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 2bd3_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP 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 0.000 176.122 176.094 0.046 0.000 1.182 16 V CA 0.000 62.325 62.300 0.042 0.000 1.235 16 V CB 0.000 31.834 31.823 0.019 0.000 1.184 17 V N 3.175 123.120 119.914 0.052 0.000 2.509 17 V HA 0.697 4.816 4.120 -0.001 0.000 0.284 17 V C 1.335 177.461 176.094 0.054 0.000 1.047 17 V CA 0.861 63.191 62.300 0.050 0.000 0.952 17 V CB 1.203 33.054 31.823 0.048 0.000 0.988 17 V HN 1.642 nan 8.190 nan 0.000 0.469 18 G N 3.498 112.329 108.800 0.052 0.000 2.249 18 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.273 18 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.273 18 G C 0.474 175.418 174.900 0.073 0.000 1.036 18 G CA 0.159 45.294 45.100 0.059 0.000 0.824 18 G HN 1.324 nan 8.290 nan 0.000 0.504 19 G N -1.129 107.711 108.800 0.067 0.000 2.537 19 G HA2 0.870 4.830 3.960 -0.001 0.000 0.297 19 G HA3 0.870 4.830 3.960 -0.001 0.000 0.297 19 G C 0.246 175.192 174.900 0.076 0.000 1.310 19 G CA 0.512 45.660 45.100 0.080 0.000 1.027 19 G HN 1.335 nan 8.290 nan 0.000 0.505 20 T N -2.566 112.039 114.554 0.086 0.000 2.916 20 T HA 0.536 4.886 4.350 -0.001 0.000 0.292 20 T C -0.438 174.297 174.700 0.059 0.000 1.055 20 T CA -0.746 61.398 62.100 0.073 0.000 1.009 20 T CB 2.278 71.199 68.868 0.088 0.000 1.118 20 T HN 0.546 nan 8.240 nan 0.000 0.497 21 E N 0.825 121.057 120.200 0.054 0.000 2.366 21 E HA 0.439 4.788 4.350 -0.001 0.000 0.266 21 E C 0.267 176.923 176.600 0.092 0.000 1.015 21 E CA -0.648 55.789 56.400 0.062 0.000 0.906 21 E CB 0.480 30.228 29.700 0.081 0.000 0.979 21 E HN 0.853 nan 8.360 nan 0.000 0.443 22 A N 3.633 126.527 122.820 0.123 0.000 2.445 22 A HA 0.045 4.365 4.320 -0.001 0.000 0.242 22 A C 0.157 177.825 177.584 0.140 0.000 1.075 22 A CA -0.307 51.827 52.037 0.163 0.000 0.777 22 A CB 1.035 20.203 19.000 0.279 0.000 1.013 22 A HN 0.646 nan 8.150 nan 0.000 0.493 23 Q N 0.542 120.332 119.800 -0.017 0.000 2.392 23 Q HA 0.089 4.429 4.340 -0.001 0.000 0.262 23 Q C 1.522 177.433 176.000 -0.148 0.000 1.003 23 Q CA 0.635 56.376 55.803 -0.103 0.000 0.888 23 Q CB 0.665 29.304 28.738 -0.165 0.000 1.260 23 Q HN 0.823 nan 8.270 nan 0.000 0.435 24 R N 1.283 121.614 120.500 -0.282 0.000 2.139 24 R HA -0.188 4.151 4.340 -0.001 0.000 0.243 24 R C 0.966 177.265 176.300 -0.001 0.000 1.145 24 R CA 2.188 58.113 56.100 -0.291 0.000 0.976 24 R CB 0.001 30.184 30.300 -0.195 0.000 0.866 24 R HN 0.835 nan 8.270 nan 0.000 0.449 25 N N -1.441 117.203 118.700 -0.094 0.000 2.234 25 N HA 0.057 4.796 4.740 -0.001 0.000 0.227 25 N C 0.445 175.780 175.510 -0.292 0.000 1.151 25 N CA -0.091 52.857 53.050 -0.169 0.000 0.865 25 N CB 0.683 39.002 38.487 -0.280 0.000 1.066 25 N HN -0.101 nan 8.380 nan 0.000 0.515 26 S N -0.363 115.092 115.700 -0.410 0.000 2.371 26 S HA 0.036 4.505 4.470 -0.001 0.000 0.224 26 S C -0.306 173.689 174.600 -1.008 0.000 1.029 26 S CA 0.729 58.402 58.200 -0.878 0.000 0.978 26 S CB -0.160 62.291 63.200 -1.250 0.000 0.833 26 S HN 0.626 nan 8.310 nan 0.000 0.466 27 W N 1.669 122.859 121.300 -0.183 0.000 1.890 27 W HA 0.380 5.040 4.660 -0.001 0.000 0.293 27 W C -2.286 174.217 176.519 -0.028 0.000 0.895 27 W CA -1.495 55.737 57.345 -0.187 0.000 1.968 27 W CB 0.487 29.790 29.460 -0.261 0.000 2.198 27 W HN 0.082 nan 8.180 nan 0.000 0.401 28 P HA -0.127 nan 4.420 nan 0.000 0.237 28 P C 1.374 178.773 177.300 0.165 0.000 1.178 28 P CA 1.283 64.460 63.100 0.127 0.000 0.766 28 P CB 0.282 32.001 31.700 0.031 0.000 0.876 29 S N -1.945 113.880 115.700 0.209 0.000 2.548 29 S HA 0.013 4.482 4.470 -0.001 0.000 0.215 29 S C 1.055 175.785 174.600 0.217 0.000 0.976 29 S CA -0.316 58.003 58.200 0.199 0.000 0.908 29 S CB -0.648 62.672 63.200 0.200 0.000 0.781 29 S HN 0.055 nan 8.310 nan 0.000 0.519 30 Q N 1.918 121.875 119.800 0.261 0.000 2.313 30 Q HA 0.489 4.828 4.340 -0.001 0.000 0.266 30 Q C -0.408 175.766 176.000 0.291 0.000 0.989 30 Q CA -0.322 55.632 55.803 0.252 0.000 0.890 30 Q CB 0.412 29.276 28.738 0.210 0.000 1.200 30 Q HN 0.613 nan 8.270 nan 0.000 0.396 31 I N -0.073 120.671 120.570 0.291 0.000 2.846 31 I HA 0.663 4.833 4.170 -0.001 0.000 0.307 31 I C -0.707 175.639 176.117 0.381 0.000 1.053 31 I CA -0.746 60.719 61.300 0.275 0.000 1.050 31 I CB 2.392 40.477 38.000 0.142 0.000 1.239 31 I HN 0.459 nan 8.210 nan 0.000 0.439 32 S N 3.932 119.750 115.700 0.196 0.000 2.433 32 S HA 0.660 5.129 4.470 -0.001 0.000 0.310 32 S C -0.823 173.788 174.600 0.018 0.000 1.097 32 S CA -0.567 57.697 58.200 0.106 0.000 1.103 32 S CB 0.506 63.547 63.200 -0.266 0.000 0.992 32 S HN 0.723 nan 8.310 nan 0.000 0.469 33 L N 5.855 127.068 121.223 -0.017 0.000 2.264 33 L HA 0.542 4.882 4.340 -0.001 0.000 0.289 33 L C -0.433 176.396 176.870 -0.069 0.000 1.044 33 L CA 0.457 55.274 54.840 -0.038 0.000 0.807 33 L CB 1.008 43.050 42.059 -0.028 0.000 1.192 33 L HN 0.749 nan 8.230 nan 0.000 0.425 34 Q N 3.987 123.805 119.800 0.029 0.000 2.413 34 Q HA 0.444 4.783 4.340 -0.001 0.000 0.276 34 Q C -1.364 174.837 176.000 0.334 0.000 1.099 34 Q CA -0.683 55.186 55.803 0.110 0.000 0.814 34 Q CB 2.505 31.301 28.738 0.096 0.000 1.379 34 Q HN 0.709 nan 8.270 nan 0.000 0.436 35 Y N -1.762 118.700 120.300 0.271 0.000 3.310 35 Y HA 0.373 4.922 4.550 -0.002 0.000 0.309 35 Y C 1.388 177.339 175.900 0.085 0.000 1.629 35 Y CA -0.323 57.916 58.100 0.232 0.000 0.862 35 Y CB -0.444 38.065 38.460 0.081 0.000 1.296 35 Y HN 0.581 nan 8.280 nan 0.000 0.737 36 S N 0.033 115.645 115.700 -0.147 0.000 2.592 36 S HA -0.046 4.424 4.470 -0.001 0.000 0.256 36 S C 0.445 174.941 174.600 -0.173 0.000 0.974 36 S CA 0.452 58.565 58.200 -0.146 0.000 0.963 36 S CB -1.858 61.292 63.200 -0.082 0.000 0.750 36 S HN 0.827 nan 8.310 nan 0.000 0.538 37 S N -1.054 114.508 115.700 -0.230 0.000 2.810 37 S HA 0.810 5.280 4.470 -0.001 0.000 0.315 37 S C -1.256 173.097 174.600 -0.411 0.000 1.138 37 S CA -1.240 56.841 58.200 -0.198 0.000 0.889 37 S CB 0.367 63.519 63.200 -0.081 0.000 1.236 37 S HN 0.468 nan 8.310 nan 0.000 0.548 38 W N -0.247 120.971 121.300 -0.138 0.000 2.736 38 W HA 0.753 5.413 4.660 0.001 0.000 0.335 38 W C -0.357 176.012 176.519 -0.251 0.000 1.059 38 W CA -0.580 56.653 57.345 -0.187 0.000 1.226 38 W CB 2.204 31.589 29.460 -0.126 0.000 1.416 38 W HN 0.964 nan 8.180 nan 0.000 0.505 39 A N 1.781 124.469 122.820 -0.221 0.000 2.343 39 A HA 0.462 4.781 4.320 -0.001 0.000 0.316 39 A C -1.316 176.151 177.584 -0.195 0.000 1.104 39 A CA -0.809 51.044 52.037 -0.306 0.000 0.768 39 A CB 0.442 19.076 19.000 -0.610 0.000 1.213 39 A HN 0.770 nan 8.150 nan 0.000 0.456 40 H N 1.287 120.288 119.070 -0.115 0.000 2.928 40 H HA 0.309 4.864 4.556 -0.001 0.000 0.338 40 H C 0.961 176.334 175.328 0.074 0.000 1.047 40 H CA 1.809 57.829 56.048 -0.047 0.000 1.435 40 H CB 1.055 30.756 29.762 -0.101 0.000 1.428 40 H HN 0.584 nan 8.280 nan 0.000 0.590 41 T N 2.890 117.219 114.554 -0.375 0.000 2.989 41 T HA 0.246 4.595 4.350 -0.001 0.000 0.250 41 T C -0.392 174.164 174.700 -0.240 0.000 0.981 41 T CA 0.532 62.574 62.100 -0.096 0.000 0.980 41 T CB 0.184 69.190 68.868 0.229 0.000 1.133 41 T HN 0.619 nan 8.240 nan 0.000 0.489 42 c N -0.048 118.251 118.600 -0.502 0.000 3.321 42 c HA 0.785 5.354 4.570 -0.001 0.000 0.329 42 c C 0.745 174.807 174.090 -0.046 0.000 1.394 42 c CA -1.004 55.228 56.329 -0.162 0.000 1.291 42 c CB 1.205 43.658 42.510 -0.095 0.000 1.606 42 c HN 0.555 nan 8.230 nan 0.000 0.463 43 G N -0.285 108.607 108.800 0.153 0.000 2.557 43 G HA2 0.785 4.745 3.960 -0.001 0.000 0.302 43 G HA3 0.785 4.745 3.960 -0.001 0.000 0.302 43 G C -0.279 174.692 174.900 0.119 0.000 1.311 43 G CA 0.215 45.460 45.100 0.241 0.000 1.030 43 G HN 1.436 nan 8.290 nan 0.000 0.509 44 G N -2.318 106.565 108.800 0.139 0.000 2.559 44 G HA2 0.529 4.488 3.960 -0.001 0.000 0.291 44 G HA3 0.529 4.488 3.960 -0.001 0.000 0.291 44 G C -1.397 173.568 174.900 0.107 0.000 1.424 44 G CA -0.390 44.764 