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 1wzy_1_A DATA FIRST_RESID 8 DATA SEQUENCE GAGPEMVRGQ VFDVGPRYTN LSYIGEGAYG MVCSAYDNVN KVRVAIKKIS DATA SEQUENCE PFEHQTYCQR TLREIKILLR FRHENIIGIN DIIRAPTIEQ MKDVYIVQDL DATA SEQUENCE METDLYKLLK TQHLSNDHIC YFLYQILRGL KYIHSANVLH RDLKPSNLLL DATA SEQUENCE NTTCDLKICD FGLARVADPD HDHTGFLTEY VATRWYRAPE IMLNSKGYTK DATA SEQUENCE SIDIWSVGCI LAEMLSNRPI FPGKHYLDQL NHILGILGSP SQEDLNCIIN DATA SEQUENCE LKARNYLLSL PHKNKVPWNR LFPNADSKAL DLLDKMLTFN PHKRIEVEQA DATA SEQUENCE LAHPYLEQYY DPSDEPIAEA PFKFDMELDD LPKEKLKELI FEETARFQPG 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 8 G C 0.000 174.901 174.900 0.001 0.000 0.946 8 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 9 A N -1.213 121.607 122.820 -0.000 0.000 3.509 9 A HA 1.040 5.367 4.320 0.011 0.000 0.188 9 A C 0.475 178.064 177.584 0.008 0.000 1.116 9 A CA 0.280 52.320 52.037 0.004 0.000 0.859 9 A CB 0.922 19.921 19.000 -0.002 0.000 1.471 9 A HN 2.521 nan 8.150 nan 0.000 0.606 10 G N -2.140 106.666 108.800 0.011 0.000 2.353 10 G HA2 0.427 4.393 3.960 0.011 0.000 0.308 10 G HA3 0.427 4.393 3.960 0.011 0.000 0.308 10 G C -3.424 171.492 174.900 0.026 0.000 1.418 10 G CA -0.586 44.523 45.100 0.015 0.000 0.966 10 G HN 0.555 nan 8.290 nan 0.000 0.638 11 P HA 0.136 nan 4.420 nan 0.000 0.256 11 P C 0.048 177.391 177.300 0.071 0.000 1.173 11 P CA 0.558 63.689 63.100 0.053 0.000 0.768 11 P CB 0.554 32.288 31.700 0.055 0.000 0.758 12 E N 2.614 122.876 120.200 0.102 0.000 2.292 12 E HA 0.446 4.803 4.350 0.011 0.000 0.258 12 E C -0.060 176.618 176.600 0.130 0.000 1.115 12 E CA -0.315 56.151 56.400 0.109 0.000 0.929 12 E CB 0.734 30.508 29.700 0.124 0.000 1.161 12 E HN 0.315 nan 8.360 nan 0.000 0.453 13 M N 1.018 120.675 119.600 0.095 0.000 2.591 13 M HA 0.295 4.781 4.480 0.011 0.000 0.306 13 M C 0.216 176.545 176.300 0.049 0.000 1.190 13 M CA -0.650 54.699 55.300 0.081 0.000 0.889 13 M CB 1.778 34.407 32.600 0.049 0.000 1.728 13 M HN 0.289 nan 8.290 nan 0.000 0.458 14 V N 1.262 121.195 119.914 0.031 0.000 4.491 14 V HA 0.337 4.464 4.120 0.011 0.000 0.164 14 V C 0.208 176.247 176.094 -0.092 0.000 1.146 14 V CA 0.009 62.289 62.300 -0.033 0.000 1.322 14 V CB 0.371 32.172 31.823 -0.036 0.000 1.741 14 V HN 0.827 nan 8.190 nan 0.000 0.542 15 R N 0.200 120.624 120.500 -0.126 0.000 2.782 15 R HA 0.544 4.890 4.340 0.011 0.000 0.293 15 R C 0.560 176.813 176.300 -0.077 0.000 1.333 15 R CA 0.681 56.681 56.100 -0.167 0.000 1.479 15 R CB 0.875 30.952 30.300 -0.371 0.000 1.306 15 R HN 0.785 nan 8.270 nan 0.000 0.654 16 G N -0.217 108.570 108.800 -0.022 0.000 3.922 16 G HA2 -0.274 3.693 3.960 0.011 0.000 0.208 16 G HA3 -0.274 3.693 3.960 0.011 0.000 0.208 16 G C 0.070 174.999 174.900 0.049 0.000 1.491 16 G CA -0.625 44.481 45.100 0.010 0.000 1.017 16 G HN 0.300 nan 8.290 nan 0.000 0.603 17 Q N 1.069 120.912 119.800 0.071 0.000 2.539 17 Q HA 0.364 4.711 4.340 0.011 0.000 0.268 17 Q C 0.834 176.929 176.000 0.158 0.000 1.109 17 Q CA 0.777 56.649 55.803 0.115 0.000 0.968 17 Q CB 1.128 29.954 28.738 0.148 0.000 1.309 17 Q HN 1.317 nan 8.270 nan 0.000 0.497 18 V N -0.474 119.536 119.914 0.160 0.000 2.383 18 V HA 0.386 4.512 4.120 0.011 0.000 0.275 18 V C -0.489 175.771 176.094 0.277 0.000 1.036 18 V CA -0.432 61.980 62.300 0.187 0.000 0.889 18 V CB 0.331 32.234 31.823 0.134 0.000 0.985 18 V HN 0.571 nan 8.190 nan 0.000 0.459 19 F N 3.721 123.778 119.950 0.178 0.000 2.389 19 F HA 0.434 4.968 4.527 0.011 0.000 0.327 19 F C 0.356 176.229 175.800 0.121 0.000 1.204 19 F CA -0.671 57.491 58.000 0.270 0.000 1.209 19 F CB 0.646 39.762 39.000 0.193 0.000 1.460 19 F HN 0.717 nan 8.300 nan 0.000 0.537 20 D N 2.612 123.053 120.400 0.068 0.000 2.453 20 D HA 0.137 4.784 4.640 0.011 0.000 0.223 20 D C 0.336 176.376 176.300 -0.433 0.000 1.183 20 D CA 0.511 54.451 54.000 -0.099 0.000 0.933 20 D CB 1.095 41.872 40.800 -0.038 0.000 1.038 20 D HN 0.317 nan 8.370 nan 0.000 0.513 21 V N 3.028 122.802 119.914 -0.233 0.000 3.485 21 V HA 0.396 4.522 4.120 0.011 0.000 0.280 21 V C 1.075 177.179 176.094 0.016 0.000 1.495 21 V CA 0.544 62.708 62.300 -0.226 0.000 1.018 21 V CB 0.473 32.216 31.823 -0.134 0.000 0.818 21 V HN 0.494 nan 8.190 nan 0.000 0.436 22 G N 0.724 109.534 108.800 0.018 0.000 2.563 22 G HA2 0.346 4.313 3.960 0.011 0.000 0.283 22 G HA3 0.346 4.313 3.960 0.011 0.000 0.283 22 G C -0.908 173.967 174.900 -0.042 0.000 1.309 22 G CA 0.039 45.141 45.100 0.003 0.000 1.022 22 G HN 0.279 nan 8.290 nan 0.000 0.501 23 P HA -0.029 nan 4.420 nan 0.000 0.233 23 P C 1.495 178.712 177.300 -0.139 0.000 1.167 23 P CA 0.176 63.237 63.100 -0.065 0.000 0.770 23 P CB 0.274 31.942 31.700 -0.054 0.000 0.837 24 R N -0.386 119.961 120.500 -0.256 0.000 2.127 24 R HA -0.089 4.258 4.340 0.011 0.000 0.238 24 R C 0.142 176.020 176.300 -0.703 0.000 1.134 24 R CA 1.154 56.924 56.100 -0.549 0.000 0.975 24 R CB -0.211 29.601 30.300 -0.813 