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 7est_1_E 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 0.000 176.133 176.094 0.064 0.000 1.182 16 V CA 0.000 62.339 62.300 0.066 0.000 1.235 16 V CB 0.000 31.852 31.823 0.049 0.000 1.184 17 V N 3.129 123.082 119.914 0.064 0.000 2.567 17 V HA 0.755 4.874 4.120 -0.001 0.000 0.289 17 V C 1.168 177.300 176.094 0.062 0.000 1.049 17 V CA 0.736 63.072 62.300 0.060 0.000 0.969 17 V CB 1.311 33.168 31.823 0.056 0.000 0.995 17 V HN 1.706 nan 8.190 nan 0.000 0.471 18 G N 3.157 111.992 108.800 0.059 0.000 2.256 18 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.272 18 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.272 18 G C 0.329 175.274 174.900 0.075 0.000 1.076 18 G CA 0.023 45.161 45.100 0.064 0.000 0.882 18 G HN 1.354 nan 8.290 nan 0.000 0.497 19 G N -1.110 107.732 108.800 0.069 0.000 2.521 19 G HA2 0.949 4.908 3.960 -0.001 0.000 0.323 19 G HA3 0.949 4.908 3.960 -0.001 0.000 0.323 19 G C 0.018 174.960 174.900 0.071 0.000 1.211 19 G CA 0.302 45.448 45.100 0.075 0.000 0.979 19 G HN 1.345 nan 8.290 nan 0.000 0.490 20 T N -2.197 112.404 114.554 0.078 0.000 2.886 20 T HA 0.496 4.845 4.350 -0.001 0.000 0.292 20 T C -0.337 174.401 174.700 0.062 0.000 1.012 20 T CA -0.696 61.446 62.100 0.070 0.000 0.982 20 T CB 2.164 71.083 68.868 0.084 0.000 1.018 20 T HN 0.591 nan 8.240 nan 0.000 0.451 21 E N 1.651 121.883 120.200 0.053 0.000 2.585 21 E HA 0.334 4.684 4.350 -0.001 0.000 0.252 21 E C 0.521 177.176 176.600 0.091 0.000 0.981 21 E CA -0.361 56.075 56.400 0.061 0.000 0.943 21 E CB 0.278 30.026 29.700 0.079 0.000 0.923 21 E HN 0.846 nan 8.360 nan 0.000 0.486 22 A N 4.493 127.386 122.820 0.121 0.000 2.280 22 A HA 0.121 4.441 4.320 -0.001 0.000 0.268 22 A C 0.114 177.786 177.584 0.148 0.000 1.111 22 A CA -0.316 51.809 52.037 0.148 0.000 0.814 22 A CB 0.743 19.887 19.000 0.239 0.000 1.093 22 A HN 0.796 nan 8.150 nan 0.000 0.498 23 Q N -0.851 118.936 119.800 -0.023 0.000 2.212 23 Q HA 0.243 4.582 4.340 -0.001 0.000 0.238 23 Q C 0.782 176.624 176.000 -0.264 0.000 0.955 23 Q CA -0.671 55.039 55.803 -0.155 0.000 0.906 23 Q CB 0.713 29.352 28.738 -0.166 0.000 1.215 23 Q HN 0.723 nan 8.270 nan 0.000 0.478 24 R N 0.671 120.923 120.500 -0.413 0.000 2.185 24 R HA -0.188 4.152 4.340 -0.001 0.000 0.247 24 R C 0.605 176.919 176.300 0.023 0.000 1.159 24 R CA 1.769 57.695 56.100 -0.290 0.000 0.988 24 R CB -0.062 30.175 30.300 -0.105 0.000 0.871 24 R HN 0.599 nan 8.270 nan 0.000 0.458 25 N N -1.695 116.969 118.700 -0.061 0.000 2.232 25 N HA 0.031 4.771 4.740 -0.001 0.000 0.240 25 N C 0.380 175.756 175.510 -0.224 0.000 1.307 25 N CA -0.016 52.982 53.050 -0.087 0.000 0.859 25 N CB 0.462 38.845 38.487 -0.174 0.000 1.260 25 N HN -0.098 nan 8.380 nan 0.000 0.501 26 S N -0.416 115.076 115.700 -0.346 0.000 2.387 26 S HA 0.004 4.473 4.470 -0.001 0.000 0.226 26 S C -0.034 173.996 174.600 -0.951 0.000 1.026 26 S CA 0.466 58.202 58.200 -0.774 0.000 0.972 26 S CB -0.418 62.133 63.200 -1.082 0.000 0.814 26 S HN 0.517 nan 8.310 nan 0.000 0.477 27 W N 2.204 123.408 121.300 -0.160 0.000 2.492 27 W HA 0.425 5.085 4.660 -0.001 0.000 0.287 27 W C -2.399 174.105 176.519 -0.025 0.000 1.008 27 W CA -1.611 55.629 57.345 -0.174 0.000 1.557 27 W CB 1.195 30.503 29.460 -0.254 0.000 1.419 27 W HN 0.054 nan 8.180 nan 0.000 0.408 28 P HA -0.040 nan 4.420 nan 0.000 0.252 28 P C 1.326 178.722 177.300 0.160 0.000 1.218 28 P CA 0.759 63.942 63.100 0.138 0.000 0.807 28 P CB 0.529 32.262 31.700 0.055 0.000 1.072 29 S N -1.142 114.673 115.700 0.193 0.000 2.515 29 S HA -0.077 4.393 4.470 -0.001 0.000 0.231 29 S C 1.191 175.906 174.600 0.192 0.000 0.987 29 S CA 0.052 58.363 58.200 0.184 0.000 0.936 29 S CB -0.910 62.407 63.200 0.195 0.000 0.766 29 S HN 0.095 nan 8.310 nan 0.000 0.528 30 Q N 2.001 121.937 119.800 0.227 0.000 2.281 30 Q HA 0.459 4.798 4.340 -0.001 0.000 0.267 30 Q C -0.418 175.745 176.000 0.273 0.000 1.053 30 Q CA -0.305 55.635 55.803 0.228 0.000 0.905 30 Q CB 0.086 28.939 28.738 0.191 0.000 1.195 30 Q HN 0.608 nan 8.270 nan 0.000 0.398 31 I N -0.011 120.722 120.570 0.272 0.000 2.863 31 I HA 0.675 4.845 4.170 -0.001 0.000 0.311 31 I C -0.402 175.907 176.117 0.321 0.000 1.026 31 I CA -0.739 60.712 61.300 0.251 0.000 1.077 31 I CB 2.325 40.408 38.000 0.138 0.000 1.262 31 I HN 0.374 nan 8.210 nan 0.000 0.461 32 S N 2.741 118.520 115.700 0.132 0.000 2.442 32 S HA 0.625 5.095 4.470 -0.001 0.000 0.297 32 S C -0.769 173.865 174.600 0.056 0.000 1.131 32 S CA -0.538 57.675 58.200 0.021 0.000 1.092 32 S CB 0.576 63.584 63.200 -0.321 0.000 0.998 32 S HN 0.637 nan 8.310 nan 0.000 0.478 33 L N 5.897 127.165 121.223 0.076 0.000 2.265 33 L HA 0.477 4.817 4.340 -0.001 0.000 0.288 33 L C -0.439 176.464 176.870 0.055 0.000 1.058 33 L CA 0.550 55.417 54.840 0.046 0.000 0.809 33 L CB 0.803 42.875 42.059 0.021 0.000 1.179 33 L HN 0.667 nan 8.230 nan 0.000 0.429 34 Q N 4.489 124.359 119.800 0.117 0.000 2.365 34 Q HA 0.373 4.712 4.340 -0.001 0.000 0.269 34 Q C -1.238 174.997 176.000 0.390 0.000 1.061 34 Q CA -0.642 55.280 55.803 0.198 0.000 0.816 34 Q CB 2.444 31.299 28.738 0.194 0.000 1.325 34 Q HN 0.718 nan 8.270 nan 0.000 0.446 35 Y N -1.022 119.429 120.300 0.253 0.000 3.263 35 Y HA 0.342 4.892 4.550 -0.001 0.000 0.347 35 Y C 1.535 177.373 175.900 -0.103 0.000 1.338 35 Y CA -0.267 57.924 58.100 0.151 0.000 0.884 35 Y CB -0.665 37.813 38.460 0.029 0.000 1.199 35 Y HN 0.582 nan 8.280 nan 0.000 0.852 36 S N -0.069 115.538 115.700 -0.155 0.000 2.531 36 S HA -0.255 4.214 4.470 -0.001 0.000 0.291 36 S C 0.335 174.839 174.600 -0.160 0.000 1.149 36 S CA 1.686 59.809 58.200 -0.129 0.000 1.062 36 S CB -1.187 61.964 63.200 -0.082 0.000 0.820 36 S HN 0.597 nan 8.310 nan 0.000 0.485 37 S N -1.547 114.009 115.700 -0.239 0.000 2.794 37 S HA 0.703 5.172 4.470 -0.001 0.000 0.299 37 S C -1.247 173.108 174.600 -0.408 0.000 1.179 37 S CA -1.130 56.956 58.200 -0.190 0.000 0.838 37 S CB 0.707 63.847 63.200 -0.100 0.000 1.206 37 S HN 0.405 nan 8.310 nan 0.000 0.523 38 W N 0.551 121.747 121.300 -0.173 0.000 2.719 38 W HA 0.802 5.462 4.660 -0.001 0.000 0.352 38 W C -0.206 176.147 176.519 -0.278 0.000 1.085 38 W CA -0.437 56.771 57.345 -0.229 0.000 1.187 38 W CB 1.444 30.804 29.460 -0.167 0.000 1.417 38 W HN 0.831 nan 8.180 nan 0.000 0.557 39 A N 0.784 123.470 122.820 -0.223 0.000 2.475 39 A HA 0.485 4.805 4.320 -0.001 0.000 0.301 39 A C -1.837 175.685 177.584 -0.103 0.000 1.059 39 A CA -0.811 51.080 52.037 -0.244 0.000 0.710 39 A CB 0.924 19.633 19.000 -0.485 0.000 1.288 39 A HN 0.694 nan 8.150 nan 0.000 0.408 40 H N 0.815 119.838 119.070 -0.079 0.000 2.848 40 H HA 0.444 4.999 4.556 -0.001 0.000 0.317 40 H C 0.883 176.270 175.328 0.098 0.000 1.046 40 H CA 1.836 57.860 56.048 -0.041 0.000 1.470 40 H CB 1.254 30.939 29.762 -0.128 0.000 1.483 40 H HN 0.600 nan 8.280 nan 0.000 0.548 41 T N 2.795 117.126 114.554 -0.371 0.000 3.238 41 T HA 0.253 4.602 4.350 -0.001 0.000 0.242 41 T C -0.122 174.280 174.700 -0.496 0.000 0.980 41 T CA 0.623 62.602 62.100 -0.201 0.000 1.235 41 T CB 0.102 69.035 68.868 0.109 0.000 1.069 41 T HN 0.612 nan 8.240 nan 0.000 0.407 42 c N 0.288 118.582 118.600 -0.512 0.000 3.154 42 c HA 0.846 5.415 4.570 -0.001 0.000 0.312 42 c C 1.069 175.155 174.090 -0.007 0.000 1.349 42 c CA -0.856 55.336 56.329 -0.229 0.000 1.518 42 c CB 1.275 43.687 42.510 -0.162 0.000 1.934 42 c HN 0.683 nan 8.230 nan 0.000 0.462 43 G N -0.343 108.550 108.800 0.154 0.000 2.574 43 G HA2 0.770 4.729 3.960 -0.001 0.000 0.248 43 G HA3 0.770 4.729 3.960 -0.001 0.000 0.248 43 G C -0.194 174.788 174.900 0.136 0.000 1.422 43 G CA 0.184 45.441 45.100 0.261 0.000 1.051 43 G HN 1.501 nan 8.290 nan 0.000 0.560 44 G N -3.031 105.855 108.800 0.144 0.000 2.328 44 G HA2 0.478 4.438 3.960 -0.001 0.000 0.295 44 G HA3 0.478 4.438 3.960 -0.001 0.000 0.295 44 G C -1.400 173.563 174.900 0.104 0.000 1.413 44 G CA -0.363 44.794 45.100 0.095 0.000 0.817 44 G HN 