45.100 0.092 0.000 0.786 44 G HN 0.674 nan 8.290 nan 0.000 0.485 45 T N 0.808 115.416 114.554 0.090 0.000 2.812 45 T HA 0.441 4.791 4.350 -0.001 0.000 0.282 45 T C -0.469 174.298 174.700 0.111 0.000 0.990 45 T CA -0.354 61.806 62.100 0.100 0.000 0.960 45 T CB 1.589 70.499 68.868 0.069 0.000 0.948 45 T HN 0.546 nan 8.240 nan 0.000 0.438 46 L N 5.561 126.856 121.223 0.121 0.000 2.418 46 L HA 0.360 4.700 4.340 -0.001 0.000 0.274 46 L C 0.896 177.836 176.870 0.116 0.000 1.135 46 L CA 0.367 55.276 54.840 0.117 0.000 0.870 46 L CB -0.091 42.032 42.059 0.107 0.000 1.154 46 L HN 0.780 nan 8.230 nan 0.000 0.462 47 I N 0.811 121.458 120.570 0.128 0.000 4.139 47 I HA 0.393 4.562 4.170 -0.001 0.000 0.320 47 I C 0.501 176.682 176.117 0.108 0.000 1.290 47 I CA -0.188 61.174 61.300 0.102 0.000 1.253 47 I CB 0.025 38.069 38.000 0.073 0.000 1.122 47 I HN 0.385 nan 8.210 nan 0.000 0.421 48 R N 1.119 121.721 120.500 0.170 0.000 2.855 48 R HA 0.402 4.741 4.340 -0.001 0.000 0.266 48 R C 0.180 176.568 176.300 0.145 0.000 1.034 48 R CA -0.638 55.566 56.100 0.174 0.000 0.944 48 R CB 0.918 31.392 30.300 0.291 0.000 1.219 48 R HN 0.072 nan 8.270 nan 0.000 0.474 49 Q N 0.865 120.728 119.800 0.104 0.000 2.297 49 Q HA -0.142 4.197 4.340 -0.001 0.000 0.208 49 Q C 0.642 176.661 176.000 0.031 0.000 0.981 49 Q CA 1.618 57.457 55.803 0.060 0.000 0.876 49 Q CB 0.102 28.864 28.738 0.040 0.000 0.921 49 Q HN 0.437 nan 8.270 nan 0.000 0.446 50 N N -1.820 116.900 118.700 0.035 0.000 2.299 50 N HA 0.032 4.772 4.740 -0.001 0.000 0.246 50 N C -1.373 173.974 175.510 -0.271 0.000 1.254 50 N CA -0.151 52.825 53.050 -0.123 0.000 0.879 50 N CB 0.059 38.432 38.487 -0.191 0.000 1.214 50 N HN 0.057 nan 8.380 nan 0.000 0.510 51 W N 0.199 121.496 121.300 -0.006 0.000 2.998 51 W HA 0.598 5.257 4.660 -0.001 0.000 0.335 51 W C -0.964 175.556 176.519 0.003 0.000 1.110 51 W CA -0.755 56.584 57.345 -0.010 0.000 1.230 51 W CB 2.002 31.448 29.460 -0.024 0.000 1.405 51 W HN -0.319 nan 8.180 nan 0.000 0.493 52 V N 4.590 124.667 119.914 0.271 0.000 2.555 52 V HA 0.437 4.557 4.120 -0.001 0.000 0.302 52 V C -0.156 176.049 176.094 0.186 0.000 1.038 52 V CA -1.111 61.296 62.300 0.179 0.000 0.887 52 V CB 1.794 33.680 31.823 0.105 0.000 0.991 52 V HN 0.600 nan 8.190 nan 0.000 0.434 53 M N 4.382 124.063 119.600 0.135 0.000 2.157 53 M HA 0.579 5.059 4.480 -0.001 0.000 0.354 53 M C -0.311 176.027 176.300 0.064 0.000 1.170 53 M CA 0.479 55.844 55.300 0.107 0.000 1.060 53 M CB 1.271 33.923 32.600 0.087 0.000 1.615 53 M HN 0.833 nan 8.290 nan 0.000 0.460 54 T N 2.777 117.352 114.554 0.035 0.000 2.654 54 T HA 0.808 5.157 4.350 -0.001 0.000 0.289 54 T C -1.497 173.136 174.700 -0.113 0.000 1.062 54 T CA -0.479 61.604 62.100 -0.029 0.000 1.041 54 T CB 1.432 70.281 68.868 -0.030 0.000 1.417 54 T HN 0.799 nan 8.240 nan 0.000 0.510 55 A N 0.562 123.253 122.820 -0.215 0.000 2.327 55 A HA 0.717 5.037 4.320 -0.001 0.000 0.283 55 A C 1.515 178.818 177.584 -0.468 0.000 1.127 55 A CA 0.245 52.063 52.037 -0.365 0.000 0.810 55 A CB 0.266 18.967 19.000 -0.498 0.000 1.066 55 A HN 1.179 nan 8.150 nan 0.000 0.492 56 A N 1.272 123.712 122.820 -0.634 0.000 1.917 56 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 56 A C 1.833 178.992 177.584 -0.709 0.000 1.182 56 A CA 1.984 53.536 52.037 -0.807 0.000 0.633 56 A CB -1.138 16.957 19.000 -1.508 0.000 0.819 56 A HN 1.127 nan 8.150 nan 0.000 0.448 57 H N -1.891 116.756 119.070 -0.706 0.000 2.521 57 H HA -0.074 4.481 4.556 -0.001 0.000 0.286 57 H C 1.790 177.086 175.328 -0.054 0.000 1.034 57 H CA 1.321 57.273 56.048 -0.161 0.000 1.278 57 H CB -0.663 29.141 29.762 0.070 0.000 1.386 57 H HN 0.429 nan 8.280 nan 0.000 0.567 58 c N 1.469 119.800 118.600 -0.447 0.000 2.448 58 c HA -0.003 4.567 4.570 -0.001 0.000 0.280 58 c C 2.328 176.365 174.090 -0.088 0.000 1.398 58 c CA 0.807 56.991 56.329 -0.242 0.000 1.774 58 c CB -0.572 41.773 42.510 -0.276 0.000 1.888 58 c HN 0.690 nan 8.230 nan 0.000 0.519 59 V N -3.249 116.616 119.914 -0.082 0.000 3.085 59 V HA 0.283 4.402 4.120 -0.001 0.000 0.345 59 V C 0.829 176.945 176.094 0.036 0.000 1.397 59 V CA 0.341 62.630 62.300 -0.017 0.000 1.165 59 V CB -0.541 31.273 31.823 -0.014 0.000 1.153 59 V HN 0.194 nan 8.190 nan 0.000 0.495 60 D N 2.248 122.697 120.400 0.082 0.000 2.144 60 D HA 0.012 4.652 4.640 -0.001 0.000 0.200 60 D C 1.574 177.923 176.300 0.082 0.000 0.978 60 D CA 1.720 55.809 54.000 0.148 0.000 0.833 60 D CB 0.088 41.026 40.800 0.231 0.000 0.961 60 D HN 0.717 nan 8.370 nan 0.000 0.470 61 R N 1.405 121.927 120.500 0.036 0.000 2.543 61 R HA 0.114 4.454 4.340 -0.001 0.000 0.277 61 R C 0.472 176.770 176.300 -0.003 0.000 1.074 61 R CA -0.173 55.923 56.100 -0.006 0.000 1.076 61 R CB -0.516 29.740 30.300 -0.074 0.000 0.993 61 R HN -0.071 nan 8.270 nan 0.000 0.459 62 E N 1.662 121.860 120.200 -0.002 0.000 2.975 62 E HA 0.155 4.504 4.350 -0.001 0.000 0.301 62 E C -0.527 176.073 176.600 -0.000 0.000 1.554 62 E CA 0.173 56.578 56.400 0.007 0.000 1.716 62 E CB -0.837 28.868 29.700 0.008 0.000 1.365 62 E HN 0.546 nan 8.360 nan 0.000 0.469 63 L N -0.586 120.635 121.223 -0.003 0.000 2.400 63 L HA 0.457 4.796 4.340 -0.001 0.000 0.264 63 L C 0.866 177.775 176.870 0.064 0.000 1.061 63 L CA -0.938 53.908 54.840 0.010 0.000 0.799 63 L CB 1.421 43.461 42.059 -0.033 0.000 1.240 63 L HN -0.004 nan 8.230 nan 0.000 0.461 64 T N 0.343 114.953 114.554 0.092 0.000 2.862 64 T HA 0.641 4.990 4.350 -0.001 0.000 0.276 64 T C -0.375 174.491 174.700 0.277 0.000 0.974 64 T CA -0.525 61.660 62.100 0.142 0.000 0.966 64 T CB 1.219 70.141 68.868 0.090 0.000 1.072 64 T HN 0.719 nan 8.240 nan 0.000 0.538 65 R N -1.492 119.081 120.500 0.121 0.000 2.765 65 R HA 0.629 4.969 4.340 -0.001 0.000 0.277 65 R C -2.435 173.800 176.300 -0.108 0.000 1.028 65 R CA -0.894 55.122 56.100 -0.139 0.000 0.860 65 R CB 0.566 30.500 30.300 -0.611 0.000 1.270 65 R HN 0.384 nan 8.270 nan 0.000 0.484 66 V N 1.739 121.585 119.914 -0.114 0.000 2.513 66 V HA 0.520 4.640 4.120 -0.001 0.000 0.299 66 V C -0.601 175.415 176.094 -0.131 0.000 1.035 66 V CA -0.707 61.543 62.300 -0.083 0.000 0.889 66 V CB 1.958 33.753 31.823 -0.046 0.000 0.988 66 V HN 0.540 nan 8.190 nan 0.000 0.440 67 V N 5.664 125.494 119.914 -0.140 0.000 2.384 67 V HA 0.553 4.673 4.120 -0.001 0.000 0.287 67 V C -0.078 175.929 176.094 -0.146 0.000 1.020 67 V CA -0.614 61.536 62.300 -0.250 0.000 0.850 67 V CB 1.691 33.329 31.823 -0.309 0.000 0.987 67 V HN 0.730 nan 8.190 nan 0.000 0.436 68 V N 1.608 121.427 119.914 -0.160 0.000 2.850 68 V HA 0.994 5.114 4.120 -0.001 0.000 0.315 68 V C 0.967 177.029 176.094 -0.054 0.000 1.064 68 V CA 0.084 62.360 62.300 -0.041 0.000 0.979 68 V CB 1.123 32.938 31.823 -0.013 0.000 1.039 68 V HN 1.568 nan 8.190 nan 0.000 0.452 69 G N 1.193 110.031 108.800 0.063 0.000 2.198 69 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 69 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 69 G C -0.068 174.857 174.900 0.041 0.000 1.025 69 G CA 0.644 45.789 45.100 0.074 0.000 0.769 69 G HN 1.386 nan 8.290 nan 0.000 0.507 70 E N -1.002 119.272 120.200 0.123 0.000 2.266 70 E HA 0.678 5.027 4.350 -0.001 0.000 0.277 70 E C 0.729 177.601 176.600 0.454 0.000 1.018 70 E CA -0.718 55.771 56.400 0.149 0.000 0.840 70 E CB 0.930 30.608 29.700 -0.036 0.000 1.082 70 E HN 0.388 nan 8.360 nan 0.000 0.395 71 H N 2.546 121.781 119.070 0.276 0.000 2.176 71 H HA 0.341 4.897 4.556 -0.001 0.000 0.228 71 H C -0.548 175.038 175.328 0.430 0.000 0.879 71 H CA 0.048 56.312 56.048 0.360 0.000 1.027 71 H CB 0.513 30.374 29.762 0.165 0.000 1.356 71 H HN 0.389 nan 8.280 nan 0.000 0.425 72 N N 1.287 120.089 118.700 0.172 0.000 2.446 72 N HA 0.108 4.847 4.740 -0.001 0.000 0.265 72 N C 0.502 176.006 175.510 -0.011 0.000 0.975 72 N CA -0.101 52.995 53.050 0.077 0.000 0.928 72 N CB 1.208 39.747 38.487 0.087 0.000 1.160 72 N HN 0.392 nan 8.380 nan 0.000 0.495 73 L N 2.471 123.623 121.223 -0.117 0.000 2.265 73 L HA -0.019 4.320 4.340 -0.001 0.000 0.215 73 L C 1.241 178.055 176.870 -0.093 0.000 1.117 73 L CA 0.777 55.478 54.840 -0.232 0.000 0.782 73 L CB -0.042 41.799 42.059 -0.363 0.000 0.914 73 L HN 0.530 nan 8.230 nan 0.000 0.441 74 N N -0.512 118.164 118.700 -0.039 0.000 2.205 74 N HA 0.046 4.785 4.740 -0.001 0.000 0.201 74 N C 0.046 175.559 175.510 0.006 0.000 1.128 74 N CA 0.066 53.109 53.050 -0.012 0.000 0.867 74 N CB 0.868 39.353 38.487 -0.002 0.000 0.996 74 N HN 0.491 nan 8.380 nan 0.000 0.503 75 Q N 0.041 119.849 119.800 0.014 0.000 2.416 75 Q HA 0.292 4.632 4.340 -0.001 0.000 0.281 75 Q C -1.476 174.542 176.000 0.031 0.000 1.067 75 Q CA -0.883 54.935 55.803 0.024 0.000 0.809 75 Q CB 1.274 30.031 28.738 0.032 0.000 1.418 75 Q HN -0.214 nan 8.270 nan 0.000 0.411 76 N N 1.601 120.317 118.700 0.028 0.000 2.452 76 N HA 0.060 4.799 4.740 -0.001 0.000 0.266 76 N C -0.298 175.221 175.510 0.016 0.000 1.175 76 N CA 0.276 53.343 53.050 0.028 0.000 0.945 76 N CB 0.550 39.050 38.487 0.022 0.000 1.063 76 N HN 0.644 nan 8.380 nan 0.000 0.472 77 N N 2.713 121.416 118.700 0.004 0.000 2.356 77 N HA 0.077 4.816 4.740 -0.001 0.000 0.178 77 N C 0.684 176.141 175.510 -0.089 0.000 1.075 77 N CA 0.775 53.808 53.050 -0.029 0.000 0.889 77 N CB 0.204 38.679 38.487 -0.021 0.000 0.999 77 N HN 0.784 nan 8.380 nan 0.000 0.464 78 G N 0.853 109.612 108.800 -0.068 0.000 2.162 78 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.260 78 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.260 78 G C 0.786 175.604 174.900 -0.137 0.000 0.976 78 G CA 1.241 46.293 45.100 -0.080 0.000 0.655 78 G HN 0.482 nan 8.290 nan 0.000 0.533 79 T N -2.769 111.671 114.554 -0.191 0.000 3.087 79 T HA 0.454 4.803 4.350 -0.001 0.000 0.283 79 T C 0.370 174.968 174.700 -0.169 0.000 0.956 79 T CA 0.537 62.482 62.100 -0.259 0.000 0.894 79 T CB 0.849 69.341 68.868 -0.627 0.000 1.160 79 T HN 0.310 nan 8.240 nan 0.000 0.532 80 E N 2.105 122.204 120.200 -0.169 0.000 2.354 80 E HA 0.468 4.818 4.350 -0.001 0.000 0.269 80 E C -0.352 176.048 176.600 -0.334 0.000 1.036 80 E CA 0.029 56.245 56.400 -0.308 0.000 0.876 80 E CB 0.604 30.027 29.700 -0.461 0.000 1.009 80 E HN 0.475 nan 8.360 nan 0.000 0.416 81 Q N 1.670 121.229 119.800 -0.401 0.000 2.353 81 Q HA 0.428 4.767 4.340 -0.001 0.000 0.268 81 Q C -1.268 174.445 176.000 -0.477 0.000 1.045 81 Q CA -0.725 54.897 55.803 -0.301 0.000 0.811 81 Q CB 1.581 30.244 28.738 -0.124 0.000 1.305 81 Q HN 0.497 nan 8.270 nan 0.000 0.447 82 Y N 0.497 120.729 120.300 -0.114 0.000 2.352 82 Y HA 0.630 5.180 4.550 -0.001 0.000 0.339 82 Y C -0.362 175.441 175.900 -0.162 0.000 0.992 82 Y CA -0.952 57.040 58.100 -0.181 0.000 1.100 82 Y CB 1.823 40.138 38.460 -0.241 0.000 1.192 82 Y HN 0.354 nan 8.280 nan 0.000 0.458 83 V N 2.691 122.572 119.914 -0.054 0.000 2.808 83 V HA 0.783 4.903 4.120 -0.001 0.000 0.308 83 V C -0.022 176.020 176.094 -0.087 0.000 1.099 83 V CA -0.608 61.654 62.300 -0.063 0.000 0.920 83 V CB 1.782 33.568 31.823 -0.062 0.000 1.014 83 V HN 0.917 nan 8.190 nan 0.000 0.425 84 G N 4.168 112.930 108.800 -0.064 0.000 2.544 84 G HA2 0.431 4.390 3.960 -0.001 0.000 0.242 84 G HA3 0.431 4.390 3.960 -0.001 0.000 0.242 84 G C -0.434 174.441 174.900 -0.042 0.000 1.247 84 G CA -0.232 44.846 45.100 -0.037 0.000 0.840 84 G HN 0.925 nan 8.290 nan 0.000 0.578 85 V N 1.631 121.536 119.914 -0.015 0.000 2.385 85 V HA 0.146 4.266 4.120 -0.001 0.000 0.269 85 V C 1.148 177.221 176.094 -0.034 0.000 1.043 85 V CA -0.072 62.209 62.300 -0.032 0.000 0.906 85 V CB 1.168 32.992 31.823 0.002 0.000 0.995 85 V HN 1.008 nan 8.190 nan 0.000 0.467 86 Q N 4.228 123.978 119.800 -0.083 0.000 2.297 86 Q HA 0.166 4.505 4.340 -0.001 0.000 0.203 86 Q C 0.740 176.699 176.000 -0.068 0.000 0.931 86 Q CA 0.822 56.578 55.803 -0.079 0.000 0.885 86 Q CB 0.519 29.185 28.738 -0.121 0.000 0.991 86 Q HN 0.672 nan 8.270 nan 0.000 0.498 87 K N 0.315 120.660 120.400 -0.092 0.000 2.525 87 K HA 0.429 4.748 4.320 -0.001 0.000 0.254 87 K C -1.758 174.844 176.600 0.004 0.000 0.934 87 K CA -0.478 55.785 56.287 -0.039 0.000 0.802 87 K CB 1.574 34.044 32.500 -0.051 0.000 1.295 87 K HN 0.051 nan 8.250 nan 0.000 0.433 88 I N 3.919 124.524 120.570 0.059 0.000 2.389 88 I HA 0.307 4.476 4.170 -0.001 0.000 0.288 88 I C -0.808 175.394 176.117 0.142 0.000 0.999 88 I CA -1.158 60.201 61.300 0.099 0.000 1.129 88 I CB 2.015 40.061 38.000 0.076 0.000 1.288 88 I HN 0.216 nan 8.210 nan 0.000 0.444 89 V N 7.396 127.432 119.914 0.204 0.000 2.304 89 V HA 0.288 4.407 4.120 -0.001 0.000 0.278 89 V C 0.169 176.446 176.094 0.305 0.000 1.018 89 V CA -0.641 61.796 62.300 0.229 0.000 0.814 89 V CB 1.512 33.457 31.823 0.204 0.000 1.021 89 V HN 0.397 nan 8.190 nan 0.000 0.440 90 V N 3.823 123.885 119.914 0.247 0.000 2.732 90 V HA 0.239 4.359 4.120 -0.001 0.000 0.297 90 V C 0.699 176.952 176.094 0.264 0.000 1.060 90 V CA -0.655 61.774 62.300 0.215 0.000 1.038 90 V CB 1.169 33.087 31.823 0.157 0.000 1.003 90 V HN 0.808 nan 8.190 nan 0.000 0.481 91 H N 7.060 126.111 119.070 -0.031 0.000 3.034 91 H HA 0.027 4.582 4.556 -0.001 0.000 0.324 91 H C -1.600 173.727 175.328 -0.002 0.000 1.015 91 H CA -1.137 54.736 56.048 -0.292 0.000 1.429 91 H CB 1.571 30.968 29.762 -0.610 0.000 1.429 91 H HN 0.381 nan 8.280 nan 0.000 0.585 92 P HA -0.125 nan 4.420 nan 0.000 0.228 92 P C 0.758 178.156 177.300 0.163 0.000 1.151 92 P CA 1.303 64.407 63.100 0.008 0.000 0.770 92 P CB -0.093 31.536 31.700 -0.119 0.000 0.786 93 Y N -2.568 117.807 120.300 0.126 0.000 2.466 93 Y HA 0.057 4.607 4.550 -0.001 0.000 0.272 93 Y C 1.398 177.223 175.900 -0.125 0.000 1.169 93 Y CA -1.081 56.865 58.100 -0.257 0.000 1.285 93 Y CB 0.158 37.954 38.460 -1.106 0.000 1.078 93 Y HN -0.003 nan 8.280 nan 0.000 0.523 94 W N 3.195 124.561 121.300 0.110 0.000 2.257 94 W HA -0.035 4.625 4.660 -0.001 0.000 0.337 94 W C -0.822 175.743 176.519 0.076 0.000 1.321 94 W CA 0.467 57.883 57.345 0.119 0.000 1.267 94 W CB 0.588 30.112 29.460 0.108 0.000 1.187 94 W HN 0.079 nan 8.180 nan 0.000 0.565 95 N N 3.596 121.710 118.700 -0.977 0.000 2.480 95 N HA 0.136 4.875 4.740 -0.001 0.000 0.289 95 N C 0.359 175.040 175.510 -1.382 0.000 1.073 95 N CA -0.327 52.186 53.050 -0.895 0.000 0.885 95 N CB 1.487 39.708 38.487 -0.445 0.000 1.421 95 N HN 0.331 nan 8.380 nan 0.000 0.503 96 T N 0.950 114.882 114.554 -1.037 0.000 2.849 96 T HA -0.093 4.256 4.350 -0.001 0.000 0.270 96 T C 0.458 174.942 174.700 -0.359 0.000 1.066 96 T CA 1.147 62.913 62.100 -0.557 0.000 1.130 96 T CB 0.005 68.840 68.868 -0.055 0.000 0.864 96 T HN 0.481 nan 8.240 nan 0.000 0.481 97 D N 0.573 120.770 120.400 -0.338 0.000 2.363 97 D HA 0.127 4.767 4.640 -0.001 0.000 0.220 97 D C 0.659 176.818 176.300 -0.234 0.000 0.994 97 D CA 0.578 54.447 54.000 -0.219 0.000 0.890 97 D CB 0.148 40.845 40.800 -0.172 0.000 0.906 97 D HN 0.371 nan 8.370 nan 0.000 0.530 98 D N -2.460 117.737 120.400 -0.338 0.000 2.921 98 D HA 0.541 5.180 4.640 -0.001 0.000 0.329 98 D C -0.025 176.105 176.300 -0.284 0.000 1.293 98 D CA 0.290 54.128 54.000 -0.271 0.000 0.964 98 D CB 0.930 41.594 40.800 -0.226 0.000 1.435 98 D HN -0.157 nan 8.370 nan 0.000 0.548 99 A N -1.312 121.489 122.820 -0.032 0.000 3.624 99 A HA 0.303 4.622 4.320 -0.001 0.000 0.225 99 A C 1.481 179.076 177.584 0.019 0.000 0.899 99 A CA 1.339 53.386 52.037 0.018 0.000 1.848 99 A CB -2.234 16.788 19.000 0.037 0.000 0.804 99 A HN 2.023 nan 8.150 nan 0.000 0.720 100 G N -2.556 106.289 108.800 0.076 0.000 2.472 100 G HA2 0.242 4.201 3.960 -0.001 0.000 0.205 100 G HA3 0.242 4.201 3.960 -0.001 0.000 0.205 100 G C 0.408 175.403 174.900 0.158 0.000 1.270 100 G CA 0.598 45.694 45.100 -0.006 0.000 0.974 100 G HN 1.908 nan 8.290 nan 0.000 0.542 101 Y N -1.394 118.969 120.300 0.105 0.000 4.490 101 Y HA -0.181 4.368 4.550 -0.001 0.000 0.233 101 Y C 0.889 176.734 175.900 -0.093 0.000 1.101 101 Y CA 1.009 59.042 58.100 -0.111 0.000 2.010 101 Y CB -1.457 36.987 38.460 -0.026 0.000 1.622 101 Y HN 0.705 nan 8.280 nan 0.000 0.675 102 D N 1.878 