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 2est_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 0.000 176.122 176.094 0.047 0.000 1.182 16 V CA 0.000 62.327 62.300 0.045 0.000 1.235 16 V CB 0.000 31.837 31.823 0.023 0.000 1.184 17 V N 3.239 123.182 119.914 0.048 0.000 2.614 17 V HA 0.595 4.715 4.120 -0.000 0.000 0.291 17 V C 1.432 177.553 176.094 0.045 0.000 1.049 17 V CA 1.048 63.376 62.300 0.045 0.000 1.038 17 V CB 0.904 32.752 31.823 0.042 0.000 0.980 17 V HN 1.717 nan 8.190 nan 0.000 0.481 18 G N 3.333 112.159 108.800 0.044 0.000 2.179 18 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.257 18 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.257 18 G C 0.491 175.426 174.900 0.059 0.000 1.010 18 G CA 0.086 45.215 45.100 0.048 0.000 0.736 18 G HN 1.360 nan 8.290 nan 0.000 0.513 19 G N -1.061 107.774 108.800 0.059 0.000 2.547 19 G HA2 0.844 4.804 3.960 -0.000 0.000 0.291 19 G HA3 0.844 4.804 3.960 -0.000 0.000 0.291 19 G C 0.264 175.206 174.900 0.070 0.000 1.211 19 G CA 0.663 45.803 45.100 0.067 0.000 0.950 19 G HN 1.375 nan 8.290 nan 0.000 0.504 20 T N -2.650 111.953 114.554 0.082 0.000 2.887 20 T HA 0.567 4.917 4.350 -0.000 0.000 0.292 20 T C -0.457 174.287 174.700 0.073 0.000 1.087 20 T CA -0.788 61.358 62.100 0.076 0.000 1.009 20 T CB 2.178 71.099 68.868 0.089 0.000 1.203 20 T HN 0.607 nan 8.240 nan 0.000 0.518 21 E N 0.284 120.526 120.200 0.071 0.000 2.354 21 E HA 0.510 4.860 4.350 -0.000 0.000 0.269 21 E C 0.033 176.700 176.600 0.112 0.000 1.036 21 E CA -0.816 55.636 56.400 0.086 0.000 0.876 21 E CB 0.772 30.527 29.700 0.092 0.000 1.009 21 E HN 0.881 nan 8.360 nan 0.000 0.416 22 A N 3.735 126.647 122.820 0.154 0.000 2.287 22 A HA 0.245 4.565 4.320 -0.000 0.000 0.273 22 A C -0.484 177.162 177.584 0.103 0.000 1.091 22 A CA -0.456 51.680 52.037 0.166 0.000 0.817 22 A CB 0.613 19.768 19.000 0.259 0.000 1.069 22 A HN 0.747 nan 8.150 nan 0.000 0.492 23 Q N -0.042 119.727 119.800 -0.053 0.000 2.214 23 Q HA 0.410 4.750 4.340 -0.000 0.000 0.251 23 Q C 0.601 176.443 176.000 -0.263 0.000 0.936 23 Q CA -0.802 54.910 55.803 -0.151 0.000 0.894 23 Q CB 1.258 29.908 28.738 -0.146 0.000 1.252 23 Q HN 0.693 nan 8.270 nan 0.000 0.448 24 R N 1.188 121.448 120.500 -0.401 0.000 2.153 24 R HA -0.220 4.120 4.340 -0.000 0.000 0.252 24 R C 1.132 177.401 176.300 -0.052 0.000 1.158 24 R CA 1.902 57.810 56.100 -0.319 0.000 0.975 24 R CB -0.398 29.840 30.300 -0.103 0.000 0.871 24 R HN 0.701 nan 8.270 nan 0.000 0.450 25 N N -0.419 118.212 118.700 -0.115 0.000 2.336 25 N HA 0.013 4.753 4.740 -0.000 0.000 0.189 25 N C 0.998 176.358 175.510 -0.251 0.000 1.113 25 N CA 0.310 53.260 53.050 -0.168 0.000 0.858 25 N CB 0.270 38.613 38.487 -0.240 0.000 0.970 25 N HN -0.080 nan 8.380 nan 0.000 0.471 26 S N -0.236 115.278 115.700 -0.309 0.000 2.343 26 S HA -0.015 4.455 4.470 -0.000 0.000 0.219 26 S C -0.448 173.654 174.600 -0.831 0.000 1.033 26 S CA 0.934 58.727 58.200 -0.678 0.000 1.014 26 S CB -0.142 62.611 63.200 -0.744 0.000 0.915 26 S HN 0.624 nan 8.310 nan 0.000 0.435 27 W N 1.668 122.865 121.300 -0.172 0.000 2.433 27 W HA 0.407 5.067 4.660 -0.000 0.000 0.288 27 W C -2.283 174.211 176.519 -0.043 0.000 0.986 27 W CA -1.534 55.695 57.345 -0.194 0.000 1.680 27 W CB 0.604 29.892 29.460 -0.286 0.000 1.615 27 W HN 0.135 nan 8.180 nan 0.000 0.416 28 P HA -0.097 nan 4.420 nan 0.000 0.242 28 P C 1.314 178.706 177.300 0.154 0.000 1.197 28 P CA 1.158 64.332 63.100 0.123 0.000 0.765 28 P CB 0.410 32.127 31.700 0.029 0.000 0.936 29 S N -2.149 113.667 115.700 0.193 0.000 2.535 29 S HA 0.054 4.524 4.470 -0.000 0.000 0.214 29 S C 1.039 175.772 174.600 0.222 0.000 0.980 29 S CA -0.270 58.048 58.200 0.196 0.000 0.907 29 S CB -0.587 62.738 63.200 0.208 0.000 0.790 29 S HN -0.042 nan 8.310 nan 0.000 0.510 30 Q N 2.033 121.988 119.800 0.259 0.000 2.300 30 Q HA 0.478 4.818 4.340 -0.000 0.000 0.280 30 Q C -0.419 175.766 176.000 0.309 0.000 1.033 30 Q CA 0.003 55.964 55.803 0.263 0.000 0.903 30 Q CB 0.471 29.342 28.738 0.221 0.000 1.195 30 Q HN 0.667 nan 8.270 nan 0.000 0.386 31 I N -0.475 120.289 120.570 0.323 0.000 3.042 31 I HA 0.731 4.901 4.170 -0.000 0.000 0.310 31 I C -0.986 175.373 176.117 0.404 0.000 1.117 31 I CA -0.731 60.743 61.300 0.290 0.000 1.003 31 I CB 2.469 40.566 38.000 0.161 0.000 1.228 31 I HN 0.406 nan 8.210 nan 0.000 0.443 32 S N 3.693 119.532 115.700 0.231 0.000 2.552 32 S HA 0.670 5.140 4.470 -0.000 0.000 0.314 32 S C -1.085 173.562 174.600 0.078 0.000 1.099 32 S CA -0.565 57.732 58.200 0.162 0.000 1.070 32 S CB 0.666 63.705 63.200 -0.270 0.000 0.998 32 S HN 0.804 nan 8.310 nan 0.000 0.474 33 L N 5.733 126.987 121.223 0.052 0.000 2.260 33 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 33 L C -0.364 176.515 176.870 0.016 0.000 1.057 33 L CA 0.457 55.308 54.840 0.018 0.000 0.811 33 L CB 0.836 42.897 42.059 0.003 0.000 1.184 33 L HN 0.744 nan 8.230 nan 0.000 0.429 34 Q N 3.633 123.488 119.800 0.093 0.000 2.348 34 Q HA 0.413 4.752 4.340 -0.000 0.000 0.271 34 Q C -1.200 175.025 176.000 0.374 0.000 1.067 34 Q CA -0.672 55.240 55.803 0.181 0.000 0.839 34 Q CB 2.323 31.162 28.738 0.169 0.000 1.354 34 Q HN 0.704 nan 8.270 nan 0.000 0.447 35 Y N -1.491 118.955 120.300 0.243 0.000 3.305 35 Y HA 0.389 4.939 4.550 0.000 0.000 0.323 35 Y C 1.570 177.458 175.900 -0.019 0.000 1.478 35 Y CA -0.331 57.880 58.100 0.185 0.000 0.782 35 Y CB -0.759 37.729 38.460 0.046 0.000 1.178 35 Y HN 0.575 nan 8.280 nan 0.000 0.810 36 S N 0.185 115.788 115.700 -0.162 0.000 2.503 36 S HA -0.273 4.196 4.470 -0.000 0.000 0.275 36 S C 0.810 175.323 174.600 -0.146 0.000 1.133 36 S CA 1.838 59.960 58.200 -0.130 0.000 1.060 36 S CB -1.285 61.867 63.200 -0.080 0.000 0.868 36 S HN 0.856 nan 8.310 nan 0.000 0.478 37 S N -1.392 114.191 115.700 -0.195 0.000 2.900 37 S HA 0.734 5.204 4.470 -0.000 0.000 0.320 37 S C -1.507 172.899 174.600 -0.324 0.000 1.130 37 S CA -1.232 56.889 58.200 -0.132 0.000 0.863 37 S CB 0.607 63.782 63.200 -0.043 0.000 1.295 37 S HN 0.351 nan 8.310 nan 0.000 0.596 38 W N 0.342 121.539 121.300 -0.171 0.000 2.632 38 W HA 0.773 5.433 4.660 -0.000 0.000 0.328 38 W C -0.083 176.281 176.519 -0.258 0.000 1.044 38 W CA -0.440 56.774 57.345 -0.217 0.000 1.225 38 W CB 1.909 31.277 29.460 -0.154 0.000 1.396 38 W HN 0.950 nan 8.180 nan 0.000 0.499 39 A N 1.884 124.566 122.820 -0.230 0.000 2.350 39 A HA 0.486 4.806 4.320 -0.000 0.000 0.324 39 A C -1.313 176.240 177.584 -0.050 0.000 1.118 39 A CA -0.824 51.100 52.037 -0.188 0.000 0.783 39 A CB 0.557 19.384 19.000 -0.288 0.000 1.236 39 A HN 0.738 nan 8.150 nan 0.000 0.457 40 H N 0.812 119.866 119.070 -0.026 0.000 2.886 40 H HA 0.349 4.905 4.556 -0.000 0.000 0.329 40 H C 0.891 176.309 175.328 0.150 0.000 1.044 40 H CA 1.818 57.881 56.048 0.025 0.000 1.456 40 H CB 1.102 30.829 29.762 -0.059 0.000 1.464 40 H HN 0.594 nan 8.280 nan 0.000 0.573 41 T N 2.791 117.158 114.554 -0.312 0.000 3.115 41 T HA 0.249 4.599 4.350 -0.000 0.000 0.256 41 T C -0.436 174.083 174.700 -0.300 0.000 0.970 41 T CA 0.613 62.654 62.100 -0.099 0.000 1.010 41 T CB 0.181 69.139 68.868 0.149 0.000 1.151 41 T HN 0.632 nan 8.240 nan 0.000 0.479 42 C N 0.464 119.479 119.300 -0.475 0.000 3.288 42 C HA 0.809 5.269 4.460 -0.000 0.000 0.318 42 C C 0.812 175.793 174.990 -0.014 0.000 1.356 42 C CA -1.151 57.745 59.018 -0.204 0.000 1.359 42 C CB 1.176 28.851 27.740 -0.108 0.000 1.688 42 C HN 0.592 nan 8.230 nan 0.000 0.467 43 G N -0.188 108.720 108.800 0.179 0.000 2.557 43 G HA2 0.740 4.700 3.960 -0.000 0.000 0.292 43 G HA3 0.740 4.700 3.960 -0.000 0.000 0.292 43 G C -0.142 174.847 174.900 0.150 0.000 1.237 43 G CA 0.305 45.576 45.100 0.285 0.000 0.978 43 G HN 1.383 nan 8.290 nan 0.000 0.498 44 G N -2.348 106.550 108.800 0.164 0.000 2.548 44 G HA2 0.544 4.504 3.960 -0.000 0.000 0.301 44 G HA3 0.544 4.504 3.960 -0.000 0.000 0.301 44 G C -1.429 173.541 174.900 0.116 0.000 1.349 44 G CA -0.362 44.802 45.100 0.107 0.000 0.792 44 G HN 0.700 nan 8.290 nan 0.000 0.481 45 T N 