0.000 0.981 49 Q CA 1.562 57.406 55.803 0.068 0.000 0.876 49 Q CB 0.166 28.933 28.738 0.049 0.000 0.921 49 Q HN 0.422 nan 8.270 nan 0.000 0.446 50 N N -2.029 116.700 118.700 0.048 0.000 2.377 50 N HA 0.043 4.783 4.740 -0.001 0.000 0.259 50 N C -1.426 173.924 175.510 -0.267 0.000 1.332 50 N CA -0.159 52.822 53.050 -0.115 0.000 0.877 50 N CB -0.042 38.331 38.487 -0.189 0.000 1.299 50 N HN 0.040 nan 8.380 nan 0.000 0.501 51 W N 0.248 121.548 121.300 0.000 0.000 3.097 51 W HA 0.603 5.263 4.660 -0.001 0.000 0.335 51 W C -0.983 175.543 176.519 0.012 0.000 1.114 51 W CA -0.741 56.604 57.345 -0.000 0.000 1.231 51 W CB 2.026 31.478 29.460 -0.012 0.000 1.388 51 W HN -0.303 nan 8.180 nan 0.000 0.485 52 V N 4.569 124.655 119.914 0.286 0.000 2.604 52 V HA 0.457 4.577 4.120 -0.001 0.000 0.305 52 V C -0.244 175.963 176.094 0.190 0.000 1.043 52 V CA -1.123 61.287 62.300 0.185 0.000 0.888 52 V CB 1.882 33.772 31.823 0.111 0.000 0.995 52 V HN 0.606 nan 8.190 nan 0.000 0.429 53 M N 4.234 123.918 119.600 0.140 0.000 2.238 53 M HA 0.638 5.118 4.480 -0.001 0.000 0.350 53 M C -0.392 175.950 176.300 0.070 0.000 1.138 53 M CA 0.413 55.783 55.300 0.116 0.000 1.040 53 M CB 1.419 34.075 32.600 0.094 0.000 1.639 53 M HN 0.846 nan 8.290 nan 0.000 0.451 54 T N 2.713 117.290 114.554 0.039 0.000 2.671 54 T HA 0.782 5.132 4.350 -0.001 0.000 0.300 54 T C -1.535 173.101 174.700 -0.106 0.000 1.238 54 T CA -0.432 61.653 62.100 -0.024 0.000 1.020 54 T CB 1.382 70.234 68.868 -0.026 0.000 1.503 54 T HN 0.822 nan 8.240 nan 0.000 0.497 55 A N 0.580 123.283 122.820 -0.196 0.000 2.327 55 A HA 0.723 5.042 4.320 -0.001 0.000 0.283 55 A C 1.507 178.825 177.584 -0.443 0.000 1.127 55 A CA 0.275 52.115 52.037 -0.328 0.000 0.810 55 A CB 0.227 18.995 19.000 -0.387 0.000 1.066 55 A HN 1.214 nan 8.150 nan 0.000 0.492 56 A N 1.209 123.657 122.820 -0.620 0.000 1.933 56 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 56 A C 1.818 178.999 177.584 -0.672 0.000 1.175 56 A CA 1.796 53.366 52.037 -0.778 0.000 0.628 56 A CB -1.046 17.103 19.000 -1.418 0.000 0.814 56 A HN 1.102 nan 8.150 nan 0.000 0.444 57 H N -1.577 117.071 119.070 -0.703 0.000 2.518 57 H HA -0.093 4.462 4.556 -0.001 0.000 0.289 57 H C 1.875 177.176 175.328 -0.046 0.000 1.051 57 H CA 1.422 57.389 56.048 -0.134 0.000 1.280 57 H CB -0.866 28.937 29.762 0.067 0.000 1.380 57 H HN 0.420 nan 8.280 nan 0.000 0.566 58 c N 1.429 119.722 118.600 -0.511 0.000 2.450 58 c HA -0.018 4.552 4.570 -0.001 0.000 0.279 58 c C 2.368 176.390 174.090 -0.113 0.000 1.335 58 c CA 0.858 57.001 56.329 -0.310 0.000 1.749 58 c CB -0.563 41.750 42.510 -0.328 0.000 1.963 58 c HN 0.657 nan 8.230 nan 0.000 0.501 59 V N -2.815 117.044 119.914 -0.091 0.000 3.043 59 V HA 0.290 4.409 4.120 -0.001 0.000 0.357 59 V C 0.754 176.872 176.094 0.039 0.000 1.372 59 V CA 0.413 62.705 62.300 -0.013 0.000 1.214 59 V CB -0.578 31.244 31.823 -0.001 0.000 1.224 59 V HN 0.213 nan 8.190 nan 0.000 0.507 60 D N 2.048 122.492 120.400 0.073 0.000 2.149 60 D HA 0.076 4.716 4.640 -0.001 0.000 0.201 60 D C 1.626 177.976 176.300 0.083 0.000 0.972 60 D CA 1.487 55.572 54.000 0.141 0.000 0.835 60 D CB 0.175 41.111 40.800 0.226 0.000 0.966 60 D HN 0.705 nan 8.370 nan 0.000 0.476 61 R N 1.643 122.165 120.500 0.036 0.000 2.694 61 R HA 0.099 4.439 4.340 -0.001 0.000 0.268 61 R C 0.507 176.808 176.300 0.002 0.000 1.061 61 R CA -0.027 56.071 56.100 -0.003 0.000 1.133 61 R CB -0.426 29.831 30.300 -0.071 0.000 1.020 61 R HN 0.022 nan 8.270 nan 0.000 0.475 62 E N 2.387 122.586 120.200 -0.003 0.000 2.261 62 E HA 0.176 4.525 4.350 -0.001 0.000 0.308 62 E C -0.426 176.174 176.600 -0.001 0.000 1.400 62 E CA 0.067 56.472 56.400 0.008 0.000 1.542 62 E CB -0.584 29.121 29.700 0.008 0.000 1.369 62 E HN 0.479 nan 8.360 nan 0.000 0.493 63 L N -0.258 120.967 121.223 0.002 0.000 2.304 63 L HA 0.455 4.795 4.340 -0.001 0.000 0.268 63 L C 0.827 177.740 176.870 0.073 0.000 1.010 63 L CA -0.875 53.976 54.840 0.018 0.000 0.813 63 L CB 1.416 43.465 42.059 -0.018 0.000 1.315 63 L HN -0.054 nan 8.230 nan 0.000 0.445 64 T N 0.280 114.896 114.554 0.102 0.000 2.862 64 T HA 0.698 5.048 4.350 -0.001 0.000 0.276 64 T C -0.511 174.365 174.700 0.293 0.000 0.974 64 T CA -0.539 61.653 62.100 0.152 0.000 0.966 64 T CB 1.280 70.209 68.868 0.101 0.000 1.072 64 T HN 0.734 nan 8.240 nan 0.000 0.538 65 R N -1.385 119.173 120.500 0.098 0.000 2.824 65 R HA 0.574 4.914 4.340 -0.001 0.000 0.267 65 R C -2.492 173.732 176.300 -0.126 0.000 1.035 65 R CA -0.870 55.133 56.100 -0.161 0.000 0.887 65 R CB 0.387 30.268 30.300 -0.698 0.000 1.262 65 R HN 0.388 nan 8.270 nan 0.000 0.487 66 V N 1.986 121.825 119.914 -0.125 0.000 2.513 66 V HA 0.583 4.703 4.120 -0.001 0.000 0.299 66 V C -0.656 175.348 176.094 -0.150 0.000 1.035 66 V CA -0.703 61.540 62.300 -0.095 0.000 0.889 66 V CB 1.972 33.763 31.823 -0.052 0.000 0.988 66 V HN 0.550 nan 8.190 nan 0.000 0.440 67 V N 5.565 125.380 119.914 -0.166 0.000 2.407 67 V HA 0.526 4.645 4.120 -0.001 0.000 0.291 67 V C -0.136 175.849 176.094 -0.182 0.000 1.018 67 V CA -0.579 61.544 62.300 -0.294 0.000 0.842 67 V CB 1.729 33.322 31.823 -0.383 0.000 0.996 67 V HN 0.731 nan 8.190 nan 0.000 0.426 68 V N 1.621 121.431 119.914 -0.174 0.000 2.975 68 V HA 0.998 5.118 4.120 -0.001 0.000 0.318 68 V C 1.056 177.118 176.094 -0.053 0.000 1.077 68 V CA 0.064 62.338 62.300 -0.044 0.000 1.000 68 V CB 1.174 32.992 31.823 -0.009 0.000 1.066 68 V HN 1.503 nan 8.190 nan 0.000 0.452 69 G N 0.819 109.658 108.800 0.067 0.000 2.179 69 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.257 69 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.257 69 G C 0.012 174.949 174.900 0.061 0.000 1.010 69 G CA 0.722 45.876 45.100 0.091 0.000 0.736 69 G HN 1.397 nan 8.290 nan 0.000 0.513 70 E N -0.921 119.347 120.200 0.114 0.000 2.313 70 E HA 0.652 5.001 4.350 -0.001 0.000 0.272 70 E C 0.772 177.635 176.600 0.439 0.000 1.038 70 E CA -0.516 55.959 56.400 0.125 0.000 0.863 70 E CB 0.828 30.474 29.700 -0.089 0.000 1.060 70 E HN 0.416 nan 8.360 nan 0.000 0.402 71 H N 2.318 121.546 119.070 0.264 0.000 2.006 71 H HA 0.325 4.880 4.556 -0.001 0.000 0.189 71 H C -0.625 174.943 175.328 0.401 0.000 0.887 71 H CA -0.013 56.254 56.048 0.366 0.000 0.958 71 H CB 0.470 30.345 29.762 0.189 0.000 1.163 71 H HN 0.399 nan 8.280 nan 0.000 0.364 72 N N 1.465 120.266 118.700 0.168 0.000 2.476 72 N HA 0.113 4.853 4.740 -0.001 0.000 0.257 72 N C 0.492 175.991 175.510 -0.018 0.000 0.970 72 N CA -0.101 52.990 53.050 0.068 0.000 0.938 72 N CB 1.163 39.706 38.487 0.094 0.000 1.144 72 N HN 0.399 nan 8.380 nan 0.000 0.500 73 L N 2.837 123.987 121.223 -0.123 0.000 2.353 73 L HA -0.087 4.252 4.340 -0.001 0.000 0.220 73 L C 0.548 177.367 176.870 -0.085 0.000 1.133 73 L CA 1.039 55.749 54.840 -0.217 0.000 0.798 73 L CB -0.138 