0.000 0.865 24 R HN 0.304 nan 8.270 nan 0.000 0.447 25 Y N -0.531 119.745 120.300 -0.041 0.000 2.376 25 Y HA 0.252 4.809 4.550 0.011 0.000 0.340 25 Y C 0.547 176.464 175.900 0.029 0.000 0.965 25 Y CA -0.816 57.275 58.100 -0.015 0.000 1.078 25 Y CB 2.078 40.534 38.460 -0.006 0.000 1.193 25 Y HN -0.068 nan 8.280 nan 0.000 0.452 26 T N -2.042 112.633 114.554 0.201 0.000 2.626 26 T HA 0.373 4.730 4.350 0.011 0.000 0.279 26 T C -0.195 174.599 174.700 0.155 0.000 0.983 26 T CA -1.123 61.069 62.100 0.153 0.000 1.059 26 T CB 1.148 70.088 68.868 0.120 0.000 1.396 26 T HN 0.562 nan 8.240 nan 0.000 0.519 27 N N 0.475 119.237 118.700 0.104 0.000 2.688 27 N HA -0.135 4.612 4.740 0.011 0.000 0.258 27 N C -0.636 174.907 175.510 0.056 0.000 1.016 27 N CA 0.250 53.342 53.050 0.070 0.000 0.747 27 N CB -1.808 36.718 38.487 0.066 0.000 0.895 27 N HN 0.694 nan 8.380 nan 0.000 0.543 28 L N 0.128 121.374 121.223 0.039 0.000 2.461 28 L HA 0.274 4.621 4.340 0.011 0.000 0.272 28 L C 0.418 177.269 176.870 -0.033 0.000 1.197 28 L CA 0.007 54.840 54.840 -0.012 0.000 0.836 28 L CB 0.813 42.846 42.059 -0.045 0.000 1.105 28 L HN 0.295 nan 8.230 nan 0.000 0.477 29 S N 1.324 116.986 115.700 -0.063 0.000 2.750 29 S HA 0.227 4.703 4.470 0.011 0.000 0.276 29 S C -0.782 173.789 174.600 -0.048 0.000 1.165 29 S CA -0.629 57.551 58.200 -0.033 0.000 1.047 29 S CB 0.868 64.055 63.200 -0.022 0.000 1.056 29 S HN 0.408 nan 8.310 nan 0.000 0.481 30 Y N 3.677 123.884 120.300 -0.155 0.000 2.890 30 Y HA 0.077 4.634 4.550 0.011 0.000 0.341 30 Y C 0.701 176.530 175.900 -0.117 0.000 1.269 30 Y CA 0.693 58.694 58.100 -0.164 0.000 1.517 30 Y CB 0.179 38.570 38.460 -0.115 0.000 1.314 30 Y HN 0.720 nan 8.280 nan 0.000 0.622 31 I N 2.168 122.328 120.570 -0.684 0.000 4.046 31 I HA 0.316 4.493 4.170 0.011 0.000 0.285 31 I C 0.760 176.486 176.117 -0.652 0.000 1.183 31 I CA 0.296 61.298 61.300 -0.497 0.000 1.337 31 I CB 0.726 38.547 38.000 -0.298 0.000 1.478 31 I HN 0.680 nan 8.210 nan 0.000 0.452 32 G N 0.308 108.612 108.800 -0.827 0.000 2.719 32 G HA2 0.397 4.364 3.960 0.011 0.000 0.298 32 G HA3 0.397 4.364 3.960 0.011 0.000 0.298 32 G C -0.513 174.148 174.900 -0.398 0.000 1.411 32 G CA -0.251 44.524 45.100 -0.542 0.000 0.991 32 G HN -0.058 nan 8.290 nan 0.000 0.509 33 E N 0.951 121.082 120.200 -0.114 0.000 2.007 33 E HA 0.088 4.445 4.350 0.011 0.000 0.203 33 E C 2.264 178.853 176.600 -0.019 0.000 1.020 33 E CA 2.280 58.725 56.400 0.075 0.000 