0.819 115.434 114.554 0.102 0.000 2.840 45 T HA 0.407 4.757 4.350 -0.000 0.000 0.287 45 T C -0.421 174.351 174.700 0.120 0.000 0.991 45 T CA -0.338 61.830 62.100 0.113 0.000 0.964 45 T CB 1.554 70.472 68.868 0.082 0.000 0.954 45 T HN 0.639 nan 8.240 nan 0.000 0.438 46 L N 6.037 127.336 121.223 0.127 0.000 2.654 46 L HA 0.259 4.599 4.340 -0.000 0.000 0.271 46 L C 0.929 177.873 176.870 0.123 0.000 1.169 46 L CA 0.618 55.530 54.840 0.119 0.000 0.947 46 L CB -0.277 41.847 42.059 0.107 0.000 1.232 46 L HN 0.781 nan 8.230 nan 0.000 0.486 47 I N 0.764 121.417 120.570 0.139 0.000 4.227 47 I HA 0.413 4.582 4.170 -0.000 0.000 0.334 47 I C 0.215 176.409 176.117 0.127 0.000 1.341 47 I CA -0.278 61.094 61.300 0.119 0.000 1.123 47 I CB -0.004 38.054 38.000 0.097 0.000 1.097 47 I HN 0.432 nan 8.210 nan 0.000 0.399 48 R N 1.019 121.623 120.500 0.173 0.000 2.764 48 R HA 0.358 4.698 4.340 -0.000 0.000 0.270 48 R C 0.102 176.486 176.300 0.141 0.000 1.014 48 R CA -0.597 55.607 56.100 0.173 0.000 0.904 48 R CB 1.087 31.554 30.300 0.279 0.000 1.236 48 R HN 0.037 nan 8.270 nan 0.000 0.466 49 Q N 0.812 120.674 119.800 0.102 0.000 2.234 49 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 49 Q C 0.758 176.780 176.000 0.037 0.000 0.980 49 Q CA 1.856 57.696 55.803 0.061 0.000 0.869 49 Q CB 0.168 28.933 28.738 0.046 0.000 0.912 49 Q HN 0.459 nan 8.270 nan 0.000 0.436 50 N N -2.251 116.473 118.700 0.040 0.000 2.197 50 N HA 0.020 4.760 4.740 -0.000 0.000 0.228 50 N C -1.155 174.248 175.510 -0.177 0.000 1.212 50 N CA -0.064 52.938 53.050 -0.080 0.000 0.883 50 N CB 0.323 38.770 38.487 -0.065 0.000 1.107 50 N HN 0.035 nan 8.380 nan 0.000 0.519 51 W N 0.462 121.761 121.300 -0.002 0.000 3.129 51 W HA 0.598 5.258 4.660 -0.001 0.000 0.333 51 W C -0.909 175.615 176.519 0.008 0.000 1.141 51 W CA -0.588 56.754 57.345 -0.005 0.000 1.224 51 W CB 1.840 31.289 29.460 -0.018 0.000 1.393 51 W HN -0.330 nan 8.180 nan 0.000 0.499 52 V N 4.422 124.469 119.914 0.220 0.000 2.769 52 V HA 0.522 4.642 4.120 -0.000 0.000 0.312 52 V C -0.315 175.894 176.094 0.193 0.000 1.061 52 V CA -1.236 61.164 62.300 0.167 0.000 0.931 52 V CB 1.963 33.839 31.823 0.089 0.000 1.010 52 V HN 0.588 nan 8.190 nan 0.000 0.433 53 M N 3.616 123.304 119.600 0.145 0.000 2.268 53 M HA 0.673 5.152 4.480 -0.000 0.000 0.344 53 M C -0.538 175.808 176.300 0.077 0.000 1.106 53 M CA 0.337 55.713 55.300 0.126 0.000 1.010 53 M CB 1.668 34.338 32.600 0.116 0.000 1.649 53 M HN 0.814 nan 8.290 nan 0.000 0.443 54 T N 2.612 117.191 114.554 0.042 0.000 2.654 54 T HA 0.848 5.198 4.350 -0.000 0.000 0.289 54 T C -1.544 173.099 174.700 -0.094 0.000 1.062 54 T CA -0.454 61.633 62.100 -0.022 0.000 1.041 54 T CB 1.533 70.383 68.868 -0.031 0.000 1.417 54 T HN 0.835 nan 8.240 nan 0.000 0.510 55 A N 0.469 123.170 122.820 -0.198 0.000 2.306 55 A HA 0.748 5.068 4.320 -0.000 0.000 0.314 55 A C 1.393 178.698 177.584 -0.465 0.000 1.164 55 A CA 0.184 52.016 52.037 -0.341 0.000 0.822 55 A CB 0.506 19.246 19.000 -0.432 0.000 1.130 55 A HN 1.132 nan 8.150 nan 0.000 0.496 56 A N 1.461 123.914 122.820 -0.611 0.000 1.883 56 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 56 A C 1.800 178.914 177.584 -0.782 0.000 1.186 56 A CA 1.875 53.421 52.037 -0.819 0.000 0.624 56 A CB -1.139 16.973 19.000 -1.480 0.000 0.822 56 A HN 1.121 nan 8.150 nan 0.000 0.444 57 H N -1.276 117.357 119.070 -0.728 0.000 2.560 57 H HA -0.080 4.476 4.556 -0.000 0.000 0.283 57 H C 1.750 177.037 175.328 -0.069 0.000 1.028 57 H CA 1.349 57.320 56.048 -0.128 0.000 1.221 57 H CB -0.873 28.936 29.762 0.079 0.000 1.363 57 H HN 0.463 nan 8.280 nan 0.000 0.594 58 C N 1.195 120.189 119.300 -0.509 0.000 2.485 58 C HA 0.038 4.498 4.460 -0.000 0.000 0.278 58 C C 2.420 177.333 174.990 -0.128 0.000 1.356 58 C CA 0.473 59.324 59.018 -0.278 0.000 1.747 58 C CB -0.466 27.110 27.740 -0.274 0.000 2.001 58 C HN 0.619 nan 8.230 nan 0.000 0.501 59 V N -1.899 117.947 119.914 -0.113 0.000 3.110 59 V HA 0.268 4.388 4.120 -0.000 0.000 0.368 59 V C 0.785 176.885 176.094 0.009 0.000 1.332 59 V CA 0.692 62.969 62.300 -0.038 0.000 1.287 59 V CB -0.787 31.018 31.823 -0.029 0.000 1.277 59 V HN 0.218 nan 8.190 nan 0.000 0.502 60 D N 1.669 122.091 120.400 0.038 0.000 2.194 60 D HA 0.047 4.687 4.640 -0.000 0.000 0.204 60 D C 1.094 177.438 176.300 0.073 0.000 0.964 60 D CA 0.831 54.902 54.000 0.119 0.000 0.846 60 D CB 0.215 41.136 40.800 0.202 0.000 0.962 60 D HN 0.511 nan 8.370 nan 0.000 0.490 61 R N 1.032 121.544 120.500 0.020 0.000 2.254 61 R HA 0.238 4.578 4.340 -0.000 0.000 0.318 61 R C -0.084 176.207 176.300 -0.014 0.000 1.031 61 R CA -0.258 55.834 56.100 -0.012 0.000 0.905 61 R CB 1.127 31.384 30.300 -0.071 0.000 1.050 61 R HN -0.056 nan 8.270 nan 0.000 0.456 62 E N 3.648 123.849 120.200 0.001 0.000 1.774 62 E HA 0.026 4.376 4.350 -0.000 0.000 0.265 62 E C -0.499 176.104 176.600 0.004 0.000 1.207 62 E CA 0.155 56.561 56.400 0.010 0.000 1.054 62 E CB 0.135 29.845 29.700 0.017 0.000 1.074 62 E HN 0.269 nan 8.360 nan 0.000 0.433 63 L N 0.912 122.142 121.223 0.012 0.000 2.260 63 L HA 0.492 4.832 4.340 -0.000 0.000 0.265 63 L C 0.536 177.451 176.870 0.075 0.000 1.015 63 L CA -0.940 53.921 54.840 0.036 0.000 0.826 63 L CB 1.985 44.051 42.059 0.012 0.000 1.373 63 L HN 0.179 nan 8.230 nan 0.000 0.450 64 T N 0.353 114.959 114.554 0.086 0.000 2.912 64 T HA 0.740 5.090 4.350 -0.000 0.000 0.280 64 T C -0.771 174.096 174.700 0.278 0.000 0.989 64 T CA -0.529 61.644 62.100 0.122 0.000 0.995 64 T CB 1.290 70.181 68.868 0.040 0.000 1.077 64 T HN 0.701 nan 8.240 nan 0.000 0.531 65 R N -1.154 119.437 120.500 0.152 0.000 3.570 65 R HA 0.443 4.783 4.340 -0.000 0.000 0.270 65 R C -2.655 173.604 176.300 -0.068 0.000 0.980 65 R CA -0.819 55.201 56.100 -0.133 0.000 0.944 65 R CB 0.096 30.020 30.300 -0.627 0.000 1.278 65 R HN 0.409 nan 8.270 nan 0.000 0.549 66 V N 2.143 122.006 119.914 -0.085 0.000 2.555 66 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 66 V C -0.566 175.475 176.094 -0.088 0.000 1.038 66 V CA -0.684 61.587 62.300 -0.050 0.000 0.887 66 V CB 2.037 33.843 31.823 -0.028 0.000 0.991 66 V HN 0.542 nan 8.190 nan 0.000 0.434 67 V N 5.492 125.357 119.914 -0.082 0.000 2.378 67 V HA 0.536 4.656 4.120 -0.000 0.000 0.288 67 V C -0.102 175.935 176.094 -0.096 0.000 1.016 67 V CA -0.727 61.467 62.300 -0.177 0.000 0.840 67 V CB 1.413 33.116 31.823 -0.201 0.000 0.994 67 V HN 0.692 nan 8.190 nan 0.000 0.431 68 V N 1.298 121.135 119.914 -0.127 0.000 2.713 68 V HA 0.979 5.099 4.120 -0.000 0.000 0.307 68 V C 0.980 177.057 176.094 -0.029 0.000 1.052 68 V CA 0.010 62.301 62.300 -0.014 0.000 0.967 68 V CB 1.006 32.830 31.823 0.001 0.000 1.019 68 V HN 1.598 nan 8.190 nan 0.000 0.459 69 G N 0.910 109.762 108.800 0.086 0.000 2.295 69 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.287 69 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.287 69 G C -0.043 174.902 174.900 0.074 0.000 1.055 69 G CA 0.452 45.617 45.100 0.107 0.000 0.922 69 G HN 0.931 nan 8.290 nan 0.000 0.503 70 E N -1.457 118.846 120.200 0.172 0.000 2.248 70 E HA 0.596 4.946 4.350 -0.000 0.000 0.272 70 E C 0.705 177.610 176.600 0.507 0.000 1.008 70 E CA -0.550 55.980 56.400 0.217 0.000 0.856 70 E CB 1.645 31.389 29.700 0.072 0.000 1.120 70 E HN 0.507 nan 8.360 nan 0.000 0.397 71 H N 1.137 120.407 119.070 0.334 0.000 1.775 71 H HA 0.159 4.715 4.556 -0.000 0.000 0.164 71 H C -0.332 175.264 175.328 0.447 0.000 0.968 71 H CA -0.009 56.281 56.048 0.404 0.000 1.007 71 H CB 0.459 30.340 29.762 0.197 0.000 0.967 71 H HN 0.304 nan 8.280 nan 0.000 0.327 72 N N 1.505 120.273 118.700 0.114 0.000 2.444 72 N HA 0.121 4.861 4.740 -0.000 0.000 0.262 72 N C 0.695 176.208 175.510 0.003 0.000 0.974 72 N CA -0.042 53.033 53.050 0.041 0.000 0.933 72 N CB 1.218 39.736 38.487 0.051 0.000 1.137 72 N HN 0.433 nan 8.380 nan 0.000 0.498 73 L N 3.420 124.599 121.223 -0.073 0.000 2.056 73 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 73 L C 1.258 178.081 176.870 -0.078 0.000 1.078 73 