41.722 42.059 -0.332 0.000 0.922 73 L HN 0.497 nan 8.230 nan 0.000 0.445 74 N N -0.967 117.714 118.700 -0.031 0.000 2.184 74 N HA 0.051 4.791 4.740 -0.001 0.000 0.206 74 N C -0.311 175.205 175.510 0.010 0.000 1.151 74 N CA -0.175 52.871 53.050 -0.006 0.000 0.878 74 N CB 0.624 39.113 38.487 0.002 0.000 1.014 74 N HN 0.386 nan 8.380 nan 0.000 0.512 75 Q N -0.681 119.130 119.800 0.018 0.000 2.391 75 Q HA 0.319 4.659 4.340 -0.001 0.000 0.279 75 Q C -1.575 174.445 176.000 0.034 0.000 1.028 75 Q CA -1.076 54.743 55.803 0.027 0.000 0.836 75 Q CB 0.915 29.671 28.738 0.031 0.000 1.414 75 Q HN -0.099 nan 8.270 nan 0.000 0.397 76 N N 1.313 120.032 118.700 0.031 0.000 2.411 76 N HA 0.004 4.744 4.740 -0.001 0.000 0.265 76 N C -0.567 174.954 175.510 0.018 0.000 1.266 76 N CA 0.594 53.663 53.050 0.032 0.000 0.889 76 N CB 0.502 39.003 38.487 0.024 0.000 1.069 76 N HN 0.717 nan 8.380 nan 0.000 0.476 77 N N 2.220 120.924 118.700 0.006 0.000 2.325 77 N HA 0.182 4.921 4.740 -0.001 0.000 0.182 77 N C 0.716 176.173 175.510 -0.088 0.000 1.088 77 N CA 0.416 53.451 53.050 -0.025 0.000 0.879 77 N CB 0.458 38.940 38.487 -0.009 0.000 0.983 77 N HN 0.734 nan 8.380 nan 0.000 0.471 78 G N 0.574 109.334 108.800 -0.067 0.000 2.153 78 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.252 78 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.252 78 G C 0.742 175.553 174.900 -0.148 0.000 0.994 78 G CA 1.121 46.171 45.100 -0.083 0.000 0.698 78 G HN 0.476 nan 8.290 nan 0.000 0.521 79 T N -3.187 111.253 114.554 -0.190 0.000 3.130 79 T HA 0.453 4.803 4.350 -0.001 0.000 0.288 79 T C 0.329 174.929 174.700 -0.166 0.000 0.936 79 T CA 0.557 62.501 62.100 -0.260 0.000 0.897 79 T CB 0.843 69.345 68.868 -0.611 0.000 1.178 79 T HN 0.315 nan 8.240 nan 0.000 0.543 80 E N 1.916 122.022 120.200 -0.156 0.000 2.373 80 E HA 0.549 4.898 4.350 -0.001 0.000 0.263 80 E C -0.315 176.118 176.600 -0.279 0.000 1.073 80 E CA -0.120 56.113 56.400 -0.278 0.000 0.894 80 E CB 0.557 29.988 29.700 -0.449 0.000 1.008 80 E HN 0.421 nan 8.360 nan 0.000 0.420 81 Q N 1.443 121.003 119.800 -0.399 0.000 2.274 81 Q HA 0.323 4.663 4.340 -0.001 0.000 0.268 81 Q C -1.421 174.350 176.000 -0.382 0.000 1.015 81 Q CA -0.612 55.050 55.803 -0.235 0.000 0.775 81 Q CB 1.380 30.052 28.738 -0.110 0.000 1.256 81 Q HN 0.499 nan 8.270 nan 0.000 0.442 82 Y N 0.790 121.018 120.300 -0.120 0.000 2.328 82 Y HA 0.591 5.141 4.550 -0.001 0.000 0.337 82 Y C -0.127 175.674 175.900 -0.165 0.000 1.008 82 Y CA -0.907 57.083 58.100 -0.185 0.000 1.129 82 Y CB 1.592 39.901 38.460 -0.252 0.000 1.185 82 Y HN 0.336 nan 8.280 nan 0.000 0.476 83 V N 2.873 122.753 119.914 -0.057 0.000 2.808 83 V HA 0.844 4.963 4.120 -0.001 0.000 0.308 83 V C 0.034 176.075 176.094 -0.088 0.000 1.099 83 V CA -0.579 61.682 62.300 -0.064 0.000 0.920 83 V CB 1.806 33.592 31.823 -0.061 0.000 1.014 83 V HN 0.911 nan 8.190 nan 0.000 0.425 84 G N 3.921 112.682 108.800 -0.065 0.000 2.606 84 G HA2 0.477 4.436 3.960 -0.001 0.000 0.252 84 G HA3 0.477 4.436 3.960 -0.001 0.000 0.252 84 G C -0.589 174.286 174.900 -0.043 0.000 1.206 84 G CA -0.349 44.727 45.100 -0.041 0.000 0.861 84 G HN 0.928 nan 8.290 nan 0.000 0.561 85 V N 0.943 120.848 119.914 -0.015 0.000 2.383 85 V HA 0.172 4.291 4.120 -0.001 0.000 0.275 85 V C 1.112 177.185 176.094 -0.035 0.000 1.036 85 V CA -0.165 62.116 62.300 -0.032 0.000 0.889 85 V CB 1.115 32.940 31.823 0.004 0.000 0.985 85 V HN 1.005 nan 8.190 nan 0.000 0.459 86 Q N 4.327 124.076 119.800 -0.085 0.000 2.165 86 Q HA 0.125 4.465 4.340 -0.001 0.000 0.197 86 Q C 0.843 176.803 176.000 -0.066 0.000 0.952 86 Q CA 1.032 56.787 55.803 -0.080 0.000 0.848 86 Q CB 0.455 29.120 28.738 -0.122 0.000 0.931 86 Q HN 0.669 nan 8.270 nan 0.000 0.470 87 K N 0.151 120.494 120.400 -0.095 0.000 2.498 87 K HA 0.449 4.769 4.320 -0.001 0.000 0.254 87 K C -1.686 174.919 176.600 0.008 0.000 0.933 87 K CA -0.540 55.724 56.287 -0.038 0.000 0.806 87 K CB 1.586 34.060 32.500 -0.044 0.000 1.301 87 K HN 0.072 nan 8.250 nan 0.000 0.432 88 I N 4.133 124.741 120.570 0.065 0.000 2.411 88 I HA 0.250 4.420 4.170 -0.001 0.000 0.284 88 I C -0.867 175.343 176.117 0.155 0.000 1.012 88 I CA -1.087 60.277 61.300 0.107 0.000 1.119 88 I CB 1.912 39.963 38.000 0.085 0.000 1.261 88 I HN 0.230 nan 8.210 nan 0.000 0.448 89 V N 7.549 127.597 119.914 0.223 0.000 2.293 89 V HA 0.284 4.403 4.120 -0.001 0.000 0.275 89 V C 0.251 176.555 176.094 0.350 0.000 1.021 89 V CA -0.618 61.839 62.300 0.262 0.000 0.815 89 V CB 1.388 33.358 31.823 0.245 0.000 1.025 89 V HN 0.378 nan 8.190 nan 0.000 0.448 90 V N 3.898 123.983 119.914 0.284 0.000 2.686 90 V HA 0.252 4.371 4.120 -0.001 0.000 0.295 90 V C 0.619 176.903 176.094 0.318 0.000 1.057 90 V CA -0.681 61.768 62.300 0.249 0.000 1.012 90 V CB 1.302 33.245 31.823 0.199 0.000 1.006 90 V HN 0.813 nan 8.190 nan 0.000 0.477 91 H N 6.289 125.374 119.070 0.026 0.000 3.004 91 H HA 0.051 4.606 4.556 -0.001 0.000 0.316 91 H C -1.775 173.610 175.328 0.094 0.000 1.014 91 H CA -1.269 54.679 56.048 -0.167 0.000 1.454 91 H CB 1.560 30.977 29.762 -0.576 0.000 1.472 91 H HN 0.378 nan 8.280 nan 0.000 0.571 92 P HA -0.169 nan 4.420 nan 0.000 0.218 92 P C 0.645 178.151 177.300 0.342 0.000 1.146 92 P CA 1.521 64.705 63.100 0.139 0.000 0.820 92 P CB -0.105 31.579 31.700 -0.026 0.000 0.778 93 Y N -3.525 116.890 120.300 0.191 0.000 2.466 93 Y HA 0.036 4.586 4.550 -0.001 0.000 0.272 93 Y C 1.213 177.031 175.900 -0.137 0.000 1.169 93 Y CA -1.158 56.800 58.100 -0.237 0.000 1.285 93 Y CB 0.094 37.926 38.460 -1.048 0.000 1.078 93 Y HN 0.049 nan 8.280 nan 0.000 0.523 94 W N 2.989 124.354 121.300 0.108 0.000 2.223 94 W HA 0.016 4.675 4.660 -0.001 0.000 0.334 94 W C -0.911 175.640 176.519 0.052 0.000 1.334 94 W CA 0.201 57.606 57.345 0.100 0.000 1.246 94 W CB 0.664 30.186 29.460 0.104 0.000 1.184 94 W HN 0.078 nan 8.180 nan 0.000 0.563 95 N N 3.613 121.699 118.700 -1.022 0.000 2.504 95 N HA 0.144 4.884 4.740 -0.001 0.000 0.280 95 N C 0.468 175.115 175.510 -1.438 0.000 1.052 95 N CA -0.299 52.184 53.050 -0.945 0.000 0.887 95 N CB 1.514 39.706 38.487 -0.491 0.000 1.323 95 N HN 0.335 nan 8.380 nan 0.000 0.509 96 T N 0.798 114.700 114.554 -1.086 0.000 2.737 96 T HA -0.136 4.213 4.350 -0.001 0.000 0.269 96 T C 0.279 174.760 174.700 -0.364 0.000 1.040 96 T CA 1.446 63.214 62.100 -0.553 0.000 1.142 96 T CB -0.096 68.719 68.868 -0.088 0.000 0.861 96 T HN 0.557 nan 8.240 nan 0.000 0.456 97 D N 0.810 121.011 120.400 -0.330 0.000 2.324 97 D HA 0.180 4.820 4.640 -0.001 0.000 0.235 97 D C 0.472 176.625 176.300 -0.245 0.000 1.095 97 D CA 0.304 54.173 54.000 -0.219 0.000 0.871 97 D CB 0.169 40.872 40.800 -0.162 0.000 0.906 97 D HN 0.376 nan 8.370 nan 0.000 0.522 98 D N -1.713 118.471 120.400 -0.360 0.000 2.895 98 D HA 0.537 5.176 4.640 -0.001 0.000 0.320 98 D C 0.216 