122.260 120.400 -0.030 0.000 2.551 102 D HA 0.436 5.075 4.640 -0.001 0.000 0.223 102 D C -0.140 175.905 176.300 -0.425 0.000 1.144 102 D CA 0.494 54.280 54.000 -0.358 0.000 1.025 102 D CB -0.302 40.425 40.800 -0.121 0.000 1.085 102 D HN 0.459 nan 8.370 nan 0.000 0.506 103 I N 0.724 121.008 120.570 -0.476 0.000 2.787 103 I HA 0.626 4.795 4.170 -0.001 0.000 0.294 103 I C -1.924 174.060 176.117 -0.221 0.000 1.365 103 I CA -0.548 60.531 61.300 -0.369 0.000 1.029 103 I CB 1.705 39.390 38.000 -0.525 0.000 1.313 103 I HN 0.220 nan 8.210 nan 0.000 0.431 104 A N 7.131 129.939 122.820 -0.021 0.000 2.572 104 A HA 0.815 5.134 4.320 -0.001 0.000 0.295 104 A C -2.139 175.591 177.584 0.243 0.000 1.072 104 A CA -0.567 51.569 52.037 0.165 0.000 0.691 104 A CB 1.856 20.867 19.000 0.017 0.000 1.291 104 A HN 0.613 nan 8.150 nan 0.000 0.404 105 L N 1.458 122.867 121.223 0.310 0.000 2.346 105 L HA 0.570 4.909 4.340 -0.001 0.000 0.276 105 L C -1.081 176.006 176.870 0.362 0.000 1.006 105 L CA -0.549 54.468 54.840 0.296 0.000 0.817 105 L CB 1.675 43.812 42.059 0.130 0.000 1.272 105 L HN 0.607 nan 8.230 nan 0.000 0.421 106 L N 3.668 125.087 121.223 0.327 0.000 2.305 106 L HA 0.541 4.881 4.340 -0.001 0.000 0.284 106 L C -0.078 176.750 176.870 -0.069 0.000 1.013 106 L CA -0.529 54.392 54.840 0.134 0.000 0.819 106 L CB 1.824 43.920 42.059 0.062 0.000 1.227 106 L HN 0.567 nan 8.230 nan 0.000 0.417 107 R N 3.768 123.980 120.500 -0.481 0.000 2.234 107 R HA 0.515 4.855 4.340 -0.001 0.000 0.324 107 R C -0.752 175.249 176.300 -0.499 0.000 1.054 107 R CA -0.523 54.948 56.100 -1.049 0.000 0.912 107 R CB 0.689 30.184 30.300 -1.343 0.000 1.030 107 R HN 0.595 nan 8.270 nan 0.000 0.455 108 L N 3.791 124.758 121.223 -0.427 0.000 2.395 108 L HA 0.245 4.585 4.340 -0.001 0.000 0.269 108 L C 1.488 178.233 176.870 -0.208 0.000 1.133 108 L CA -0.334 54.366 54.840 -0.233 0.000 0.812 108 L CB 1.263 43.223 42.059 -0.164 0.000 1.125 108 L HN 0.820 nan 8.230 nan 0.000 0.452 109 A N 2.005 124.745 122.820 -0.133 0.000 2.015 109 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 109 A C 0.741 178.274 177.584 -0.086 0.000 1.163 109 A CA 1.166 53.143 52.037 -0.100 0.000 0.646 109 A CB -0.102 18.861 19.000 -0.061 0.000 0.806 109 A HN 0.788 nan 8.150 nan 0.000 0.448 110 Q N -1.452 118.298 119.800 -0.083 0.000 2.456 110 Q HA 0.558 4.897 4.340 -0.001 0.000 0.283 110 Q C -0.850 175.109 176.000 -0.068 0.000 1.084 110 Q CA -0.338 55.427 55.803 -0.063 0.000 0.801 110 Q CB 2.027 30.741 28.738 -0.040 0.000 1.434 110 Q HN 0.151 nan 8.270 nan 0.000 0.419 111 S N 0.604 116.274 115.700 -0.049 0.000 2.523 111 S HA 0.417 4.886 4.470 -0.001 0.000 0.275 111 S C -0.050 174.537 174.600 -0.021 0.000 1.281 111 S CA -0.733 57.446 58.200 -0.035 0.000 1.050 111 S CB 0.365 63.555 63.200 -0.017 0.000 0.937 111 S HN 0.445 nan 8.310 nan 0.000 0.492 112 V N 2.182 122.087 119.914 -0.015 0.000 3.083 112 V HA 0.557 4.677 4.120 -0.001 0.000 0.306 112 V C 0.338 176.435 176.094 0.005 0.000 1.077 112 V CA -0.581 61.714 62.300 -0.009 0.000 1.073 112 V CB 0.759 32.576 31.823 -0.009 0.000 1.081 112 V HN 0.680 nan 8.190 nan 0.000 0.474 113 T N 4.437 118.995 114.554 0.007 0.000 2.767 113 T HA 0.566 4.916 4.350 -0.001 0.000 0.288 113 T C -0.083 174.633 174.700 0.025 0.000 0.963 113 T CA -0.226 61.883 62.100 0.015 0.000 1.019 113 T CB 0.599 69.476 68.868 0.015 0.000 0.923 113 T HN 0.585 nan 8.240 nan 0.000 0.468 114 L N 4.531 125.769 121.223 0.025 0.000 2.375 114 L HA 0.569 4.908 4.340 -0.001 0.000 0.271 114 L C 0.501 177.385 176.870 0.024 0.000 1.107 114 L CA -0.629 54.227 54.840 0.028 0.000 0.806 114 L CB 0.559 42.631 42.059 0.023 0.000 1.146 114 L HN 0.808 nan 8.230 nan 0.000 0.447 115 N N -1.167 117.546 118.700 0.022 0.000 3.441 115 N HA 0.108 4.848 4.740 -0.001 0.000 0.313 115 N C -0.093 175.371 175.510 -0.078 0.000 1.526 115 N CA -0.609 52.440 53.050 -0.002 0.000 0.871 115 N CB 0.410 38.931 38.487 0.056 0.000 1.779 115 N HN 0.187 nan 8.380 nan 0.000 0.529 116 S N -1.423 114.146 115.700 -0.217 0.000 2.440 116 S HA -0.053 4.416 4.470 -0.001 0.000 0.238 116 S C 0.561 174.832 174.600 -0.548 0.000 1.010 116 S CA 1.153 59.082 58.200 -0.450 0.000 0.972 116 S CB -0.662 62.123 63.200 -0.692 0.000 0.774 116 S HN 0.521 nan 8.310 nan 0.000 0.501 117 Y N -0.172 120.119 120.300 -0.015 0.000 2.449 117 Y HA 0.380 4.929 4.550 -0.001 0.000 0.254 117 Y C 0.139 176.054 175.900 0.024 0.000 1.140 117 Y CA -0.281 57.819 58.100 0.001 0.000 1.272 117 Y CB 0.733 39.194 38.460 0.001 0.000 1.114 117 Y HN -0.054 nan 8.280 nan 0.000 0.525 118 V N 1.811 121.795 119.914 0.116 0.000 2.498 118 V HA 0.365 4.485 4.120 -0.001 0.000 0.283 118 V C -0.817 175.312 176.094 0.059 0.000 1.015 118 V CA -0.745 61.613 62.300 0.096 0.000 0.867 118 V CB 1.243 33.117 31.823 0.085 0.000 1.025 118 V HN 0.002 nan 8.190 nan 0.000 0.441 119 Q N 3.130 122.970 119.800 0.067 0.000 2.456 119 Q HA 0.625 4.965 4.340 -0.001 0.000 0.283 119 Q C -0.942 175.105 176.000 0.079 0.000 1.084 119 Q CA -0.787 55.050 55.803 0.055 0.000 0.801 119 Q CB 3.350 32.111 28.738 0.037 0.000 1.434 119 Q HN 0.604 nan 8.270 nan 0.000 0.419 120 L N 0.814 122.080 121.223 0.072 0.000 2.380 120 L HA 0.386 4.726 4.340 -0.001 0.000 0.273 120 L C 1.040 177.970 176.870 0.099 0.000 1.138 120 L CA -0.404 54.486 54.840 0.084 0.000 0.832 120 L CB 0.303 42.404 42.059 0.069 0.000 1.124 120 L HN 0.639 nan 8.230 nan 0.000 0.454 121 G N 2.414 111.282 108.800 0.114 0.000 2.442 121 G HA2 0.390 4.350 3.960 -0.001 0.000 0.249 121 G HA3 0.390 4.350 3.960 -0.001 0.000 0.249 121 G C -0.260 174.703 174.900 0.105 0.000 1.263 121 G CA -0.432 44.749 45.100 0.135 0.000 0.846 121 G HN 0.344 nan 8.290 nan 0.000 0.555 122 V N 3.337 123.324 119.914 0.121 0.000 2.498 122 V HA 0.277 4.397 4.120 -0.001 0.000 0.279 122 V C 0.563 176.694 176.094 0.062 0.000 1.048 122 V CA -0.347 62.006 62.300 0.088 0.000 0.967 122 V CB 0.957 32.845 31.823 0.108 0.000 0.988 122 V HN 0.477 nan 8.190 nan 0.000 0.473 123 L N 6.776 128.010 121.223 0.018 0.000 2.334 123 L HA 0.541 4.881 4.340 -0.001 0.000 0.275 123 L C -1.975 174.848 176.870 -0.079 0.000 1.036 123 L CA -1.803 53.017 54.840 -0.033 0.000 0.807 123 L CB 1.743 43.790 42.059 -0.020 0.000 1.231 123 L HN 0.445 nan 8.230 nan 0.000 0.438 124 P HA 0.179 nan 4.420 nan 0.000 0.272 124 P C -0.359 176.879 177.300 -0.104 0.000 1.240 124 P CA -0.458 62.506 63.100 -0.227 0.000 0.791 124 P CB 0.348 31.714 31.700 -0.557 0.000 0.978 125 R N 0.772 121.240 120.500 -0.053 0.000 2.643 125 R HA 0.450 4.789 4.340 -0.001 0.000 0.270 125 R C 0.864 177.145 176.300 -0.032 0.000 1.061 125 R CA 0.180 56.263 56.100 -0.028 0.000 1.107 125 R CB -1.174 29.121 30.300 -0.008 0.000 0.999 125 R HN 0.761 nan 8.270 nan 0.000 0.460 126 A N 0.560 123.367 122.820 -0.022 0.000 2.567 126 A HA 0.449 4.768 4.320 -0.001 0.000 0.240 126 A C 1.891 179.461 177.584 -0.024 0.000 1.053 126 A CA 1.096 53.120 52.037 -0.021 0.000 0.755 126 A CB -0.573 18.419 19.000 -0.014 0.000 0.978 126 A HN 2.601 nan 8.150 nan 0.000 0.507 127 G N 1.976 110.757 108.800 -0.033 0.000 2.199 127 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.254 127 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.254 127 G C 0.529 175.420 174.900 -0.016 0.000 0.982 127 G CA 0.558 45.638 45.100 -0.033 0.000 0.632 127 G HN 1.280 nan 8.290 nan 0.000 0.529 128 T N 2.444 116.997 114.554 -0.002 0.000 2.902 128 T HA 0.464 4.814 4.350 -0.001 0.000 0.301 128 T C 0.389 175.122 174.700 0.055 0.000 1.012 128 T CA 0.456 62.577 62.100 0.034 0.000 1.151 128 T CB 0.967 69.875 68.868 0.067 0.000 0.946 128 T HN 0.262 nan 8.240 nan 0.000 0.542 129 I N 4.010 124.607 120.570 0.044 0.000 2.465 129 I HA 0.352 4.522 4.170 -0.001 0.000 0.291 129 I C 0.163 176.296 176.117 0.027 0.000 1.014 129 I CA -0.879 60.443 61.300 0.036 0.000 1.093 129 I CB 1.580 39.584 38.000 0.006 0.000 1.267 129 I HN 0.501 nan 8.210 nan 0.000 0.431 130 L N 4.462 125.690 121.223 0.008 0.000 2.397 130 L HA 0.443 