L CA 1.258 55.986 54.840 -0.186 0.000 0.749 73 L CB -0.141 41.739 42.059 -0.298 0.000 0.901 73 L HN 0.583 nan 8.230 nan 0.000 0.433 74 N N -1.373 117.304 118.700 -0.038 0.000 2.412 74 N HA -0.024 4.716 4.740 -0.000 0.000 0.184 74 N C 0.295 175.806 175.510 0.002 0.000 1.101 74 N CA -0.042 53.000 53.050 -0.014 0.000 0.881 74 N CB 0.373 38.858 38.487 -0.004 0.000 0.969 74 N HN 0.265 nan 8.380 nan 0.000 0.459 75 Q N 0.875 120.681 119.800 0.011 0.000 2.323 75 Q HA 0.240 4.580 4.340 -0.000 0.000 0.271 75 Q C -1.417 174.601 176.000 0.030 0.000 1.048 75 Q CA -0.850 54.966 55.803 0.022 0.000 0.792 75 Q CB 1.350 30.107 28.738 0.032 0.000 1.280 75 Q HN 0.121 nan 8.270 nan 0.000 0.441 76 N N 1.815 120.532 118.700 0.027 0.000 2.497 76 N HA 0.037 4.777 4.740 -0.000 0.000 0.268 76 N C -0.376 175.146 175.510 0.020 0.000 1.171 76 N CA 0.351 53.421 53.050 0.034 0.000 0.948 76 N CB 0.667 39.173 38.487 0.032 0.000 1.069 76 N HN 0.591 nan 8.380 nan 0.000 0.460 77 N N 2.180 120.886 118.700 0.010 0.000 2.299 77 N HA 0.176 4.916 4.740 -0.000 0.000 0.187 77 N C 0.888 176.349 175.510 -0.081 0.000 1.099 77 N CA 0.296 53.338 53.050 -0.014 0.000 0.867 77 N CB 0.571 39.066 38.487 0.013 0.000 0.974 77 N HN 0.784 nan 8.380 nan 0.000 0.477 78 G N 0.707 109.464 108.800 -0.071 0.000 2.175 78 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.265 78 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.265 78 G C 0.982 175.789 174.900 -0.154 0.000 0.979 78 G CA 1.334 46.383 45.100 -0.085 0.000 0.663 78 G HN 0.501 nan 8.290 nan 0.000 0.533 79 T N -2.611 111.802 114.554 -0.236 0.000 3.040 79 T HA 0.487 4.837 4.350 -0.000 0.000 0.266 79 T C 0.459 175.025 174.700 -0.224 0.000 1.005 79 T CA 0.664 62.559 62.100 -0.341 0.000 0.906 79 T CB 0.727 69.154 68.868 -0.735 0.000 1.082 79 T HN 0.359 nan 8.240 nan 0.000 0.531 80 E N 1.674 121.748 120.200 -0.211 0.000 2.313 80 E HA 0.523 4.873 4.350 -0.000 0.000 0.272 80 E C -0.425 175.918 176.600 -0.429 0.000 1.038 80 E CA -0.257 55.937 56.400 -0.343 0.000 0.863 80 E CB 0.905 30.291 29.700 -0.523 0.000 1.060 80 E HN 0.363 nan 8.360 nan 0.000 0.402 81 Q N 1.900 121.396 119.800 -0.507 0.000 2.290 81 Q HA 0.274 4.614 4.340 -0.000 0.000 0.269 81 Q C -1.414 174.267 176.000 -0.532 0.000 1.016 81 Q CA -0.525 55.046 55.803 -0.387 0.000 0.754 81 Q CB 1.283 29.917 28.738 -0.173 0.000 1.247 81 Q HN 0.569 nan 8.270 nan 0.000 0.451 82 Y N 1.360 121.590 120.300 -0.116 0.000 2.404 82 Y HA 0.476 5.026 4.550 -0.000 0.000 0.344 82 Y C -0.062 175.745 175.900 -0.156 0.000 0.970 82 Y CA -0.684 57.309 58.100 -0.179 0.000 1.180 82 Y CB 1.275 39.595 38.460 -0.233 0.000 1.138 82 Y HN 0.289 nan 8.280 nan 0.000 0.510 83 V N 3.056 122.935 119.914 -0.058 0.000 2.789 83 V HA 0.801 4.921 4.120 -0.000 0.000 0.311 83 V C 0.078 176.119 176.094 -0.088 0.000 1.073 83 V CA -0.639 61.621 62.300 -0.066 0.000 0.921 83 V CB 2.002 33.785 31.823 -0.068 0.000 1.009 83 V HN 0.851 nan 8.190 nan 0.000 0.426 84 G N 3.545 112.304 108.800 -0.067 0.000 2.507 84 G HA2 0.492 4.452 3.960 -0.000 0.000 0.271 84 G HA3 0.492 4.452 3.960 -0.000 0.000 0.271 84 G C -0.667 174.203 174.900 -0.049 0.000 1.189 84 G CA -0.376 44.697 45.100 -0.044 0.000 0.859 84 G HN 0.802 nan 8.290 nan 0.000 0.542 85 V N 1.618 121.516 119.914 -0.027 0.000 2.385 85 V HA 0.133 4.253 4.120 -0.000 0.000 0.269 85 V C 1.107 177.170 176.094 -0.052 0.000 1.043 85 V CA -0.126 62.144 62.300 -0.051 0.000 0.906 85 V CB 0.833 32.648 31.823 -0.015 0.000 0.995 85 V HN 1.003 nan 8.190 nan 0.000 0.467 86 Q N 4.086 123.826 119.800 -0.100 0.000 2.376 86 Q HA 0.223 4.563 4.340 -0.000 0.000 0.206 86 Q C 0.680 176.633 176.000 -0.079 0.000 0.921 86 Q CA 0.392 56.149 55.803 -0.077 0.000 0.911 86 Q CB 0.875 29.563 28.738 -0.084 0.000 1.032 86 Q HN 0.613 nan 8.270 nan 0.000 0.510 87 K N 0.465 120.795 120.400 -0.115 0.000 2.527 87 K HA 0.514 4.833 4.320 -0.000 0.000 0.260 87 K C -1.843 174.725 176.600 -0.053 0.000 0.937 87 K CA -0.679 55.567 56.287 -0.068 0.000 0.826 87 K CB 1.952 34.411 32.500 -0.069 0.000 1.359 87 K HN 0.114 nan 8.250 nan 0.000 0.434 88 I N 3.376 123.954 120.570 0.015 0.000 2.433 88 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 88 I C -0.907 175.276 176.117 0.110 0.000 1.001 88 I CA -1.171 60.162 61.300 0.055 0.000 1.119 88 I CB 2.103 40.136 38.000 0.054 0.000 1.289 88 I HN 0.227 nan 8.210 nan 0.000 0.438 89 V N 7.195 127.213 119.914 0.174 0.000 2.357 89 V HA 0.291 4.411 4.120 -0.000 0.000 0.281 89 V C -0.245 176.033 176.094 0.308 0.000 1.015 89 V CA -0.632 61.802 62.300 0.224 0.000 0.827 89 V CB 1.805 33.759 31.823 0.218 0.000 1.018 89 V HN 0.498 nan 8.190 nan 0.000 0.432 90 V N 4.517 124.593 119.914 0.270 0.000 2.612 90 V HA 0.514 4.634 4.120 -0.000 0.000 0.301 90 V C 0.319 176.604 176.094 0.319 0.000 1.046 90 V CA -0.550 61.907 62.300 0.262 0.000 0.946 90 V CB 1.645 33.564 31.823 0.160 0.000 1.003 90 V HN 0.892 nan 8.190 nan 0.000 0.459 91 H N 6.805 125.925 119.070 0.083 0.000 3.094 91 H HA 0.096 4.652 4.556 -0.000 0.000 0.320 91 H C -1.809 173.505 175.328 -0.024 0.000 1.000 91 H CA -0.328 55.608 56.048 -0.187 0.000 1.413 91 H CB 1.621 31.075 29.762 -0.514 0.000 1.405 91 H HN 0.537 nan 8.280 nan 0.000 0.586 92 P HA -0.176 nan 4.420 nan 0.000 0.219 92 P C 0.288 177.640 177.300 0.087 0.000 1.144 92 P CA 1.312 64.332 63.100 -0.133 0.000 0.806 92 P CB 0.057 31.501 31.700 -0.428 0.000 0.771 93 Y N -3.684 116.667 120.300 0.085 0.000 2.458 93 Y HA 0.149 4.699 4.550 -0.001 0.000 0.256 93 Y C 0.953 176.872 175.900 0.032 0.000 1.159 93 Y CA -1.666 56.370 58.100 -0.107 0.000 1.261 93 Y CB -1.022 37.009 38.460 -0.715 0.000 1.119 93 Y HN 0.090 nan 8.280 nan 0.000 0.524 94 W N 3.301 124.714 121.300 0.188 0.000 2.223 94 W HA 0.070 4.730 4.660 0.000 0.000 0.334 94 W C -0.546 176.041 176.519 0.114 0.000 1.334 94 W CA 0.506 57.943 57.345 0.152 0.000 1.246 94 W CB 0.431 29.957 29.460 0.110 0.000 1.184 94 W HN 0.132 nan 8.180 nan 0.000 0.563 95 N N 4.234 122.472 118.700 -0.771 0.000 2.504 95 N HA 0.042 4.782 4.740 -0.000 0.000 0.280 95 N C 0.667 175.336 175.510 -1.402 0.000 1.052 95 N CA -0.260 52.292 53.050 -0.829 0.000 0.887 95 N CB 1.387 39.661 38.487 -0.356 0.000 1.323 95 N HN 0.383 nan 8.380 nan 0.000 0.509 96 T N 1.760 115.610 114.554 -1.173 0.000 2.624 96 T HA -0.207 4.143 4.350 -0.000 0.000 0.266 96 T C 0.727 175.204 174.700 -0.373 0.000 1.050 96 T CA 1.571 63.302 62.100 -0.616 0.000 1.163 96 T CB -0.192 68.571 68.868 -0.174 0.000 0.861 96 T HN 0.601 nan 8.240 nan 0.000 0.443 97 D N 0.760 120.967 120.400 -0.322 0.000 2.310 97 D HA 0.054 4.694 4.640 -0.000 0.000 0.212 97 D C 0.965 177.128 176.300 -0.229 0.000 0.965 97 D CA 0.770 54.644 54.000 -0.210 0.000 0.879 97 D CB -0.011 40.694 40.800 -0.159 0.000 0.921 97 D HN 0.418 nan 8.370 nan 0.000 0.510 98 D N -2.165 118.029 120.400 -0.342 0.000 2.898 98 D HA 0.539 5.179 4.640 -0.000 0.000 0.266 98 D C 0.357 176.492 176.300 -0.276 0.000 1.173 98 D CA 0.313 54.160 54.000 -0.255 0.000 1.078 98 D CB 1.373 42.056 40.800 -0.195 0.000 1.326 98 D HN -0.112 nan 8.370 nan 0.000 0.622 99 A N -1.543 121.255 122.820 -0.037 0.000 3.555 99 A HA 0.275 4.594 4.320 -0.000 0.000 0.216 99 A C 1.402 178.926 177.584 -0.100 0.000 0.826 99 A CA 1.197 53.226 52.037 -0.014 0.000 1.969 99 A CB -2.191 16.837 19.000 0.048 0.000 0.742 99 A HN 1.928 nan 8.150 nan 0.000 0.670 100 G N -2.469 106.313 108.800 -0.031 0.000 2.451 100 G HA2 0.260 4.220 3.960 -0.000 0.000 0.208 100 G HA3 0.260 4.220 3.960 -0.000 0.000 0.208 100 G C 0.348 175.241 174.900 -0.011 0.000 1.248 100 G CA 0.575 45.589 45.100 -0.143 0.000 0.989 100 G HN 1.898 nan 8.290 nan 0.000 0.559 101 Y N -1.001 119.321 120.300 0.038 0.000 4.177 101 Y HA -0.152 4.398 4.550 0.000 0.000 0.227 101 Y C 0.903 176.679 175.900 -0.206 0.000 1.154 101 Y CA 1.013 58.967 58.100 -0.243 0.000 1.887 101 Y CB -1.804 36.586 38.460 -0.116 0.000 1.594 101 Y HN 0.785 nan 8.280 nan 0.000 0.668 102 D N 1.639 121.970 120.400 -0.116 0.000 2.498 102 D HA 0.453 5.092 4.640 -0.000 0.000 