176.340 176.300 -0.292 0.000 1.249 98 D CA 0.260 54.086 54.000 -0.290 0.000 0.997 98 D CB 1.212 41.865 40.800 -0.244 0.000 1.430 98 D HN -0.139 nan 8.370 nan 0.000 0.558 99 A N -1.342 121.458 122.820 -0.033 0.000 3.608 99 A HA 0.281 4.600 4.320 -0.001 0.000 0.223 99 A C 1.473 179.099 177.584 0.070 0.000 0.836 99 A CA 1.350 53.409 52.037 0.037 0.000 1.868 99 A CB -2.225 16.802 19.000 0.045 0.000 0.811 99 A HN 2.009 nan 8.150 nan 0.000 0.690 100 G N -2.727 106.147 108.800 0.124 0.000 2.428 100 G HA2 0.274 4.233 3.960 -0.001 0.000 0.202 100 G HA3 0.274 4.233 3.960 -0.001 0.000 0.202 100 G C 0.412 175.460 174.900 0.246 0.000 1.247 100 G CA 0.581 45.715 45.100 0.056 0.000 1.020 100 G HN 1.889 nan 8.290 nan 0.000 0.529 101 Y N -1.115 119.255 120.300 0.117 0.000 4.409 101 Y HA -0.187 4.363 4.550 -0.001 0.000 0.228 101 Y C 0.926 176.772 175.900 -0.089 0.000 1.108 101 Y CA 1.103 59.154 58.100 -0.081 0.000 1.955 101 Y CB -1.385 37.049 38.460 -0.043 0.000 1.615 101 Y HN 0.692 nan 8.280 nan 0.000 0.665 102 D N 1.793 122.172 120.400 -0.035 0.000 2.545 102 D HA 0.419 5.059 4.640 -0.001 0.000 0.227 102 D C -0.122 175.908 176.300 -0.450 0.000 1.150 102 D CA 0.479 54.242 54.000 -0.396 0.000 1.046 102 D CB -0.339 40.354 40.800 -0.178 0.000 1.098 102 D HN 0.462 nan 8.370 nan 0.000 0.502 103 I N 0.746 121.018 120.570 -0.498 0.000 2.841 103 I HA 0.635 4.805 4.170 -0.001 0.000 0.298 103 I C -1.902 174.060 176.117 -0.258 0.000 1.304 103 I CA -0.591 60.464 61.300 -0.410 0.000 1.019 103 I CB 1.762 39.399 38.000 -0.605 0.000 1.282 103 I HN 0.224 nan 8.210 nan 0.000 0.432 104 A N 7.112 129.906 122.820 -0.043 0.000 2.572 104 A HA 0.803 5.123 4.320 -0.001 0.000 0.295 104 A C -2.114 175.629 177.584 0.266 0.000 1.072 104 A CA -0.547 51.587 52.037 0.162 0.000 0.691 104 A CB 1.799 20.814 19.000 0.026 0.000 1.291 104 A HN 0.611 nan 8.150 nan 0.000 0.404 105 L N 1.550 122.989 121.223 0.360 0.000 2.346 105 L HA 0.593 4.932 4.340 -0.001 0.000 0.276 105 L C -1.058 176.037 176.870 0.375 0.000 1.006 105 L CA -0.585 54.458 54.840 0.339 0.000 0.817 105 L CB 1.696 43.882 42.059 0.212 0.000 1.272 105 L HN 0.615 nan 8.230 nan 0.000 0.421 106 L N 3.479 124.902 121.223 0.332 0.000 2.325 106 L HA 0.548 4.887 4.340 -0.001 0.000 0.281 106 L C -0.138 176.686 176.870 -0.076 0.000 1.004 106 L CA -0.536 54.386 54.840 0.137 0.000 0.823 106 L CB 1.796 43.896 42.059 0.069 0.000 1.236 106 L HN 0.559 nan 8.230 nan 0.000 0.415 107 R N 3.745 123.982 120.500 -0.439 0.000 2.234 107 R HA 0.500 4.840 4.340 -0.001 0.000 0.324 107 R C -0.699 175.315 176.300 -0.477 0.000 1.054 107 R CA -0.522 54.982 56.100 -0.993 0.000 0.912 107 R CB 0.638 30.223 30.300 -1.192 0.000 1.030 107 R HN 0.600 nan 8.270 nan 0.000 0.455 108 L N 4.069 125.050 121.223 -0.404 0.000 2.397 108 L HA 0.181 4.520 4.340 -0.001 0.000 0.271 108 L C 1.630 178.382 176.870 -0.197 0.000 1.148 108 L CA -0.251 54.457 54.840 -0.220 0.000 0.825 108 L CB 1.105 43.072 42.059 -0.154 0.000 1.117 108 L HN 0.835 nan 8.230 nan 0.000 0.456 109 A N 2.631 125.375 122.820 -0.126 0.000 2.024 109 A HA -0.109 4.210 4.320 -0.001 0.000 0.220 109 A C 0.805 178.336 177.584 -0.089 0.000 1.164 109 A CA 1.340 53.319 52.037 -0.096 0.000 0.643 109 A CB -0.244 18.722 19.000 -0.057 0.000 0.806 109 A HN 0.812 nan 8.150 nan 0.000 0.451 110 Q N -1.415 118.334 119.800 -0.086 0.000 2.418 110 Q HA 0.487 4.827 4.340 -0.001 0.000 0.282 110 Q C -1.338 174.623 176.000 -0.066 0.000 1.044 110 Q CA -0.644 55.119 55.803 -0.067 0.000 0.813 110 Q CB 0.770 29.483 28.738 -0.042 0.000 1.428 110 Q HN 0.053 nan 8.270 nan 0.000 0.402 111 S N 1.043 116.713 115.700 -0.050 0.000 2.549 111 S HA 0.328 4.798 4.470 -0.001 0.000 0.279 111 S C 0.703 175.292 174.600 -0.019 0.000 1.321 111 S CA -0.492 57.689 58.200 -0.032 0.000 1.054 111 S CB 0.620 63.812 63.200 -0.013 0.000 0.899 111 S HN 0.505 nan 8.310 nan 0.000 0.497 112 V N 1.486 121.394 119.914 -0.011 0.000 2.904 112 V HA 0.570 4.690 4.120 -0.001 0.000 0.305 112 V C 0.318 176.417 176.094 0.008 0.000 1.067 112 V CA -0.737 61.560 62.300 -0.005 0.000 1.044 112 V CB 0.900 32.720 31.823 -0.006 0.000 1.050 112 V HN 0.703 nan 8.190 nan 0.000 0.475 113 T N 4.649 119.209 114.554 0.009 0.000 2.817 113 T HA 0.531 4.881 4.350 -0.001 0.000 0.293 113 T C -0.048 174.669 174.700 0.028 0.000 0.964 113 T CA -0.175 61.935 62.100 0.017 0.000 1.085 113 T CB 0.484 69.362 68.868 0.016 0.000 0.921 113 T HN 0.577 nan 8.240 nan 0.000 0.502 114 L N 4.729 125.969 121.223 0.029 0.000 2.326 114 L HA 0.519 4.859 4.340 -0.001 0.000 0.278 114 L C 0.475 177.365 176.870 0.033 0.000 1.092 114 L CA -0.599 54.261 54.840 0.034 0.000 0.810 114 L CB 0.476 42.552 42.059 0.028 0.000 1.153 114 L HN 0.810 nan 8.230 nan 0.000 0.439 115 N N -0.858 117.865 118.700 0.039 0.000 3.449 115 N HA 0.067 4.806 4.740 -0.001 0.000 0.312 115 N C 0.159 175.659 175.510 -0.016 0.000 1.557 115 N CA -0.342 52.728 53.050 0.034 0.000 0.864 115 N CB 0.576 39.117 38.487 0.091 0.000 1.799 115 N HN 0.220 nan 8.380 nan 0.000 0.554 116 S N -1.827 113.820 115.700 -0.089 0.000 2.419 116 S HA -0.122 4.348 4.470 -0.001 0.000 0.235 116 S C 0.372 174.690 174.600 -0.470 0.000 1.019 116 S CA 1.247 59.250 58.200 -0.328 0.000 0.982 116 S CB -0.548 62.341 63.200 -0.519 0.000 0.789 116 S HN 0.510 nan 8.310 nan 0.000 0.490 117 Y N 0.050 120.340 120.300 -0.018 0.000 2.449 117 Y HA 0.461 5.011 4.550 -0.001 0.000 0.254 117 Y C 0.008 175.921 175.900 0.021 0.000 1.140 117 Y CA -0.386 57.712 58.100 -0.002 0.000 1.272 117 Y CB 0.697 39.156 38.460 -0.001 0.000 1.114 117 Y HN 0.014 nan 8.280 nan 0.000 0.525 118 V N 2.020 122.009 119.914 0.123 0.000 2.398 118 V HA 0.382 4.501 4.120 -0.001 0.000 0.282 118 V C -0.724 175.407 176.094 0.061 0.000 1.014 118 V CA -0.737 61.620 62.300 0.095 0.000 0.838 118 V CB 1.117 32.990 31.823 0.082 0.000 1.018 118 V HN 0.006 nan 8.190 nan 0.000 0.432 119 Q N 3.139 122.978 119.800 0.064 0.000 2.451 119 Q HA 0.620 4.959 4.340 -0.001 0.000 0.281 119 Q C -0.846 175.199 176.000 0.076 0.000 1.099 119 Q CA -0.806 55.029 55.803 0.053 0.000 0.806 119 Q CB 3.362 32.118 28.738 0.030 0.000 1.419 119 Q HN 0.588 nan 8.270 nan 0.000 0.427 120 L N 1.083 122.347 121.223 0.069 0.000 2.410 120 L HA 0.319 4.659 4.340 -0.001 0.000 0.273 120 L C 1.053 177.977 176.870 0.091 0.000 1.152 120 L CA -0.323 54.565 54.840 0.079 0.000 0.855 120 L CB 0.280 42.378 42.059 0.065 0.000 1.129 120 L HN 0.646 nan 8.230 nan 0.000 0.463 121 G N 2.823 111.688 108.800 0.108 0.000 2.441 121 G HA2 0.329 4.288 3.960 -0.001 0.000 0.243 121 G HA3 0.329 4.288 3.960 -0.001 0.000 0.243 121 G C -0.195 174.765 174.900 0.100 0.000 1.281 121 G CA -0.472 44.705 45.100 0.128 0.000 0.854 121 G HN 0.360 nan 8.290 nan 0.000 0.560 122 V N 3.477 123.462 119.914 0.118 0.000 2.432 122 V HA 0.223 4.343 4.120 -0.001 0.000 0.271 