0.845 33 E CB -0.197 29.553 29.700 0.083 0.000 0.779 33 E HN 1.490 nan 8.360 nan 0.000 0.466 34 G N -0.441 108.317 108.800 -0.070 0.000 2.180 34 G HA2 -0.185 3.782 3.960 0.011 0.000 0.263 34 G HA3 -0.185 3.782 3.960 0.011 0.000 0.263 34 G C 0.769 175.608 174.900 -0.101 0.000 0.989 34 G CA 0.849 45.873 45.100 -0.127 0.000 0.692 34 G HN 0.990 nan 8.290 nan 0.000 0.526 35 A N -1.059 121.760 122.820 -0.002 0.000 5.122 35 A HA -0.182 4.145 4.320 0.011 0.000 0.315 35 A C 1.553 179.192 177.584 0.091 0.000 1.926 35 A CA 3.368 55.454 52.037 0.081 0.000 0.712 35 A CB -1.651 17.446 19.000 0.162 0.000 1.325 35 A HN 2.005 nan 8.150 nan 0.000 0.371 36 Y N 0.152 120.411 120.300 -0.067 0.000 2.314 36 Y HA 0.411 4.967 4.550 0.011 0.000 0.293 36 Y C 1.450 177.281 175.900 -0.115 0.000 1.129 36 Y CA 0.821 58.873 58.100 -0.081 0.000 1.201 36 Y CB -1.353 37.019 38.460 -0.148 0.000 0.999 36 Y HN 1.146 nan 8.280 nan 0.000 0.541 37 G N 2.128 110.393 108.800 -0.891 0.000 2.325 37 G HA2 0.440 4.406 3.960 0.011 0.000 0.298 37 G HA3 0.440 4.406 3.960 0.011 0.000 0.298 37 G C -1.069 173.655 174.900 -0.292 0.000 1.134 37 G CA -0.777 43.898 45.100 -0.708 0.000 0.876 37 G HN 0.326 nan 8.290 nan 0.000 0.452 38 M N 3.926 123.462 119.600 -0.106 0.000 2.227 38 M HA 0.534 5.020 4.480 0.011 0.000 0.335 38 M C -1.308 175.074 176.300 0.137 0.000 1.053 38 M CA -0.634 54.711 55.300 0.074 0.000 0.973 38 M CB 1.748 34.524 32.600 0.293 0.000 1.623 38 M HN 0.182 nan 8.290 nan 0.000 0.434 39 V N 4.933 124.810 119.914 -0.062 0.000 2.435 39 V HA 0.544 4.671 4.120 0.011 0.000 0.290 39 V C -0.453 175.501 176.094 -0.233 0.000 1.030 39 V CA -0.465 61.788 62.300 -0.077 0.000 0.881 39 V CB 1.328 33.066 31.823 -0.140 0.000 0.983 39 V HN 1.038 nan 8.190 nan 0.000 0.445 40 C N 2.578 121.739 119.300 -0.232 0.000 2.971 40 C HA 0.806 5.273 4.460 0.011 0.000 0.310 40 C C 0.396 175.285 174.990 -0.168 0.000 1.285 40 C CA -0.849 57.970 59.018 -0.332 0.000 1.593 40 C CB 2.136 29.463 27.740 -0.688 0.000 2.076 40 C HN 0.912 nan 8.230 nan 0.000 0.472 41 S N 0.700 116.325 115.700 -0.125 0.000 2.651 41 S HA 0.940 5.417 4.470 0.011 0.000 0.291 41 S C -0.428 174.162 174.600 -0.017 0.000 1.141 41 S CA -0.140 58.027 58.200 -0.055 0.000 1.027 41 S CB 1.671 64.848 63.200 -0.038 0.000 1.043 41 S HN 1.506 nan 8.310 nan 0.000 0.530 42 A N 0.584 123.427 122.820 0.038 0.000 2.534 42 A HA 0.783 5.110 4.320 0.011 0.000 0.300 42 A C -2.106 175.608 177.584 0.216 