4.782 4.340 -0.001 0.000 0.271 130 L C 1.012 177.859 176.870 -0.039 0.000 1.148 130 L CA -0.406 54.405 54.840 -0.049 0.000 0.825 130 L CB 0.860 42.844 42.059 -0.126 0.000 1.117 130 L HN 0.716 nan 8.230 nan 0.000 0.456 131 A N 2.675 125.470 122.820 -0.041 0.000 2.466 131 A HA 0.018 4.338 4.320 -0.001 0.000 0.238 131 A C 0.238 177.798 177.584 -0.041 0.000 1.074 131 A CA -0.247 51.771 52.037 -0.032 0.000 0.774 131 A CB -0.119 18.864 19.000 -0.028 0.000 1.015 131 A HN 0.817 nan 8.150 nan 0.000 0.498 132 N N 0.713 119.394 118.700 -0.032 0.000 2.353 132 N HA -0.054 4.685 4.740 -0.001 0.000 0.248 132 N C 0.546 176.031 175.510 -0.043 0.000 1.240 132 N CA 1.510 54.537 53.050 -0.039 0.000 0.862 132 N CB -0.044 38.422 38.487 -0.036 0.000 1.086 132 N HN 0.771 nan 8.380 nan 0.000 0.453 133 N N 0.263 118.931 118.700 -0.054 0.000 2.776 133 N HA -0.211 4.528 4.740 -0.001 0.000 0.250 133 N C -1.361 174.109 175.510 -0.066 0.000 1.112 133 N CA 0.937 53.954 53.050 -0.055 0.000 0.733 133 N CB -1.326 37.146 38.487 -0.024 0.000 1.097 133 N HN 0.445 nan 8.380 nan 0.000 0.558 134 S N 1.093 116.738 115.700 -0.092 0.000 2.564 134 S HA 0.304 4.773 4.470 -0.001 0.000 0.278 134 S C -2.249 172.269 174.600 -0.136 0.000 1.333 134 S CA -0.670 57.469 58.200 -0.101 0.000 1.048 134 S CB 1.054 64.175 63.200 -0.133 0.000 0.900 134 S HN 0.186 nan 8.310 nan 0.000 0.505 135 P HA 0.295 nan 4.420 nan 0.000 0.276 135 P C -0.954 176.305 177.300 -0.067 0.000 1.253 135 P CA -0.167 62.908 63.100 -0.041 0.000 0.766 135 P CB -0.058 31.755 31.700 0.190 0.000 0.845 136 c N 3.755 122.197 118.600 -0.265 0.000 3.171 136 c HA 0.550 5.120 4.570 -0.001 0.000 0.308 136 c C -0.797 173.142 174.090 -0.252 0.000 1.334 136 c CA -0.480 55.783 56.329 -0.110 0.000 1.473 136 c CB 1.476 43.854 42.510 -0.220 0.000 1.866 136 c HN 0.492 nan 8.230 nan 0.000 0.465 137 Y N 0.808 121.122 120.300 0.025 0.000 2.409 137 Y HA 0.632 5.182 4.550 -0.001 0.000 0.343 137 Y C 0.171 175.967 175.900 -0.172 0.000 0.973 137 Y CA -0.490 57.572 58.100 -0.063 0.000 1.064 137 Y CB 1.264 39.642 38.460 -0.136 0.000 1.207 137 Y HN 0.624 nan 8.280 nan 0.000 0.452 138 I N 3.665 124.242 120.570 0.011 0.000 2.472 138 I HA 0.423 4.592 4.170 -0.001 0.000 0.290 138 I C -0.342 175.721 176.117 -0.089 0.000 1.016 138 I CA -0.067 61.227 61.300 -0.009 0.000 1.348 138 I CB 0.816 38.895 38.000 0.130 0.000 1.417 138 I HN 0.786 nan 8.210 nan 0.000 0.521 139 T N 2.854 117.308 114.554 -0.166 0.000 2.893 139 T HA 0.928 5.277 4.350 -0.001 0.000 0.291 139 T C -0.353 174.236 174.700 -0.185 0.000 1.028 139 T CA -0.536 61.405 62.100 -0.265 0.000 0.995 139 T CB 1.921 70.492 68.868 -0.494 0.000 1.051 139 T HN 1.023 nan 8.240 nan 0.000 0.470 140 G N -0.079 108.551 108.800 -0.283 0.000 2.313 140 G HA2 0.363 4.323 3.960 -0.001 0.000 0.296 140 G HA3 0.363 4.323 3.960 -0.001 0.000 0.296 140 G C -1.158 173.551 174.900 -0.318 0.000 1.356 140 G CA -0.854 44.108 45.100 -0.231 0.000 0.833 140 G HN 0.670 nan 8.290 nan 0.000 0.552 141 W N 1.094 122.352 121.300 -0.071 0.000 3.123 141 W HA 0.367 5.027 4.660 -0.000 0.000 0.383 141 W C 1.208 177.655 176.519 -0.121 0.000 1.102 141 W CA -0.107 57.120 57.345 -0.197 0.000 1.865 141 W CB 0.754 29.910 29.460 -0.507 0.000 1.111 141 W HN 0.828 nan 8.180 nan 0.000 0.621 142 G N 1.127 110.034 108.800 0.179 0.000 2.712 142 G HA2 0.229 4.189 3.960 -0.001 0.000 0.258 142 G HA3 0.229 4.189 3.960 -0.001 0.000 0.258 142 G C 0.159 175.131 174.900 0.120 0.000 1.241 142 G CA -0.622 44.585 45.100 0.177 0.000 0.923 142 G HN -0.048 nan 8.290 nan 0.000 0.548 143 L N -0.250 121.043 121.223 0.116 0.000 2.543 143 L HA 0.036 4.376 4.340 -0.001 0.000 0.285 143 L C 2.007 178.919 176.870 0.071 0.000 1.236 143 L CA 0.532 55.426 54.840 0.090 0.000 0.871 143 L CB 0.505 42.615 42.059 0.085 0.000 1.121 143 L HN 0.788 nan 8.230 nan 0.000 0.501 144 T N -0.810 113.780 114.554 0.060 0.000 3.086 144 T HA 0.224 4.573 4.350 -0.001 0.000 0.250 144 T C 0.764 175.491 174.700 0.046 0.000 1.074 144 T CA -0.075 62.055 62.100 0.049 0.000 0.988 144 T CB 0.265 69.159 68.868 0.044 0.000 0.988 144 T HN 0.604 nan 8.240 nan 0.000 0.530 148 N N 0.441 119.168 118.700 0.045 0.000 2.714 148 N HA -0.160 4.579 4.740 -0.001 0.000 0.250 148 N C 0.597 176.133 175.510 0.043 0.000 1.117 148 N CA 1.504 54.579 53.050 0.043 0.000 0.719 148 N CB -0.879 37.629 38.487 0.034 0.000 1.081 148 N HN 0.921 nan 8.380 nan 0.000 0.557 149 G N -0.247 108.582 108.800 0.048 0.000 2.882 149 G HA2 0.511 4.471 3.960 -0.001 0.000 0.164 149 G HA3 0.511 4.471 3.960 -0.001 0.000 0.164 149 G C 0.026 174.959 174.900 0.055 0.000 1.429 149 G CA -0.002 45.126 45.100 0.047 0.000 1.059 149 G HN 0.318 nan 8.290 nan 0.000 0.581 150 Q N -0.986 118.848 119.800 0.056 0.000 2.451 150 Q HA 0.596 4.935 4.340 -0.001 0.000 0.281 150 Q C -0.870 175.172 176.000 0.071 0.000 1.099 150 Q CA -0.898 54.942 55.803 0.062 0.000 0.806 150 Q CB 1.889 30.658 28.738 0.051 0.000 1.419 150 Q HN 0.365 nan 8.270 nan 0.000 0.427 151 L N 1.371 122.642 121.223 0.081 0.000 2.499 151 L HA 0.261 4.600 4.340 -0.001 0.000 0.281 151 L C 0.513 177.428 176.870 0.075 0.000 1.234 151 L CA -0.164 54.728 54.840 0.087 0.000 0.839 151 L CB 0.211 42.320 42.059 0.082 0.000 1.104 151 L HN 0.850 nan 8.230 nan 0.000 0.500 152 A N 2.327 125.203 122.820 0.092 0.000 2.407 152 A HA 0.142 4.461 4.320 -0.001 0.000 0.248 152 A C 0.864 178.528 177.584 0.134 0.000 1.082 152 A CA -0.198 51.897 52.037 0.097 0.000 0.785 152 A CB 0.515 19.558 19.000 0.073 0.000 1.020 152 A HN 0.904 nan 8.150 nan 0.000 0.489 153 Q N 0.216 120.074 119.800 0.097 0.000 2.062 153 Q HA -0.027 4.312 4.340 -0.001 0.000 0.196 153 Q C 0.716 176.813 176.000 0.163 0.000 0.967 153 Q CA 1.561 57.418 55.803 0.090 0.000 0.832 153 Q CB -0.263 28.503 28.738 0.047 0.000 0.899 153 Q HN 0.940 nan 8.270 nan 0.000 0.442 154 T N -1.119 113.486 114.554 0.084 0.000 2.902 154 T HA 0.438 4.787 4.350 -0.001 0.000 0.283 154 T C -0.141 174.424 174.700 -0.225 0.000 1.009 154 T CA -0.928 61.123 62.100 -0.081 0.000 1.051 154 T CB 1.465 70.228 68.868 -0.174 0.000 0.999 154 T HN 0.014 nan 8.240 nan 0.000 0.474 155 L N 2.719 123.613 121.223 -0.548 0.000 2.540 155 L HA 0.195 4.534 4.340 -0.001 0.000 0.276 155 L C 0.104 176.730 176.870 -0.408 0.000 1.212 155 L CA 0.812 55.102 54.840 -0.916 0.000 0.893 155 L CB -0.041 41.568 42.059 -0.749 0.000 1.138 155 L HN 0.644 nan 8.230 nan 0.000 0.491 156 Q N 4.563 124.142 119.800 -0.369 0.000 2.257 156 Q HA 0.432 4.772 4.340 -0.001 0.000 0.262 156 Q C -1.027 174.898 176.000 -0.125 0.000 0.997 156 Q CA -0.563 55.151 55.803 -0.149 0.000 0.873 156 Q CB 2.000 30.683 28.738 -0.091 0.000 1.312 156 Q HN 0.754 nan 8.270 nan 0.000 0.450 157 Q N -0.677 119.117 119.800 -0.011 0.000 2.394 157 Q HA 0.883 5.222 4.340 -0.001 0.000 0.273 157 Q C -1.631 174.472 176.000 0.171 0.000 1.089 157 Q CA -1.124 54.700 55.803 0.036 0.000 0.812 157 Q CB 2.267 31.046 28.738 0.069 0.000 1.353 157 Q HN 0.527 nan 8.270 nan 0.000 0.438 158 A N 1.786 124.748 122.820 0.236 0.000 2.449 158 A HA 0.477 4.796 4.320 -0.001 0.000 0.302 158 A C -2.068 175.650 177.584 0.222 0.000 1.048 158 A CA -0.662 51.523 52.037 0.246 0.000 0.708 158 A CB 1.293 20.369 19.000 0.127 0.000 1.274 158 A HN 0.718 nan 8.150 nan 0.000 0.410 159 Y N 2.664 122.938 120.300 -0.043 0.000 2.480 159 Y HA 0.545 5.095 4.550 -0.001 0.000 0.341 159 Y C -0.684 175.101 175.900 -0.191 0.000 1.031 159 Y CA -0.280 57.568 58.100 -0.420 0.000 1.295 159 Y CB 0.366 38.616 38.460 -0.350 0.000 1.162 159 Y HN 0.476 nan 8.280 nan 0.000 0.523 160 L N 10.045 130.909 121.223 -0.599 0.000 2.454 160 L HA 0.366 4.706 4.340 -0.001 0.000 0.258 160 L C -2.572 174.004 176.870 -0.490 0.000 1.025 160 L CA -2.074 52.540 54.840 -0.377 0.000 0.901 160 L CB 1.544 43.522 42.059 -0.134 0.000 1.210 160 L HN 0.526 nan 8.230 nan 0.000 0.457 161 P HA 0.087 nan 4.420 nan 0.000 0.271 161 P C 0.157 177.336 177.300 -0.201 0.000 1.216 161 P CA -0.127 62.740 63.100 -0.387 0.000 0.776 161 P CB 