0.229 102 D C -0.044 175.981 176.300 -0.457 0.000 1.188 102 D CA 0.390 54.144 54.000 -0.410 0.000 1.028 102 D CB -0.368 40.335 40.800 -0.162 0.000 1.087 102 D HN 0.457 nan 8.370 nan 0.000 0.510 103 I N 1.006 121.289 120.570 -0.477 0.000 2.743 103 I HA 0.615 4.785 4.170 -0.000 0.000 0.292 103 I C -1.959 174.059 176.117 -0.166 0.000 1.343 103 I CA -0.511 60.585 61.300 -0.340 0.000 1.038 103 I CB 1.645 39.337 38.000 -0.513 0.000 1.311 103 I HN 0.252 nan 8.210 nan 0.000 0.426 104 A N 7.393 130.212 122.820 -0.002 0.000 2.539 104 A HA 0.884 5.204 4.320 -0.000 0.000 0.296 104 A C -2.011 175.712 177.584 0.231 0.000 1.073 104 A CA -0.586 51.545 52.037 0.157 0.000 0.700 104 A CB 1.827 20.829 19.000 0.003 0.000 1.296 104 A HN 0.632 nan 8.150 nan 0.000 0.405 105 L N 1.489 122.893 121.223 0.302 0.000 2.362 105 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 105 L C -1.124 175.936 176.870 0.317 0.000 0.998 105 L CA -0.436 54.605 54.840 0.336 0.000 0.820 105 L CB 1.749 43.979 42.059 0.285 0.000 1.270 105 L HN 0.592 nan 8.230 nan 0.000 0.415 106 L N 3.477 124.841 121.223 0.236 0.000 2.349 106 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 106 L C -0.151 176.485 176.870 -0.390 0.000 0.996 106 L CA -0.566 54.263 54.840 -0.020 0.000 0.825 106 L CB 1.833 43.890 42.059 -0.003 0.000 1.243 106 L HN 0.576 nan 8.230 nan 0.000 0.412 107 R N 3.912 123.965 120.500 -0.746 0.000 2.234 107 R HA 0.496 4.836 4.340 -0.000 0.000 0.324 107 R C -0.811 175.178 176.300 -0.519 0.000 1.054 107 R CA -0.555 54.857 56.100 -1.147 0.000 0.912 107 R CB 0.721 30.251 30.300 -1.283 0.000 1.030 107 R HN 0.614 nan 8.270 nan 0.000 0.455 108 L N 3.690 124.653 121.223 -0.433 0.000 2.395 108 L HA 0.213 4.553 4.340 -0.000 0.000 0.269 108 L C 1.674 178.424 176.870 -0.200 0.000 1.133 108 L CA -0.331 54.367 54.840 -0.236 0.000 0.812 108 L CB 1.101 43.058 42.059 -0.171 0.000 1.125 108 L HN 0.746 nan 8.230 nan 0.000 0.452 109 A N 2.294 125.038 122.820 -0.127 0.000 1.933 109 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 109 A C 0.955 178.492 177.584 -0.078 0.000 1.175 109 A CA 1.399 53.383 52.037 -0.087 0.000 0.628 109 A CB -0.125 18.844 19.000 -0.053 0.000 0.814 109 A HN 0.833 nan 8.150 nan 0.000 0.444 110 Q N -1.531 118.223 119.800 -0.076 0.000 2.495 110 Q HA 0.489 4.829 4.340 -0.000 0.000 0.287 110 Q C -1.319 174.647 176.000 -0.057 0.000 1.078 110 Q CA -0.651 55.118 55.803 -0.056 0.000 0.793 110 Q CB 2.189 30.905 28.738 -0.037 0.000 1.459 110 Q HN 0.285 nan 8.270 nan 0.000 0.422 111 S N 1.090 116.768 115.700 -0.036 0.000 2.499 111 S HA 0.262 4.731 4.470 -0.000 0.000 0.275 111 S C 0.031 174.623 174.600 -0.013 0.000 1.257 111 S CA -0.695 57.493 58.200 -0.019 0.000 1.050 111 S CB 0.502 63.702 63.200 -0.000 0.000 0.937 111 S HN 0.447 nan 8.310 nan 0.000 0.490 112 V N 2.300 122.208 119.914 -0.009 0.000 3.051 112 V HA 0.398 4.518 4.120 -0.000 0.000 0.306 112 V C 0.385 176.482 176.094 0.006 0.000 1.083 112 V CA -0.414 61.882 62.300 -0.007 0.000 1.104 112 V CB 0.427 32.247 31.823 -0.004 0.000 1.027 112 V HN 0.693 nan 8.190 nan 0.000 0.483 113 T N 5.687 120.245 114.554 0.006 0.000 2.749 113 T HA 0.508 4.857 4.350 -0.000 0.000 0.295 113 T C -0.051 174.665 174.700 0.026 0.000 0.936 113 T CA -0.136 61.973 62.100 0.015 0.000 1.060 113 T CB 0.162 69.037 68.868 0.012 0.000 0.904 113 T HN 0.585 nan 8.240 nan 0.000 0.500 114 L N 5.101 126.340 121.223 0.027 0.000 2.326 114 L HA 0.518 4.858 4.340 -0.000 0.000 0.278 114 L C 0.485 177.372 176.870 0.028 0.000 1.092 114 L CA -0.645 54.214 54.840 0.031 0.000 0.810 114 L CB 0.527 42.602 42.059 0.026 0.000 1.153 114 L HN 0.767 nan 8.230 nan 0.000 0.439 115 N N -1.051 117.667 118.700 0.030 0.000 3.439 115 N HA 0.223 4.962 4.740 -0.000 0.000 0.313 115 N C 0.116 175.586 175.510 -0.067 0.000 1.598 115 N CA -0.497 52.558 53.050 0.009 0.000 0.830 115 N CB 0.510 39.050 38.487 0.090 0.000 1.849 115 N HN 0.289 nan 8.380 nan 0.000 0.598 116 S N -1.691 113.877 115.700 -0.220 0.000 2.474 116 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 116 S C 0.703 175.037 174.600 -0.445 0.000 0.997 116 S CA 0.798 58.770 58.200 -0.379 0.000 0.949 116 S CB -0.776 62.102 63.200 -0.537 0.000 0.766 116 S HN 0.547 nan 8.310 nan 0.000 0.517 117 Y N 1.043 121.332 120.300 -0.019 0.000 2.503 117 Y HA 0.386 4.936 4.550 -0.000 0.000 0.277 117 Y C 0.618 176.528 175.900 0.017 0.000 1.102 117 Y CA -0.408 57.688 58.100 -0.007 0.000 1.261 117 Y CB 0.275 38.731 38.460 -0.006 0.000 1.096 117 Y HN 0.047 nan 8.280 nan 0.000 0.546 118 V N 2.113 122.115 119.914 0.146 0.000 2.376 118 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 118 V C -0.550 175.582 176.094 0.063 0.000 1.015 118 V CA -0.744 61.618 62.300 0.103 0.000 0.834 118 V CB 1.219 33.094 31.823 0.086 0.000 1.001 118 V HN 0.023 nan 8.190 nan 0.000 0.428 119 Q N 2.966 122.807 119.800 0.068 0.000 2.544 119 Q HA 0.641 4.980 4.340 -0.000 0.000 0.291 119 Q C -1.047 175.000 176.000 0.079 0.000 1.068 119 Q CA -0.762 55.074 55.803 0.055 0.000 0.785 119 Q CB 3.187 31.943 28.738 0.030 0.000 1.481 119 Q HN 0.611 nan 8.270 nan 0.000 0.430 120 L N 0.571 121.838 121.223 0.073 0.000 2.350 120 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 120 L C 0.909 177.842 176.870 0.105 0.000 1.099 120 L CA -0.734 54.159 54.840 0.087 0.000 0.808 120 L CB 0.999 43.101 42.059 0.072 0.000 1.149 120 L HN 0.637 nan 8.230 nan 0.000 0.442 121 G N 2.137 111.010 108.800 0.122 0.000 2.406 121 G HA2 0.379 4.339 3.960 -0.000 0.000 0.251 121 G HA3 0.379 4.339 3.960 -0.000 0.000 0.251 121 G C -0.292 174.676 174.900 0.114 0.000 1.271 121 G CA -0.377 44.810 45.100 0.146 0.000 0.859 121 G HN 0.333 nan 8.290 nan 0.000 0.540 122 V N 3.858 123.848 119.914 0.126 0.000 2.432 122 V HA 0.231 4.351 4.120 -0.000 0.000 0.271 122 V C 0.602 176.736 176.094 0.066 0.000 1.046 122 V CA -0.316 62.040 62.300 0.093 0.000 0.945 122 V CB 0.613 32.503 31.823 0.111 0.000 0.992 122 V HN 0.487 nan 8.190 nan 0.000 0.471 123 L N 6.851 128.090 121.223 0.026 0.000 2.379 123 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 123 L C -1.971 174.854 176.870 -0.074 0.000 1.084 123 L CA -1.782 53.044 54.840 -0.024 0.000 0.802 123 L CB 0.682 42.736 42.059 -0.008 0.000 1.175 123 L HN 0.428 nan 8.230 nan 0.000 0.448 124 P HA 0.146 nan 4.420 nan 0.000 0.274 124 P C -0.732 176.521 177.300 -0.079 0.000 1.260 124 P CA -0.689 62.290 63.100 -0.202 0.000 0.793 124 P CB 0.450 31.884 31.700 -0.442 0.000 1.048 125 R N 0.372 120.848 120.500 -0.040 0.000 2.442 125 R HA 0.394 4.733 4.340 -0.000 0.000 0.291 125 R C -0.063 176.226 176.300 -0.017 0.000 1.069 125 R CA -0.316 55.776 56.100 -0.013 0.000 1.022 125 R CB 0.060 30.363 30.300 0.005 0.000 0.976 125 R HN 0.597 nan 8.270 nan 0.000 0.443 126 A N 2.502 125.315 122.820 -0.012 0.000 2.565 126 A HA 0.292 4.612 4.320 -0.000 0.000 0.237 126 A C 1.271 178.846 177.584 -0.015 0.000 1.053 126 A CA 0.860 52.890 52.037 -0.013 0.000 0.755 126 A CB -0.141 18.855 19.000 -0.006 0.000 0.980 126 A HN 1.042 nan 8.150 nan 0.000 0.506 127 G N 1.748 110.534 108.800 -0.023 0.000 2.176 127 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.253 127 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.253 127 G C 0.450 175.347 174.900 -0.006 0.000 0.979 127 G CA 0.528 45.615 45.100 -0.022 0.000 0.641 127 G HN 1.248 nan 8.290 nan 0.000 0.530 128 T N 2.577 117.140 114.554 0.015 0.000 2.799 128 T HA 0.517 4.867 4.350 -0.000 0.000 0.296 128 T C 0.357 175.103 174.700 0.077 0.000 0.947 128 T CA 0.285 62.418 62.100 0.055 0.000 1.141 128 T CB 0.887 69.811 68.868 0.094 0.000 0.891 128 T HN 0.280 nan 8.240 nan 0.000 0.533 129 I N 4.655 125.257 120.570 0.055 0.000 2.418 129 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 129 I C 0.086 176.216 176.117 0.021 0.000 1.008 129 I CA -0.965 60.356 61.300 0.035 0.000 1.104 129 I CB 1.190 39.196 38.000 0.010 0.000 1.264 129 I HN 0.480 nan 8.210 nan 0.000 0.438 130 L N 4.719 125.943 121.223 0.002 0.000 2.371 130 L HA 0.522 4.862 4.340 -0.000 0.000 