0.000 1.223 42 A CA -0.729 51.376 52.037 0.115 0.000 0.666 42 A CB 0.664 19.736 19.000 0.120 0.000 1.316 42 A HN 1.107 nan 8.150 nan 0.000 0.468 43 Y N 0.881 121.254 120.300 0.122 0.000 2.406 43 Y HA 0.538 5.094 4.550 0.011 0.000 0.340 43 Y C -1.058 174.973 175.900 0.218 0.000 0.975 43 Y CA -1.355 56.818 58.100 0.121 0.000 1.056 43 Y CB 1.683 40.184 38.460 0.068 0.000 1.210 43 Y HN 0.705 nan 8.280 nan 0.000 0.448 44 D N 3.525 123.751 120.400 -0.290 0.000 2.277 44 D HA 0.125 4.772 4.640 0.011 0.000 0.249 44 D C -0.192 175.665 176.300 -0.739 0.000 1.134 44 D CA 0.272 54.129 54.000 -0.238 0.000 0.863 44 D CB 1.041 41.825 40.800 -0.027 0.000 1.143 44 D HN 0.818 nan 8.370 nan 0.000 0.458 45 N N 1.995 120.389 118.700 -0.509 0.000 2.368 45 N HA -0.039 4.707 4.740 0.011 0.000 0.176 45 N C 1.754 177.112 175.510 -0.253 0.000 1.021 45 N CA 0.188 53.017 53.050 -0.369 0.000 0.888 45 N CB 0.337 38.705 38.487 -0.197 0.000 0.995 45 N HN 0.186 nan 8.380 nan 0.000 0.437 46 V N 0.810 120.573 119.914 -0.251 0.000 2.295 46 V HA -0.131 3.995 4.120 0.011 0.000 0.246 46 V C 0.302 176.325 176.094 -0.118 0.000 1.049 46 V CA 1.381 63.587 62.300 -0.158 0.000 1.024 46 V CB -0.508 31.227 31.823 -0.148 0.000 0.648 46 V HN 0.336 nan 8.190 nan 0.000 0.447 47 N N -0.531 118.091 118.700 -0.131 0.000 2.489 47 N HA 0.317 5.064 4.740 0.011 0.000 0.284 47 N C -0.227 175.210 175.510 -0.121 0.000 1.158 47 N CA -0.483 52.519 53.050 -0.081 0.000 0.965 47 N CB 0.661 39.124 38.487 -0.039 0.000 1.195 47 N HN 0.153 nan 8.380 nan 0.000 0.506 48 K N 0.934 121.313 120.400 -0.035 0.000 2.758 48 K HA 0.234 4.561 4.320 0.011 0.000 0.250 48 K C -0.795 175.865 176.600 0.101 0.000 1.268 48 K CA -0.302 56.010 56.287 0.042 0.000 1.228 48 K CB -0.360 32.191 32.500 0.085 0.000 1.715 48 K HN 0.385 nan 8.250 nan 0.000 0.334 49 V N -2.633 117.301 119.914 0.034 0.000 3.114 49 V HA 0.529 4.656 4.120 0.011 0.000 0.308 49 V C -0.651 175.552 176.094 0.183 0.000 1.168 49 V CA -1.454 60.917 62.300 0.119 0.000 1.015 49 V CB 1.987 33.844 31.823 0.057 0.000 1.050 49 V HN 0.260 nan 8.190 nan 0.000 0.433 50 R N 0.918 121.550 120.500 0.219 0.000 2.500 50 R HA 0.880 5.227 4.340 0.011 0.000 0.277 50 R C -0.622 175.746 176.300 0.113 0.000 1.026 50 R CA -0.335 55.906 56.100 0.235 0.000 1.058 50 R CB 1.902 32.300 30.300 0.163 0.000 1.078 50 R HN 1.080 nan 8.270 nan 0.000 0.509 51 V N -2.358 117.608 119.914 0.087 0.000 3.206 51 V HA 0.906 5.033 4.120 0.011 0.000 