0.617 32.149 31.700 -0.280 0.000 0.881 162 T N -0.638 113.814 114.554 -0.171 0.000 2.855 162 T HA 0.244 4.594 4.350 -0.001 0.000 0.314 162 T C 0.021 174.683 174.700 -0.063 0.000 1.077 162 T CA -0.400 61.636 62.100 -0.108 0.000 1.095 162 T CB 0.024 68.825 68.868 -0.111 0.000 0.987 162 T HN 0.094 nan 8.240 nan 0.000 0.546 163 V N 3.757 123.652 119.914 -0.031 0.000 2.376 163 V HA 0.316 4.435 4.120 -0.001 0.000 0.287 163 V C 0.093 176.158 176.094 -0.049 0.000 1.015 163 V CA -1.103 61.167 62.300 -0.049 0.000 0.834 163 V CB 1.007 32.814 31.823 -0.027 0.000 1.001 163 V HN 1.152 nan 8.190 nan 0.000 0.428 164 D N 2.930 123.295 120.400 -0.058 0.000 2.363 164 D HA -0.072 4.567 4.640 -0.001 0.000 0.240 164 D C 1.110 177.415 176.300 0.008 0.000 1.236 164 D CA -0.151 53.843 54.000 -0.010 0.000 0.927 164 D CB 0.659 41.457 40.800 -0.004 0.000 1.150 164 D HN 0.451 nan 8.370 nan 0.000 0.458 165 Y N 1.035 121.308 120.300 -0.045 0.000 2.114 165 Y HA -0.257 4.292 4.550 -0.001 0.000 0.282 165 Y C 2.470 178.348 175.900 -0.037 0.000 1.165 165 Y CA 2.870 60.951 58.100 -0.031 0.000 1.148 165 Y CB -0.743 37.705 38.460 -0.020 0.000 0.972 165 Y HN 0.499 nan 8.280 nan 0.000 0.504 166 A N 0.260 123.034 122.820 -0.076 0.000 1.908 166 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 166 A C 2.320 179.764 177.584 -0.234 0.000 1.181 166 A CA 2.270 54.209 52.037 -0.163 0.000 0.627 166 A CB -1.140 17.838 19.000 -0.035 0.000 0.818 166 A HN 0.595 nan 8.150 nan 0.000 0.445 167 I N -1.458 118.968 120.570 -0.240 0.000 2.233 167 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 167 I C 2.623 178.429 176.117 -0.519 0.000 1.093 167 I CA 1.008 62.077 61.300 -0.385 0.000 1.380 167 I CB -0.393 37.343 38.000 -0.440 0.000 1.067 167 I HN 0.509 nan 8.210 nan 0.000 0.413 168 c N 0.984 119.367 118.600 -0.363 0.000 2.435 168 c HA -0.056 4.514 4.570 -0.001 0.000 0.279 168 c C 2.294 176.380 174.090 -0.007 0.000 1.321 168 c CA 1.048 57.283 56.329 -0.157 0.000 1.752 168 c CB -1.121 41.386 42.510 -0.005 0.000 1.959 168 c HN 0.559 nan 8.230 nan 0.000 0.500 169 S N 0.617 116.179 115.700 -0.230 0.000 3.965 169 S HA 0.242 4.711 4.470 -0.001 0.000 0.195 169 S C 1.056 175.590 174.600 -0.110 0.000 1.449 169 S CA 0.669 58.742 58.200 -0.212 0.000 0.965 169 S CB -0.261 62.546 63.200 -0.654 0.000 1.459 169 S HN 0.990 nan 8.310 nan 0.000 0.476 170 S N 0.348 116.081 115.700 0.055 0.000 2.607 170 S HA -0.366 4.104 4.470 -0.001 0.000 0.333 170 S C 0.759 175.255 174.600 -0.174 0.000 1.308 170 S CA 1.897 60.063 58.200 -0.057 0.000 1.164 170 S CB -1.522 61.629 63.200 -0.082 0.000 0.646 170 S HN 0.782 nan 8.310 nan 0.000 0.505 171 Y N -0.709 119.542 120.300 -0.081 0.000 3.255 171 Y HA 0.447 4.996 4.550 -0.001 0.000 0.254 171 Y C 1.988 177.798 175.900 -0.151 0.000 0.887 171 Y CA 0.079 58.109 58.100 -0.117 0.000 1.161 171 Y CB -0.701 37.763 38.460 0.006 0.000 1.152 171 Y HN 0.192 nan 8.280 nan 0.000 0.513 172 W N 0.292 121.714 121.300 0.204 0.000 3.211 172 W HA 0.330 4.990 4.660 -0.001 0.000 0.292 172 W C 1.250 177.819 176.519 0.082 0.000 1.268 172 W CA 0.745 58.169 57.345 0.131 0.000 1.702 172 W CB -0.196 29.357 29.460 0.155 0.000 1.092 172 W HN 0.671 nan 8.180 nan 0.000 0.643 173 G N 1.323 110.273 108.800 0.250 0.000 2.582 173 G HA2 -0.471 3.489 3.960 -0.001 0.000 0.288 173 G HA3 -0.471 3.489 3.960 -0.001 0.000 0.288 173 G C 1.184 176.169 174.900 0.142 0.000 1.247 173 G CA 1.243 46.428 45.100 0.143 0.000 0.972 173 G HN 0.435 nan 8.290 nan 0.000 0.557 174 S N -1.234 114.536 115.700 0.117 0.000 2.507 174 S HA 0.005 4.475 4.470 -0.001 0.000 0.235 174 S C 2.091 176.765 174.600 0.124 0.000 0.988 174 S CA 2.180 60.442 58.200 0.103 0.000 0.944 174 S CB -0.373 62.870 63.200 0.073 0.000 0.762 174 S HN 0.972 nan 8.310 nan 0.000 0.526 175 T N 1.796 116.455 114.554 0.175 0.000 2.821 175 T HA 0.096 4.445 4.350 -0.001 0.000 0.267 175 T C 0.724 175.508 174.700 0.141 0.000 1.046 175 T CA 0.749 62.943 62.100 0.156 0.000 1.139 175 T CB -0.240 68.806 68.868 0.296 0.000 0.871 175 T HN 0.269 nan 8.240 nan 0.000 0.454 176 V N 2.688 122.706 119.914 0.173 0.000 2.546 176 V HA 0.286 4.405 4.120 -0.001 0.000 0.284 176 V C 0.111 176.333 176.094 0.214 0.000 1.050 176 V CA -0.414 61.966 62.300 0.133 0.000 0.981 176 V CB 1.284 33.154 31.823 0.078 0.000 0.990 176 V HN 0.182 nan 8.190 nan 0.000 0.474 177 K N 2.953 123.465 120.400 0.186 0.000 2.295 177 K HA 0.364 4.684 4.320 -0.001 0.000 0.239 177 K C 0.625 177.282 176.600 0.095 0.000 0.991 177 K CA -0.947 55.438 56.287 0.163 0.000 0.845 177 K CB 0.930 33.444 32.500 0.025 0.000 1.197 177 K HN 0.438 nan 8.250 nan 0.000 0.441 178 N N 0.431 119.019 118.700 -0.186 0.000 2.520 178 N HA -0.124 4.615 4.740 -0.001 0.000 0.185 178 N C 0.721 176.126 175.510 -0.175 0.000 1.068 178 N CA 0.953 53.775 53.050 -0.380 0.000 0.911 178 N CB 0.118 38.241 38.487 -0.607 0.000 0.961 178 N HN 0.522 nan 8.380 nan 0.000 0.446 179 S N -1.367 114.257 115.700 -0.127 0.000 2.671 179 S HA 0.219 4.689 4.470 -0.001 0.000 0.220 179 S C 0.461 175.062 174.600 0.001 0.000 0.951 179 S CA -0.230 57.909 58.200 -0.102 0.000 0.932 179 S CB -0.206 62.892 63.200 -0.169 0.000 0.777 179 S HN 0.134 nan 8.310 nan 0.000 0.508 180 M N 0.970 120.576 119.600 0.011 0.000 2.662 180 M HA 0.544 5.024 4.480 -0.001 0.000 0.310 180 M C -1.328 175.004 176.300 0.052 0.000 1.204 180 M CA -0.807 54.513 55.300 0.033 0.000 0.891 180 M CB 2.513 35.110 32.600 -0.005 0.000 1.732 180 M HN -0.131 nan 8.290 nan 0.000 0.467 181 V N 0.820 120.780 119.914 0.077 0.000 2.459 181 V HA 0.400 4.520 4.120 -0.001 0.000 0.295 181 V C -0.764 175.417 176.094 0.146 0.000 1.029 181 V CA -0.796 61.554 62.300 0.083 0.000 0.874 181 V CB 1.612 33.456 31.823 0.035 0.000 0.985 181 V HN 0.943 nan 8.190 nan 0.000 0.438 182 c N 4.010 122.669 118.600 0.098 0.000 2.358 182 c HA 0.938 5.508 4.570 -0.001 0.000 0.342 182 c C 0.540 174.714 174.090 0.140 0.000 1.234 182 c CA -0.429 55.979 56.329 0.131 0.000 1.969 182 c CB 0.478 43.054 42.510 0.111 0.000 2.346 182 c HN 1.051 nan 8.230 nan 0.000 0.525 183 A N 2.355 125.313 122.820 0.231 0.000 2.520 183 A HA 0.888 5.208 4.320 -0.001 0.000 0.298 183 A C 0.079 177.749 177.584 0.143 0.000 1.051 183 A CA 0.487 52.594 52.037 0.118 0.000 0.690 183 A CB 0.885 19.872 19.000 -0.021 0.000 1.281 183 A HN 2.367 nan 8.150 nan 0.000 0.402 184 G N 1.030 109.861 108.800 0.052 0.000 2.603 184 G HA2 0.423 4.382 3.960 -0.001 0.000 0.245 184 G HA3 0.423 4.382 3.960 -0.001 0.000 0.245 184 G C 1.437 176.396 174.900 0.099 0.000 1.195 184 G CA 1.452 46.584 45.100 0.052 0.000 0.953 184 G HN 2.870 nan 8.290 nan 0.000 0.566 185 G N -0.216 108.647 108.800 0.104 0.000 2.136 185 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.242 185 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.242 185 G C 0.815 175.741 174.900 0.043 0.000 0.989 185 G CA 1.484 46.640 45.100 0.092 0.000 0.682 185 G HN 2.218 nan 8.290 nan 0.000 0.522 186 D N -0.080 120.344 120.400 0.041 0.000 2.355 186 D HA 0.328 4.967 4.640 -0.001 0.000 0.218 186 D C 1.779 178.085 176.300 0.010 0.000 1.004 186 D CA 0.855 54.872 54.000 0.027 0.000 0.880 186 D CB -0.614 40.209 40.800 0.038 0.000 0.911 186 D HN 1.650 nan 8.370 nan 0.000 0.528 187 G N 0.848 109.652 108.800 0.006 0.000 2.132 187 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.228 187 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.228 187 G C 0.032 174.939 174.900 0.011 0.000 1.000 187 G CA -0.162 44.936 45.100 -0.004 0.000 0.693 187 G HN 0.450 nan 8.290 nan 0.000 0.515 188 R N 0.182 120.712 120.500 0.050 0.000 2.465 188 R HA 0.240 4.579 4.340 -0.001 0.000 0.273 188 R C 0.817 177.153 176.300 0.060 0.000 0.952 188 R CA 1.606 57.741 56.100 0.059 0.000 1.103 188 R CB 0.069 30.411 30.300 0.069 0.000 0.861 188 R HN 1.255 nan 8.270 nan 0.000 0.425 189 S N -0.223 115.515 115.700 0.064 0.000 2.627 189 S HA 0.445 4.915 4.470 -0.001 0.000 0.268 189 S C -0.227 174.413 174.600 0.066 0.000 1.130 189 S CA -0.754 57.488 58.200 