0.272 130 L C 0.984 177.838 176.870 -0.027 0.000 1.124 130 L CA -0.314 54.499 54.840 -0.045 0.000 0.816 130 L CB 1.017 43.006 42.059 -0.116 0.000 1.129 130 L HN 0.739 nan 8.230 nan 0.000 0.448 131 A N 2.729 125.531 122.820 -0.030 0.000 2.366 131 A HA 0.166 4.486 4.320 -0.000 0.000 0.249 131 A C 0.019 177.587 177.584 -0.027 0.000 1.084 131 A CA -0.383 51.642 52.037 -0.020 0.000 0.794 131 A CB 0.083 19.074 19.000 -0.016 0.000 1.034 131 A HN 0.806 nan 8.150 nan 0.000 0.491 132 N N 0.207 118.894 118.700 -0.021 0.000 2.454 132 N HA 0.066 4.806 4.740 -0.000 0.000 0.254 132 N C 0.178 175.674 175.510 -0.024 0.000 1.228 132 N CA 0.970 54.005 53.050 -0.026 0.000 0.900 132 N CB -0.151 38.320 38.487 -0.027 0.000 1.089 132 N HN 0.717 nan 8.380 nan 0.000 0.449 133 N N 0.110 118.791 118.700 -0.032 0.000 2.776 133 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 133 N C -1.311 174.184 175.510 -0.025 0.000 1.111 133 N CA 0.675 53.708 53.050 -0.028 0.000 0.711 133 N CB -0.896 37.593 38.487 0.003 0.000 1.065 133 N HN 0.374 nan 8.380 nan 0.000 0.556 134 S N 1.238 116.908 115.700 -0.051 0.000 2.549 134 S HA 0.202 4.672 4.470 -0.000 0.000 0.279 134 S C -2.047 172.520 174.600 -0.055 0.000 1.321 134 S CA -0.687 57.485 58.200 -0.048 0.000 1.054 134 S CB 0.792 63.937 63.200 -0.091 0.000 0.899 134 S HN 0.117 nan 8.310 nan 0.000 0.497 135 P HA 0.263 nan 4.420 nan 0.000 0.276 135 P C -0.976 176.386 177.300 0.105 0.000 1.264 135 P CA -0.204 62.980 63.100 0.140 0.000 0.769 135 P CB -0.135 31.801 31.700 0.392 0.000 0.840 136 C N 4.043 123.248 119.300 -0.158 0.000 2.994 136 C HA 0.573 5.033 4.460 -0.000 0.000 0.305 136 C C -0.703 174.075 174.990 -0.354 0.000 1.251 136 C CA -0.602 58.362 59.018 -0.089 0.000 1.478 136 C CB 1.254 28.869 27.740 -0.208 0.000 1.922 136 C HN 0.495 nan 8.230 nan 0.000 0.472 137 Y N 0.770 121.055 120.300 -0.026 0.000 2.409 137 Y HA 0.672 5.222 4.550 -0.000 0.000 0.343 137 Y C 0.043 175.807 175.900 -0.226 0.000 0.973 137 Y CA -0.655 57.375 58.100 -0.117 0.000 1.064 137 Y CB 1.325 39.647 38.460 -0.230 0.000 1.207 137 Y HN 0.629 nan 8.280 nan 0.000 0.452 138 I N 3.828 124.374 120.570 -0.039 0.000 2.354 138 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 138 I C -0.512 175.544 176.117 -0.101 0.000 0.989 138 I CA -0.266 61.008 61.300 -0.042 0.000 1.188 138 I CB 0.842 38.899 38.000 0.095 0.000 1.342 138 I HN 0.774 nan 8.210 nan 0.000 0.457 139 T N 2.921 117.373 114.554 -0.170 0.000 2.918 139 T HA 0.947 5.297 4.350 -0.000 0.000 0.286 139 T C -0.143 174.456 174.700 -0.169 0.000 1.026 139 T CA -0.574 61.372 62.100 -0.257 0.000 1.031 139 T CB 1.945 70.566 68.868 -0.413 0.000 1.046 139 T HN 1.023 nan 8.240 nan 0.000 0.479 140 G N 0.067 108.705 108.800 -0.270 0.000 2.350 140 G HA2 0.237 4.197 3.960 -0.000 0.000 0.304 140 G HA3 0.237 4.197 3.960 -0.000 0.000 0.304 140 G C -0.881 173.868 174.900 -0.251 0.000 1.421 140 G CA -0.887 44.083 45.100 -0.218 0.000 0.934 140 G HN 0.642 nan 8.290 nan 0.000 0.632 141 W N 1.144 122.417 121.300 -0.046 0.000 3.353 141 W HA 0.350 5.010 4.660 -0.000 0.000 0.304 141 W C 1.362 177.850 176.519 -0.051 0.000 1.273 141 W CA 0.082 57.331 57.345 -0.161 0.000 1.773 141 W CB 0.255 29.390 29.460 -0.542 0.000 1.095 141 W HN 0.845 nan 8.180 nan 0.000 0.676 142 G N 1.130 110.069 108.800 0.231 0.000 2.699 142 G HA2 0.284 4.244 3.960 -0.000 0.000 0.246 142 G HA3 0.284 4.244 3.960 -0.000 0.000 0.246 142 G C 0.091 175.076 174.900 0.142 0.000 1.219 142 G CA -0.651 44.569 45.100 0.201 0.000 0.866 142 G HN -0.026 nan 8.290 nan 0.000 0.572 143 L N -0.138 121.159 121.223 0.123 0.000 2.461 143 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 143 L C 1.814 178.729 176.870 0.075 0.000 1.197 143 L CA -0.029 54.868 54.840 0.095 0.000 0.836 143 L CB 0.418 42.529 42.059 0.087 0.000 1.105 143 L HN 0.724 nan 8.230 nan 0.000 0.477 144 T N -2.046 112.547 114.554 0.065 0.000 3.065 144 T HA 0.221 4.571 4.350 -0.000 0.000 0.252 144 T C 0.817 175.545 174.700 0.046 0.000 1.099 144 T CA -0.082 62.050 62.100 0.053 0.000 1.063 144 T CB 0.195 69.093 68.868 0.050 0.000 0.948 144 T HN 0.506 nan 8.240 nan 0.000 0.506 148 N N 0.511 119.236 118.700 0.041 0.000 2.714 148 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 148 N C 0.644 176.178 175.510 0.041 0.000 1.117 148 N CA 1.491 54.565 53.050 0.040 0.000 0.719 148 N CB -0.815 37.691 38.487 0.032 0.000 1.081 148 N HN 0.949 nan 8.380 nan 0.000 0.557 149 G N -0.294 108.534 108.800 0.046 0.000 2.504 149 G HA2 0.473 4.433 3.960 -0.000 0.000 0.257 149 G HA3 0.473 4.433 3.960 -0.000 0.000 0.257 149 G C 0.141 175.074 174.900 0.055 0.000 1.451 149 G CA -0.117 45.011 45.100 0.047 0.000 1.059 149 G HN 0.354 nan 8.290 nan 0.000 0.550 150 Q N -1.342 118.493 119.800 0.059 0.000 2.433 150 Q HA 0.613 4.953 4.340 -0.000 0.000 0.279 150 Q C -0.838 175.210 176.000 0.080 0.000 1.105 150 Q CA -0.980 54.863 55.803 0.066 0.000 0.815 150 Q CB 1.923 30.694 28.738 0.055 0.000 1.403 150 Q HN 0.356 nan 8.270 nan 0.000 0.435 151 L N 1.432 122.712 121.223 0.094 0.000 2.483 151 L HA 0.290 4.630 4.340 -0.000 0.000 0.276 151 L C 0.433 177.364 176.870 0.101 0.000 1.213 151 L CA -0.238 54.670 54.840 0.114 0.000 0.843 151 L CB 0.335 42.467 42.059 0.123 0.000 1.107 151 L HN 0.847 nan 8.230 nan 0.000 0.487 152 A N 2.496 125.389 122.820 0.122 0.000 2.407 152 A HA 0.140 4.460 4.320 -0.000 0.000 0.248 152 A C 0.807 178.483 177.584 0.152 0.000 1.082 152 A CA -0.167 51.939 52.037 0.115 0.000 0.785 152 A CB 0.541 19.597 19.000 0.093 0.000 1.020 152 A HN 0.909 nan 8.150 nan 0.000 0.489 153 Q N -0.263 119.598 119.800 0.101 0.000 2.187 153 Q HA -0.015 4.325 4.340 -0.000 0.000 0.199 153 Q C 0.525 176.606 176.000 0.134 0.000 0.957 153 Q CA 1.457 57.311 55.803 0.086 0.000 0.857 153 Q CB 0.015 28.780 28.738 0.046 0.000 0.929 153 Q HN 0.946 nan 8.270 nan 0.000 0.453 154 T N -1.783 112.825 114.554 0.090 0.000 2.918 154 T HA 0.439 4.789 4.350 -0.000 0.000 0.286 154 T C -0.336 174.279 174.700 -0.142 0.000 1.026 154 T CA -0.956 61.103 62.100 -0.067 0.000 1.031 154 T CB 1.603 70.380 68.868 -0.152 0.000 1.046 154 T HN 0.002 nan 8.240 nan 0.000 0.479 155 L N 2.729 123.694 121.223 -0.431 0.000 2.584 155 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 155 L C -0.025 176.661 176.870 -0.308 0.000 1.195 155 L CA 0.595 54.982 54.840 -0.755 0.000 0.920 155 L CB -0.097 41.585 42.059 -0.629 0.000 1.173 155 L HN 0.586 nan 8.230 nan 0.000 0.489 156 Q N 4.944 124.580 119.800 -0.274 0.000 2.222 156 Q HA 0.413 4.752 4.340 -0.000 0.000 0.252 156 Q C -0.878 175.072 176.000 -0.085 0.000 0.926 156 Q CA -0.359 55.382 55.803 -0.105 0.000 0.899 156 Q CB 1.729 30.429 28.738 -0.062 0.000 1.250 156 Q HN 0.754 nan 8.270 nan 0.000 0.441 157 Q N -0.529 119.283 119.800 0.020 0.000 2.359 157 Q HA 0.885 5.225 4.340 -0.000 0.000 0.274 157 Q C -1.673 174.416 176.000 0.147 0.000 1.074 157 Q CA -1.118 54.724 55.803 0.065 0.000 0.810 157 Q CB 2.212 31.050 28.738 0.167 0.000 1.342 157 Q HN 0.525 nan 8.270 nan 0.000 0.427 158 A N 1.945 124.861 122.820 0.159 0.000 2.486 158 A HA 0.512 4.832 4.320 -0.000 0.000 0.300 158 A C -2.131 175.515 177.584 0.103 0.000 1.048 158 A CA -0.666 51.462 52.037 0.152 0.000 0.696 158 A CB 1.350 20.396 19.000 0.076 0.000 1.278 158 A HN 0.721 nan 8.150 nan 0.000 0.405 159 Y N 2.188 122.421 120.300 -0.111 0.000 2.486 159 Y HA 0.536 5.086 4.550 -0.000 0.000 0.348 159 Y C -0.785 174.986 175.900 -0.214 0.000 1.000 159 Y CA -0.604 57.245 58.100 -0.417 0.000 1.253 159 Y CB 0.841 39.111 38.460 -0.317 0.000 1.140 159 Y HN 0.488 nan 8.280 nan 0.000 0.526 160 L N 10.650 131.466 121.223 -0.679 0.000 2.462 160 L HA 0.499 4.839 4.340 -0.000 0.000 0.255 160 L C -2.574 173.968 176.870 -0.548 0.000 1.076 160 L CA -2.178 52.399 54.840 -0.438 0.000 0.920 160 L CB 1.115 43.079 42.059 -0.159 0.000 1.214 160 L HN 0.439 nan 8.230 nan 0.000 0.472 161 P HA 0.226 nan 4.420 nan 0.000 0.275 161 P C -0.266 176.906 177.300 -0.212 0.000 1.228 161 P CA -0.213 62.612 63.100 -0.458 0.000 0.786 161 P