0.305 51 V C -1.206 174.875 176.094 -0.022 0.000 1.257 51 V CA -1.155 61.150 62.300 0.009 0.000 1.057 51 V CB 1.991 33.785 31.823 -0.048 0.000 1.075 51 V HN 0.863 nan 8.190 nan 0.000 0.443 52 A N 2.157 124.945 122.820 -0.053 0.000 2.350 52 A HA 0.952 5.279 4.320 0.011 0.000 0.324 52 A C -0.804 176.736 177.584 -0.072 0.000 1.118 52 A CA -0.695 51.309 52.037 -0.055 0.000 0.783 52 A CB 1.302 20.272 19.000 -0.049 0.000 1.236 52 A HN 1.782 nan 8.150 nan 0.000 0.457 53 I N 1.375 121.931 120.570 -0.023 0.000 2.571 53 I HA 0.498 4.675 4.170 0.011 0.000 0.289 53 I C -1.173 175.044 176.117 0.168 0.000 1.115 53 I CA -0.571 60.746 61.300 0.027 0.000 1.045 53 I CB 1.810 39.828 38.000 0.030 0.000 1.238 53 I HN 0.719 nan 8.210 nan 0.000 0.424 54 K N 7.454 127.892 120.400 0.063 0.000 2.265 54 K HA 0.362 4.688 4.320 0.011 0.000 0.267 54 K C -0.824 175.698 176.600 -0.130 0.000 0.994 54 K CA -0.703 55.598 56.287 0.024 0.000 0.860 54 K CB 1.284 33.730 32.500 -0.089 0.000 1.099 54 K HN 0.574 nan 8.250 nan 0.000 0.448 55 K N 6.009 126.266 120.400 -0.239 0.000 2.227 55 K HA 0.301 4.628 4.320 0.011 0.000 0.280 55 K C -0.949 175.357 176.600 -0.492 0.000 1.041 55 K CA -0.435 55.411 56.287 -0.735 0.000 0.905 55 K CB 0.563 32.395 32.500 -1.112 0.000 1.068 55 K HN 0.558 nan 8.250 nan 0.000 0.470 56 I N 2.189 122.469 120.570 -0.485 0.000 2.646 56 I HA 0.215 4.392 4.170 0.011 0.000 0.299 56 I C -0.407 175.552 176.117 -0.262 0.000 1.036 56 I CA -0.887 60.198 61.300 -0.359 0.000 1.074 56 I CB 2.346 40.169 38.000 -0.294 0.000 1.258 56 I HN 0.522 nan 8.210 nan 0.000 0.430 57 S N 5.277 120.923 115.700 -0.091 0.000 2.359 57 S HA 0.296 4.773 4.470 0.011 0.000 0.148 57 S C -2.064 172.533 174.600 -0.005 0.000 1.610 57 S CA -0.791 57.382 58.200 -0.044 0.000 1.274 57 S CB 0.423 63.637 63.200 0.024 0.000 1.380 57 S HN 0.528 nan 8.310 nan 0.000 0.380 58 P HA 0.436 nan 4.420 nan 0.000 0.331 58 P C 0.262 177.459 177.300 -0.170 0.000 1.426 58 P CA 0.128 63.102 63.100 -0.211 0.000 0.880 58 P CB 0.102 31.578 31.700 -0.372 0.000 2.175 59 F N -2.695 117.294 119.950 0.064 0.000 2.549 59 F HA -0.161 4.373 4.527 0.011 0.000 0.616 59 F C 1.277 177.042 175.800 -0.059 0.000 0.500 59 F CA 1.525 59.528 58.000 0.005 0.000 0.948 59 F CB -2.153 36.847 39.000 0.000 0.000 1.754 59 F HN 0.174 nan 8.300 nan 0.000 0.260 60 E N 0.402 120.622 120.200 0.034 0.000 2.444 60 E HA 0.206 4.562 4.350 0.011 0.000 0.191 60 E C -0.500 175.752 176.600 -0.579 