122 V C 0.577 176.704 176.094 0.055 0.000 1.046 122 V CA -0.171 62.180 62.300 0.086 0.000 0.945 122 V CB 0.625 32.514 31.823 0.109 0.000 0.992 122 V HN 0.447 nan 8.190 nan 0.000 0.471 123 L N 7.604 128.834 121.223 0.012 0.000 2.334 123 L HA 0.575 4.915 4.340 -0.001 0.000 0.275 123 L C -1.869 174.950 176.870 -0.086 0.000 1.036 123 L CA -1.715 53.100 54.840 -0.042 0.000 0.807 123 L CB 1.865 43.908 42.059 -0.026 0.000 1.231 123 L HN 0.447 nan 8.230 nan 0.000 0.438 124 P HA 0.237 nan 4.420 nan 0.000 0.276 124 P C -0.464 176.774 177.300 -0.104 0.000 1.252 124 P CA -0.520 62.451 63.100 -0.216 0.000 0.802 124 P CB 0.526 31.882 31.700 -0.573 0.000 1.035 125 R N 0.729 121.197 120.500 -0.054 0.000 2.643 125 R HA 0.459 4.799 4.340 -0.001 0.000 0.270 125 R C 0.855 177.139 176.300 -0.026 0.000 1.061 125 R CA 0.162 56.246 56.100 -0.026 0.000 1.107 125 R CB -1.154 29.142 30.300 -0.008 0.000 0.999 125 R HN 0.769 nan 8.270 nan 0.000 0.460 126 A N 0.500 123.309 122.820 -0.017 0.000 2.540 126 A HA 0.468 4.787 4.320 -0.001 0.000 0.239 126 A C 1.863 179.438 177.584 -0.015 0.000 1.061 126 A CA 1.014 53.043 52.037 -0.014 0.000 0.758 126 A CB -0.468 18.526 19.000 -0.010 0.000 0.991 126 A HN 2.568 nan 8.150 nan 0.000 0.502 127 G N 1.860 110.648 108.800 -0.019 0.000 2.225 127 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.254 127 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.254 127 G C 0.514 175.412 174.900 -0.003 0.000 0.988 127 G CA 0.488 45.576 45.100 -0.020 0.000 0.625 127 G HN 1.337 nan 8.290 nan 0.000 0.527 128 T N 2.736 117.298 114.554 0.014 0.000 2.871 128 T HA 0.457 4.806 4.350 -0.001 0.000 0.296 128 T C 0.427 175.174 174.700 0.079 0.000 0.998 128 T CA 0.462 62.594 62.100 0.053 0.000 1.162 128 T CB 1.067 69.988 68.868 0.089 0.000 0.947 128 T HN 0.293 nan 8.240 nan 0.000 0.536 129 I N 3.695 124.297 120.570 0.054 0.000 2.509 129 I HA 0.375 4.545 4.170 -0.001 0.000 0.293 129 I C 0.173 176.296 176.117 0.009 0.000 1.020 129 I CA -0.906 60.415 61.300 0.035 0.000 1.088 129 I CB 1.703 39.707 38.000 0.007 0.000 1.267 129 I HN 0.494 nan 8.210 nan 0.000 0.430 130 L N 4.558 125.761 121.223 -0.033 0.000 2.350 130 L HA 0.481 4.821 4.340 -0.001 0.000 0.275 130 L C 1.144 177.976 176.870 -0.064 0.000 1.099 130 L CA -0.483 54.299 54.840 -0.097 0.000 0.808 130 L CB 0.392 42.331 42.059 -0.201 0.000 1.149 130 L HN 0.819 nan 8.230 nan 0.000 0.442 131 R N 1.866 122.329 120.500 -0.062 0.000 2.738 131 R HA 0.052 4.392 4.340 -0.001 0.000 0.268 131 R C 0.028 176.297 176.300 -0.052 0.000 1.062 131 R CA -0.317 55.757 56.100 -0.044 0.000 1.158 131 R CB -0.354 29.923 30.300 -0.038 0.000 1.046 131 R HN 0.773 nan 8.270 nan 0.000 0.493 132 N N 0.652 119.327 118.700 -0.040 0.000 2.407 132 N HA -0.060 4.680 4.740 -0.001 0.000 0.250 132 N C -0.027 175.453 175.510 -0.049 0.000 1.236 132 N CA 1.170 54.192 53.050 -0.046 0.000 0.879 132 N CB 0.340 38.803 38.487 -0.041 0.000 1.088 132 N HN 0.869 nan 8.380 nan 0.000 0.450 133 N N 0.323 118.987 118.700 -0.060 0.000 2.747 133 N HA -0.210 4.530 4.740 -0.001 0.000 0.249 133 N C -1.395 174.068 175.510 -0.078 0.000 1.107 133 N CA 0.870 53.882 53.050 -0.063 0.000 0.707 133 N CB -1.225 37.244 38.487 -0.030 0.000 1.054 133 N HN 0.439 nan 8.380 nan 0.000 0.555 134 S N 1.049 116.684 115.700 -0.107 0.000 2.565 134 S HA 0.330 4.800 4.470 -0.001 0.000 0.276 134 S C -2.229 172.276 174.600 -0.159 0.000 1.326 134 S CA -0.750 57.380 58.200 -0.118 0.000 1.045 134 S CB 1.158 64.267 63.200 -0.152 0.000 0.918 134 S HN 0.188 nan 8.310 nan 0.000 0.505 135 P HA 0.283 nan 4.420 nan 0.000 0.276 135 P C -0.972 176.283 177.300 -0.074 0.000 1.253 135 P CA -0.163 62.897 63.100 -0.066 0.000 0.766 135 P CB -0.048 31.775 31.700 0.205 0.000 0.845 136 c N 3.797 122.232 118.600 -0.276 0.000 3.090 136 c HA 0.566 5.135 4.570 -0.001 0.000 0.305 136 c C -0.851 173.113 174.090 -0.210 0.000 1.292 136 c CA -0.496 55.772 56.329 -0.101 0.000 1.482 136 c CB 1.453 43.835 42.510 -0.213 0.000 1.897 136 c HN 0.511 nan 8.230 nan 0.000 0.469 137 Y N 0.887 121.219 120.300 0.053 0.000 2.391 137 Y HA 0.658 5.207 4.550 -0.001 0.000 0.341 137 Y C 0.024 175.814 175.900 -0.182 0.000 0.965 137 Y CA -0.490 57.588 58.100 -0.037 0.000 1.067 137 Y CB 1.393 39.795 38.460 -0.096 0.000 1.199 137 Y HN 0.667 nan 8.280 nan 0.000 0.450 138 I N 3.572 124.145 120.570 0.004 0.000 2.488 138 I HA 0.597 4.767 4.170 -0.001 0.000 0.299 138 I C -0.519 175.523 176.117 -0.125 0.000 0.984 138 I CA -0.152 61.121 61.300 -0.045 0.000 1.250 138 I CB 1.127 39.188 38.000 0.101 0.000 1.389 138 I HN 0.779 nan 8.210 nan 0.000 0.488 139 T N 2.573 117.012 114.554 -0.191 0.000 2.903 139 T HA 0.930 5.279 4.350 -0.001 0.000 0.299 139 T C -0.426 174.141 174.700 -0.221 0.000 1.093 139 T CA -0.478 61.442 62.100 -0.301 0.000 1.002 139 T CB 1.843 70.375 68.868 -0.559 0.000 1.127 139 T HN 1.116 nan 8.240 nan 0.000 0.488 140 G N -0.151 108.445 108.800 -0.340 0.000 2.321 140 G HA2 0.340 4.299 3.960 -0.001 0.000 0.298 140 G HA3 0.340 4.299 3.960 -0.001 0.000 0.298 140 G C -1.098 173.571 174.900 -0.385 0.000 1.385 140 G CA -0.844 44.082 45.100 -0.291 0.000 0.856 140 G HN 0.683 nan 8.290 nan 0.000 0.584 141 W N 1.111 122.362 121.300 -0.083 0.000 3.239 141 W HA 0.365 5.024 4.660 -0.000 0.000 0.368 141 W C 1.252 177.699 176.519 -0.120 0.000 1.154 141 W CA -0.079 57.136 57.345 -0.217 0.000 1.860 141 W CB 0.704 29.819 29.460 -0.575 0.000 1.094 141 W HN 0.842 nan 8.180 nan 0.000 0.643 142 G N 1.118 110.022 108.800 0.172 0.000 2.716 142 G HA2 0.214 4.174 3.960 -0.001 0.000 0.251 142 G HA3 0.214 4.174 3.960 -0.001 0.000 0.251 142 G C 0.184 175.155 174.900 0.119 0.000 1.224 142 G CA -0.635 44.572 45.100 0.179 0.000 0.891 142 G HN -0.028 nan 8.290 nan 0.000 0.561 143 L N -0.099 121.195 121.223 0.118 0.000 2.593 143 L HA -0.003 4.337 4.340 -0.001 0.000 0.287 143 L C 2.017 178.928 176.870 0.068 0.000 1.243 143 L CA 0.558 55.452 54.840 0.090 0.000 0.890 143 L CB 0.297 42.408 42.059 0.086 0.000 1.134 143 L HN 0.790 nan 8.230 nan 0.000 0.502 144 T N -0.471 114.118 114.554 0.058 0.000 3.107 144 T HA 0.206 4.556 4.350 -0.001 0.000 0.249 144 T C 0.763 175.489 174.700 0.044 0.000 1.096 144 T CA -0.008 62.120 62.100 0.046 0.000 1.012 144 T CB 0.232 69.125 68.868 0.041 0.000 0.977 144 T HN 0.618 nan 8.240 nan 0.000 0.527 148 N N 0.544 119.272 118.700 0.048 0.000 2.725 148 N HA -0.159 4.581 4.740 -0.001 0.000 0.249 148 N C 0.572 176.110 175.510 0.047 0.000 1.103 148 N CA 1.494 54.572 53.050 0.047 0.000 0.707 148 N CB -0.851 37.658 38.487 0.038 0.000 1.043 148 N HN 0.914 nan 8.380 nan 0.000 0.553 149 G N -0.252 108.579 108.800 0.051 0.000 2.882 149 G HA2 0.519 4.478 3.960 -0.001 0.000 0.164 149 G HA3 0.519 4.478 3.960 -0.001 0.000 0.164 149 G C 0.018 174.953 174.900 0.058 0.000 1.429 149 G CA 0.015 45.145 