CB 0.708 32.174 31.700 -0.391 0.000 0.927 162 T N -0.677 113.788 114.554 -0.148 0.000 2.813 162 T HA 0.296 4.646 4.350 -0.000 0.000 0.297 162 T C 0.160 174.836 174.700 -0.039 0.000 1.036 162 T CA -0.471 61.581 62.100 -0.080 0.000 1.044 162 T CB 0.180 69.001 68.868 -0.078 0.000 0.993 162 T HN 0.173 nan 8.240 nan 0.000 0.535 163 V N 3.083 122.993 119.914 -0.006 0.000 2.444 163 V HA 0.336 4.455 4.120 -0.000 0.000 0.294 163 V C 0.008 176.091 176.094 -0.019 0.000 1.022 163 V CA -1.084 61.208 62.300 -0.014 0.000 0.850 163 V CB 1.162 33.000 31.823 0.026 0.000 0.992 163 V HN 1.149 nan 8.190 nan 0.000 0.426 164 D N 2.920 123.297 120.400 -0.038 0.000 2.363 164 D HA -0.061 4.579 4.640 -0.000 0.000 0.240 164 D C 0.997 177.306 176.300 0.015 0.000 1.236 164 D CA -0.177 53.823 54.000 0.000 0.000 0.927 164 D CB 0.674 41.472 40.800 -0.004 0.000 1.150 164 D HN 0.449 nan 8.370 nan 0.000 0.458 165 Y N 0.847 121.120 120.300 -0.045 0.000 2.181 165 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 165 Y C 2.449 178.321 175.900 -0.046 0.000 1.146 165 Y CA 2.366 60.445 58.100 -0.035 0.000 1.164 165 Y CB -0.731 37.716 38.460 -0.022 0.000 0.982 165 Y HN 0.506 nan 8.280 nan 0.000 0.515 166 A N 0.466 123.212 122.820 -0.124 0.000 1.892 166 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 166 A C 2.303 179.723 177.584 -0.274 0.000 1.188 166 A CA 2.372 54.277 52.037 -0.219 0.000 0.631 166 A CB -1.204 17.732 19.000 -0.107 0.000 0.822 166 A HN 0.560 nan 8.150 nan 0.000 0.447 167 I N -1.309 119.098 120.570 -0.271 0.000 2.202 167 I HA -0.252 3.917 4.170 -0.000 0.000 0.242 167 I C 2.590 178.383 176.117 -0.540 0.000 1.091 167 I CA 1.168 62.206 61.300 -0.435 0.000 1.368 167 I CB -0.539 37.184 38.000 -0.461 0.000 1.058 167 I HN 0.469 nan 8.210 nan 0.000 0.410 168 C N 0.925 120.022 119.300 -0.338 0.000 2.432 168 C HA -0.052 4.408 4.460 -0.000 0.000 0.282 168 C C 2.620 177.587 174.990 -0.038 0.000 1.388 168 C CA 1.296 60.235 59.018 -0.132 0.000 1.777 168 C CB -1.247 26.509 27.740 0.027 0.000 1.882 168 C HN 0.607 nan 8.230 nan 0.000 0.520 169 S N -0.652 114.890 115.700 -0.265 0.000 2.573 169 S HA 0.210 4.680 4.470 -0.000 0.000 0.244 169 S C 0.953 175.482 174.600 -0.117 0.000 0.984 169 S CA 0.061 58.144 58.200 -0.195 0.000 1.001 169 S CB 0.143 63.026 63.200 -0.528 0.000 0.788 169 S HN 0.522 nan 8.310 nan 0.000 0.456 170 S N 1.310 116.971 115.700 -0.064 0.000 2.412 170 S HA 0.201 4.670 4.470 -0.000 0.000 0.199 170 S C 0.505 175.158 174.600 0.089 0.000 1.099 170 S CA 0.917 59.121 58.200 0.006 0.000 1.243 170 S CB -0.608 62.623 63.200 0.052 0.000 0.996 170 S HN 0.619 nan 8.310 nan 0.000 0.402 171 Y N -1.254 119.010 120.300 -0.061 0.000 2.852 171 Y HA -0.335 4.215 4.550 -0.000 0.000 0.469 171 Y C 1.311 177.144 175.900 -0.112 0.000 1.168 171 Y CA 1.304 59.358 58.100 -0.076 0.000 2.632 171 Y CB -1.320 37.151 38.460 0.019 0.000 1.196 171 Y HN 0.468 nan 8.280 nan 0.000 0.624 172 W N 1.254 122.670 121.300 0.192 0.000 3.114 172 W HA 0.367 5.027 4.660 -0.000 0.000 0.279 172 W C 1.535 178.107 176.519 0.089 0.000 1.277 172 W CA 1.438 58.858 57.345 0.125 0.000 1.630 172 W CB 0.278 29.826 29.460 0.146 0.000 1.087 172 W HN 0.905 nan 8.180 nan 0.000 0.637 173 G N 0.756 109.725 108.800 0.282 0.000 2.528 173 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.262 173 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.262 173 G C 0.815 175.810 174.900 0.158 0.000 1.200 173 G CA 0.484 45.681 45.100 0.161 0.000 0.951 173 G HN 0.342 nan 8.290 nan 0.000 0.566 174 S N -0.494 115.286 115.700 0.134 0.000 2.650 174 S HA 0.209 4.679 4.470 -0.000 0.000 0.219 174 S C 1.835 176.522 174.600 0.145 0.000 0.960 174 S CA 1.544 59.820 58.200 0.127 0.000 0.925 174 S CB 0.167 63.419 63.200 0.088 0.000 0.775 174 S HN 0.879 nan 8.310 nan 0.000 0.525 175 T N 1.831 116.505 114.554 0.199 0.000 2.857 175 T HA 0.050 4.399 4.350 -0.000 0.000 0.266 175 T C 0.859 175.641 174.700 0.137 0.000 1.048 175 T CA 0.913 63.117 62.100 0.174 0.000 1.139 175 T CB -0.187 68.891 68.868 0.350 0.000 0.874 175 T HN 0.461 nan 8.240 nan 0.000 0.455 176 V N 2.262 122.277 119.914 0.169 0.000 2.509 176 V HA 0.486 4.606 4.120 -0.000 0.000 0.284 176 V C -0.699 175.544 176.094 0.248 0.000 1.047 176 V CA -0.744 61.644 62.300 0.147 0.000 0.952 176 V CB 1.062 32.964 31.823 0.132 0.000 0.988 176 V HN 0.012 nan 8.190 nan 0.000 0.469 177 K N 4.270 124.753 120.400 0.137 0.000 2.238 177 K HA 0.352 4.672 4.320 -0.000 0.000 0.239 177 K C 0.834 177.341 176.600 -0.154 0.000 0.987 177 K CA -0.679 55.614 56.287 0.009 0.000 0.857 177 K CB 1.228 33.683 32.500 -0.075 0.000 1.154 177 K HN 0.768 nan 8.250 nan 0.000 0.439 178 N N 0.557 118.950 118.700 -0.512 0.000 2.396 178 N HA -0.132 4.608 4.740 -0.000 0.000 0.180 178 N C 0.612 175.933 175.510 -0.315 0.000 1.028 178 N CA 0.876 53.498 53.050 -0.713 0.000 0.893 178 N CB 0.317 38.330 38.487 -0.790 0.000 0.967 178 N HN 0.521 nan 8.380 nan 0.000 0.440 179 S N -0.212 115.355 115.700 -0.222 0.000 2.754 179 S HA 0.184 4.653 4.470 -0.000 0.000 0.223 179 S C 0.443 175.018 174.600 -0.042 0.000 0.951 179 S CA -0.282 57.829 58.200 -0.148 0.000 0.954 179 S CB -0.229 62.856 63.200 -0.193 0.000 0.780 179 S HN 0.167 nan 8.310 nan 0.000 0.509 180 M N 0.933 120.504 119.600 -0.049 0.000 2.591 180 M HA 0.558 5.038 4.480 -0.000 0.000 0.306 180 M C -1.403 174.913 176.300 0.027 0.000 1.190 180 M CA -0.773 54.523 55.300 -0.006 0.000 0.889 180 M CB 2.630 35.200 32.600 -0.050 0.000 1.728 180 M HN -0.113 nan 8.290 nan 0.000 0.458 181 V N 0.787 120.746 119.914 0.074 0.000 2.495 181 V HA 0.482 4.601 4.120 -0.000 0.000 0.298 181 V C -0.904 175.296 176.094 0.178 0.000 1.031 181 V CA -0.782 61.582 62.300 0.108 0.000 0.871 181 V CB 1.719 33.596 31.823 0.089 0.000 0.988 181 V HN 0.965 nan 8.190 nan 0.000 0.432 182 C N 3.957 123.340 119.300 0.138 0.000 2.382 182 C HA 0.961 5.421 4.460 -0.000 0.000 0.327 182 C C 0.473 175.571 174.990 0.180 0.000 1.250 182 C CA -0.472 58.627 59.018 0.136 0.000 1.707 182 C CB 0.482 28.289 27.740 0.112 0.000 2.272 182 C HN 1.074 nan 8.230 nan 0.000 0.506 183 A N 2.580 125.548 122.820 0.247 0.000 2.520 183 A HA 0.914 5.234 4.320 -0.000 0.000 0.298 183 A C 0.116 177.772 177.584 0.121 0.000 1.051 183 A CA 0.498 52.616 52.037 0.135 0.000 0.690 183 A CB 0.887 19.926 19.000 0.065 0.000 1.281 183 A HN 2.403 nan 8.150 nan 0.000 0.402 184 G N 1.014 109.835 108.800 0.035 0.000 2.554 184 G HA2 0.390 4.350 3.960 -0.000 0.000 0.253 184 G HA3 0.390 4.350 3.960 -0.000 0.000 0.253 184 G C 1.480 176.423 174.900 0.072 0.000 1.172 184 G CA 1.593 46.710 45.100 0.028 0.000 0.950 184 G HN 2.887 nan 8.290 nan 0.000 0.557 185 G N -0.356 108.485 108.800 0.069 0.000 2.141 185 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.242 185 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.242 185 G C 0.819 175.726 174.900 0.011 0.000 0.982 185 G CA 1.422 46.554 45.100 0.053 0.000 0.662 185 G HN 2.159 nan 8.290 nan 0.000 0.527 186 D N 0.135 120.545 120.400 0.016 0.000 2.347 186 D HA 0.319 4.959 4.640 -0.000 0.000 0.215 186 D C 1.777 178.074 176.300 -0.005 0.000 0.976 186 D CA 0.848 54.853 54.000 0.009 0.000 0.884 186 D CB -0.748 40.066 40.800 0.022 0.000 0.915 186 D HN 1.677 nan 8.370 nan 0.000 0.526 187 G N 1.150 109.944 108.800 -0.009 0.000 2.212 187 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.255 187 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.255 187 G C 0.006 174.906 174.900 0.001 0.000 1.062 187 G CA -0.120 44.971 45.100 -0.014 0.000 0.815 187 G HN 0.450 nan 8.290 nan 0.000 0.497 188 R N -0.370 120.150 120.500 0.033 0.000 2.499 188 R HA 0.100 4.440 4.340 -0.000 0.000 0.266 188 R C 0.936 177.257 176.300 0.036 0.000 0.925 188 R CA 1.836 57.958 56.100 0.038 0.000 1.060 188 R CB -0.058 30.266 30.300 0.040 0.000 0.847 188 R HN 1.605 nan 8.270 nan 0.000 0.428 189 S N -0.059 115.665 115.700 0.042 0.000 2.663 189 S HA 0.465 4.935 4.470 -0.000 0.000 0.264 189 S C -0.530 174.100 174.600 0.049 0.000 1.112 189 S CA -0.667 57.561 