0.711 nan 8.290 nan 0.000 0.546 45 T N 1.080 115.686 114.554 0.086 0.000 2.815 45 T HA 0.404 4.753 4.350 -0.001 0.000 0.289 45 T C -0.088 174.676 174.700 0.106 0.000 1.000 45 T CA -0.347 61.808 62.100 0.091 0.000 0.958 45 T CB 1.406 70.306 68.868 0.054 0.000 0.944 45 T HN 0.669 nan 8.240 nan 0.000 0.442 46 L N 5.999 127.292 121.223 0.115 0.000 2.742 46 L HA 0.190 4.529 4.340 -0.001 0.000 0.275 46 L C 1.119 178.056 176.870 0.112 0.000 1.141 46 L CA 0.499 55.408 54.840 0.115 0.000 0.987 46 L CB -0.413 41.708 42.059 0.104 0.000 1.319 46 L HN 0.761 nan 8.230 nan 0.000 0.478 47 I N 0.874 121.518 120.570 0.123 0.000 3.462 47 I HA 0.288 4.457 4.170 -0.001 0.000 0.290 47 I C 0.870 177.045 176.117 0.097 0.000 1.236 47 I CA 0.073 61.430 61.300 0.095 0.000 1.418 47 I CB -0.115 37.923 38.000 0.064 0.000 1.102 47 I HN 0.376 nan 8.210 nan 0.000 0.441 48 R N 0.899 121.496 120.500 0.162 0.000 2.930 48 R HA 0.395 4.735 4.340 -0.001 0.000 0.257 48 R C 0.518 176.909 176.300 0.151 0.000 1.107 48 R CA -0.646 55.550 56.100 0.160 0.000 0.999 48 R CB 0.659 31.108 30.300 0.250 0.000 1.209 48 R HN 0.100 nan 8.270 nan 0.000 0.486 49 Q N 0.869 120.739 119.800 0.117 0.000 2.297 49 Q HA -0.151 4.189 4.340 -0.001 0.000 0.208 49 Q C 0.529 176.568 176.000 0.065 0.000 0.981 49 Q CA 1.666 57.517 55.803 0.080 0.000 0.876 49 Q CB 0.102 28.874 28.738 0.057 0.000 0.921 49 Q HN 0.424 nan 8.270 nan 0.000 0.446 50 N N -1.966 116.788 118.700 0.090 0.000 2.299 50 N HA 0.033 4.773 4.740 -0.001 0.000 0.246 50 N C -1.483 173.979 175.510 -0.079 0.000 1.254 50 N CA -0.162 52.876 53.050 -0.021 0.000 0.879 50 N CB -0.056 38.378 38.487 -0.089 0.000 1.214 50 N HN 0.042 nan 8.380 nan 0.000 0.510 51 W N 0.390 121.692 121.300 0.003 0.000 2.715 51 W HA 0.545 5.204 4.660 -0.001 0.000 0.331 51 W C -0.941 175.586 176.519 0.014 0.000 1.031 51 W CA -0.746 56.600 57.345 0.002 0.000 1.237 51 W CB 1.978 31.432 29.460 -0.011 0.000 1.378 51 W HN -0.292 nan 8.180 nan 0.000 0.454 52 V N 5.539 125.605 119.914 0.254 0.000 2.334 52 V HA 0.256 4.375 4.120 -0.001 0.000 0.281 52 V C 0.391 176.599 176.094 0.191 0.000 1.016 52 V CA -0.972 61.434 62.300 0.177 0.000 0.832 52 V CB 1.130 33.017 31.823 0.106 0.000 0.999 52 V HN 0.627 nan 8.190 nan 0.000 0.439 53 M N 4.812 124.510 119.600 0.162 0.000 2.248 53 M HA 0.301 4.780 4.480 -0.001 0.000 0.345 53 M C 0.119 176.471 176.300 0.087 0.000 1.243 53 M CA 1.184 56.563 55.300 0.133 0.000 1.090 53 M CB 0.731 33.396 32.600 0.108 0.000 1.683 53 M HN 0.823 nan 8.290 nan 0.000 0.450 54 T N 2.847 117.435 114.554 0.056 0.000 2.645 54 T HA 0.726 5.076 4.350 -0.001 0.000 0.300 54 T C -1.536 173.121 174.700 -0.071 0.000 1.210 54 T CA -0.286 61.810 62.100 -0.007 0.000 1.034 54 T CB 1.069 69.928 68.868 -0.015 0.000 1.537 54 T HN 0.842 nan 8.240 nan 0.000 0.492 55 A N 0.740 123.463 122.820 -0.163 0.000 2.401 55 A HA 0.684 5.003 4.320 -0.001 0.000 0.259 55 A C 1.603 179.006 177.584 -0.302 0.000 1.103 55 A CA 0.386 52.260 52.037 -0.271 0.000 0.789 55 A CB -0.031 18.711 19.000 -0.430 0.000 1.035 55 A HN 1.245 nan 8.150 nan 0.000 0.491 56 A N 1.621 124.171 122.820 -0.450 0.000 1.859 56 A HA -0.256 4.064 4.320 -0.001 0.000 0.217 56 A C 1.943 179.254 177.584 -0.455 0.000 1.198 56 A CA 2.168 53.869 52.037 -0.560 0.000 0.629 56 A CB -1.492 16.822 19.000 -1.143 0.000 0.830 56 A HN 1.285 nan 8.150 nan 0.000 0.446 57 H N -0.885 117.741 119.070 -0.741 0.000 2.478 57 H HA -0.268 4.288 4.556 -0.001 0.000 0.294 57 H C 1.895 177.157 175.328 -0.110 0.000 1.125 57 H CA 1.866 57.760 56.048 -0.256 0.000 1.225 57 H CB -0.660 28.949 29.762 -0.255 0.000 1.360 57 H HN 0.475 nan 8.280 nan 0.000 0.519 58 c N 1.127 119.585 118.600 -0.237 0.000 2.486 58 c HA 0.009 4.578 4.570 -0.001 0.000 0.279 58 c C 2.304 176.349 174.090 -0.076 0.000 1.302 58 c CA 0.626 56.838 56.329 -0.195 0.000 1.720 58 c CB -0.464 41.907 42.510 -0.232 0.000 2.030 58 c HN 0.637 nan 8.230 nan 0.000 0.490 59 V N -1.534 118.347 119.914 -0.054 0.000 3.021 59 V HA 0.297 4.416 4.120 -0.001 0.000 0.385 59 V C 0.347 176.460 176.094 0.031 0.000 1.303 59 V CA 0.696 62.992 62.300 -0.006 0.000 1.471 59 V CB -0.713 31.113 31.823 0.004 0.000 1.419 59 V HN 0.250 nan 8.190 nan 0.000 0.551 60 D N 0.558 120.986 120.400 0.046 0.000 2.380 60 D HA 0.145 4.784 4.640 -0.001 0.000 0.212 60 D C 1.142 177.478 176.300 0.060 0.000 1.021 60 D CA 0.367 54.431 54.000 0.106 0.000 0.884 60 D CB 0.445 41.354 40.800 0.182 0.000 1.001 60 D HN 0.297 nan 8.370 nan 0.000 0.506 61 R N 1.182 121.687 120.500 0.008 0.000 2.459 61 R HA 0.178 4.517 4.340 -0.001 0.000 0.281 61 R C -0.439 175.851 176.300 -0.016 0.000 1.050 61 R CA -0.292 55.794 56.100 -0.023 0.000 1.055 61 R CB 0.856 31.102 30.300 -0.090 0.000 1.045 61 R HN -0.134 nan 8.270 nan 0.000 0.495 62 E N 2.899 123.094 120.200 -0.009 0.000 2.053 62 E HA 0.129 4.478 4.350 -0.001 0.000 0.297 62 E C -0.671 175.927 176.600 -0.003 0.000 1.173 62 E CA 0.259 56.661 56.400 0.002 0.000 1.219 62 E CB -0.268 29.436 29.700 0.006 0.000 1.103 62 E HN 0.236 nan 8.360 nan 0.000 0.476 63 L N 0.676 121.903 121.223 0.005 0.000 2.354 63 L HA 0.495 4.835 4.340 -0.001 0.000 0.264 63 L C 0.653 177.567 176.870 0.074 0.000 1.008 63 L CA -1.040 53.818 54.840 0.030 0.000 0.819 63 L CB 2.067 44.128 42.059 0.003 0.000 1.339 63 L HN 0.135 nan 8.230 nan 0.000 0.420 64 T N 0.770 115.367 114.554 0.071 0.000 2.729 64 T HA 0.504 4.853 4.350 -0.001 0.000 0.298 64 T C -0.171 174.677 174.700 0.248 0.000 1.013 64 T CA -0.456 61.710 62.100 0.110 0.000 0.957 64 T CB 0.727 69.628 68.868 0.055 0.000 1.130 64 T HN 0.736 nan 8.240 nan 0.000 0.526 65 R N -1.838 118.770 120.500 0.179 0.000 2.692 65 R HA 0.697 5.036 4.340 -0.001 0.000 0.269 65 R C -2.233 174.020 176.300 -0.078 0.000 1.030 65 R CA -0.936 55.066 56.100 -0.164 0.000 0.882 65 R CB 0.851 30.727 30.300 -0.706 0.000 1.250 65 R HN 0.363 nan 8.270 nan 0.000 0.465 66 V N 1.728 121.595 119.914 -0.079 0.000 2.547 66 V HA 0.477 4.596 4.120 -0.001 0.000 0.299 66 V C -0.590 175.457 176.094 -0.079 0.000 1.040 66 V CA -0.714 61.560 62.300 -0.044 0.000 0.913 66 V CB 1.953 33.764 31.823 -0.020 0.000 0.992 66 V HN 0.558 nan 8.190 nan 0.000 0.449 67 V N 5.519 125.386 119.914 -0.079 0.000 2.326 67 V HA 0.400 4.519 4.120 -0.001 0.000 0.281 67 V C -0.057 175.972 176.094 -0.108 0.000 1.015 67 V CA -0.646 61.547 62.300 -0.178 0.000 0.823 67 V CB 1.529 33.228 31.823 -0.207 0.000 1.009 67 V HN 0.718 nan 8.190 nan 0.000 0.436 68 V N 1.964 121.808 119.914 -0.116 0.000 2.743 68 V HA 0.948 5.068 4.120 -0.001 0.000 0.301 68 V C 1.087 177.151 176.094 -0.050 0.000 1.057 68 V CA 0.374 62.658 62.300 -0.027 0.000 1.006 68 V CB 0.961 32.782 31.823 -0.003 0.000 1.024 68 V HN 1.530 nan 8.190 nan 0.000 0.473 69 G N 1.714 110.542 108.800 0.046 0.000 2.147 69 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 69 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 69 G C -0.088 174.831 174.900 0.032 0.000 1.005 69 G CA 0.488 45.612 45.100 0.041 0.000 0.713 69 G HN 1.376 nan 8.290 nan 0.000 0.515 70 E N -0.848 119.432 120.200 0.133 0.000 2.197 70 E HA 0.680 5.030 4.350 -0.001 0.000 0.281 70 E C 0.734 177.576 176.600 0.403 0.000 0.995 70 E CA -0.685 55.838 56.400 0.204 0.000 0.808 70 E CB 0.813 30.616 29.700 0.172 0.000 1.093 70 E HN 0.391 nan 8.360 nan 0.000 0.394 71 H N 2.737 121.956 119.070 0.249 0.000 2.348 71 H HA 0.333 4.889 4.556 -0.001 0.000 0.233 71 H C -0.540 174.981 175.328 0.323 0.000 0.889 71 H CA 0.021 56.212 56.048 0.238 0.000 1.034 71 H CB 0.624 30.440 29.762 0.089 0.000 1.393 71 H HN 0.398 nan 8.280 nan 0.000 0.422 72 N N 1.045 119.863 118.700 0.196 0.000 2.407 72 N HA 0.116 4.856 4.740 -0.001 0.000 0.277 72 N C 0.594 176.165 175.510 0.101 0.000 0.995 72 N CA -0.083 53.052 53.050 0.141 0.000 0.903 72 N CB 1.381 39.940 38.487 0.119 0.000 1.218 72 N HN 0.319 nan 8.380 nan 0.000 0.487 73 L N 3.399 124.643 121.223 0.035 0.000 1.988 73 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 73 L C 1.360 