45.100 0.050 0.000 1.059 149 G HN 0.327 nan 8.290 nan 0.000 0.581 150 Q N -1.013 118.823 119.800 0.059 0.000 2.433 150 Q HA 0.605 4.945 4.340 -0.001 0.000 0.279 150 Q C -0.788 175.257 176.000 0.075 0.000 1.105 150 Q CA -0.896 54.948 55.803 0.067 0.000 0.815 150 Q CB 1.814 30.586 28.738 0.056 0.000 1.403 150 Q HN 0.370 nan 8.270 nan 0.000 0.435 151 L N 1.266 122.542 121.223 0.089 0.000 2.516 151 L HA 0.235 4.574 4.340 -0.001 0.000 0.288 151 L C 0.363 177.281 176.870 0.081 0.000 1.246 151 L CA -0.058 54.841 54.840 0.098 0.000 0.844 151 L CB 0.102 42.222 42.059 0.102 0.000 1.106 151 L HN 0.827 nan 8.230 nan 0.000 0.509 152 A N 2.165 125.041 122.820 0.095 0.000 2.354 152 A HA 0.240 4.560 4.320 -0.001 0.000 0.269 152 A C 0.746 178.412 177.584 0.136 0.000 1.109 152 A CA -0.409 51.681 52.037 0.089 0.000 0.800 152 A CB 0.802 19.834 19.000 0.052 0.000 1.045 152 A HN 0.892 nan 8.150 nan 0.000 0.489 153 Q N 0.226 120.082 119.800 0.093 0.000 2.137 153 Q HA -0.031 4.309 4.340 -0.001 0.000 0.198 153 Q C 0.544 176.628 176.000 0.140 0.000 0.960 153 Q CA 1.560 57.413 55.803 0.083 0.000 0.847 153 Q CB -0.115 28.650 28.738 0.046 0.000 0.915 153 Q HN 0.926 nan 8.270 nan 0.000 0.448 154 T N -1.452 113.155 114.554 0.088 0.000 2.888 154 T HA 0.438 4.788 4.350 -0.001 0.000 0.284 154 T C -0.219 174.378 174.700 -0.172 0.000 1.017 154 T CA -0.971 61.097 62.100 -0.054 0.000 1.022 154 T CB 1.652 70.423 68.868 -0.162 0.000 1.013 154 T HN -0.000 nan 8.240 nan 0.000 0.465 155 L N 2.717 123.681 121.223 -0.432 0.000 2.578 155 L HA 0.175 4.515 4.340 -0.001 0.000 0.279 155 L C 0.067 176.702 176.870 -0.392 0.000 1.227 155 L CA 0.960 55.312 54.840 -0.814 0.000 0.900 155 L CB -0.133 41.538 42.059 -0.647 0.000 1.144 155 L HN 0.652 nan 8.230 nan 0.000 0.496 156 Q N 4.453 124.024 119.800 -0.380 0.000 2.297 156 Q HA 0.497 4.836 4.340 -0.001 0.000 0.268 156 Q C -1.108 174.806 176.000 -0.145 0.000 1.045 156 Q CA -0.612 55.092 55.803 -0.165 0.000 0.861 156 Q CB 2.080 30.754 28.738 -0.107 0.000 1.344 156 Q HN 0.757 nan 8.270 nan 0.000 0.452 157 Q N -0.916 118.868 119.800 -0.028 0.000 2.379 157 Q HA 0.872 5.212 4.340 -0.001 0.000 0.278 157 Q C -1.780 174.311 176.000 0.151 0.000 1.068 157 Q CA -1.102 54.708 55.803 0.011 0.000 0.816 157 Q CB 2.242 31.014 28.738 0.056 0.000 1.387 157 Q HN 0.536 nan 8.270 nan 0.000 0.413 158 A N 1.892 124.840 122.820 0.212 0.000 2.455 158 A HA 0.489 4.809 4.320 -0.001 0.000 0.300 158 A C -2.095 175.621 177.584 0.221 0.000 1.040 158 A CA -0.634 51.538 52.037 0.224 0.000 0.697 158 A CB 1.280 20.350 19.000 0.117 0.000 1.265 158 A HN 0.707 nan 8.150 nan 0.000 0.407 159 Y N 3.097 123.375 120.300 -0.037 0.000 2.531 159 Y HA 0.525 5.075 4.550 -0.001 0.000 0.347 159 Y C -0.690 175.096 175.900 -0.190 0.000 1.024 159 Y CA -0.347 57.505 58.100 -0.413 0.000 1.306 159 Y CB 0.306 38.535 38.460 -0.386 0.000 1.149 159 Y HN 0.481 nan 8.280 nan 0.000 0.527 160 L N 10.069 130.999 121.223 -0.488 0.000 2.401 160 L HA 0.391 4.730 4.340 -0.001 0.000 0.263 160 L C -2.522 174.070 176.870 -0.463 0.000 1.004 160 L CA -2.085 52.555 54.840 -0.334 0.000 0.881 160 L CB 1.406 43.405 42.059 -0.101 0.000 1.219 160 L HN 0.512 nan 8.230 nan 0.000 0.441 161 P HA 0.071 nan 4.420 nan 0.000 0.271 161 P C 0.189 177.365 177.300 -0.207 0.000 1.218 161 P CA -0.116 62.738 63.100 -0.410 0.000 0.780 161 P CB 0.684 32.199 31.700 -0.309 0.000 0.901 162 T N -0.728 113.721 114.554 -0.176 0.000 2.802 162 T HA 0.298 4.648 4.350 -0.001 0.000 0.305 162 T C -0.079 174.586 174.700 -0.059 0.000 1.053 162 T CA -0.413 61.624 62.100 -0.104 0.000 1.058 162 T CB 0.149 68.947 68.868 -0.117 0.000 0.988 162 T HN 0.080 nan 8.240 nan 0.000 0.539 163 V N 3.122 123.021 119.914 -0.025 0.000 2.419 163 V HA 0.284 4.403 4.120 -0.001 0.000 0.287 163 V C -0.184 175.884 176.094 -0.042 0.000 1.017 163 V CA -1.170 61.104 62.300 -0.043 0.000 0.844 163 V CB 0.855 32.666 31.823 -0.020 0.000 1.011 163 V HN 1.166 nan 8.190 nan 0.000 0.429 164 D N 2.650 123.019 120.400 -0.050 0.000 2.406 164 D HA -0.149 4.491 4.640 -0.001 0.000 0.234 164 D C 1.065 177.374 176.300 0.015 0.000 1.196 164 D CA 0.031 54.027 54.000 -0.006 0.000 0.881 164 D CB 0.681 41.476 40.800 -0.009 0.000 1.205 164 D HN 0.469 nan 8.370 nan 0.000 0.453 165 Y N 1.468 121.740 120.300 -0.047 0.000 2.151 165 Y HA -0.275 4.275 4.550 -0.001 0.000 0.284 165 Y C 2.466 178.341 175.900 -0.041 0.000 1.166 165 Y CA 2.594 60.675 58.100 -0.032 0.000 1.163 165 Y CB -0.790 37.658 38.460 -0.019 0.000 0.974 165 Y HN 0.529 nan 8.280 nan 0.000 0.511 166 A N 0.392 123.148 122.820 -0.107 0.000 1.873 166 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 166 A C 2.372 179.805 177.584 -0.251 0.000 1.193 166 A CA 2.332 54.254 52.037 -0.191 0.000 0.629 166 A CB -1.169 17.790 19.000 -0.068 0.000 0.826 166 A HN 0.572 nan 8.150 nan 0.000 0.447 167 I N -1.392 119.027 120.570 -0.251 0.000 2.286 167 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 167 I C 2.652 178.428 176.117 -0.568 0.000 1.104 167 I CA 1.013 62.073 61.300 -0.401 0.000 1.397 167 I CB -0.418 37.319 38.000 -0.439 0.000 1.072 167 I HN 0.522 nan 8.210 nan 0.000 0.417 168 c N 1.037 119.409 118.600 -0.380 0.000 2.440 168 c HA -0.070 4.499 4.570 -0.001 0.000 0.278 168 c C 2.522 176.597 174.090 -0.024 0.000 1.295 168 c CA 1.171 57.405 56.329 -0.158 0.000 1.738 168 c CB -1.014 41.511 42.510 0.025 0.000 1.987 168 c HN 0.575 nan 8.230 nan 0.000 0.492 169 S N 0.116 115.666 115.700 -0.251 0.000 3.811 169 S HA 0.154 4.624 4.470 -0.001 0.000 0.205 169 S C 0.993 175.518 174.600 -0.125 0.000 1.445 169 S CA 0.865 58.914 58.200 -0.251 0.000 1.097 169 S CB -0.223 62.507 63.200 -0.783 0.000 1.350 169 S HN 0.729 nan 8.310 nan 0.000 0.471 170 S N 0.138 115.890 115.700 0.086 0.000 2.413 170 S HA -0.319 4.151 4.470 -0.001 0.000 0.299 170 S C 0.580 175.120 174.600 -0.099 0.000 1.395 170 S CA 2.286 60.494 58.200 0.012 0.000 1.381 170 S CB -0.926 62.306 63.200 0.054 0.000 1.679 170 S HN 0.857 nan 8.310 nan 0.000 0.753 171 Y N -1.940 118.315 120.300 -0.076 0.000 2.854 171 Y HA 0.415 4.965 4.550 -0.001 0.000 0.174 171 Y C 1.727 177.526 175.900 -0.168 0.000 0.895 171 Y CA 0.382 58.411 58.100 -0.118 0.000 1.392 171 Y CB -0.808 37.650 38.460 -0.004 0.000 1.071 171 Y HN 0.211 nan 8.280 nan 0.000 0.446 172 W N 0.316 121.743 121.300 0.211 0.000 3.114 172 W HA 0.351 5.011 4.660 -0.001 0.000 0.279 172 W C 1.264 177.837 176.519 0.090 0.000 1.277 172 W CA 0.915 58.341 57.345 0.135 0.000 1.630 172 W CB -0.112 29.443 29.460 0.158 0.000 1.087 172 W HN 0.647 nan 8.180 nan 0.000 0.637 173 G N 1.164 110.119 108.800 0.259 0.000 2.566 173 G HA2 -0.441 3.519 3.960 -0.001 0.000 0.280 173 G HA3 -0.441 3.519 3.960 -0.001 0.000 0.280 173 G C 1.102 176.086 174.900 0.140 0.000 1.225 173 G CA 1.035 46.223 45.100 0.147 0.000 0.966 173 G HN 