58.200 0.046 0.000 0.823 189 S CB 0.975 64.200 63.200 0.042 0.000 1.111 189 S HN 0.783 nan 8.310 nan 0.000 0.476 190 G N -0.619 108.205 108.800 0.039 0.000 2.451 190 G HA2 0.659 4.619 3.960 -0.000 0.000 0.303 190 G HA3 0.659 4.619 3.960 -0.000 0.000 0.303 190 G C -0.406 174.515 174.900 0.034 0.000 1.166 190 G CA -0.343 44.776 45.100 0.033 0.000 0.884 190 G HN 1.190 nan 8.290 nan 0.000 0.514 191 C N -0.552 118.782 119.300 0.056 0.000 3.323 191 C HA 0.582 5.042 4.460 -0.000 0.000 0.324 191 C C -0.457 174.591 174.990 0.096 0.000 1.428 191 C CA -0.693 58.369 59.018 0.072 0.000 1.368 191 C CB 1.233 29.016 27.740 0.072 0.000 1.731 191 C HN 0.816 nan 8.230 nan 0.000 0.455 192 Q N 0.735 120.597 119.800 0.103 0.000 2.300 192 Q HA 0.432 4.772 4.340 -0.000 0.000 0.280 192 Q C 0.989 177.083 176.000 0.157 0.000 1.033 192 Q CA 2.093 57.968 55.803 0.121 0.000 0.903 192 Q CB 0.577 29.377 28.738 0.102 0.000 1.195 192 Q HN 1.408 nan 8.270 nan 0.000 0.386 193 G N 2.502 111.410 108.800 0.179 0.000 2.213 193 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 193 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 193 G C 0.451 175.538 174.900 0.311 0.000 0.992 193 G CA 0.168 45.420 45.100 0.254 0.000 0.632 193 G HN 0.651 nan 8.290 nan 0.000 0.511 194 D N 0.913 121.447 120.400 0.223 0.000 2.301 194 D HA 0.164 4.803 4.640 -0.000 0.000 0.206 194 D C 1.391 177.782 176.300 0.151 0.000 0.979 194 D CA 0.761 54.877 54.000 0.194 0.000 0.874 194 D CB -0.059 40.817 40.800 0.126 0.000 0.968 194 D HN 0.326 nan 8.370 nan 0.000 0.510 195 S N -0.201 115.583 115.700 0.139 0.000 2.810 195 S HA 0.192 4.662 4.470 -0.000 0.000 0.329 195 S C 1.531 176.154 174.600 0.038 0.000 1.231 195 S CA 1.028 59.311 58.200 0.138 0.000 1.042 195 S CB 0.427 63.783 63.200 0.259 0.000 0.756 195 S HN 0.531 nan 8.310 nan 0.000 0.504 196 G N 2.393 111.195 108.800 0.003 0.000 2.217 196 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.246 196 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.246 196 G C 0.382 175.301 174.900 0.032 0.000 0.990 196 G CA -0.024 45.057 45.100 -0.032 0.000 0.627 196 G HN 1.139 nan 8.290 nan 0.000 0.522 197 G N 0.540 109.384 108.800 0.073 0.000 2.562 197 G HA2 0.665 4.625 3.960 -0.000 0.000 0.275 197 G HA3 0.665 4.625 3.960 -0.000 0.000 0.275 197 G C -2.233 172.681 174.900 0.023 0.000 1.196 197 G CA -0.533 44.613 45.100 0.076 0.000 0.908 197 G HN 0.295 nan 8.290 nan 0.000 0.524 198 P HA 0.312 nan 4.420 nan 0.000 0.284 198 P C -0.890 176.172 177.300 -0.397 0.000 1.258 198 P CA -0.673 62.242 63.100 -0.308 0.000 0.824 198 P CB 1.797 33.140 31.700 -0.595 0.000 1.038 199 L N 3.773 124.736 121.223 -0.435 0.000 2.276 199 L HA 0.367 4.707 4.340 -0.000 0.000 0.286 199 L C -0.436 176.215 176.870 -0.364 0.000 1.024 199 L CA -0.271 54.248 54.840 -0.534 0.000 0.826 199 L CB -0.005 41.423 42.059 -1.051 0.000 1.211 199 L HN 0.331 nan 8.230 nan 0.000 0.422 200 H N 4.727 123.718 119.070 -0.132 0.000 2.640 200 H HA 0.369 4.925 4.556 -0.000 0.000 0.297 200 H C -0.775 174.736 175.328 0.305 0.000 1.073 200 H CA -0.534 55.565 56.048 0.085 0.000 1.305 200 H CB 0.818 30.504 29.762 -0.127 0.000 1.404 200 H HN 0.622 nan 8.280 nan 0.000 0.459 201 C N 4.310 123.869 119.300 0.431 0.000 2.455 201 C HA 0.274 4.734 4.460 -0.000 0.000 0.320 201 C C 0.838 175.943 174.990 0.191 0.000 1.226 201 C CA -1.035 58.139 59.018 0.260 0.000 1.569 201 C CB 1.276 28.927 27.740 -0.148 0.000 2.200 201 C HN 0.724 nan 8.230 nan 0.000 0.491 202 L N 3.509 124.764 121.223 0.054 0.000 2.342 202 L HA 0.501 4.841 4.340 -0.000 0.000 0.285 202 L C -0.975 175.817 176.870 -0.131 0.000 1.095 202 L CA 0.432 55.102 54.840 -0.283 0.000 0.843 202 L CB 0.341 42.205 42.059 -0.326 0.000 1.201 202 L HN 0.626 nan 8.230 nan 0.000 0.445 203 V N 4.103 123.951 119.914 -0.110 0.000 2.569 203 V HA 0.275 4.395 4.120 -0.000 0.000 0.301 203 V C 0.125 176.199 176.094 -0.033 0.000 1.044 203 V CA -0.867 61.407 62.300 -0.042 0.000 0.874 203 V CB 1.617 33.455 31.823 0.025 0.000 1.002 203 V HN 0.912 nan 8.190 nan 0.000 0.424 204 N N 3.241 121.920 118.700 -0.034 0.000 2.758 204 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 204 N C 1.048 176.534 175.510 -0.041 0.000 1.076 204 N CA 0.634 53.669 53.050 -0.026 0.000 0.696 204 N CB -0.682 37.803 38.487 -0.003 0.000 0.979 204 N HN 1.566 nan 8.380 nan 0.000 0.550 205 G N -0.435 108.321 108.800 -0.074 0.000 2.233 205 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.270 205 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.270 205 G C -0.155 174.680 174.900 -0.109 0.000 1.011 205 G CA 0.927 45.971 45.100 -0.094 0.000 0.762 205 G HN 0.591 nan 8.290 nan 0.000 0.511 206 Q N -1.201 118.530 119.800 -0.114 0.000 2.353 206 Q HA 0.568 4.908 4.340 -0.000 0.000 0.268 206 Q C -1.000 174.936 176.000 -0.105 0.000 1.045 206 Q CA -1.041 54.725 55.803 -0.062 0.000 0.811 206 Q CB 1.242 29.985 28.738 0.009 0.000 1.305 206 Q HN 0.224 nan 8.270 nan 0.000 0.447 207 Y N 1.078 121.464 120.300 0.143 0.000 2.404 207 Y HA 0.461 5.011 4.550 -0.000 0.000 0.344 207 Y C 0.058 176.102 175.900 0.240 0.000 0.995 207 Y CA -0.175 58.064 58.100 0.232 0.000 1.201 207 Y CB 1.205 39.839 38.460 0.289 0.000 1.151 207 Y HN 0.562 nan 8.280 nan 0.000 0.517 208 A N 3.170 126.236 122.820 0.411 0.000 2.350 208 A HA 0.718 5.038 4.320 -0.000 0.000 0.324 208 A C -1.178 176.606 177.584 0.333 0.000 1.118 208 A CA -0.806 51.414 52.037 0.304 0.000 0.783 208 A CB 0.898 20.012 19.000 0.189 0.000 1.236 208 A HN 0.450 nan 8.150 nan 0.000 0.457 209 V N 3.801 123.810 119.914 0.158 0.000 2.387 209 V HA 0.139 4.259 4.120 -0.000 0.000 0.260 209 V C 0.842 176.922 176.094 -0.023 0.000 1.054 209 V CA 0.101 62.427 62.300 0.043 0.000 0.967 209 V CB -0.266 31.548 31.823 -0.015 0.000 1.036 209 V HN 1.017 nan 8.190 nan 0.000 0.481 210 H N 3.129 122.168 119.070 -0.051 0.000 2.595 210 H HA 0.287 4.842 4.556 -0.000 0.000 0.265 210 H C 1.023 176.301 175.328 -0.083 0.000 0.953 210 H CA 0.740 56.758 56.048 -0.050 0.000 1.197 210 H CB 1.545 31.271 29.762 -0.060 0.000 1.438 210 H HN 0.712 nan 8.280 nan 0.000 0.531 211 G N 0.305 109.066 108.800 -0.065 0.000 2.574 211 G HA2 0.458 4.418 3.960 -0.000 0.000 0.299 211 G HA3 0.458 4.418 3.960 -0.000 0.000 0.299 211 G C -1.335 173.610 174.900 0.075 0.000 1.298 211 G CA -0.345 44.751 45.100 -0.006 0.000 0.952 211 G HN -0.012 nan 8.290 nan 0.000 0.477 212 V N 1.322 121.342 119.914 0.177 0.000 2.349 212 V HA 0.299 4.419 4.120 -0.000 0.000 0.284 212 V C 0.275 176.479 176.094 0.184 0.000 1.014 212 V CA -0.754 61.618 62.300 0.121 0.000 0.826 212 V CB 1.075 32.909 31.823 0.018 0.000 1.009 212 V HN 0.840 nan 8.190 nan 0.000 0.431 213 T N 2.969 117.654 114.554 0.218 0.000 2.866 213 T HA 0.038 4.388 4.350 -0.000 0.000 0.293 213 T C 1.075 175.750 174.700 -0.041 0.000 1.005 213 T CA 0.906 62.965 62.100 -0.067 0.000 1.162 213 T CB 1.037 69.879 68.868 -0.043 0.000 0.968 213 T HN 0.773 nan 8.240 nan 0.000 0.530 214 S N 2.399 117.965 115.700 -0.224 0.000 2.877 214 S HA 0.485 4.955 4.470 -0.000 0.000 0.230 214 S C 0.046 174.662 174.600 0.027 0.000 0.999 214 S CA -0.348 57.847 58.200 -0.009 0.000 0.866 214 S CB 0.114 63.302 63.200 -0.020 0.000 0.819 214 S HN 0.714 nan 8.310 nan 0.000 0.607 215 F N -0.102 119.696 119.950 -0.253 0.000 2.789 215 F HA 0.736 5.263 4.527 0.000 0.000 0.319 215 F C -0.048 175.660 175.800 -0.153 0.000 1.168 215 F CA -0.542 57.330 58.000 -0.213 0.000 0.934 215 F CB 1.289 40.142 39.000 -0.244 0.000 1.375 215 F HN 0.084 nan 8.300 nan 0.000 0.480 216 V N -0.846 119.239 119.914 0.285 0.000 5.704 216 V HA 0.591 4.710 4.120 -0.000 0.000 0.094 216 V C 0.782 177.212 176.094 0.559 0.000 0.856 216 V CA -0.255 62.236 62.300 0.317 0.000 1.342 216 V CB 0.478 32.390 31.823 0.148 0.000 2.430 216 V HN 0.840 nan 8.190 nan 0.000 0.384 217 R N -0.381 120.207 120.500 0.147 0.000 2.257 217 R HA 0.516 4.856 4.340 -0.000 0.000 0.195 217 R C 1.985 178.308 176.300 0.038 0.000 0.921 217 R CA 0.434 56.581 56.100 0.077 0.000 1.069 217 R CB 0.036 