178.215 176.870 -0.025 0.000 1.071 73 L CA 1.371 56.145 54.840 -0.110 0.000 0.744 73 L CB -0.360 41.523 42.059 -0.293 0.000 0.893 73 L HN 0.537 nan 8.230 nan 0.000 0.433 74 N N -0.844 117.855 118.700 -0.003 0.000 2.512 74 N HA -0.100 4.639 4.740 -0.001 0.000 0.183 74 N C 0.430 175.954 175.510 0.023 0.000 1.073 74 N CA 0.320 53.376 53.050 0.010 0.000 0.911 74 N CB 0.062 38.559 38.487 0.016 0.000 0.964 74 N HN 0.374 nan 8.380 nan 0.000 0.447 75 Q N 0.142 119.964 119.800 0.036 0.000 2.423 75 Q HA 0.308 4.648 4.340 -0.001 0.000 0.278 75 Q C -1.554 174.474 176.000 0.048 0.000 1.097 75 Q CA -0.985 54.841 55.803 0.039 0.000 0.809 75 Q CB 1.117 29.881 28.738 0.043 0.000 1.391 75 Q HN -0.016 nan 8.270 nan 0.000 0.428 76 N N 1.798 120.522 118.700 0.041 0.000 2.411 76 N HA 0.117 4.857 4.740 -0.001 0.000 0.259 76 N C -0.616 174.908 175.510 0.023 0.000 1.103 76 N CA 0.389 53.465 53.050 0.044 0.000 0.954 76 N CB 0.649 39.159 38.487 0.037 0.000 1.085 76 N HN 0.679 nan 8.380 nan 0.000 0.485 77 N N 2.195 120.901 118.700 0.010 0.000 2.373 77 N HA 0.171 4.910 4.740 -0.001 0.000 0.181 77 N C 0.890 176.352 175.510 -0.080 0.000 1.082 77 N CA 0.473 53.507 53.050 -0.027 0.000 0.885 77 N CB 0.420 38.891 38.487 -0.028 0.000 0.977 77 N HN 0.747 nan 8.380 nan 0.000 0.462 78 G N 0.072 108.834 108.800 -0.063 0.000 2.179 78 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 78 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 78 G C 0.898 175.719 174.900 -0.131 0.000 0.977 78 G CA 1.068 46.121 45.100 -0.078 0.000 0.641 78 G HN 0.462 nan 8.290 nan 0.000 0.533 79 T N -2.122 112.318 114.554 -0.190 0.000 3.043 79 T HA 0.491 4.841 4.350 -0.001 0.000 0.272 79 T C 0.358 174.954 174.700 -0.173 0.000 0.990 79 T CA 0.494 62.439 62.100 -0.258 0.000 0.897 79 T CB 0.911 69.443 68.868 -0.559 0.000 1.111 79 T HN 0.345 nan 8.240 nan 0.000 0.529 80 E N 1.896 121.985 120.200 -0.184 0.000 2.301 80 E HA 0.509 4.858 4.350 -0.001 0.000 0.275 80 E C -0.397 175.978 176.600 -0.374 0.000 1.030 80 E CA -0.237 55.957 56.400 -0.343 0.000 0.852 80 E CB 0.848 30.211 29.700 -0.562 0.000 1.060 80 E HN 0.403 nan 8.360 nan 0.000 0.401 81 Q N 1.755 121.301 119.800 -0.424 0.000 2.340 81 Q HA 0.402 4.741 4.340 -0.001 0.000 0.268 81 Q C -1.267 174.453 176.000 -0.466 0.000 1.031 81 Q CA -0.686 54.934 55.803 -0.305 0.000 0.804 81 Q CB 1.650 30.310 28.738 -0.129 0.000 1.286 81 Q HN 0.527 nan 8.270 nan 0.000 0.448 82 Y N 0.735 120.971 120.300 -0.107 0.000 2.328 82 Y HA 0.573 5.123 4.550 -0.001 0.000 0.337 82 Y C -0.357 175.448 175.900 -0.158 0.000 0.966 82 Y CA -0.906 57.089 58.100 -0.175 0.000 1.136 82 Y CB 1.785 40.105 38.460 -0.234 0.000 1.170 82 Y HN 0.334 nan 8.280 nan 0.000 0.470 83 V N 3.149 123.032 119.914 -0.051 0.000 2.686 83 V HA 0.786 4.906 4.120 -0.001 0.000 0.306 83 V C -0.114 175.929 176.094 -0.085 0.000 1.065 83 V CA -0.550 61.715 62.300 -0.060 0.000 0.894 83 V CB 1.759 33.550 31.823 -0.053 0.000 1.004 83 V HN 0.879 nan 8.190 nan 0.000 0.424 84 G N 4.524 113.280 108.800 -0.073 0.000 2.467 84 G HA2 0.473 4.432 3.960 -0.001 0.000 0.257 84 G HA3 0.473 4.432 3.960 -0.001 0.000 0.257 84 G C -0.411 174.463 174.900 -0.043 0.000 1.227 84 G CA -0.345 44.722 45.100 -0.054 0.000 0.835 84 G HN 0.884 nan 8.290 nan 0.000 0.556 85 V N 2.268 122.171 119.914 -0.017 0.000 2.470 85 V HA 0.054 4.173 4.120 -0.001 0.000 0.276 85 V C 1.291 177.359 176.094 -0.043 0.000 1.040 85 V CA 0.066 62.345 62.300 -0.034 0.000 1.008 85 V CB 1.147 32.970 31.823 0.000 0.000 0.990 85 V HN 0.995 nan 8.190 nan 0.000 0.477 86 Q N 4.059 123.802 119.800 -0.095 0.000 2.084 86 Q HA 0.098 4.437 4.340 -0.001 0.000 0.194 86 Q C 0.866 176.811 176.000 -0.092 0.000 0.969 86 Q CA 0.938 56.685 55.803 -0.095 0.000 0.829 86 Q CB 0.407 29.062 28.738 -0.137 0.000 0.904 86 Q HN 0.665 nan 8.270 nan 0.000 0.464 87 K N 0.515 120.829 120.400 -0.143 0.000 2.471 87 K HA 0.404 4.724 4.320 -0.001 0.000 0.252 87 K C -1.595 174.965 176.600 -0.067 0.000 0.938 87 K CA -0.357 55.870 56.287 -0.100 0.000 0.796 87 K CB 1.384 33.809 32.500 -0.126 0.000 1.161 87 K HN 0.072 nan 8.250 nan 0.000 0.425 88 I N 4.705 125.279 120.570 0.006 0.000 2.330 88 I HA 0.209 4.379 4.170 -0.001 0.000 0.286 88 I C -0.691 175.488 176.117 0.105 0.000 1.025 88 I CA -0.975 60.358 61.300 0.055 0.000 1.197 88 I CB 1.680 39.712 38.000 0.053 0.000 1.358 88 I HN 0.217 nan 8.210 nan 0.000 0.467 89 V N 7.566 127.580 119.914 0.166 0.000 2.328 89 V HA 0.279 4.399 4.120 -0.001 0.000 0.278 89 V C 0.263 176.536 176.094 0.298 0.000 1.021 89 V CA -0.689 61.739 62.300 0.213 0.000 0.838 89 V CB 1.414 33.367 31.823 0.217 0.000 0.999 89 V HN 0.524 nan 8.190 nan 0.000 0.447 90 V N 2.071 122.147 119.914 0.270 0.000 2.837 90 V HA 0.510 4.630 4.120 -0.001 0.000 0.310 90 V C 0.502 176.811 176.094 0.358 0.000 1.059 90 V CA -0.753 61.705 62.300 0.264 0.000 1.004 90 V CB 1.382 33.317 31.823 0.187 0.000 1.045 90 V HN 0.870 nan 8.190 nan 0.000 0.465 91 H N 4.038 123.143 119.070 0.059 0.000 3.070 91 H HA 0.128 4.684 4.556 -0.001 0.000 0.313 91 H C -1.814 173.543 175.328 0.048 0.000 0.997 91 H CA -0.545 55.388 56.048 -0.191 0.000 1.438 91 H CB 1.673 31.150 29.762 -0.475 0.000 1.455 91 H HN 0.563 nan 8.280 nan 0.000 0.575 92 P HA -0.191 nan 4.420 nan 0.000 0.217 92 P C 0.389 177.728 177.300 0.064 0.000 1.148 92 P CA 1.334 64.388 63.100 -0.076 0.000 0.834 92 P CB 0.036 31.575 31.700 -0.270 0.000 0.783 93 Y N -3.237 117.000 120.300 -0.105 0.000 2.468 93 Y HA 0.125 4.674 4.550 -0.001 0.000 0.268 93 Y C 0.839 176.686 175.900 -0.088 0.000 1.177 93 Y CA -1.452 56.522 58.100 -0.209 0.000 1.265 93 Y CB -0.932 37.139 38.460 -0.649 0.000 1.103 93 Y HN 0.107 nan 8.280 nan 0.000 0.522 94 W N 2.742 124.132 121.300 0.150 0.000 2.356 94 W HA 0.175 4.835 4.660 -0.000 0.000 0.311 94 W C -0.621 175.954 176.519 0.092 0.000 1.328 94 W CA -0.136 57.297 57.345 0.147 0.000 1.251 94 W CB 0.567 30.096 29.460 0.114 0.000 1.280 94 W HN -0.038 nan 8.180 nan 0.000 0.524 95 N N 4.516 122.754 118.700 -0.770 0.000 2.469 95 N HA 0.059 4.798 4.740 -0.001 0.000 0.253 95 N C 1.004 175.744 175.510 -1.284 0.000 0.970 95 N CA 0.090 52.665 53.050 -0.791 0.000 0.940 95 N CB 1.318 39.572 38.487 -0.389 0.000 1.128 95 N HN 0.425 nan 8.380 nan 0.000 0.503 96 T N 1.149 115.021 114.554 -1.136 0.000 2.718 96 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 96 T C 0.505 174.999 174.700 -0.343 0.000 1.033 96 T CA 1.361 63.120 62.100 -0.569 0.000 1.151 96 T CB 0.013 68.779 68.868 -0.170 0.000 0.853 96 T HN 0.521 nan 8.240 nan 0.000 0.466 97 D N 1.012 121.226 120.400 -0.310 0.000 2.434 97 D HA 0.219 4.858 4.640 -0.001 0.000 0.232 97 D C 0.331 176.498 176.300 -0.222 0.000 1.166 97 D CA 0.178 54.055 54.000 -0.205 0.000 0.830 97 D CB 0.258 40.970 40.800 -0.146 0.000 0.960 97 D HN 0.364 nan 8.370 nan 0.000 0.497 98 D N -1.778 118.441 120.400 -0.301 0.000 3.435 98 D HA 0.410 5.050 4.640 -0.001 0.000 0.352 98 D C -0.014 176.128 176.300 -0.263 0.000 1.460 98 D CA 0.548 54.396 54.000 -0.254 0.000 0.935 98 D CB 0.617 41.291 40.800 -0.210 0.000 1.468 98 D HN -0.112 nan 8.370 nan 0.000 0.573 99 A N -1.286 121.469 122.820 -0.107 0.000 3.608 99 A HA 0.269 4.588 4.320 -0.001 0.000 0.223 99 A C 1.546 178.964 177.584 -0.276 0.000 0.836 99 A CA 1.566 53.541 52.037 -0.103 0.000 1.868 99 A CB -2.169 16.832 19.000 0.002 0.000 0.811 99 A HN 2.030 nan 8.150 nan 0.000 0.690 100 G N -2.624 106.083 108.800 -0.156 0.000 2.418 100 G HA2 0.278 4.237 3.960 -0.001 0.000 0.206 100 G HA3 0.278 4.237 3.960 -0.001 0.000 0.206 100 G C 0.415 175.305 174.900 -0.016 0.000 1.202 100 G CA 0.695 45.664 45.100 -0.219 0.000 1.061 100 G HN 1.895 nan 8.290 nan 0.000 0.563 101 Y N -0.708 119.613 120.300 0.035 0.000 4.409 101 Y HA -0.174 4.376 4.550 -0.001 0.000 0.228 101 Y C 0.866 176.625 175.900 -0.234 0.000 1.108 101 Y CA 1.056 58.989 58.100 -0.279 0.000 1.955 101 Y CB -1.924 36.498 38.460 -0.063 0.000 1.615 101 Y HN 0.819 nan 8.280 nan 0.000 0.665 102 D N 1.727 