0.000 1.041 60 E CA 0.410 56.668 56.400 -0.237 0.000 0.883 60 E CB -0.093 29.429 29.700 -0.298 0.000 1.024 60 E HN 0.578 nan 8.360 nan 0.000 0.470 61 H N -0.471 118.565 119.070 -0.056 0.000 3.083 61 H HA 0.040 4.602 4.556 0.011 0.000 0.339 61 H C 0.816 176.080 175.328 -0.107 0.000 1.020 61 H CA -0.469 55.483 56.048 -0.161 0.000 1.360 61 H CB 1.487 31.003 29.762 -0.410 0.000 1.811 61 H HN -0.167 nan 8.280 nan 0.000 0.493 62 Q N 1.360 121.179 119.800 0.031 0.000 2.170 62 Q HA -0.164 4.183 4.340 0.011 0.000 0.203 62 Q C 1.861 177.872 176.000 0.017 0.000 0.976 62 Q CA 2.445 58.263 55.803 0.025 0.000 0.858 62 Q CB -0.099 28.649 28.738 0.016 0.000 0.907 62 Q HN 0.646 nan 8.270 nan 0.000 0.433 63 T N -1.108 113.426 114.554 -0.034 0.000 2.821 63 T HA -0.143 4.213 4.350 0.011 0.000 0.267 63 T C 1.466 176.206 174.700 0.066 0.000 1.046 63 T CA 1.206 63.286 62.100 -0.032 0.000 1.139 63 T CB -0.466 68.322 68.868 -0.133 0.000 0.871 63 T HN 0.584 nan 8.240 nan 0.000 0.454 64 Y N 0.147 120.370 120.300 -0.128 0.000 2.242 64 Y HA -0.097 4.460 4.550 0.011 0.000 0.291 64 Y C 3.173 179.006 175.900 -0.112 0.000 1.137 64 Y CA 0.508 58.487 58.100 -0.203 0.000 1.181 64 Y CB -0.250 37.980 38.460 -0.384 0.000 0.989 64 Y HN 0.341 nan 8.280 nan 0.000 0.527 65 C N -0.029 119.320 119.300 0.083 0.000 2.422 65 C HA -0.180 4.287 4.460 0.011 0.000 0.279 65 C C 2.672 177.684 174.990 0.038 0.000 1.305 65 C CA 0.716 59.750 59.018 0.028 0.000 1.757 65 C CB -0.894 26.883 27.740 0.062 0.000 1.962 65 C HN 0.556 nan 8.230 nan 0.000 0.499 66 Q N 0.710 120.544 119.800 0.057 0.000 1.975 66 Q HA -0.178 4.169 4.340 0.011 0.000 0.205 66 Q C 2.488 178.523 176.000 0.060 0.000 0.990 66 Q CA 1.567 57.407 55.803 0.061 0.000 0.845 66 Q CB -0.449 28.334 28.738 0.076 0.000 0.913 66 Q HN 0.681 nan 8.270 nan 0.000 0.420 67 R N -0.195 120.347 120.500 0.071 0.000 2.112 67 R HA -0.142 4.205 4.340 0.011 0.000 0.242 67 R C 2.427 178.749 176.300 0.036 0.000 1.137 67 R CA 1.940 58.079 56.100 0.065 0.000 0.944 67 R CB -0.755 29.592 30.300 0.078 0.000 0.857 67 R HN 0.311 nan 8.270 nan 0.000 0.435 68 T N 2.280 116.842 114.554 0.013 0.000 2.652 68 T HA -0.135 4.221 4.350 0.011 0.000 0.267 68 T C 1.764 176.451 174.700 -0.022 0.000 1.039 68 T CA 1.011 63.097 62.100 -0.023 0.000 1.153 68 T CB -0.295 68.530 68.868 -0.071 0.000 0.863 68 T HN 0.114 nan 8.240 nan 0.000 0.428 69 L N 1.234 122.446 121.223 -0.018 0.000 2.042 69 L HA -0.131 4.216 4.340 0.011 