0.069 0.000 0.819 189 S CB 1.103 64.340 63.200 0.062 0.000 1.100 189 S HN 0.753 nan 8.310 nan 0.000 0.465 190 G N -0.583 108.249 108.800 0.053 0.000 2.634 190 G HA2 0.547 4.506 3.960 -0.001 0.000 0.255 190 G HA3 0.547 4.506 3.960 -0.001 0.000 0.255 190 G C -0.135 174.788 174.900 0.038 0.000 1.205 190 G CA -0.009 45.110 45.100 0.032 0.000 0.884 190 G HN 1.299 nan 8.290 nan 0.000 0.549 191 c N -1.436 117.196 118.600 0.055 0.000 3.320 191 c HA 0.507 5.076 4.570 -0.001 0.000 0.335 191 c C -0.657 173.492 174.090 0.097 0.000 1.430 191 c CA -0.738 55.634 56.329 0.072 0.000 1.271 191 c CB 0.971 43.524 42.510 0.072 0.000 1.609 191 c HN 0.833 nan 8.230 nan 0.000 0.457 192 Q N 0.806 120.670 119.800 0.107 0.000 2.283 192 Q HA 0.412 4.752 4.340 -0.001 0.000 0.301 192 Q C 1.033 177.137 176.000 0.173 0.000 1.063 192 Q CA 2.223 58.106 55.803 0.134 0.000 0.952 192 Q CB 0.244 29.055 28.738 0.122 0.000 1.166 192 Q HN 1.532 nan 8.270 nan 0.000 0.381 193 G N 2.379 111.304 108.800 0.208 0.000 2.232 193 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.226 193 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.226 193 G C 0.495 175.608 174.900 0.355 0.000 0.996 193 G CA 0.149 45.432 45.100 0.306 0.000 0.626 193 G HN 0.631 nan 8.290 nan 0.000 0.509 194 D N 1.004 121.538 120.400 0.223 0.000 2.346 194 D HA 0.193 4.833 4.640 -0.001 0.000 0.206 194 D C 1.437 177.813 176.300 0.128 0.000 1.001 194 D CA 0.740 54.847 54.000 0.180 0.000 0.871 194 D CB 0.072 40.936 40.800 0.106 0.000 0.943 194 D HN 0.364 nan 8.370 nan 0.000 0.518 195 S N -0.436 115.333 115.700 0.114 0.000 2.561 195 S HA 0.244 4.713 4.470 -0.001 0.000 0.294 195 S C 1.608 176.198 174.600 -0.016 0.000 1.294 195 S CA 0.916 59.153 58.200 0.062 0.000 1.055 195 S CB 0.802 64.081 63.200 0.131 0.000 0.819 195 S HN 0.487 nan 8.310 nan 0.000 0.503 196 G N 1.946 110.707 108.800 -0.065 0.000 2.284 196 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.247 196 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.247 196 G C 0.471 175.376 174.900 0.008 0.000 1.012 196 G CA 0.155 45.212 45.100 -0.072 0.000 0.618 196 G HN 1.147 nan 8.290 nan 0.000 0.521 197 G N 0.975 109.807 108.800 0.052 0.000 2.621 197 G HA2 0.625 4.584 3.960 -0.001 0.000 0.271 197 G HA3 0.625 4.584 3.960 -0.001 0.000 0.271 197 G C -2.031 172.880 174.900 0.020 0.000 1.236 197 G CA -0.235 44.900 45.100 0.059 0.000 0.958 197 G HN 0.401 nan 8.290 nan 0.000 0.512 198 P HA 0.300 nan 4.420 nan 0.000 0.281 198 P C -1.062 176.033 177.300 -0.341 0.000 1.249 198 P CA -0.538 62.390 63.100 -0.287 0.000 0.810 198 P CB 1.917 33.230 31.700 -0.645 0.000 1.008 199 L N 3.878 124.867 121.223 -0.389 0.000 2.298 199 L HA 0.377 4.716 4.340 -0.001 0.000 0.284 199 L C -0.317 176.333 176.870 -0.368 0.000 1.013 199 L CA -0.375 54.162 54.840 -0.506 0.000 0.824 199 L CB 0.265 41.733 42.059 -0.985 0.000 1.221 199 L HN 0.354 nan 8.230 nan 0.000 0.418 200 H N 4.530 123.521 119.070 -0.133 0.000 2.519 200 H HA 0.414 4.970 4.556 -0.001 0.000 0.316 200 H C -0.864 174.625 175.328 0.269 0.000 1.065 200 H CA -0.541 55.562 56.048 0.091 0.000 1.264 200 H CB 1.198 30.944 29.762 -0.028 0.000 1.413 200 H HN 0.593 nan 8.280 nan 0.000 0.465 201 c N 3.903 122.736 118.600 0.388 0.000 2.563 201 c HA 0.224 4.794 4.570 -0.001 0.000 0.314 201 c C 0.253 174.383 174.090 0.068 0.000 1.199 201 c CA -0.930 55.493 56.329 0.156 0.000 1.564 201 c CB 1.449 43.802 42.510 -0.262 0.000 2.173 201 c HN 0.640 nan 8.230 nan 0.000 0.485 202 L N 3.883 125.014 121.223 -0.154 0.000 2.278 202 L HA 0.664 5.004 4.340 -0.001 0.000 0.287 202 L C -0.562 176.183 176.870 -0.208 0.000 1.072 202 L CA 0.593 55.165 54.840 -0.446 0.000 0.819 202 L CB 0.490 42.202 42.059 -0.578 0.000 1.176 202 L HN 0.561 nan 8.230 nan 0.000 0.435 203 V N 5.215 125.049 119.914 -0.134 0.000 2.569 203 V HA 0.348 4.468 4.120 -0.001 0.000 0.301 203 V C 0.184 176.256 176.094 -0.036 0.000 1.044 203 V CA -0.947 61.319 62.300 -0.057 0.000 0.874 203 V CB 1.502 33.338 31.823 0.022 0.000 1.002 203 V HN 0.867 nan 8.190 nan 0.000 0.424 204 N N 3.656 122.334 118.700 -0.036 0.000 2.716 204 N HA -0.237 4.503 4.740 -0.001 0.000 0.250 204 N C 1.111 176.602 175.510 -0.032 0.000 1.033 204 N CA 0.800 53.836 53.050 -0.024 0.000 0.727 204 N CB -0.720 37.764 38.487 -0.005 0.000 0.950 204 N HN 1.493 nan 8.380 nan 0.000 0.541 205 G N -0.848 107.915 108.800 -0.061 0.000 2.179 205 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.260 205 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.260 205 G C -0.165 174.692 174.900 -0.072 0.000 0.977 205 G CA 0.651 45.712 45.100 -0.065 0.000 0.641 205 G HN 0.618 nan 8.290 nan 0.000 0.533 206 Q N -0.508 119.251 119.800 -0.068 0.000 2.340 206 Q HA 0.620 4.960 4.340 -0.001 0.000 0.268 206 Q C -0.926 175.068 176.000 -0.010 0.000 1.031 206 Q CA -1.033 54.768 55.803 -0.003 0.000 0.804 206 Q CB 1.254 30.016 28.738 0.041 0.000 1.286 206 Q HN 0.263 nan 8.270 nan 0.000 0.448 207 Y N 1.105 121.488 120.300 0.137 0.000 2.377 207 Y HA 0.466 5.015 4.550 -0.001 0.000 0.330 207 Y C 0.335 176.373 175.900 0.230 0.000 1.108 207 Y CA 0.255 58.488 58.100 0.222 0.000 1.308 207 Y CB 1.414 40.061 38.460 0.312 0.000 1.216 207 Y HN 0.657 nan 8.280 nan 0.000 0.518 208 A N 2.299 125.368 122.820 0.415 0.000 2.423 208 A HA 0.726 5.046 4.320 -0.001 0.000 0.304 208 A C -1.431 176.367 177.584 0.356 0.000 1.104 208 A CA -0.812 51.423 52.037 0.329 0.000 0.757 208 A CB 1.085 20.221 19.000 0.226 0.000 1.313 208 A HN 0.453 nan 8.150 nan 0.000 0.423 209 V N 3.021 123.038 119.914 0.172 0.000 2.339 209 V HA 0.168 4.287 4.120 -0.001 0.000 0.261 209 V C 0.791 176.882 176.094 -0.006 0.000 1.058 209 V CA 0.039 62.371 62.300 0.053 0.000 0.897 209 V CB -0.379 31.439 31.823 -0.009 0.000 1.052 209 V HN 1.000 nan 8.190 nan 0.000 0.480 210 H N 3.112 122.141 119.070 -0.068 0.000 2.562 210 H HA 0.254 4.810 4.556 -0.001 0.000 0.267 210 H C 1.090 176.363 175.328 -0.091 0.000 0.959 210 H CA 0.692 56.700 56.048 -0.066 0.000 1.204 210 H CB 1.362 31.076 29.762 -0.081 0.000 1.430 210 H HN 0.684 nan 8.280 nan 0.000 0.545 211 G N 0.461 109.225 108.800 -0.059 0.000 2.612 211 G HA2 0.442 4.402 3.960 -0.001 0.000 0.298 211 G HA3 0.442 4.402 3.960 -0.001 0.000 0.298 211 G C -1.339 173.597 174.900 0.060 0.000 1.336 211 G CA -0.352 44.729 45.100 -0.031 0.000 0.953 211 G HN -0.023 nan 8.290 nan 0.000 0.482 212 V N 1.378 121.383 119.914 0.152 0.000 2.357 212 V HA 0.332 4.452 4.120 -0.001 0.000 0.284 212 V C 0.487 176.684 176.094 0.171 0.000 1.018 212 V CA -0.624 61.744 62.300 0.113 0.000 0.841 212 V CB 1.314 33.138 31.823 0.002 0.000 0.991 212 V HN 0.818 nan 8.190 nan 0.000 0.437 213 T N 3.641 118.302 114.554 0.179 0.000 2.871 213 T HA 0.046 4.396 4.350 -0.001 0.000 0.296 213 T C 1.042 175.668 174.700 -0.123 0.000 0.998 213 T CA 0.817 62.850 62.100 -0.111 0.000 1.162 213 T CB 0.969 69.795 68.868 -0.070 0.000 0.947 213 T HN 0.822 nan 8.240 nan 0.000 0.536 214 S N 2.388 117.938 115.700 -0.250 0.000 2.979 214 S HA 0.454 4.924 4.470 -0.001 0.000 0.243 214 S C -0.133 174.539 174.600 0.121 0.000 1.036 214 S CA -0.385 57.825 58.200 0.016 0.000 0.846 214 S CB 0.205 63.420 63.200 0.024 0.000 0.806 214 S HN 0.690 nan 8.310 nan 0.000 0.568 215 F N 0.159 119.986 119.950 -0.205 0.000 2.693 215 F HA 0.713 5.239 4.527 -0.001 0.000 0.309 215 F C -0.164 175.553 175.800 -0.138 0.000 1.129 215 F CA -0.657 57.243 58.000 -0.167 0.000 0.948 215 F CB 1.203 40.097 39.000 -0.177 0.000 1.315 215 F HN 0.035 nan 8.300 nan 0.000 0.447 216 V N 0.160 120.236 119.914 0.270 0.000 5.259 216 V HA 0.581 4.700 4.120 -0.001 0.000 0.136 216 V C 0.972 177.422 176.094 0.594 0.000 0.888 216 V CA -0.218 62.298 62.300 0.360 0.000 1.412 216 V CB 0.346 32.282 31.823 0.187 0.000 2.358 216 V HN 0.838 nan 8.190 nan 0.000 0.398 217 R N -0.556 120.026 120.500 0.137 0.000 2.307 217 R HA 0.507 4.846 4.340 -0.001 0.000 0.200 217 R C 2.076 178.399 176.300 0.039 0.000 0.893 217 R CA 0.249 56.394 56.100 0.073 0.000 1.042 