122.073 120.400 -0.090 0.000 2.558 102 D HA 0.391 5.031 4.640 -0.001 0.000 0.221 102 D C -0.012 176.029 176.300 -0.431 0.000 1.143 102 D CA 0.265 54.053 54.000 -0.354 0.000 1.010 102 D CB -0.402 40.317 40.800 -0.135 0.000 1.068 102 D HN 0.509 nan 8.370 nan 0.000 0.511 103 I N 1.048 121.329 120.570 -0.483 0.000 2.753 103 I HA 0.512 4.682 4.170 -0.001 0.000 0.291 103 I C -2.133 173.874 176.117 -0.184 0.000 1.425 103 I CA -0.458 60.631 61.300 -0.352 0.000 1.039 103 I CB 1.865 39.574 38.000 -0.486 0.000 1.349 103 I HN 0.239 nan 8.210 nan 0.000 0.430 104 A N 7.629 130.454 122.820 0.009 0.000 2.455 104 A HA 0.783 5.103 4.320 -0.001 0.000 0.300 104 A C -1.946 175.793 177.584 0.259 0.000 1.040 104 A CA -0.500 51.649 52.037 0.187 0.000 0.697 104 A CB 1.725 20.758 19.000 0.056 0.000 1.265 104 A HN 0.630 nan 8.150 nan 0.000 0.407 105 L N 2.515 123.948 121.223 0.350 0.000 2.282 105 L HA 0.492 4.832 4.340 -0.001 0.000 0.288 105 L C -0.832 176.257 176.870 0.364 0.000 1.033 105 L CA -0.386 54.668 54.840 0.357 0.000 0.807 105 L CB 1.342 43.572 42.059 0.285 0.000 1.209 105 L HN 0.594 nan 8.230 nan 0.000 0.423 106 L N 4.350 125.731 121.223 0.263 0.000 2.280 106 L HA 0.525 4.864 4.340 -0.001 0.000 0.287 106 L C 0.106 176.854 176.870 -0.202 0.000 1.023 106 L CA -0.498 54.368 54.840 0.043 0.000 0.819 106 L CB 1.288 43.362 42.059 0.026 0.000 1.212 106 L HN 0.588 nan 8.230 nan 0.000 0.420 107 R N 3.742 123.855 120.500 -0.646 0.000 2.265 107 R HA 0.542 4.882 4.340 -0.001 0.000 0.314 107 R C -0.856 175.145 176.300 -0.499 0.000 1.053 107 R CA -0.495 54.954 56.100 -1.086 0.000 0.931 107 R CB 0.738 30.250 30.300 -1.313 0.000 1.024 107 R HN 0.594 nan 8.270 nan 0.000 0.457 108 L N 3.388 124.380 121.223 -0.386 0.000 2.379 108 L HA 0.353 4.692 4.340 -0.001 0.000 0.269 108 L C 1.388 178.154 176.870 -0.172 0.000 1.084 108 L CA -0.452 54.269 54.840 -0.199 0.000 0.802 108 L CB 1.496 43.480 42.059 -0.126 0.000 1.175 108 L HN 0.785 nan 8.230 nan 0.000 0.448 109 A N 1.201 123.954 122.820 -0.111 0.000 1.969 109 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 109 A C 0.882 178.424 177.584 -0.069 0.000 1.169 109 A CA 1.045 53.032 52.037 -0.085 0.000 0.635 109 A CB -0.070 18.897 19.000 -0.055 0.000 0.810 109 A HN 0.753 nan 8.150 nan 0.000 0.445 110 Q N -0.124 119.639 119.800 -0.062 0.000 2.351 110 Q HA 0.462 4.801 4.340 -0.001 0.000 0.273 110 Q C -0.816 175.157 176.000 -0.045 0.000 1.077 110 Q CA -0.451 55.326 55.803 -0.043 0.000 0.843 110 Q CB 1.879 30.599 28.738 -0.029 0.000 1.367 110 Q HN 0.409 nan 8.270 nan 0.000 0.449 111 S N -0.154 115.531 115.700 -0.026 0.000 2.565 111 S HA 0.476 4.946 4.470 -0.001 0.000 0.274 111 S C 0.470 175.068 174.600 -0.003 0.000 1.309 111 S CA -0.854 57.341 58.200 -0.009 0.000 1.043 111 S CB 0.787 63.992 63.200 0.008 0.000 0.939 111 S HN 0.450 nan 8.310 nan 0.000 0.504 112 V N -0.015 119.901 119.914 0.004 0.000 2.743 112 V HA 0.547 4.667 4.120 -0.001 0.000 0.301 112 V C 0.289 176.391 176.094 0.014 0.000 1.057 112 V CA -0.870 61.432 62.300 0.004 0.000 1.006 112 V CB 0.599 32.422 31.823 -0.000 0.000 1.024 112 V HN 0.855 nan 8.190 nan 0.000 0.473 113 T N 5.372 119.933 114.554 0.012 0.000 2.853 113 T HA 0.350 4.700 4.350 -0.001 0.000 0.298 113 T C 0.071 174.786 174.700 0.026 0.000 0.978 113 T CA 0.147 62.258 62.100 0.018 0.000 1.152 113 T CB -0.242 68.637 68.868 0.018 0.000 0.914 113 T HN 0.543 nan 8.240 nan 0.000 0.539 114 L N 4.820 126.058 121.223 0.025 0.000 2.371 114 L HA 0.489 4.828 4.340 -0.001 0.000 0.272 114 L C 0.628 177.510 176.870 0.020 0.000 1.124 114 L CA -0.489 54.366 54.840 0.025 0.000 0.816 114 L CB 0.470 42.541 42.059 0.020 0.000 1.129 114 L HN 0.854 nan 8.230 nan 0.000 0.448 115 N N -1.187 117.522 118.700 0.016 0.000 3.441 115 N HA 0.069 4.809 4.740 -0.001 0.000 0.313 115 N C 0.108 175.573 175.510 -0.075 0.000 1.526 115 N CA -0.185 52.862 53.050 -0.005 0.000 0.871 115 N CB 0.310 38.827 38.487 0.049 0.000 1.779 115 N HN 0.277 nan 8.380 nan 0.000 0.529 116 S N -2.051 113.514 115.700 -0.226 0.000 2.481 116 S HA -0.023 4.447 4.470 -0.001 0.000 0.231 116 S C 0.542 174.841 174.600 -0.502 0.000 0.996 116 S CA 0.728 58.666 58.200 -0.435 0.000 0.942 116 S CB -0.769 62.040 63.200 -0.652 0.000 0.768 116 S HN 0.551 nan 8.310 nan 0.000 0.520 117 Y N 0.674 120.967 120.300 -0.012 0.000 2.449 117 Y HA 0.514 5.064 4.550 -0.001 0.000 0.254 117 Y C 0.263 176.174 175.900 0.018 0.000 1.140 117 Y CA -0.597 57.502 58.100 -0.001 0.000 1.272 117 Y CB 0.674 39.132 38.460 -0.003 0.000 1.114 117 Y HN 0.090 nan 8.280 nan 0.000 0.525 118 V N 1.161 121.145 119.914 0.116 0.000 2.516 118 V HA 0.392 4.512 4.120 -0.001 0.000 0.271 118 V C -0.904 175.225 176.094 0.059 0.000 0.992 118 V CA -0.591 61.765 62.300 0.094 0.000 0.857 118 V CB 1.216 33.088 31.823 0.082 0.000 1.047 118 V HN -0.042 nan 8.190 nan 0.000 0.455 119 Q N 2.177 122.016 119.800 0.064 0.000 2.451 119 Q HA 0.674 5.014 4.340 -0.001 0.000 0.281 119 Q C -0.851 175.195 176.000 0.076 0.000 1.099 119 Q CA -0.627 55.208 55.803 0.054 0.000 0.806 119 Q CB 2.382 31.141 28.738 0.036 0.000 1.419 119 Q HN 0.643 nan 8.270 nan 0.000 0.427 120 L N 1.796 123.060 121.223 0.068 0.000 2.455 120 L HA 0.374 4.714 4.340 -0.001 0.000 0.272 120 L C 0.794 177.719 176.870 0.093 0.000 1.174 120 L CA -0.137 54.749 54.840 0.077 0.000 0.869 120 L CB 0.183 42.279 42.059 0.061 0.000 1.130 120 L HN 0.717 nan 8.230 nan 0.000 0.474 121 G N 3.088 111.952 108.800 0.106 0.000 2.467 121 G HA2 0.399 4.359 3.960 -0.001 0.000 0.257 121 G HA3 0.399 4.359 3.960 -0.001 0.000 0.257 121 G C -0.296 174.656 174.900 0.086 0.000 1.227 121 G CA -0.418 44.756 45.100 0.122 0.000 0.835 121 G HN 0.357 nan 8.290 nan 0.000 0.556 122 V N 2.744 122.714 119.914 0.093 0.000 2.481 122 V HA 0.333 4.453 4.120 -0.001 0.000 0.286 122 V C 0.455 176.557 176.094 0.013 0.000 1.042 122 V CA -0.479 61.855 62.300 0.058 0.000 0.928 122 V CB 1.257 33.126 31.823 0.077 0.000 0.986 122 V HN 0.498 nan 8.190 nan 0.000 0.462 123 L N 6.702 127.920 121.223 -0.009 0.000 2.322 123 L HA 0.512 4.852 4.340 -0.001 0.000 0.279 123 L C -1.845 174.982 176.870 -0.072 0.000 1.036 123 L CA -1.712 53.098 54.840 -0.049 0.000 0.807 123 L CB 1.785 43.833 42.059 -0.019 0.000 1.226 123 L HN 0.468 nan 8.230 nan 0.000 0.433 124 P HA 0.102 nan 4.420 nan 0.000 0.271 124 P C -0.681 176.614 177.300 -0.007 0.000 1.244 124 P CA -0.445 62.600 63.100 -0.091 0.000 0.793 124 P CB 0.722 32.334 31.700 -0.148 0.000 0.984 125 R N -0.121 120.397 120.500 0.030 0.000 2.531 125 R HA 0.454 4.794 4.340 -0.001 0.000 0.273 125 R C 0.087 176.405 176.300 0.031 0.000 1.070 125 R CA -0.451 55.666 56.100 0.028 0.000 1.112 125 R CB 0.872 31.189 30.300 0.029 0.000 1.049 125 R HN 0.604 nan 8.270 nan 0.000 0.508 126 A N 0.696 123.529 122.820 0.022 0.000 2.477 126 A HA 0.395 4.715 4.320 -0.001 0.000 0.246 126 A C 1.155 178.743 177.584 0.008 0.000 1.078 126 A CA 0.819 52.865 52.037 0.015 0.000 0.770 126 A CB 0.029 19.037 19.000 0.014 0.000 1.011 126 A HN 0.910 nan 8.150 nan 0.000 0.494 127 G N 1.290 110.087 108.800 -0.005 0.000 2.241 127 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.244 127 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.244 127 G C 0.663 175.563 174.900 -0.001 0.000 0.998 127 G CA 0.526 45.619 45.100 -0.011 0.000 0.621 127 G HN 1.271 nan 8.290 nan 0.000 0.519 128 T N 2.718 117.287 114.554 0.024 0.000 2.784 128 T HA 0.462 4.812 4.350 -0.001 0.000 0.291 128 T C 0.447 175.161 174.700 0.023 0.000 0.942 128 T CA 0.130 62.254 62.100 0.039 0.000 1.161 128 T CB -0.127 68.796 68.868 0.091 0.000 0.885 128 T HN 0.249 nan 8.240 nan 0.000 0.534 129 I N 6.146 126.709 120.570 -0.011 0.000 2.354 129 I HA 0.332 4.501 4.170 -0.001 0.000 0.292 129 I C 0.498 176.576 176.117 -0.065 0.000 0.989 129 I CA -0.850 60.429 61.300 -0.035 0.000 1.188 129 I CB 1.279 39.262 38.000 -0.029 0.000 1.342 129 I HN 0.507 nan 8.210 nan 0.000 0.457 130 L N 4.659 125.817 121.223 -0.108 0.000 2.439 130 L HA 