0.406 nan 8.290 nan 0.000 0.560 174 S N -1.089 114.683 115.700 0.119 0.000 2.522 174 S HA 0.053 4.522 4.470 -0.001 0.000 0.227 174 S C 2.089 176.774 174.600 0.142 0.000 0.986 174 S CA 1.972 60.241 58.200 0.115 0.000 0.929 174 S CB -0.291 62.959 63.200 0.083 0.000 0.769 174 S HN 0.999 nan 8.310 nan 0.000 0.529 175 T N 2.134 116.803 114.554 0.190 0.000 2.759 175 T HA 0.012 4.362 4.350 -0.001 0.000 0.269 175 T C 0.780 175.571 174.700 0.152 0.000 1.042 175 T CA 0.959 63.166 62.100 0.178 0.000 1.140 175 T CB -0.346 68.729 68.868 0.345 0.000 0.864 175 T HN 0.282 nan 8.240 nan 0.000 0.455 176 V N 2.774 122.807 119.914 0.198 0.000 2.583 176 V HA 0.245 4.365 4.120 -0.001 0.000 0.287 176 V C 0.246 176.490 176.094 0.250 0.000 1.051 176 V CA -0.351 62.045 62.300 0.161 0.000 1.010 176 V CB 1.219 33.120 31.823 0.131 0.000 0.988 176 V HN 0.203 nan 8.190 nan 0.000 0.478 177 K N 3.079 123.592 120.400 0.189 0.000 2.211 177 K HA 0.339 4.659 4.320 -0.001 0.000 0.237 177 K C 0.795 177.386 176.600 -0.016 0.000 1.002 177 K CA -0.893 55.474 56.287 0.134 0.000 0.885 177 K CB 0.771 33.280 32.500 0.014 0.000 1.136 177 K HN 0.466 nan 8.250 nan 0.000 0.448 178 N N 0.392 118.900 118.700 -0.320 0.000 2.453 178 N HA -0.136 4.604 4.740 -0.001 0.000 0.183 178 N C 0.739 176.090 175.510 -0.264 0.000 1.041 178 N CA 1.135 53.843 53.050 -0.569 0.000 0.900 178 N CB 0.110 38.239 38.487 -0.596 0.000 0.961 178 N HN 0.501 nan 8.380 nan 0.000 0.443 179 S N -1.189 114.407 115.700 -0.173 0.000 2.710 179 S HA 0.249 4.718 4.470 -0.001 0.000 0.224 179 S C 0.353 174.950 174.600 -0.005 0.000 0.948 179 S CA -0.342 57.792 58.200 -0.111 0.000 0.949 179 S CB -0.341 62.754 63.200 -0.175 0.000 0.778 179 S HN 0.158 nan 8.310 nan 0.000 0.498 180 M N 0.901 120.494 119.600 -0.011 0.000 2.644 180 M HA 0.556 5.035 4.480 -0.001 0.000 0.304 180 M C -1.358 174.969 176.300 0.045 0.000 1.215 180 M CA -0.795 54.520 55.300 0.025 0.000 0.871 180 M CB 2.555 35.156 32.600 0.001 0.000 1.740 180 M HN -0.129 nan 8.290 nan 0.000 0.464 181 V N 0.839 120.798 119.914 0.076 0.000 2.555 181 V HA 0.456 4.576 4.120 -0.001 0.000 0.302 181 V C -0.868 175.322 176.094 0.161 0.000 1.038 181 V CA -0.714 61.641 62.300 0.091 0.000 0.887 181 V CB 1.821 33.672 31.823 0.047 0.000 0.991 181 V HN 0.962 nan 8.190 nan 0.000 0.434 182 c N 3.866 122.536 118.600 0.117 0.000 2.376 182 c HA 0.956 5.526 4.570 -0.001 0.000 0.335 182 c C 0.421 174.603 174.090 0.153 0.000 1.229 182 c CA -0.525 55.893 56.329 0.149 0.000 1.867 182 c CB 0.612 43.200 42.510 0.129 0.000 2.319 182 c HN 1.047 nan 8.230 nan 0.000 0.515 183 A N 2.488 125.454 122.820 0.243 0.000 2.517 183 A HA 0.891 5.211 4.320 -0.001 0.000 0.297 183 A C 0.056 177.730 177.584 0.150 0.000 1.050 183 A CA 0.515 52.637 52.037 0.140 0.000 0.694 183 A CB 0.861 19.893 19.000 0.054 0.000 1.277 183 A HN 2.402 nan 8.150 nan 0.000 0.400 184 G N 1.163 109.998 108.800 0.058 0.000 2.545 184 G HA2 0.430 4.390 3.960 -0.001 0.000 0.240 184 G HA3 0.430 4.390 3.960 -0.001 0.000 0.240 184 G C 1.411 176.366 174.900 0.092 0.000 1.172 184 G CA 1.415 46.549 45.100 0.056 0.000 0.949 184 G HN 2.858 nan 8.290 nan 0.000 0.574 185 G N -0.311 108.541 108.800 0.086 0.000 2.136 185 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.242 185 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.242 185 G C 0.731 175.642 174.900 0.018 0.000 0.989 185 G CA 1.434 46.572 45.100 0.063 0.000 0.682 185 G HN 2.274 nan 8.290 nan 0.000 0.522 186 D N -0.068 120.347 120.400 0.025 0.000 2.336 186 D HA 0.363 5.003 4.640 -0.001 0.000 0.229 186 D C 1.757 178.057 176.300 0.001 0.000 1.061 186 D CA 0.506 54.515 54.000 0.015 0.000 0.875 186 D CB -0.632 40.186 40.800 0.029 0.000 0.904 186 D HN 1.593 nan 8.370 nan 0.000 0.525 187 G N 0.908 109.703 108.800 -0.008 0.000 2.147 187 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.244 187 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.244 187 G C 0.185 175.087 174.900 0.003 0.000 1.005 187 G CA -0.081 45.011 45.100 -0.014 0.000 0.713 187 G HN 0.482 nan 8.290 nan 0.000 0.515 188 R N 0.162 120.688 120.500 0.043 0.000 2.465 188 R HA 0.209 4.548 4.340 -0.001 0.000 0.273 188 R C 0.881 177.212 176.300 0.053 0.000 0.952 188 R CA 1.668 57.799 56.100 0.052 0.000 1.103 188 R CB 0.029 30.367 30.300 0.063 0.000 0.861 188 R HN 1.346 nan 8.270 nan 0.000 0.425 189 S N -0.084 115.650 115.700 0.058 0.000 2.656 189 S HA 0.431 4.900 4.470 -0.001 0.000 0.265 189 S C -0.371 174.264 174.600 0.058 0.000 1.110 189 S CA -0.743 57.494 58.200 0.061 0.000 0.821 189 S CB 0.872 64.103 63.200 0.051 0.000 1.099 189 S HN 0.730 nan 8.310 nan 0.000 0.471 190 G N -0.728 108.097 108.800 0.041 0.000 2.547 190 G HA2 0.650 4.610 3.960 -0.001 0.000 0.291 190 G HA3 0.650 4.610 3.960 -0.001 0.000 0.291 190 G C -0.349 174.568 174.900 0.029 0.000 1.211 190 G CA -0.284 44.834 45.100 0.030 0.000 0.950 190 G HN 1.254 nan 8.290 nan 0.000 0.504 191 c N -1.839 116.790 118.600 0.049 0.000 3.320 191 c HA 0.509 5.079 4.570 -0.001 0.000 0.335 191 c C -0.762 173.385 174.090 0.096 0.000 1.430 191 c CA -0.728 55.641 56.329 0.067 0.000 1.271 191 c CB 1.194 43.746 42.510 0.070 0.000 1.609 191 c HN 0.802 nan 8.230 nan 0.000 0.457 192 Q N 0.828 120.693 119.800 0.108 0.000 2.304 192 Q HA 0.397 4.736 4.340 -0.001 0.000 0.315 192 Q C 1.026 177.130 176.000 0.174 0.000 1.075 192 Q CA 2.217 58.103 55.803 0.138 0.000 0.988 192 Q CB 0.051 28.865 28.738 0.127 0.000 1.146 192 Q HN 1.504 nan 8.270 nan 0.000 0.383 193 G N 2.423 111.348 108.800 0.209 0.000 2.259 193 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 193 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 193 G C 0.522 175.638 174.900 0.360 0.000 1.001 193 G CA 0.143 45.431 45.100 0.313 0.000 0.627 193 G HN 0.616 nan 8.290 nan 0.000 0.501 194 D N 1.126 121.661 120.400 0.225 0.000 2.305 194 D HA 0.183 4.823 4.640 -0.001 0.000 0.206 194 D C 1.430 177.812 176.300 0.138 0.000 0.974 194 D CA 0.811 54.919 54.000 0.179 0.000 0.871 194 D CB 0.030 40.894 40.800 0.107 0.000 0.947 194 D HN 0.388 nan 8.370 nan 0.000 0.516 195 S N -0.271 115.504 115.700 0.126 0.000 2.571 195 S HA 0.235 4.705 4.470 -0.001 0.000 0.298 195 S C 1.632 176.233 174.600 0.002 0.000 1.280 195 S CA 0.830 59.083 58.200 0.089 0.000 1.052 195 S CB 0.734 64.040 63.200 0.176 0.000 0.799 195 S HN 0.483 nan 8.310 nan 0.000 0.501 196 G N 1.931 110.710 108.800 -0.035 0.000 2.267 196 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 196 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 196 G C 0.485 175.396 174.900 0.018 0.000 0.998 196 G CA 0.164 45.230 45.100 -0.057 0.000 0.620 196 G HN 1.173 nan 8.290 nan 0.000 0.529 197 G N 0.882 109.719 108.800 0.062 0.000 2.651 197 G HA2 0.581 4.540 3.960 -0.001 0.000 0.260 197 G HA3 0.581 4.540 3.960 -0.001 0.000 0.260 197 G C -1.903 