30.367 30.300 0.051 0.000 1.115 217 R HN 0.527 nan 8.270 nan 0.000 0.571 218 L N 0.148 121.377 121.223 0.010 0.000 2.551 218 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 218 L C 0.746 177.616 176.870 0.001 0.000 1.153 218 L CA 0.313 55.148 54.840 -0.009 0.000 0.851 218 L CB -0.091 41.942 42.059 -0.043 0.000 0.959 218 L HN 0.281 nan 8.230 nan 0.000 0.451 219 G N -2.487 106.326 108.800 0.022 0.000 2.333 219 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.330 219 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.330 219 G C -0.493 174.434 174.900 0.044 0.000 1.465 219 G CA -0.713 44.404 45.100 0.028 0.000 0.996 219 G HN -0.172 nan 8.290 nan 0.000 0.655 220 C N 0.277 119.606 119.300 0.048 0.000 2.479 220 C HA 0.461 4.921 4.460 -0.000 0.000 0.337 220 C C 0.823 175.839 174.990 0.044 0.000 1.429 220 C CA 0.569 59.620 59.018 0.055 0.000 1.532 220 C CB -2.678 25.092 27.740 0.050 0.000 1.563 220 C HN 0.911 nan 8.230 nan 0.000 0.604 221 V N -1.242 118.660 119.914 -0.021 0.000 2.782 221 V HA 0.062 4.182 4.120 -0.000 0.000 0.249 221 V C -0.091 175.948 176.094 -0.091 0.000 1.793 221 V CA -0.666 61.593 62.300 -0.067 0.000 0.874 221 V CB 0.881 32.645 31.823 -0.099 0.000 1.347 221 V HN 0.235 nan 8.190 nan 0.000 0.465 222 T N 4.737 119.230 114.554 -0.102 0.000 2.871 222 T HA 0.299 4.649 4.350 -0.000 0.000 0.296 222 T C 0.908 175.472 174.700 -0.227 0.000 0.998 222 T CA 1.044 63.066 62.100 -0.129 0.000 1.162 222 T CB -0.044 68.759 68.868 -0.109 0.000 0.947 222 T HN 0.812 nan 8.240 nan 0.000 0.536 223 R N 0.713 121.026 120.500 -0.312 0.000 3.854 223 R HA -0.116 4.224 4.340 -0.000 0.000 0.352 223 R C -0.371 175.635 176.300 -0.489 0.000 1.156 223 R CA 0.676 56.396 56.100 -0.633 0.000 0.917 223 R CB -0.630 29.199 30.300 -0.784 0.000 1.471 223 R HN 0.336 nan 8.270 nan 0.000 0.521 224 K N 0.542 120.783 120.400 -0.264 0.000 2.682 224 K HA 0.277 4.597 4.320 -0.000 0.000 0.189 224 K C -2.483 174.212 176.600 0.159 0.000 1.062 224 K CA -1.640 54.492 56.287 -0.258 0.000 0.997 224 K CB 1.403 33.671 32.500 -0.386 0.000 1.405 224 K HN 0.051 nan 8.250 nan 0.000 0.588 225 P HA 0.055 nan 4.420 nan 0.000 0.273 225 P C -0.148 177.294 177.300 0.237 0.000 1.250 225 P CA -0.151 63.102 63.100 0.254 0.000 0.793 225 P CB 0.396 32.254 31.700 0.263 0.000 1.011 226 T N 0.181 114.767 114.554 0.053 0.000 2.930 226 T HA 0.243 4.593 4.350 -0.000 0.000 0.306 226 T C 0.201 174.603 174.700 -0.496 0.000 1.045 226 T CA -0.097 61.868 62.100 -0.225 0.000 1.134 226 T CB -0.010 68.692 68.868 -0.277 0.000 0.961 226 T HN 0.086 nan 8.240 nan 0.000 0.545 227 V N 3.669 123.070 119.914 -0.855 0.000 2.513 227 V HA 0.593 4.713 4.120 -0.000 0.000 0.299 227 V C -0.637 174.916 176.094 -0.902 0.000 1.035 227 V CA -0.907 60.858 62.300 -0.892 0.000 0.889 227 V CB 1.139 32.087 31.823 -1.458 0.000 0.988 227 V HN 0.729 nan 8.190 nan 0.000 0.440 228 F N 0.470 120.258 119.950 -0.271 0.000 2.522 228 F HA 0.500 5.027 4.527 -0.000 0.000 0.324 228 F C 0.834 176.566 175.800 -0.114 0.000 1.077 228 F CA -0.713 57.197 58.000 -0.150 0.000 0.944 228 F CB 1.818 40.761 39.000 -0.096 0.000 1.175 228 F HN 0.322 nan 8.300 nan 0.000 0.468 229 T N 2.431 117.040 114.554 0.091 0.000 2.769 229 T HA 0.110 4.460 4.350 -0.000 0.000 0.293 229 T C 0.298 175.083 174.700 0.143 0.000 0.931 229 T CA -0.293 61.849 62.100 0.071 0.000 1.139 229 T CB -0.042 68.800 68.868 -0.043 0.000 0.881 229 T HN 0.413 nan 8.240 nan 0.000 0.532 230 R N 4.045 124.643 120.500 0.163 0.000 2.309 230 R HA 0.157 4.497 4.340 -0.000 0.000 0.331 230 R C 1.176 177.608 176.300 0.220 0.000 1.116 230 R CA -0.275 55.912 56.100 0.144 0.000 0.970 230 R CB -0.114 30.228 30.300 0.070 0.000 1.024 230 R HN 0.517 nan 8.270 nan 0.000 0.472 231 V N 2.890 122.905 119.914 0.168 0.000 2.370 231 V HA -0.335 3.785 4.120 -0.000 0.000 0.252 231 V C 2.172 178.345 176.094 0.130 0.000 1.068 231 V CA 2.416 64.817 62.300 0.168 0.000 1.061 231 V CB -0.493 31.359 31.823 0.049 0.000 0.656 231 V HN 0.920 nan 8.190 nan 0.000 0.455 232 S N 0.406 116.124 115.700 0.029 0.000 2.515 232 S HA 0.054 4.524 4.470 -0.000 0.000 0.231 232 S C 1.777 176.350 174.600 -0.045 0.000 0.987 232 S CA 0.927 59.116 58.200 -0.018 0.000 0.936 232 S CB -0.196 62.984 63.200 -0.033 0.000 0.766 232 S HN 0.592 nan 8.310 nan 0.000 0.528 233 A N -0.124 122.633 122.820 -0.105 0.000 2.178 233 A HA 0.372 4.692 4.320 -0.000 0.000 0.211 233 A C 0.925 178.228 177.584 -0.467 0.000 1.157 233 A CA 0.107 51.943 52.037 -0.335 0.000 0.780 233 A CB -0.385 18.302 19.000 -0.521 0.000 0.828 233 A HN 0.653 nan 8.150 nan 0.000 0.476 234 Y N -1.265 119.083 120.300 0.080 0.000 2.682 234 Y HA 0.278 4.828 4.550 -0.000 0.000 0.251 234 Y C 1.484 177.508 175.900 0.206 0.000 1.172 234 Y CA -0.847 57.359 58.100 0.178 0.000 1.186 234 Y CB 0.306 38.882 38.460 0.193 0.000 1.216 234 Y HN 0.113 nan 8.280 nan 0.000 0.540 235 I N -0.032 120.646 120.570 0.180 0.000 2.163 235 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 235 I C 2.538 178.721 176.117 0.110 0.000 1.085 235 I CA 1.894 63.266 61.300 0.120 0.000 1.347 235 I CB -1.108 36.920 38.000 0.047 0.000 1.044 235 I HN 0.299 nan 8.210 nan 0.000 0.408 236 S N -0.458 115.310 115.700 0.112 0.000 2.406 236 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 236 S C 1.995 176.675 174.600 0.133 0.000 1.020 236 S CA 0.588 58.837 58.200 0.080 0.000 0.965 236 S CB -0.634 62.602 63.200 0.059 0.000 0.798 236 S HN 0.518 nan 8.310 nan 0.000 0.488 237 W N 1.888 123.211 121.300 0.040 0.000 2.358 237 W HA 0.015 4.674 4.660 -0.001 0.000 0.303 237 W C 1.610 178.116 176.519 -0.022 0.000 1.208 237 W CA 1.411 58.774 57.345 0.029 0.000 1.274 237 W CB -0.466 29.083 29.460 0.148 0.000 1.138 237 W HN 0.306 nan 8.180 nan 0.000 0.515 238 I N 1.103 121.701 120.570 0.046 0.000 2.091 238 I HA -0.433 3.737 4.170 -0.000 0.000 0.239 238 I C 2.133 178.039 176.117 -0.352 0.000 1.061 238 I CA 2.408 63.591 61.300 -0.196 0.000 1.317 238 I CB -1.051 36.952 38.000 0.005 0.000 1.031 238 I HN 0.076 nan 8.210 nan 0.000 0.401 239 N N 0.528 119.109 118.700 -0.198 0.000 2.069 239 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 239 N C 1.564 176.913 175.510 -0.268 0.000 1.031 239 N CA 1.682 54.605 53.050 -0.211 0.000 0.852 239 N CB -0.313 38.110 38.487 -0.107 0.000 1.018 239 N HN 0.383 nan 8.380 nan 0.000 0.423 240 N N -0.052 118.497 118.700 -0.252 0.000 2.149 240 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 240 N C 1.514 176.812 175.510 -0.353 0.000 1.019 240 N CA 0.766 53.663 53.050 -0.255 0.000 0.857 240 N CB 0.110 38.474 38.487 -0.205 0.000 0.997 240 N HN 0.020 nan 8.380 nan 0.000 0.426 241 V N 1.120 120.696 119.914 -0.564 0.000 2.323 241 V HA -0.150 3.970 4.120 -0.000 0.000 0.244 241 V C 2.031 177.735 176.094 -0.649 0.000 1.041 241 V CA 1.306 63.230 62.300 -0.627 0.000 1.025 241 V CB -0.413 30.865 31.823 -0.909 0.000 0.656 241 V HN 0.279 nan 8.190 nan 0.000 0.451 242 I N 0.744 120.839 120.570 -0.792 0.000 2.286 242 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 242 I C 2.666 178.556 176.117 -0.379 0.000 1.115 242 I CA 1.409 62.180 61.300 -0.882 0.000 1.392 242 I CB -0.535 36.927 38.000 -0.896 0.000 1.065 242 I HN 0.275 nan 8.210 nan 0.000 0.418 243 A N 0.555 123.202 122.820 -0.288 0.000 1.902 243 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 243 A C 2.277 179.800 177.584 -0.101 0.000 1.181 243 A CA 2.097 54.040 52.037 -0.157 0.000 0.623 243 A CB -0.716 18.197 19.000 -0.144 0.000 0.818 243 A HN 0.513 nan 8.150 nan 0.000 0.443 244 S N -0.817 114.810 115.700 -0.121 0.000 2.671 244 S HA 0.196 4.666 4.470 -0.000 0.000 0.220 244 S C 0.438 175.032 174.600 -0.010 0.000 0.951 244 S CA -0.495 57.666 58.200 -0.065 0.000 0.932 244 S CB -0.236 62.911 63.200 -0.087 0.000 0.777 244 S HN 0.508 nan 8.310 nan 0.000 0.508 245 N N 0.000 118.717 118.700 0.028 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.144 53.050 0.156 0.000 0.885 245 N CB 0.000 38.694 38.487 0.345 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667