0.392 4.732 4.340 -0.001 0.000 0.269 130 L C 0.843 177.661 176.870 -0.086 0.000 1.179 130 L CA -0.287 54.467 54.840 -0.143 0.000 0.828 130 L CB 0.707 42.637 42.059 -0.215 0.000 1.106 130 L HN 0.709 nan 8.230 nan 0.000 0.467 131 A N 2.190 124.964 122.820 -0.076 0.000 2.316 131 A HA 0.231 4.550 4.320 -0.001 0.000 0.284 131 A C -0.063 177.490 177.584 -0.052 0.000 1.115 131 A CA -0.529 51.477 52.037 -0.050 0.000 0.812 131 A CB 0.181 19.158 19.000 -0.039 0.000 1.064 131 A HN 0.791 nan 8.150 nan 0.000 0.489 132 N N 0.995 119.671 118.700 -0.040 0.000 2.429 132 N HA 0.143 4.882 4.740 -0.001 0.000 0.271 132 N C 0.286 175.774 175.510 -0.037 0.000 1.272 132 N CA 0.996 54.020 53.050 -0.042 0.000 0.921 132 N CB -0.289 38.174 38.487 -0.040 0.000 1.128 132 N HN 0.767 nan 8.380 nan 0.000 0.481 133 N N 0.187 118.858 118.700 -0.049 0.000 2.932 133 N HA -0.158 4.581 4.740 -0.001 0.000 0.159 133 N C -1.293 174.177 175.510 -0.068 0.000 1.217 133 N CA 0.219 53.241 53.050 -0.046 0.000 1.411 133 N CB -0.765 37.715 38.487 -0.012 0.000 1.028 133 N HN 0.336 nan 8.380 nan 0.000 0.633 134 S N 2.858 118.509 115.700 -0.082 0.000 2.931 134 S HA 0.000 4.470 4.470 -0.001 0.000 0.342 134 S C -2.342 172.185 174.600 -0.123 0.000 1.220 134 S CA -0.069 58.077 58.200 -0.090 0.000 1.045 134 S CB 0.175 63.299 63.200 -0.127 0.000 0.758 134 S HN 0.131 nan 8.310 nan 0.000 0.508 135 P HA 0.198 nan 4.420 nan 0.000 0.265 135 P C -0.791 176.461 177.300 -0.080 0.000 1.222 135 P CA -0.134 62.941 63.100 -0.043 0.000 0.767 135 P CB -0.061 31.756 31.700 0.195 0.000 0.801 136 c N 4.473 122.859 118.600 -0.356 0.000 2.797 136 c HA 0.529 5.098 4.570 -0.001 0.000 0.306 136 c C -0.634 173.190 174.090 -0.442 0.000 1.207 136 c CA -0.459 55.726 56.329 -0.240 0.000 1.507 136 c CB 1.225 43.577 42.510 -0.264 0.000 2.028 136 c HN 0.502 nan 8.230 nan 0.000 0.475 137 Y N 1.616 121.860 120.300 -0.093 0.000 2.364 137 Y HA 0.634 5.183 4.550 -0.001 0.000 0.340 137 Y C 0.187 175.943 175.900 -0.241 0.000 0.975 137 Y CA -0.591 57.416 58.100 -0.153 0.000 1.089 137 Y CB 1.139 39.449 38.460 -0.251 0.000 1.192 137 Y HN 0.601 nan 8.280 nan 0.000 0.454 138 I N 3.919 124.484 120.570 -0.007 0.000 2.353 138 I HA 0.421 4.591 4.170 -0.001 0.000 0.293 138 I C -0.549 175.537 176.117 -0.052 0.000 0.992 138 I CA -0.231 61.068 61.300 -0.002 0.000 1.268 138 I CB 0.837 38.917 38.000 0.134 0.000 1.387 138 I HN 0.778 nan 8.210 nan 0.000 0.478 139 T N 3.040 117.530 114.554 -0.107 0.000 2.841 139 T HA 0.897 5.247 4.350 -0.001 0.000 0.283 139 T C -0.323 174.312 174.700 -0.107 0.000 1.000 139 T CA -0.674 61.321 62.100 -0.175 0.000 0.977 139 T CB 1.818 70.489 68.868 -0.329 0.000 0.979 139 T HN 0.928 nan 8.240 nan 0.000 0.446 140 G N 0.592 109.298 108.800 -0.157 0.000 2.441 140 G HA2 0.424 4.383 3.960 -0.001 0.000 0.294 140 G HA3 0.424 4.383 3.960 -0.001 0.000 0.294 140 G C -1.026 173.807 174.900 -0.113 0.000 1.393 140 G CA -0.883 44.168 45.100 -0.081 0.000 0.796 140 G HN 0.646 nan 8.290 nan 0.000 0.494 141 W N 0.880 122.159 121.300 -0.035 0.000 3.132 141 W HA 0.332 4.991 4.660 -0.001 0.000 0.364 141 W C 1.228 177.742 176.519 -0.009 0.000 1.129 141 W CA -0.076 57.194 57.345 -0.126 0.000 1.815 141 W CB 0.836 30.034 29.460 -0.437 0.000 1.099 141 W HN 0.805 nan 8.180 nan 0.000 0.605 142 G N 1.235 110.209 108.800 0.290 0.000 2.647 142 G HA2 0.220 4.180 3.960 -0.001 0.000 0.271 142 G HA3 0.220 4.180 3.960 -0.001 0.000 0.271 142 G C 0.105 175.101 174.900 0.161 0.000 1.300 142 G CA -0.621 44.620 45.100 0.236 0.000 0.997 142 G HN -0.062 nan 8.290 nan 0.000 0.533 143 L N -0.028 121.276 121.223 0.134 0.000 2.525 143 L HA 0.060 4.399 4.340 -0.001 0.000 0.278 143 L C 1.774 178.696 176.870 0.086 0.000 1.218 143 L CA 0.326 55.228 54.840 0.103 0.000 0.878 143 L CB 0.496 42.608 42.059 0.089 0.000 1.127 143 L HN 0.745 nan 8.230 nan 0.000 0.492 144 T N -0.856 113.744 114.554 0.076 0.000 3.086 144 T HA 0.228 4.577 4.350 -0.001 0.000 0.250 144 T C 0.731 175.464 174.700 0.056 0.000 1.074 144 T CA -0.228 61.911 62.100 0.064 0.000 0.988 144 T CB 0.217 69.121 68.868 0.060 0.000 0.988 144 T HN 0.454 nan 8.240 nan 0.000 0.530 148 N N 0.322 119.049 118.700 0.046 0.000 2.708 148 N HA -0.173 4.567 4.740 -0.001 0.000 0.251 148 N C 0.873 176.410 175.510 0.044 0.000 1.123 148 N CA 1.746 54.822 53.050 0.043 0.000 0.739 148 N CB -0.793 37.715 38.487 0.035 0.000 1.113 148 N HN 0.899 nan 8.380 nan 0.000 0.561 149 G N -1.128 107.702 108.800 0.049 0.000 3.286 149 G HA2 0.438 4.397 3.960 -0.001 0.000 0.173 149 G HA3 0.438 4.397 3.960 -0.001 0.000 0.173 149 G C -0.251 174.682 174.900 0.056 0.000 1.704 149 G CA 0.185 45.314 45.100 0.049 0.000 1.041 149 G HN 0.267 nan 8.290 nan 0.000 0.561 150 Q N -1.387 118.450 119.800 0.062 0.000 2.435 150 Q HA 0.464 4.803 4.340 -0.001 0.000 0.282 150 Q C -1.200 174.850 176.000 0.083 0.000 1.020 150 Q CA -0.650 55.194 55.803 0.068 0.000 0.820 150 Q CB 2.298 31.070 28.738 0.057 0.000 1.436 150 Q HN 0.352 nan 8.270 nan 0.000 0.395 151 L N 1.488 122.769 121.223 0.097 0.000 2.436 151 L HA 0.534 4.873 4.340 -0.001 0.000 0.265 151 L C 0.166 177.104 176.870 0.112 0.000 1.168 151 L CA -0.470 54.445 54.840 0.125 0.000 0.815 151 L CB 0.917 43.069 42.059 0.155 0.000 1.109 151 L HN 0.690 nan 8.230 nan 0.000 0.462 152 A N 1.968 124.871 122.820 0.139 0.000 2.363 152 A HA 0.197 4.517 4.320 -0.001 0.000 0.270 152 A C 0.856 178.548 177.584 0.179 0.000 1.121 152 A CA -0.342 51.774 52.037 0.132 0.000 0.800 152 A CB 0.625 19.691 19.000 0.109 0.000 1.052 152 A HN 0.914 nan 8.150 nan 0.000 0.493 153 Q N 0.514 120.385 119.800 0.119 0.000 2.135 153 Q HA -0.099 4.241 4.340 -0.001 0.000 0.204 153 Q C 0.366 176.470 176.000 0.173 0.000 0.981 153 Q CA 1.743 57.612 55.803 0.111 0.000 0.856 153 Q CB -0.265 28.514 28.738 0.069 0.000 0.902 153 Q HN 0.920 nan 8.270 nan 0.000 0.425 154 T N -1.526 113.090 114.554 0.105 0.000 2.861 154 T HA 0.437 4.787 4.350 -0.001 0.000 0.287 154 T C -0.417 174.085 174.700 -0.330 0.000 1.003 154 T CA -1.011 61.029 62.100 -0.100 0.000 0.977 154 T CB 1.795 70.609 68.868 -0.090 0.000 0.996 154 T HN 0.035 nan 8.240 nan 0.000 0.448 155 L N 2.970 123.718 121.223 -0.792 0.000 2.678 155 L HA 0.129 4.469 4.340 -0.001 0.000 0.285 155 L C -0.022 176.595 176.870 -0.422 0.000 1.233 155 L CA 1.157 55.401 54.840 -0.994 0.000 0.920 155 L CB -0.121 41.385 42.059 -0.922 0.000 1.176 155 L HN 0.658 nan 8.230 nan 0.000 0.495 156 Q N 4.384 123.988 119.800 -0.327 0.000 2.359 156 Q HA 0.515 4.855 4.340 -0.001 0.000 0.275 156 Q C -1.104 174.853 176.000 -0.072 0.000 1.082 156 Q CA -0.658 55.076 55.803 -0.115 0.000 0.849 156 Q CB 2.144 30.845 28.738 -0.062 0.000 1.377 156 Q HN 0.773 nan 8.270 nan 0.000 0.452 157 Q N -0.904 118.910 119.800 0.024 0.000 2.421 157 Q HA 0.906 5.245 4.340 -0.001 0.000 0.280 157 Q C -1.720 174.365 176.000 0.141 0.000 1.085 157 Q CA -1.110 54.737 55.803 0.073 0.000 0.807 157 Q CB 2.315 31.145 28.738 0.153 0.000 1.405 157 Q HN 0.560 nan 8.270 nan 0.000 0.419 158 A N 1.202 124.132 122.820 0.183 0.000 2.572 158 A HA 0.540 4.860 4.320 -0.001 0.000 0.295 158 A C -2.193 175.535 177.584 0.239 0.000 1.072 158 A CA -0.671 51.486 52.037 0.200 0.000 0.691 158 A CB 1.379 20.455 19.000 0.126 0.000 1.291 158 A HN 0.700 nan 8.150 nan 0.000 0.404 159 Y N 1.468 121.804 120.300 0.061 0.000 2.393 159 Y HA 0.561 5.111 4.550 -0.001 0.000 0.338 159 Y C -0.889 174.952 175.900 -0.098 0.000 1.029 159 Y CA -0.557 57.465 58.100 -0.131 0.000 1.239 159 Y CB 0.912 39.311 38.460 -0.103 0.000 1.170 159 Y HN 0.455 nan 8.280 nan 0.000 0.515 160 L N 10.357 131.274 121.223 -0.509 0.000 2.490 160 L HA 0.444 4.784 4.340 -0.001 0.000 0.256 160 L C -2.526 174.056 176.870 -0.480 0.000 1.089 160 L CA -2.118 52.518 54.840 -0.340 0.000 0.916 160 L CB 1.359 43.349 42.059 -0.115 0.000 1.188 160 L HN 0.499 nan 8.230 nan 0.000 0.476 161 P HA 0.194 nan 4.420 nan 0.000 0.279 161 P C -0.354 176.824 177.300 -0.203 0.000 1.239 161 P CA -0.259 62.589 63.100 -0.421 