217 R CB 0.162 30.491 30.300 0.047 0.000 1.059 217 R HN 0.504 nan 8.270 nan 0.000 0.530 218 L N -0.165 121.069 121.223 0.017 0.000 2.217 218 L HA 0.096 4.435 4.340 -0.001 0.000 0.211 218 L C 0.914 177.788 176.870 0.006 0.000 1.107 218 L CA 0.727 55.563 54.840 -0.007 0.000 0.783 218 L CB 0.023 42.055 42.059 -0.044 0.000 0.919 218 L HN 0.292 nan 8.230 nan 0.000 0.442 219 G N -3.035 105.780 108.800 0.026 0.000 2.339 219 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.302 219 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.302 219 G C -0.677 174.254 174.900 0.052 0.000 1.425 219 G CA -0.610 44.509 45.100 0.032 0.000 0.899 219 G HN -0.195 nan 8.290 nan 0.000 0.619 220 c N 0.254 118.886 118.600 0.054 0.000 2.511 220 c HA 0.499 5.069 4.570 -0.001 0.000 0.300 220 c C 0.680 174.803 174.090 0.056 0.000 1.393 220 c CA 0.472 56.840 56.329 0.065 0.000 1.637 220 c CB -2.508 40.038 42.510 0.060 0.000 1.637 220 c HN 1.038 nan 8.230 nan 0.000 0.595 221 V N -0.628 119.280 119.914 -0.010 0.000 2.323 221 V HA -0.020 4.100 4.120 -0.001 0.000 0.272 221 V C -0.051 175.992 176.094 -0.085 0.000 1.806 221 V CA -0.598 61.669 62.300 -0.056 0.000 0.734 221 V CB -0.485 31.286 31.823 -0.086 0.000 1.276 221 V HN 0.300 nan 8.190 nan 0.000 0.470 222 T N 6.080 120.575 114.554 -0.098 0.000 2.902 222 T HA 0.369 4.719 4.350 -0.001 0.000 0.301 222 T C 0.982 175.545 174.700 -0.229 0.000 1.012 222 T CA 0.736 62.763 62.100 -0.122 0.000 1.151 222 T CB 0.205 69.008 68.868 -0.109 0.000 0.946 222 T HN 0.859 nan 8.240 nan 0.000 0.542 223 R N 0.263 120.597 120.500 -0.276 0.000 3.951 223 R HA -0.126 4.214 4.340 -0.001 0.000 0.352 223 R C -0.422 175.604 176.300 -0.457 0.000 1.178 223 R CA 0.720 56.468 56.100 -0.587 0.000 0.949 223 R CB -0.845 28.898 30.300 -0.928 0.000 1.452 223 R HN 0.425 nan 8.270 nan 0.000 0.540 224 K N 0.635 120.867 120.400 -0.281 0.000 2.682 224 K HA 0.263 4.582 4.320 -0.001 0.000 0.189 224 K C -2.404 174.294 176.600 0.164 0.000 1.062 224 K CA -1.653 54.426 56.287 -0.348 0.000 0.997 224 K CB 1.472 33.660 32.500 -0.519 0.000 1.405 224 K HN 0.058 nan 8.250 nan 0.000 0.588 225 P HA -0.026 nan 4.420 nan 0.000 0.269 225 P C -0.126 177.388 177.300 0.356 0.000 1.217 225 P CA 0.042 63.343 63.100 0.336 0.000 0.783 225 P CB 0.388 32.289 31.700 0.334 0.000 0.898 226 T N 0.958 115.606 114.554 0.157 0.000 2.940 226 T HA 0.179 4.528 4.350 -0.001 0.000 0.309 226 T C 0.332 174.836 174.700 -0.328 0.000 1.056 226 T CA -0.018 62.019 62.100 -0.106 0.000 1.137 226 T CB 0.031 68.800 68.868 -0.165 0.000 0.976 226 T HN 0.116 nan 8.240 nan 0.000 0.547 227 V N 3.953 123.390 119.914 -0.794 0.000 2.513 227 V HA 0.594 4.713 4.120 -0.001 0.000 0.299 227 V C -0.603 174.911 176.094 -0.968 0.000 1.035 227 V CA -0.798 60.947 62.300 -0.925 0.000 0.889 227 V CB 1.036 31.807 31.823 -1.753 0.000 0.988 227 V HN 0.758 nan 8.190 nan 0.000 0.440 228 F N 0.587 120.337 119.950 -0.333 0.000 2.546 228 F HA 0.489 5.016 4.527 -0.001 0.000 0.320 228 F C 0.779 176.499 175.800 -0.135 0.000 1.076 228 F CA -0.829 57.057 58.000 -0.190 0.000 0.928 228 F CB 1.845 40.773 39.000 -0.121 0.000 1.189 228 F HN 0.326 nan 8.300 nan 0.000 0.465 229 T N 1.830 116.430 114.554 0.076 0.000 2.902 229 T HA 0.062 4.412 4.350 -0.001 0.000 0.301 229 T C 0.240 175.011 174.700 0.118 0.000 1.012 229 T CA -0.242 61.890 62.100 0.054 0.000 1.151 229 T CB 0.203 69.030 68.868 -0.069 0.000 0.946 229 T HN 0.465 nan 8.240 nan 0.000 0.542 230 R N 3.581 124.173 120.500 0.152 0.000 2.291 230 R HA 0.190 4.529 4.340 -0.001 0.000 0.333 230 R C 1.051 177.472 176.300 0.201 0.000 1.082 230 R CA -0.282 55.898 56.100 0.135 0.000 0.948 230 R CB -0.113 30.233 30.300 0.077 0.000 1.009 230 R HN 0.533 nan 8.270 nan 0.000 0.460 231 V N 3.030 123.021 119.914 0.128 0.000 2.324 231 V HA -0.298 3.821 4.120 -0.001 0.000 0.250 231 V C 2.122 178.293 176.094 0.129 0.000 1.060 231 V CA 2.377 64.759 62.300 0.137 0.000 1.042 231 V CB -0.433 31.405 31.823 0.025 0.000 0.650 231 V HN 0.941 nan 8.190 nan 0.000 0.450 232 S N 0.585 116.299 115.700 0.023 0.000 2.547 232 S HA 0.034 4.504 4.470 -0.001 0.000 0.235 232 S C 1.751 176.333 174.600 -0.029 0.000 0.980 232 S CA 0.926 59.116 58.200 -0.017 0.000 0.941 232 S CB -0.266 62.904 63.200 -0.051 0.000 0.763 232 S HN 0.578 nan 8.310 nan 0.000 0.532 233 A N -0.149 122.635 122.820 -0.060 0.000 2.208 233 A HA 0.355 4.674 4.320 -0.001 0.000 0.209 233 A C 0.966 178.254 177.584 -0.493 0.000 1.161 233 A CA 0.166 52.015 52.037 -0.313 0.000 0.782 233 A CB -0.408 18.296 19.000 -0.493 0.000 0.816 233 A HN 0.657 nan 8.150 nan 0.000 0.477 234 Y N -1.279 119.066 120.300 0.075 0.000 2.641 234 Y HA 0.259 4.808 4.550 -0.001 0.000 0.248 234 Y C 1.488 177.513 175.900 0.208 0.000 1.170 234 Y CA -0.807 57.405 58.100 0.187 0.000 1.201 234 Y CB 0.413 38.999 38.460 0.209 0.000 1.232 234 Y HN 0.123 nan 8.280 nan 0.000 0.537 235 I N -0.562 120.116 120.570 0.180 0.000 2.179 235 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 235 I C 2.096 178.266 176.117 0.089 0.000 1.088 235 I CA 1.370 62.734 61.300 0.107 0.000 1.357 235 I CB -1.146 36.877 38.000 0.037 0.000 1.051 235 I HN 0.135 nan 8.210 nan 0.000 0.409 236 S N -0.170 115.587 115.700 0.096 0.000 2.368 236 S HA -0.229 4.240 4.470 -0.001 0.000 0.225 236 S C 1.690 176.345 174.600 0.091 0.000 1.030 236 S CA 1.307 59.548 58.200 0.067 0.000 0.999 236 S CB -0.473 62.765 63.200 0.065 0.000 0.844 236 S HN 0.600 nan 8.310 nan 0.000 0.459 237 W N 2.300 123.626 121.300 0.043 0.000 2.333 237 W HA -0.108 4.551 4.660 -0.001 0.000 0.316 237 W C 1.705 178.214 176.519 -0.017 0.000 1.215 237 W CA 1.163 58.538 57.345 0.050 0.000 1.278 237 W CB -0.594 29.000 29.460 0.223 0.000 1.154 237 W HN 0.193 nan 8.180 nan 0.000 0.486 238 I N 1.060 121.603 120.570 -0.045 0.000 2.127 238 I HA -0.417 3.753 4.170 -0.001 0.000 0.241 238 I C 2.214 178.073 176.117 -0.430 0.000 1.075 238 I CA 1.801 62.896 61.300 -0.342 0.000 1.334 238 I CB -0.869 37.100 38.000 -0.051 0.000 1.040 238 I HN 0.051 nan 8.210 nan 0.000 0.405 239 N N 1.025 119.578 118.700 -0.246 0.000 2.149 239 N HA -0.167 4.573 4.740 -0.001 0.000 0.188 239 N C 1.564 176.905 175.510 -0.281 0.000 1.019 239 N CA 1.239 54.147 53.050 -0.236 0.000 0.857 239 N CB -0.643 37.766 38.487 -0.130 0.000 0.997 239 N HN 0.358 nan 8.380 nan 0.000 0.426 240 N N 0.479 119.009 118.700 -0.282 0.000 2.120 240 N HA -0.071 4.669 4.740 -0.001 0.000 0.188 240 N C 1.854 177.139 175.510 -0.375 0.000 1.024 240 N CA 0.523 53.411 53.050 -0.270 0.000 0.852 240 N CB -0.507 37.852 38.487 -0.212 0.000 1.003 240 N HN 0.045 nan 8.380 nan 0.000 0.424 241 V N 1.577 121.124 119.914 -0.611 0.000 2.307 241 V HA -0.137 3.983 4.120 -0.001 0.000 0.245 241 V C 2.242 177.979 176.094 -0.596 0.000 1.045 241 V CA 1.124 63.035 62.300 -0.648 0.000 1.024 241 V CB -0.356 30.871 31.823 -0.993 0.000 0.651 241 V HN 0.220 nan 8.190 nan 0.000 0.449 242 I N 0.434 120.553 120.570 -0.751 0.000 2.226 242 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 242 I C 2.630 178.575 176.117 -0.288 0.000 1.100 242 I CA 1.455 62.293 61.300 -0.769 0.000 1.374 242 I CB -0.543 36.967 38.000 -0.816 0.000 1.057 242 I HN 0.290 nan 8.210 nan 0.000 0.413 243 A N 0.454 123.131 122.820 -0.240 0.000 1.972 243 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 243 A C 2.332 179.872 177.584 -0.074 0.000 1.169 243 A CA 2.022 53.985 52.037 -0.123 0.000 0.635 243 A CB -0.598 18.330 19.000 -0.119 0.000 0.810 243 A HN 0.522 nan 8.150 nan 0.000 0.446 244 S N -1.175 114.468 115.700 -0.096 0.000 2.575 244 S HA 0.185 4.654 4.470 -0.001 0.000 0.215 244 S C 0.465 175.073 174.600 0.014 0.000 0.966 244 S CA -0.496 57.677 58.200 -0.045 0.000 0.911 244 S CB -0.144 63.016 63.200 -0.067 0.000 0.780 244 S HN 0.494 nan 8.310 nan 0.000 0.514 245 N N 0.000 118.743 118.700 0.072 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.175 53.050 0.208 0.000 0.885 245 N CB 0.000 38.723 38.487 0.394 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667