173.008 174.900 0.018 0.000 1.216 197 G CA -0.123 45.017 45.100 0.066 0.000 0.913 197 G HN 0.419 nan 8.290 nan 0.000 0.535 198 P HA 0.335 nan 4.420 nan 0.000 0.287 198 P C -1.178 175.863 177.300 -0.431 0.000 1.270 198 P CA -0.630 62.291 63.100 -0.298 0.000 0.844 198 P CB 2.096 33.482 31.700 -0.523 0.000 1.068 199 L N 3.580 124.515 121.223 -0.480 0.000 2.316 199 L HA 0.371 4.710 4.340 -0.001 0.000 0.280 199 L C -0.395 176.235 176.870 -0.400 0.000 1.006 199 L CA -0.448 54.060 54.840 -0.553 0.000 0.836 199 L CB 0.118 41.580 42.059 -0.995 0.000 1.221 199 L HN 0.340 nan 8.230 nan 0.000 0.418 200 H N 4.521 123.526 119.070 -0.108 0.000 2.652 200 H HA 0.351 4.906 4.556 -0.001 0.000 0.298 200 H C -0.716 174.792 175.328 0.300 0.000 1.076 200 H CA -0.436 55.693 56.048 0.135 0.000 1.360 200 H CB 0.904 30.721 29.762 0.091 0.000 1.421 200 H HN 0.590 nan 8.280 nan 0.000 0.464 201 c N 4.220 123.047 118.600 0.377 0.000 2.417 201 c HA 0.216 4.785 4.570 -0.001 0.000 0.324 201 c C 0.435 174.548 174.090 0.038 0.000 1.240 201 c CA -0.959 55.460 56.329 0.151 0.000 1.632 201 c CB 1.227 43.610 42.510 -0.212 0.000 2.241 201 c HN 0.646 nan 8.230 nan 0.000 0.499 202 L N 4.108 125.209 121.223 -0.205 0.000 2.315 202 L HA 0.641 4.981 4.340 -0.001 0.000 0.283 202 L C -0.559 176.180 176.870 -0.219 0.000 1.089 202 L CA 0.684 55.238 54.840 -0.476 0.000 0.833 202 L CB 0.385 42.111 42.059 -0.555 0.000 1.170 202 L HN 0.560 nan 8.230 nan 0.000 0.442 203 V N 5.285 125.114 119.914 -0.142 0.000 2.612 203 V HA 0.349 4.468 4.120 -0.001 0.000 0.301 203 V C 0.146 176.218 176.094 -0.036 0.000 1.059 203 V CA -0.915 61.349 62.300 -0.060 0.000 0.886 203 V CB 1.498 33.334 31.823 0.022 0.000 1.007 203 V HN 0.866 nan 8.190 nan 0.000 0.426 204 N N 3.562 122.241 118.700 -0.036 0.000 2.735 204 N HA -0.230 4.509 4.740 -0.001 0.000 0.248 204 N C 1.129 176.623 175.510 -0.027 0.000 1.083 204 N CA 0.761 53.798 53.050 -0.021 0.000 0.703 204 N CB -0.713 37.772 38.487 -0.003 0.000 1.005 204 N HN 1.508 nan 8.380 nan 0.000 0.550 205 G N -0.637 108.131 108.800 -0.054 0.000 2.212 205 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.266 205 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.266 205 G C -0.148 174.720 174.900 -0.053 0.000 0.978 205 G CA 0.793 45.862 45.100 -0.052 0.000 0.632 205 G HN 0.606 nan 8.290 nan 0.000 0.537 206 Q N -0.464 119.306 119.800 -0.051 0.000 2.337 206 Q HA 0.623 4.962 4.340 -0.001 0.000 0.266 206 Q C -0.891 175.107 176.000 -0.004 0.000 1.023 206 Q CA -1.012 54.797 55.803 0.010 0.000 0.829 206 Q CB 1.159 29.925 28.738 0.047 0.000 1.306 206 Q HN 0.266 nan 8.270 nan 0.000 0.449 207 Y N 0.945 121.327 120.300 0.137 0.000 2.309 207 Y HA 0.505 5.055 4.550 -0.001 0.000 0.327 207 Y C 0.237 176.269 175.900 0.221 0.000 1.172 207 Y CA 0.222 58.452 58.100 0.218 0.000 1.280 207 Y CB 1.632 40.265 38.460 0.289 0.000 1.234 207 Y HN 0.665 nan 8.280 nan 0.000 0.512 208 A N 2.017 125.078 122.820 0.402 0.000 2.475 208 A HA 0.638 4.958 4.320 -0.001 0.000 0.301 208 A C -1.509 176.248 177.584 0.289 0.000 1.059 208 A CA -0.788 51.418 52.037 0.282 0.000 0.710 208 A CB 1.018 20.115 19.000 0.161 0.000 1.288 208 A HN 0.459 nan 8.150 nan 0.000 0.408 209 V N 4.007 123.999 119.914 0.130 0.000 2.352 209 V HA 0.093 4.212 4.120 -0.001 0.000 0.253 209 V C 0.975 177.040 176.094 -0.048 0.000 1.083 209 V CA 0.212 62.522 62.300 0.017 0.000 0.993 209 V CB -0.789 31.021 31.823 -0.023 0.000 1.111 209 V HN 0.989 nan 8.190 nan 0.000 0.490 210 H N 3.048 122.070 119.070 -0.079 0.000 2.544 210 H HA 0.220 4.775 4.556 -0.001 0.000 0.269 210 H C 1.110 176.372 175.328 -0.111 0.000 0.970 210 H CA 0.759 56.760 56.048 -0.079 0.000 1.219 210 H CB 1.161 30.868 29.762 -0.091 0.000 1.421 210 H HN 0.676 nan 8.280 nan 0.000 0.555 211 G N 0.213 108.960 108.800 -0.088 0.000 2.619 211 G HA2 0.445 4.404 3.960 -0.001 0.000 0.296 211 G HA3 0.445 4.404 3.960 -0.001 0.000 0.296 211 G C -1.415 173.488 174.900 0.004 0.000 1.334 211 G CA -0.374 44.680 45.100 -0.077 0.000 0.934 211 G HN -0.015 nan 8.290 nan 0.000 0.476 212 V N 1.268 121.254 119.914 0.121 0.000 2.350 212 V HA 0.325 4.444 4.120 -0.001 0.000 0.285 212 V C 0.408 176.618 176.094 0.194 0.000 1.014 212 V CA -0.685 61.674 62.300 0.097 0.000 0.831 212 V CB 1.273 33.087 31.823 -0.014 0.000 1.000 212 V HN 0.831 nan 8.190 nan 0.000 0.433 213 T N 3.480 118.180 114.554 0.244 0.000 2.822 213 T HA 0.022 4.371 4.350 -0.001 0.000 0.288 213 T C 1.048 175.720 174.700 -0.046 0.000 0.991 213 T CA 0.981 63.088 62.100 0.013 0.000 1.176 213 T CB 0.829 69.714 68.868 0.029 0.000 0.951 213 T HN 0.821 nan 8.240 nan 0.000 0.526 214 S N 2.466 118.052 115.700 -0.190 0.000 2.979 214 S HA 0.479 4.948 4.470 -0.001 0.000 0.243 214 S C -0.103 174.534 174.600 0.062 0.000 1.036 214 S CA -0.367 57.850 58.200 0.028 0.000 0.846 214 S CB 0.216 63.438 63.200 0.037 0.000 0.806 214 S HN 0.686 nan 8.310 nan 0.000 0.568 215 F N 0.127 119.928 119.950 -0.249 0.000 2.711 215 F HA 0.736 5.263 4.527 -0.001 0.000 0.313 215 F C -0.141 175.559 175.800 -0.166 0.000 1.141 215 F CA -0.595 57.280 58.000 -0.209 0.000 0.941 215 F CB 1.203 40.073 39.000 -0.216 0.000 1.349 215 F HN 0.058 nan 8.300 nan 0.000 0.464 216 V N -0.718 119.337 119.914 0.236 0.000 5.598 216 V HA 0.587 4.707 4.120 -0.001 0.000 0.109 216 V C 0.805 177.234 176.094 0.559 0.000 0.868 216 V CA -0.368 62.117 62.300 0.308 0.000 1.370 216 V CB 0.474 32.387 31.823 0.150 0.000 2.450 216 V HN 0.844 nan 8.190 nan 0.000 0.366 217 R N -0.616 119.972 120.500 0.146 0.000 2.373 217 R HA 0.511 4.851 4.340 -0.001 0.000 0.221 217 R C 1.911 178.237 176.300 0.042 0.000 0.893 217 R CA 0.094 56.244 56.100 0.083 0.000 1.049 217 R CB 0.396 30.732 30.300 0.060 0.000 1.119 217 R HN 0.521 nan 8.270 nan 0.000 0.535 218 L N -0.199 121.036 121.223 0.019 0.000 2.313 218 L HA 0.132 4.472 4.340 -0.001 0.000 0.214 218 L C 0.933 177.806 176.870 0.005 0.000 1.119 218 L CA 0.541 55.377 54.840 -0.007 0.000 0.809 218 L CB 0.128 42.159 42.059 -0.046 0.000 0.933 218 L HN 0.251 nan 8.230 nan 0.000 0.449 219 G N -2.632 106.183 108.800 0.026 0.000 2.352 219 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.302 219 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.302 219 G C -0.710 174.219 174.900 0.050 0.000 1.370 219 G CA -0.590 44.529 45.100 0.033 0.000 0.918 219 G HN -0.206 nan 8.290 nan 0.000 0.610 220 c N 0.320 118.950 118.600 0.049 0.000 2.477 220 c HA 0.532 5.102 4.570 -0.001 0.000 0.321 220 c C 0.632 174.748 174.090 0.045 0.000 1.369 220 c CA 0.478 56.841 56.329 0.056 0.000 1.607 220 c CB -2.503 40.039 42.510 0.052 0.000 1.632 220 c HN 1.014 nan 8.230 nan 0.000 0.597 221 V N -0.665 119.238 119.914 -0.017 0.000 2.402 221 V HA -0.015 4.105 4.120 -0.001 0.000 0.262 221 V C -0.033 176.005 176.094 -0.094 0.000 1.828 221 V CA -0.603 61.659 62.300 -0.063 0.000 0.730 221 V CB -0.118 31.649 31.823 -0.094 0.000 1.288 221 V HN 0.296 nan 8.190 nan 0.000 0.484 222 T N 6.252 120.743 114.554 -0.105 0.000 2.871 222 T HA 0.273 4.622 4.350 -0.001 0.000 0.296 222 T C 1.001 175.559 174.700 -0.236 0.000 0.998 222 T CA 0.953 62.973 62.100 -0.132 0.000 1.162 222 T CB 0.006 68.805 68.868 -0.116 0.000 0.947 222 T HN 0.823 nan 8.240 nan 0.000 0.536 223 R N 0.686 121.017 120.500 -0.282 0.000 3.951 223 R HA -0.129 4.211 4.340 -0.001 0.000 0.352 223 R C -0.276 175.735 176.300 -0.481 0.000 1.178 223 R CA 0.662 56.418 56.100 -0.573 0.000 0.949 223 R CB -0.736 29.067 30.300 -0.829 0.000 1.452 223 R HN 0.399 nan 8.270 nan 0.000 0.540 224 K N 0.418 120.643 120.400 -0.293 0.000 3.022 224 K HA 0.239 4.558 4.320 -0.001 0.000 0.178 224 K C -2.392 174.261 176.600 0.088 0.000 1.089 224 K CA -1.636 54.417 56.287 -0.390 0.000 0.916 224 K CB 1.276 33.493 32.500 -0.473 0.000 1.159 224 K HN 0.105 nan 8.250 nan 0.000 0.592 225 P HA -0.058 nan 4.420 nan 0.000 0.269 225 P C -0.167 177.330 177.300 0.328 0.000 1.211 225 P CA 0.152 63.434 63.100 0.303 0.000 0.781 225 P CB 0.402 32.291 31.700 0.315 0.000 0.877 226 T N 1.160 115.783 114.554 0.115 0.000 2.916 226 T HA 0.190 4.539 4.350 -0.001 0.000 0.303 226 T C 0.325 174.759 174.700 -0.444 0.000 1.025 226 T CA -0.114 61.875 62.100 -0.185 0.000 1.142 226 T CB 0.049 68.763 68.868 -0.257 0.000 0.947 226 T HN 0.109 nan 8.240 nan 0.000 0.544 227 V N 4.503 123.888 119.914 -0.882 0.000 2.435 227 V HA 0.580 4.700 4.120 -0.001 0.000 0.290 227 V C -0.496 175.003 176.094 -0.990 0.000 1.030 227 V CA -0.741 60.970 62.300 -0.982 0.000 0.881 227 V CB 0.759 31.514 31.823 -1.780 0.000 0.983 227 V HN 0.747 nan 8.190 nan 0.000 0.445 228 F N 0.554 120.308 119.950 -0.328 0.000 2.561 228 F HA 0.498 5.025 4.527 -0.000 0.000 0.321 228 F C 0.723 176.440 175.800 -0.138 0.000 1.065 228 F CA -0.867 57.017 58.000 -0.194 0.000 0.934 228 F CB 1.766 40.690 39.000 -0.128 0.000 1.215 228 F HN 0.288 nan 8.300 nan 0.000 0.471 229 T N 1.670 116.270 114.554 0.076 0.000 2.834 229 T HA 0.120 4.469 4.350 -0.001 0.000 0.298 229 T C 0.163 174.907 174.700 0.074 0.000 0.966 229 T CA -0.335 61.772 62.100 0.013 0.000 1.141 229 T CB 0.219 69.004 68.868 -0.138 0.000 0.905 229 T HN 0.454 nan 8.240 nan 0.000 0.535 230 R N 3.837 124.409 120.500 0.121 0.000 2.291 230 R HA 0.179 4.519 4.340 -0.001 0.000 0.333 230 R C 1.054 177.467 176.300 0.189 0.000 1.082 230 R CA -0.267 55.908 56.100 0.124 0.000 0.948 230 R CB -0.124 30.227 30.300 0.085 0.000 1.009 230 R HN 0.520 nan 8.270 nan 0.000 0.460 231 V N 3.094 123.076 119.914 0.113 0.000 2.324 231 V HA -0.311 3.809 4.120 -0.001 0.000 0.250 231 V C 2.186 178.359 176.094 0.131 0.000 1.060 231 V CA 2.330 64.701 62.300 0.118 0.000 1.042 231 V CB -0.550 31.281 31.823 0.014 0.000 0.650 231 V HN 0.946 nan 8.190 nan 0.000 0.450 232 S N 0.789 116.516 115.700 0.046 0.000 2.500 232 S HA -0.036 4.433 4.470 -0.001 0.000 0.239 232 S C 1.801 176.409 174.600 0.014 0.000 0.989 232 S CA 1.102 59.309 58.200 0.011 0.000 0.951 232 S CB -0.343 62.849 63.200 -0.012 0.000 0.759 232 S HN 0.610 nan 8.310 nan 0.000 0.523 233 A N -0.185 122.648 122.820 0.022 0.000 2.178 233 A HA 0.362 4.682 4.320 -0.001 0.000 0.211 233 A C 1.013 178.405 177.584 -0.320 0.000 1.157 233 A CA 0.131 52.064 52.037 -0.175 0.000 0.780 233 A CB -0.360 18.465 19.000 -0.292 0.000 0.828 233 A HN 0.621 nan 8.150 nan 0.000 0.476 234 Y N -0.784 119.554 120.300 0.064 0.000 2.660 234 Y HA 0.268 4.817 4.550 -0.001 0.000 0.254 234 Y C 1.511 177.530 175.900 0.197 0.000 1.176 234 Y CA -0.958 57.248 58.100 0.177 0.000 1.195 234 Y CB 0.199 38.784 38.460 0.207 0.000 1.190 234 Y HN 0.127 nan 8.280 nan 0.000 0.535 235 I N -0.635 120.045 120.570 0.184 0.000 2.163 235 I HA -0.299 3.871 4.170 -0.001 0.000 0.243 235 I C 2.103 178.269 176.117 0.081 0.000 1.085 235 I CA 1.420 62.783 61.300 0.105 0.000 1.347 235 I CB -1.146 36.876 38.000 0.037 0.000 1.044 235 I HN 0.150 nan 8.210 nan 0.000 0.408 236 S N -0.301 115.449 115.700 0.083 0.000 2.368 236 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 236 S C 1.680 176.318 174.600 0.063 0.000 1.030 236 S CA 1.226 59.455 58.200 0.048 0.000 0.999 236 S CB -0.468 62.758 63.200 0.044 0.000 0.844 236 S HN 0.588 nan 8.310 nan 0.000 0.459 237 W N 2.371 123.692 121.300 0.035 0.000 2.335 237 W HA -0.120 4.540 4.660 -0.001 0.000 0.311 237 W C 1.703 178.221 176.519 -0.001 0.000 1.213 237 W CA 1.194 58.573 57.345 0.056 0.000 1.274 237 W CB -0.589 29.016 29.460 0.242 0.000 1.148 237 W HN 0.201 nan 8.180 nan 0.000 0.498 238 I N 0.952 121.500 120.570 -0.035 0.000 2.163 238 I HA -0.396 3.774 4.170 -0.001 0.000 0.243 238 I C 2.195 178.067 176.117 -0.409 0.000 1.085 238 I CA 1.652 62.770 61.300 -0.303 0.000 1.347 238 I CB -0.818 37.169 38.000 -0.021 0.000 1.044 238 I HN 0.053 nan 8.210 nan 0.000 0.408 239 N N 1.064 119.617 118.700 -0.245 0.000 2.120 239 N HA -0.164 4.575 4.740 -0.001 0.000 0.188 239 N C 1.509 176.846 175.510 -0.288 0.000 1.024 239 N CA 1.434 54.341 53.050 -0.238 0.000 0.852 239 N CB -0.713 37.693 38.487 -0.134 0.000 1.003 239 N HN 0.480 nan 8.380 nan 0.000 0.424 240 N N 0.173 118.698 118.700 -0.292 0.000 2.069 240 N HA -0.109 4.630 4.740 -0.001 0.000 0.191 240 N C 1.732 177.017 175.510 -0.374 0.000 1.031 240 N CA 1.057 53.938 53.050 -0.283 0.000 0.852 240 N CB 0.025 38.362 38.487 -0.250 0.000 1.018 240 N HN -0.040 nan 8.380 nan 0.000 0.423 241 V N 1.808 121.363 119.914 -0.598 0.000 2.295 241 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 241 V C 2.116 177.862 176.094 -0.581 0.000 1.049 241 V CA 1.514 63.438 62.300 -0.626 0.000 1.024 241 V CB -0.495 30.763 31.823 -0.941 0.000 0.648 241 V HN 0.318 nan 8.190 nan 0.000 0.447 242 I N 0.556 120.672 120.570 -0.757 0.000 2.286 242 I HA -0.207 3.962 4.170 -0.001 0.000 0.248 242 I C 2.503 178.441 176.117 -0.299 0.000 1.115 242 I CA 1.446 62.280 61.300 -0.778 0.000 1.392 242 I CB -0.523 36.997 38.000 -0.801 0.000 1.065 242 I HN 0.300 nan 8.210 nan 0.000 0.418 243 A N 0.212 122.885 122.820 -0.244 0.000 2.168 243 A HA -0.079 4.240 4.320 -0.001 0.000 0.215 243 A C 2.051 179.589 177.584 -0.077 0.000 1.152 243 A CA 1.503 53.464 52.037 -0.127 0.000 0.716 243 A CB -0.342 18.585 19.000 -0.123 0.000 0.794 243 A HN 0.507 nan 8.150 nan 0.000 0.465 244 S N -1.387 114.261 115.700 -0.088 0.000 2.701 244 S HA 0.289 4.758 4.470 -0.001 0.000 0.242 244 S C 0.194 174.810 174.600 0.026 0.000 1.025 244 S CA -0.722 57.457 58.200 -0.035 0.000 1.016 244 S CB 0.057 63.222 63.200 -0.058 0.000 0.977 244 S HN 0.409 nan 8.310 nan 0.000 0.546 245 N N 0.000 118.758 118.700 0.097 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.193 53.050 0.239 0.000 0.885 245 N CB 0.000 38.740 38.487 0.422 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667