0.000 0.789 161 P CB 0.817 32.291 31.700 -0.376 0.000 0.933 162 T N -0.124 114.329 114.554 -0.169 0.000 2.870 162 T HA 0.251 4.600 4.350 -0.001 0.000 0.300 162 T C 0.250 174.913 174.700 -0.062 0.000 0.989 162 T CA -0.460 61.577 62.100 -0.106 0.000 1.139 162 T CB -0.219 68.579 68.868 -0.116 0.000 0.920 162 T HN 0.169 nan 8.240 nan 0.000 0.537 163 V N 4.498 124.394 119.914 -0.029 0.000 2.350 163 V HA 0.339 4.458 4.120 -0.001 0.000 0.276 163 V C 0.460 176.528 176.094 -0.043 0.000 1.028 163 V CA -1.234 61.038 62.300 -0.047 0.000 0.860 163 V CB 0.535 32.333 31.823 -0.042 0.000 0.990 163 V HN 1.085 nan 8.190 nan 0.000 0.453 164 D N 2.954 123.322 120.400 -0.053 0.000 2.371 164 D HA -0.031 4.608 4.640 -0.001 0.000 0.242 164 D C 1.030 177.352 176.300 0.038 0.000 1.218 164 D CA -0.292 53.704 54.000 -0.006 0.000 0.945 164 D CB 0.629 41.423 40.800 -0.010 0.000 1.137 164 D HN 0.364 nan 8.370 nan 0.000 0.464 165 Y N 1.074 121.342 120.300 -0.053 0.000 1.956 165 Y HA -0.335 4.215 4.550 -0.001 0.000 0.258 165 Y C 2.658 178.531 175.900 -0.045 0.000 1.152 165 Y CA 2.740 60.817 58.100 -0.039 0.000 1.093 165 Y CB -1.167 37.275 38.460 -0.029 0.000 0.945 165 Y HN 0.541 nan 8.280 nan 0.000 0.488 166 A N 0.193 122.920 122.820 -0.155 0.000 1.944 166 A HA -0.307 4.012 4.320 -0.001 0.000 0.222 166 A C 2.425 179.873 177.584 -0.227 0.000 1.237 166 A CA 2.876 54.779 52.037 -0.223 0.000 0.668 166 A CB -1.428 17.509 19.000 -0.104 0.000 0.830 166 A HN 0.627 nan 8.150 nan 0.000 0.471 167 I N -1.849 118.590 120.570 -0.219 0.000 2.333 167 I HA -0.203 3.966 4.170 -0.001 0.000 0.246 167 I C 2.633 178.494 176.117 -0.425 0.000 1.106 167 I CA 1.030 62.133 61.300 -0.329 0.000 1.411 167 I CB -0.466 37.291 38.000 -0.406 0.000 1.082 167 I HN 0.531 nan 8.210 nan 0.000 0.420 168 c N 1.002 119.426 118.600 -0.293 0.000 2.440 168 c HA -0.094 4.476 4.570 -0.001 0.000 0.278 168 c C 3.093 177.201 174.090 0.030 0.000 1.295 168 c CA 1.509 57.774 56.329 -0.106 0.000 1.738 168 c CB -0.949 41.598 42.510 0.061 0.000 1.987 168 c HN 0.611 nan 8.230 nan 0.000 0.492 169 S N -0.044 115.571 115.700 -0.141 0.000 2.603 169 S HA 0.029 4.498 4.470 -0.001 0.000 0.220 169 S C 1.408 175.950 174.600 -0.097 0.000 0.967 169 S CA 0.841 58.953 58.200 -0.147 0.000 0.920 169 S CB -0.194 62.696 63.200 -0.517 0.000 0.773 169 S HN 0.639 nan 8.310 nan 0.000 0.529 170 S N 1.085 116.736 115.700 -0.081 0.000 2.343 170 S HA 0.061 4.531 4.470 -0.001 0.000 0.212 170 S C 0.797 175.415 174.600 0.030 0.000 1.033 170 S CA 1.126 59.308 58.200 -0.030 0.000 1.004 170 S CB -0.704 62.485 63.200 -0.019 0.000 0.977 170 S HN 0.563 nan 8.310 nan 0.000 0.427 171 Y N -1.043 119.173 120.300 -0.140 0.000 2.801 171 Y HA -0.383 4.167 4.550 -0.001 0.000 0.472 171 Y C 1.580 177.260 175.900 -0.367 0.000 1.136 171 Y CA 1.723 59.677 58.100 -0.242 0.000 2.759 171 Y CB -1.342 37.054 38.460 -0.106 0.000 1.150 171 Y HN 0.378 nan 8.280 nan 0.000 0.614 172 W N 0.072 121.491 121.300 0.199 0.000 2.735 172 W HA 0.376 5.035 4.660 -0.001 0.000 0.264 172 W C 1.651 178.224 176.519 0.091 0.000 1.233 172 W CA 1.267 58.693 57.345 0.134 0.000 1.408 172 W CB 0.194 29.736 29.460 0.138 0.000 1.038 172 W HN 0.838 nan 8.180 nan 0.000 0.603 173 G N 1.007 109.957 108.800 0.250 0.000 2.528 173 G HA2 -0.421 3.539 3.960 -0.001 0.000 0.262 173 G HA3 -0.421 3.539 3.960 -0.001 0.000 0.262 173 G C 0.960 175.965 174.900 0.175 0.000 1.200 173 G CA 0.777 45.971 45.100 0.156 0.000 0.951 173 G HN 0.410 nan 8.290 nan 0.000 0.566 174 S N -0.970 114.817 115.700 0.144 0.000 2.522 174 S HA 0.048 4.518 4.470 -0.001 0.000 0.227 174 S C 2.102 176.793 174.600 0.151 0.000 0.986 174 S CA 1.960 60.237 58.200 0.128 0.000 0.929 174 S CB -0.380 62.871 63.200 0.085 0.000 0.769 174 S HN 1.154 nan 8.310 nan 0.000 0.529 175 T N 2.346 117.023 114.554 0.204 0.000 2.803 175 T HA -0.024 4.326 4.350 -0.001 0.000 0.269 175 T C 0.930 175.723 174.700 0.155 0.000 1.052 175 T CA 1.247 63.454 62.100 0.179 0.000 1.136 175 T CB -0.711 68.359 68.868 0.337 0.000 0.864 175 T HN 0.655 nan 8.240 nan 0.000 0.467 176 V N -0.791 119.240 119.914 0.195 0.000 2.532 176 V HA 0.713 4.833 4.120 -0.001 0.000 0.295 176 V C -0.470 175.800 176.094 0.294 0.000 1.041 176 V CA -1.308 61.094 62.300 0.170 0.000 0.926 176 V CB 1.825 33.711 31.823 0.106 0.000 0.992 176 V HN -0.106 nan 8.190 nan 0.000 0.457 177 K N 2.919 123.403 120.400 0.140 0.000 2.303 177 K HA 0.440 4.759 4.320 -0.001 0.000 0.233 177 K C 0.343 176.703 176.600 -0.400 0.000 1.046 177 K CA -0.694 55.571 56.287 -0.036 0.000 0.895 177 K CB 1.260 33.697 32.500 -0.106 0.000 1.220 177 K HN 0.763 nan 8.250 nan 0.000 0.470 178 N N 0.020 118.258 118.700 -0.770 0.000 2.412 178 N HA -0.092 4.648 4.740 -0.001 0.000 0.184 178 N C 0.509 175.811 175.510 -0.348 0.000 1.101 178 N CA 0.162 52.757 53.050 -0.759 0.000 0.881 178 N CB 0.273 38.301 38.487 -0.765 0.000 0.969 178 N HN 0.467 nan 8.380 nan 0.000 0.459 179 S N -0.387 115.156 115.700 -0.262 0.000 2.727 179 S HA 0.123 4.593 4.470 -0.001 0.000 0.226 179 S C 0.369 174.927 174.600 -0.070 0.000 0.963 179 S CA 0.188 58.280 58.200 -0.181 0.000 0.950 179 S CB -0.198 62.895 63.200 -0.179 0.000 0.779 179 S HN 0.177 nan 8.310 nan 0.000 0.532 180 M N 0.921 120.471 119.600 -0.083 0.000 2.484 180 M HA 0.453 4.933 4.480 -0.001 0.000 0.289 180 M C -1.631 174.663 176.300 -0.011 0.000 1.206 180 M CA -0.599 54.684 55.300 -0.027 0.000 0.892 180 M CB 2.696 35.270 32.600 -0.044 0.000 1.712 180 M HN -0.147 nan 8.290 nan 0.000 0.462 181 V N 1.459 121.393 119.914 0.033 0.000 2.459 181 V HA 0.404 4.523 4.120 -0.001 0.000 0.295 181 V C -0.790 175.354 176.094 0.084 0.000 1.029 181 V CA -0.641 61.685 62.300 0.043 0.000 0.874 181 V CB 1.780 33.612 31.823 0.016 0.000 0.985 181 V HN 0.993 nan 8.190 nan 0.000 0.438 182 c N 4.931 123.571 118.600 0.067 0.000 2.239 182 c HA 0.820 5.390 4.570 -0.001 0.000 0.323 182 c C 0.715 174.877 174.090 0.120 0.000 1.205 182 c CA -0.969 55.419 56.329 0.099 0.000 1.584 182 c CB -0.335 42.253 42.510 0.131 0.000 2.201 182 c HN 0.939 nan 8.230 nan 0.000 0.475 183 A N 3.324 126.255 122.820 0.186 0.000 2.305 183 A HA 0.938 5.257 4.320 -0.001 0.000 0.322 183 A C 0.639 178.288 177.584 0.109 0.000 1.187 183 A CA 0.683 52.762 52.037 0.070 0.000 0.825 183 A CB 0.372 19.335 19.000 -0.062 0.000 1.164 183 A HN 2.134 nan 8.150 nan 0.000 0.498 184 G N 0.722 109.550 108.800 0.047 0.000 2.464 184 G HA2 0.420 4.380 3.960 -0.001 0.000 0.216 184 G HA3 0.420 4.380 3.960 -0.001 0.000 0.216 184 G C 1.010 175.978 174.900 0.114 0.000 1.186 184 G CA 0.820 45.955 45.100 0.060 0.000 1.010 184 G HN 2.689 nan 8.290 nan 0.000 0.585 185 G N -0.837 108.028 108.800 0.108 0.000 2.192 185 G HA2 0.121 4.080 3.960 -0.001 0.000 0.193 185 G HA3 0.121 4.080 3.960 -0.001 0.000 0.193 185 G C 0.549 175.457 174.900 0.014 0.000 0.999 185 G CA 1.168 46.323 45.100 0.092 0.000 0.659 185 G HN 2.176 nan 8.290 nan 0.000 0.503 186 D N 0.208 120.624 120.400 0.027 0.000 2.395 186 D HA 0.426 5.066 4.640 -0.001 0.000 0.226 186 D C 1.658 177.959 176.300 0.001 0.000 1.146 186 D CA 0.158 54.165 54.000 0.012 0.000 0.830 186 D CB -0.412 40.410 40.800 0.036 0.000 0.958 186 D HN 1.482 nan 8.370 nan 0.000 0.501 187 G N 0.843 109.638 108.800 -0.008 0.000 2.153 187 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.252 187 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.252 187 G C 0.393 175.301 174.900 0.015 0.000 0.994 187 G CA 0.040 45.137 45.100 -0.006 0.000 0.698 187 G HN 0.496 nan 8.290 nan 0.000 0.521 188 R N 0.258 120.792 120.500 0.056 0.000 2.829 188 R HA 0.362 4.701 4.340 -0.001 0.000 0.267 188 R C 0.958 177.298 176.300 0.066 0.000 0.985 188 R CA 1.440 57.580 56.100 0.066 0.000 1.128 188 R CB 0.176 30.523 30.300 0.079 0.000 1.010 188 R HN 1.220 nan 8.270 nan 0.000 0.449 189 S N -1.459 114.284 115.700 0.071 0.000 2.692 189 S HA 0.276 4.746 4.470 -0.001 0.000 0.266 189 S C -0.280 174.363 174.600 0.072 0.000 1.012 189 S CA -0.864 57.382 58.200 0.077 0.000 0.903 189 S CB 0.138 63.380 63.200 0.070 0.000 1.164 189 S HN 0.790 nan 8.310 nan 0.000 0.472 190 G N -0.709 108.123 108.800 0.053 0.000 2.653 190 G HA2 0.562 4.521 3.960 -0.001 0.000 0.265 190 G HA3 0.562 4.521 3.960 -0.001 0.000 0.265 190 G C -0.020 174.901 174.900 0.035 0.000 1.237 190 G CA 0.068 45.185 45.100 0.028 0.000 0.946 190 G HN 1.477 nan 8.290 nan 0.000 0.522 191 c N -2.193 116.435 118.600 0.046 0.000 3.249 191 c HA 0.446 5.016 4.570 -0.001 0.000 0.350 191 c C -0.852 173.286 174.090 0.080 0.000 1.431 191 c CA -0.770 55.597 56.329 0.064 0.000 1.209 191 c CB 0.720 43.273 42.510 0.072 0.000 1.546 191 c HN 0.856 nan 8.230 nan 0.000 0.450 192 Q N 0.928 120.782 119.800 0.089 0.000 2.269 192 Q HA 0.404 4.743 4.340 -0.001 0.000 0.300 192 Q C 1.033 177.108 176.000 0.124 0.000 1.070 192 Q CA 2.025 57.889 55.803 0.101 0.000 0.957 192 Q CB 0.202 28.995 28.738 0.092 0.000 1.131 192 Q HN 1.526 nan 8.270 nan 0.000 0.377 193 G N 2.510 111.381 108.800 0.119 0.000 2.195 193 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.224 193 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.224 193 G C 0.393 175.439 174.900 0.243 0.000 0.990 193 G CA 0.120 45.316 45.100 0.160 0.000 0.639 193 G HN 0.661 nan 8.290 nan 0.000 0.514 194 D N 1.107 121.609 120.400 0.171 0.000 2.346 194 D HA 0.126 4.765 4.640 -0.001 0.000 0.206 194 D C 1.786 178.133 176.300 0.078 0.000 1.001 194 D CA 0.912 55.008 54.000 0.160 0.000 0.871 194 D CB 0.120 40.983 40.800 0.105 0.000 0.943 194 D HN 0.676 nan 8.370 nan 0.000 0.518 195 S N -0.298 115.413 115.700 0.018 0.000 2.554 195 S HA 0.220 4.689 4.470 -0.001 0.000 0.290 195 S C 1.572 176.088 174.600 -0.139 0.000 1.309 195 S CA 0.333 58.484 58.200 -0.083 0.000 1.047 195 S CB 1.143 64.255 63.200 -0.146 0.000 0.828 195 S HN 0.402 nan 8.310 nan 0.000 0.509 196 G N 1.996 110.699 108.800 -0.161 0.000 2.284 196 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.247 196 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.247 196 G C 0.600 175.494 174.900 -0.008 0.000 1.012 196 G CA 0.246 45.278 45.100 -0.113 0.000 0.618 196 G HN 1.494 nan 8.290 nan 0.000 0.521 197 G N 1.040 109.861 108.800 0.034 0.000 2.651 197 G HA2 0.567 4.526 3.960 -0.001 0.000 0.260 197 G HA3 0.567 4.526 3.960 -0.001 0.000 0.260 197 G C -2.082 172.845 174.900 0.045 0.000 1.216 197 G CA -0.124 45.016 45.100 0.067 0.000 0.913 197 G HN 0.412 nan 8.290 nan 0.000 0.535 198 P HA 0.286 nan 4.420 nan 0.000 0.288 198 P C -0.998 176.086 177.300 -0.360 0.000 1.267 198 P CA -0.658 62.288 63.100 -0.257 0.000 0.815 198 P CB 1.968 33.377 31.700 -0.485 0.000 0.989 199 L N 4.943 125.939 121.223 -0.378 0.000 2.257 199 L HA 0.331 4.670 4.340 -0.001 0.000 0.290 199 L C -0.100 176.539 176.870 -0.384 0.000 1.044 199 L CA -0.290 54.237 54.840 -0.521 0.000 0.810 199 L CB -0.198 41.292 42.059 -0.947 0.000 1.193 199 L HN 0.365 nan 8.230 nan 0.000 0.425 200 H N 4.575 123.512 119.070 -0.222 0.000 2.552 200 H HA 0.415 4.971 4.556 -0.001 0.000 0.311 200 H C -0.791 174.646 175.328 0.181 0.000 1.071 200 H CA -0.501 55.513 56.048 -0.057 0.000 1.307 200 H CB 1.112 30.641 29.762 -0.388 0.000 1.416 200 H HN 0.599 nan 8.280 nan 0.000 0.464 201 c N 3.581 122.473 118.600 0.486 0.000 2.634 201 c HA 0.221 4.790 4.570 -0.001 0.000 0.313 201 c C 0.161 174.495 174.090 0.406 0.000 1.198 201 c CA -0.961 55.603 56.329 0.392 0.000 1.605 201 c CB 1.660 44.231 42.510 0.102 0.000 2.196 201 c HN 0.614 nan 8.230 nan 0.000 0.486 202 L N 3.244 124.608 121.223 0.236 0.000 2.315 202 L HA 0.633 4.973 4.340 -0.001 0.000 0.283 202 L C -0.510 176.362 176.870 0.004 0.000 1.089 202 L CA 0.579 55.401 54.840 -0.030 0.000 0.833 202 L CB 0.499 42.501 42.059 -0.096 0.000 1.170 202 L HN 0.572 nan 8.230 nan 0.000 0.442 203 V N 4.920 124.842 119.914 0.014 0.000 2.567 203 V HA 0.315 4.435 4.120 -0.001 0.000 0.298 203 V C -0.094 176.006 176.094 0.011 0.000 1.047 203 V CA -1.066 61.254 62.300 0.032 0.000 0.880 203 V CB 1.532 33.419 31.823 0.107 0.000 1.009 203 V HN 0.801 nan 8.190 nan 0.000 0.429 204 N N 3.822 122.519 118.700 -0.004 0.000 2.699 204 N HA -0.204 4.535 4.740 -0.001 0.000 0.256 204 N C 1.213 176.709 175.510 -0.023 0.000 0.993 204 N CA 1.706 54.750 53.050 -0.009 0.000 0.759 204 N CB -0.810 37.678 38.487 0.002 0.000 0.906 204 N HN 1.562 nan 8.380 nan 0.000 0.541 205 G N -1.723 107.048 108.800 -0.050 0.000 2.184 205 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.264 205 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.264 205 G C -0.052 174.793 174.900 -0.091 0.000 0.975 205 G CA 0.693 45.750 45.100 -0.071 0.000 0.642 205 G HN 0.569 nan 8.290 nan 0.000 0.536 206 Q N -0.979 118.781 119.800 -0.067 0.000 2.306 206 Q HA 0.561 4.900 4.340 -0.001 0.000 0.265 206 Q C -0.961 175.020 176.000 -0.031 0.000 1.022 206 Q CA -1.042 54.744 55.803 -0.029 0.000 0.853 206 Q CB 1.352 30.115 28.738 0.041 0.000 1.327 206 Q HN 0.222 nan 8.270 nan 0.000 0.449 207 Y N 1.104 121.500 120.300 0.160 0.000 2.640 207 Y HA 0.261 4.810 4.550 -0.001 0.000 0.355 207 Y C 0.278 176.316 175.900 0.230 0.000 1.088 207 Y CA -0.389 57.862 58.100 0.251 0.000 1.443 207 Y CB 0.124 38.799 38.460 0.358 0.000 1.224 207 Y HN 0.529 nan 8.280 nan 0.000 0.516 208 A N 3.006 126.036 122.820 0.349 0.000 2.304 208 A HA 0.595 4.915 4.320 -0.001 0.000 0.301 208 A C -0.537 177.086 177.584 0.064 0.000 1.132 208 A CA -0.718 51.406 52.037 0.146 0.000 0.819 208 A CB 0.519 19.526 19.000 0.011 0.000 1.094 208 A HN 0.428 nan 8.150 nan 0.000 0.492 209 V N 4.073 123.943 119.914 -0.074 0.000 2.405 209 V HA 0.122 4.242 4.120 -0.001 0.000 0.264 209 V C 0.775 176.708 176.094 -0.269 0.000 1.048 209 V CA 0.132 62.348 62.300 -0.139 0.000 0.966 209 V CB -0.202 31.557 31.823 -0.106 0.000 1.015 209 V HN 1.002 nan 8.190 nan 0.000 0.477 210 H N 3.214 122.234 119.070 -0.084 0.000 2.740 210 H HA 0.321 4.876 4.556 -0.001 0.000 0.265 210 H C 0.942 176.220 175.328 -0.084 0.000 0.978 210 H CA 0.766 56.771 56.048 -0.071 0.000 1.198 210 H CB 1.657 31.368 29.762 -0.084 0.000 1.467 210 H HN 0.695 nan 8.280 nan 0.000 0.511 211 G N 0.462 109.227 108.800 -0.058 0.000 2.619 211 G HA2 0.465 4.424 3.960 -0.001 0.000 0.296 211 G HA3 0.465 4.424 3.960 -0.001 0.000 0.296 211 G C -1.331 173.651 174.900 0.137 0.000 1.334 211 G CA -0.361 44.757 45.100 0.031 0.000 0.934 211 G HN -0.019 nan 8.290 nan 0.000 0.476 212 V N 1.143 121.192 119.914 0.224 0.000 2.378 212 V HA 0.346 4.466 4.120 -0.001 0.000 0.288 212 V C 0.382 176.579 176.094 0.170 0.000 1.016 212 V CA -0.764 61.634 62.300 0.162 0.000 0.840 212 V CB 1.317 33.163 31.823 0.039 0.000 0.994 212 V HN 0.834 nan 8.190 nan 0.000 0.431 213 T N 3.293 117.909 114.554 0.102 0.000 2.822 213 T HA 0.046 4.395 4.350 -0.001 0.000 0.288 213 T C 1.023 175.614 174.700 -0.181 0.000 0.991 213 T CA 0.739 62.648 62.100 -0.319 0.000 1.176 213 T CB 0.907 69.625 68.868 -0.250 0.000 0.951 213 T HN 0.803 nan 8.240 nan 0.000 0.526 214 S N 2.309 117.856 115.700 -0.254 0.000 2.942 214 S HA 0.493 4.963 4.470 -0.001 0.000 0.220 214 S C -0.162 174.508 174.600 0.118 0.000 0.945 214 S CA -0.354 57.872 58.200 0.043 0.000 0.851 214 S CB 0.184 63.436 63.200 0.085 0.000 0.820 214 S HN 0.690 nan 8.310 nan 0.000 0.624 215 F N 0.170 119.990 119.950 -0.217 0.000 2.654 215 F HA 0.735 5.262 4.527 -0.000 0.000 0.308 215 F C -0.175 175.535 175.800 -0.150 0.000 1.108 215 F CA -1.034 56.861 58.000 -0.177 0.000 0.957 215 F CB 1.021 39.903 39.000 -0.197 0.000 1.309 215 F HN 0.023 nan 8.300 nan 0.000 0.446 216 V N 0.137 120.139 119.914 0.148 0.000 5.082 216 V HA 0.491 4.611 4.120 -0.001 0.000 0.154 216 V C 1.506 177.812 176.094 0.352 0.000 0.918 216 V CA 0.121 62.532 62.300 0.186 0.000 1.435 216 V CB -0.159 31.740 31.823 0.126 0.000 2.319 216 V HN 0.906 nan 8.190 nan 0.000 0.393 217 R N -0.333 120.277 120.500 0.183 0.000 2.223 217 R HA 0.332 4.672 4.340 -0.001 0.000 0.198 217 R C 1.903 178.248 176.300 0.076 0.000 0.984 217 R CA 0.589 56.750 56.100 0.102 0.000 1.018 217 R CB 0.007 30.352 30.300 0.075 0.000 0.945 217 R HN 0.636 nan 8.270 nan 0.000 0.479 218 L N -0.988 120.279 121.223 0.074 0.000 2.477 218 L HA 0.363 4.702 4.340 -0.001 0.000 0.220 218 L C 0.834 177.730 176.870 0.044 0.000 1.106 218 L CA 0.253 55.119 54.840 0.044 0.000 0.851 218 L CB 0.620 42.692 42.059 0.022 0.000 0.994 218 L HN 0.210 nan 8.230 nan 0.000 0.462 219 G N -2.030 106.808 108.800 0.063 0.000 2.347 219 G HA2 0.010 3.970 3.960 -0.001 0.000 0.303 219 G HA3 0.010 3.970 3.960 -0.001 0.000 0.303 219 G C -0.761 174.182 174.900 0.072 0.000 1.481 219 G CA -0.672 44.462 45.100 0.057 0.000 0.914 219 G HN -0.182 nan 8.290 nan 0.000 0.638 220 c N 0.470 119.110 118.600 0.066 0.000 2.399 220 c HA 0.531 5.100 4.570 -0.001 0.000 0.348 220 c C 0.650 174.780 174.090 0.067 0.000 1.318 220 c CA 0.234 56.606 56.329 0.071 0.000 1.621 220 c CB -2.596 39.952 42.510 0.064 0.000 1.683 220 c HN 1.014 nan 8.230 nan 0.000 0.595 221 V N -0.956 118.970 119.914 0.020 0.000 2.442 221 V HA 0.005 4.125 4.120 -0.001 0.000 0.270 221 V C -0.100 175.955 176.094 -0.065 0.000 1.788 221 V CA -0.683 61.605 62.300 -0.021 0.000 0.770 221 V CB -0.123 31.684 31.823 -0.026 0.000 1.321 221 V HN 0.292 nan 8.190 nan 0.000 0.426 222 T N 5.060 119.557 114.554 -0.095 0.000 2.902 222 T HA 0.371 4.721 4.350 -0.001 0.000 0.301 222 T C 0.994 175.532 174.700 -0.269 0.000 1.012 222 T CA 0.772 62.783 62.100 -0.150 0.000 1.151 222 T CB 0.221 69.012 68.868 -0.129 0.000 0.946 222 T HN 0.862 nan 8.240 nan 0.000 0.542 223 R N 0.163 120.420 120.500 -0.405 0.000 4.000 223 R HA -0.140 4.199 4.340 -0.001 0.000 0.362 223 R C -0.403 175.563 176.300 -0.557 0.000 1.183 223 R CA 1.042 56.665 56.100 -0.794 0.000 1.011 223 R CB -0.859 28.902 30.300 -0.898 0.000 1.501 223 R HN 0.495 nan 8.270 nan 0.000 0.553 224 K N 0.428 120.649 120.400 -0.299 0.000 2.484 224 K HA 0.317 4.637 4.320 -0.001 0.000 0.226 224 K C -2.533 174.206 176.600 0.231 0.000 1.031 224 K CA -1.782 54.377 56.287 -0.215 0.000 1.026 224 K CB 1.740 34.136 32.500 -0.173 0.000 1.412 224 K HN -0.100 nan 8.250 nan 0.000 0.492 225 P HA -0.034 nan 4.420 nan 0.000 0.272 225 P C -0.154 177.315 177.300 0.281 0.000 1.243 225 P CA 0.184 63.493 63.100 0.349 0.000 0.803 225 P CB 0.458 32.383 31.700 0.374 0.000 0.974 226 T N 0.366 114.995 114.554 0.125 0.000 2.856 226 T HA 0.317 4.667 4.350 -0.001 0.000 0.292 226 T C -0.184 174.374 174.700 -0.237 0.000 0.980 226 T CA -0.300 61.749 62.100 -0.084 0.000 1.091 226 T CB 0.227 69.052 68.868 -0.072 0.000 0.936 226 T HN 0.000 nan 8.240 nan 0.000 0.503 227 V N 4.075 123.603 119.914 -0.644 0.000 2.435 227 V HA 0.575 4.695 4.120 -0.001 0.000 0.290 227 V C -0.706 174.985 176.094 -0.672 0.000 1.030 227 V CA -0.772 61.091 62.300 -0.728 0.000 0.881 227 V CB 0.846 31.792 31.823 -1.460 0.000 0.983 227 V HN 0.761 nan 8.190 nan 0.000 0.445 228 F N 0.704 120.497 119.950 -0.261 0.000 2.540 228 F HA 0.424 4.950 4.527 -0.001 0.000 0.317 228 F C 0.794 176.541 175.800 -0.088 0.000 1.104 228 F CA -0.744 57.174 58.000 -0.137 0.000 0.913 228 F CB 1.978 40.923 39.000 -0.092 0.000 1.170 228 F HN 0.340 nan 8.300 nan 0.000 0.450 229 T N 2.781 117.403 114.554 0.114 0.000 2.793 229 T HA 0.006 4.355 4.350 -0.001 0.000 0.289 229 T C 0.395 175.200 174.700 0.174 0.000 0.956 229 T CA -0.102 62.066 62.100 0.113 0.000 1.177 229 T CB -0.113 68.758 68.868 0.006 0.000 0.897 229 T HN 0.450 nan 8.240 nan 0.000 0.533 230 R N 4.462 125.066 120.500 0.173 0.000 2.351 230 R HA 0.157 4.497 4.340 -0.001 0.000 0.321 230 R C 1.147 177.560 176.300 0.187 0.000 1.182 230 R CA -0.318 55.861 56.100 0.131 0.000 1.011 230 R CB -0.241 30.087 30.300 0.047 0.000 1.048 230 R HN 0.531 nan 8.270 nan 0.000 0.490 231 V N 3.005 123.027 119.914 0.180 0.000 2.252 231 V HA -0.417 3.703 4.120 -0.001 0.000 0.255 231 V C 2.271 178.450 176.094 0.142 0.000 1.071 231 V CA 2.520 64.931 62.300 0.185 0.000 1.050 231 V CB -0.782 31.085 31.823 0.073 0.000 0.654 231 V HN 0.937 nan 8.190 nan 0.000 0.448 232 S N 0.826 116.572 115.700 0.076 0.000 2.440 232 S HA -0.188 4.281 4.470 -0.001 0.000 0.240 232 S C 1.962 176.549 174.600 -0.022 0.000 1.014 232 S CA 1.388 59.612 58.200 0.039 0.000 0.980 232 S CB -0.616 62.617 63.200 0.055 0.000 0.775 232 S HN 0.713 nan 8.310 nan 0.000 0.499 233 A N 0.643 123.391 122.820 -0.121 0.000 1.929 233 A HA 0.124 4.444 4.320 -0.001 0.000 0.216 233 A C 1.571 178.933 177.584 -0.371 0.000 1.176 233 A CA 0.848 52.673 52.037 -0.352 0.000 0.628 233 A CB -0.732 17.842 19.000 -0.711 0.000 0.816 233 A HN 0.683 nan 8.150 nan 0.000 0.444 234 Y N -0.688 119.665 120.300 0.088 0.000 2.571 234 Y HA 0.200 4.749 4.550 -0.001 0.000 0.275 234 Y C 1.636 177.668 175.900 0.221 0.000 1.179 234 Y CA -0.826 57.375 58.100 0.169 0.000 1.242 234 Y CB 0.192 38.734 38.460 0.138 0.000 1.126 234 Y HN 0.151 nan 8.280 nan 0.000 0.524 235 I N -0.362 120.338 120.570 0.217 0.000 2.113 235 I HA -0.286 3.884 4.170 -0.001 0.000 0.238 235 I C 2.156 178.355 176.117 0.137 0.000 1.070 235 I CA 1.384 62.774 61.300 0.150 0.000 1.332 235 I CB -1.233 36.811 38.000 0.073 0.000 1.044 235 I HN 0.139 nan 8.210 nan 0.000 0.402 236 S N -0.065 115.710 115.700 0.126 0.000 2.387 236 S HA -0.267 4.203 4.470 -0.001 0.000 0.230 236 S C 1.706 176.375 174.600 0.115 0.000 1.035 236 S CA 1.585 59.840 58.200 0.092 0.000 1.014 236 S CB -0.716 62.535 63.200 0.084 0.000 0.836 236 S HN 0.620 nan 8.310 nan 0.000 0.466 237 W N 2.325 123.657 121.300 0.053 0.000 2.358 237 W HA -0.075 4.584 4.660 -0.001 0.000 0.303 237 W C 1.666 178.179 176.519 -0.009 0.000 1.208 237 W CA 1.020 58.391 57.345 0.043 0.000 1.274 237 W CB -0.398 29.157 29.460 0.158 0.000 1.138 237 W HN 0.191 nan 8.180 nan 0.000 0.515 238 I N 0.855 121.442 120.570 0.029 0.000 2.113 238 I HA -0.377 3.793 4.170 -0.001 0.000 0.238 238 I C 2.117 178.019 176.117 -0.359 0.000 1.070 238 I CA 2.195 63.359 61.300 -0.226 0.000 1.332 238 I CB -1.084 36.913 38.000 -0.004 0.000 1.044 238 I HN 0.076 nan 8.210 nan 0.000 0.402 239 N N 0.936 119.515 118.700 -0.201 0.000 2.061 239 N HA -0.219 4.521 4.740 -0.001 0.000 0.193 239 N C 1.558 176.917 175.510 -0.251 0.000 1.030 239 N CA 1.717 54.645 53.050 -0.203 0.000 0.856 239 N CB -0.342 38.082 38.487 -0.106 0.000 1.023 239 N HN 0.426 nan 8.380 nan 0.000 0.424 240 N N 0.329 118.885 118.700 -0.240 0.000 2.120 240 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 240 N C 1.678 176.989 175.510 -0.332 0.000 1.024 240 N CA 0.858 53.764 53.050 -0.240 0.000 0.852 240 N CB -0.018 38.354 38.487 -0.191 0.000 1.003 240 N HN 0.007 nan 8.380 nan 0.000 0.424 241 V N 1.613 121.209 119.914 -0.530 0.000 2.407 241 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 241 V C 2.069 177.839 176.094 -0.541 0.000 1.055 241 V CA 1.340 63.309 62.300 -0.552 0.000 1.049 241 V CB -0.327 30.986 31.823 -0.850 0.000 0.662 241 V HN 0.309 nan 8.190 nan 0.000 0.455 242 I N -0.114 120.027 120.570 -0.715 0.000 2.406 242 I HA -0.126 4.044 4.170 -0.001 0.000 0.249 242 I C 2.559 178.494 176.117 -0.304 0.000 1.122 242 I CA 1.116 61.953 61.300 -0.771 0.000 1.431 242 I CB -0.346 37.114 38.000 -0.900 0.000 1.087 242 I HN 0.279 nan 8.210 nan 0.000 0.424 243 A N 0.078 122.754 122.820 -0.240 0.000 1.898 243 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 243 A C 1.373 178.910 177.584 -0.079 0.000 1.181 243 A CA 1.539 53.498 52.037 -0.128 0.000 0.620 243 A CB -0.421 18.507 19.000 -0.119 0.000 0.819 243 A HN 0.454 nan 8.150 nan 0.000 0.442 244 S N -0.010 115.634 115.700 -0.092 0.000 2.532 244 S HA 0.703 5.173 4.470 -0.001 0.000 0.256 244 S C -0.617 173.976 174.600 -0.011 0.000 1.298 244 S CA -0.835 57.338 58.200 -0.044 0.000 1.166 244 S CB 0.466 63.633 63.200 -0.055 0.000 1.022 244 S HN 0.401 nan 8.310 nan 0.000 0.480 245 N N 0.000 118.732 118.700 0.054 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.125 53.050 0.125 0.000 0.885 245 N CB 0.000 38.650 38.487 0.272 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667