0.000 0.210 69 L C 2.512 179.344 176.870 -0.063 0.000 1.076 69 L CA 1.852 56.667 54.840 -0.042 0.000 0.749 69 L CB -0.655 41.376 42.059 -0.047 0.000 0.893 69 L HN 0.286 nan 8.230 nan 0.000 0.432 70 R N -0.329 120.161 120.500 -0.017 0.000 2.070 70 R HA -0.218 4.129 4.340 0.011 0.000 0.232 70 R C 2.140 178.445 176.300 0.009 0.000 1.138 70 R CA 1.645 57.755 56.100 0.017 0.000 0.936 70 R CB -0.436 29.924 30.300 0.099 0.000 0.839 70 R HN 0.455 nan 8.270 nan 0.000 0.429 71 E N 0.991 121.211 120.200 0.033 0.000 2.049 71 E HA -0.241 4.116 4.350 0.011 0.000 0.198 71 E C 1.981 178.549 176.600 -0.053 0.000 1.007 71 E CA 1.595 58.017 56.400 0.036 0.000 0.809 71 E CB -0.073 29.648 29.700 0.036 0.000 0.749 71 E HN 0.280 nan 8.360 nan 0.000 0.450 72 I N 0.674 121.208 120.570 -0.059 0.000 2.113 72 I HA -0.281 3.896 4.170 0.011 0.000 0.238 72 I C 2.834 178.884 176.117 -0.111 0.000 1.070 72 I CA 1.352 62.610 61.300 -0.070 0.000 1.332 72 I CB -0.421 37.552 38.000 -0.045 0.000 1.044 72 I HN 0.124 nan 8.210 nan 0.000 0.402 73 K N 1.458 121.772 120.400 -0.143 0.000 2.001 73 K HA -0.224 4.102 4.320 0.011 0.000 0.214 73 K C 2.175 178.602 176.600 -0.288 0.000 1.050 73 K CA 1.905 58.063 56.287 -0.213 0.000 0.934 73 K CB -0.214 32.118 32.500 -0.279 0.000 0.718 73 K HN 0.210 nan 8.250 nan 0.000 0.443 74 I N 0.820 121.195 120.570 -0.325 0.000 2.127 74 I HA -0.312 3.864 4.170 0.011 0.000 0.241 74 I C 2.250 177.940 176.117 -0.712 0.000 1.075 74 I CA 0.890 61.853 61.300 -0.562 0.000 1.334 74 I CB -0.267 37.450 38.000 -0.472 0.000 1.040 74 I HN 0.224 nan 8.210 nan 0.000 0.405 75 L N 0.192 121.131 121.223 -0.473 0.000 2.187 75 L HA -0.177 4.170 4.340 0.011 0.000 0.213 75 L C 2.241 179.046 176.870 -0.108 0.000 1.100 75 L CA 1.712 56.379 54.840 -0.288 0.000 0.765 75 L CB -0.725 41.229 42.059 -0.176 0.000 0.904 75 L HN 0.230 nan 8.230 nan 0.000 0.437 76 L N -1.748 119.415 121.223 -0.101 0.000 2.209 76 L HA -0.115 4.232 4.340 0.011 0.000 0.207 76 L C 2.576 179.444 176.870 -0.003 0.000 1.094 76 L CA 0.421 55.257 54.840 -0.007 0.000 0.790 76 L CB -0.318 41.745 42.059 0.006 0.000 0.932 76 L HN 0.181 nan 8.230 nan 0.000 0.447 77 R N 0.144 120.596 120.500 -0.079 0.000 2.115 77 R HA -0.063 4.284 4.340 0.011 0.000 0.230 77 R C 0.413 176.876 176.300 0.270 0.000 1.111 77 R CA 0.880 56.989 56.100 0.015 0.000 0.976 77 R CB -0.185 30.059 30.300 -0.093 0.000 0.870 77 R HN -0.072 nan 8.270 nan 0.000 0.445 78 F N 0.516 120.534 119.950 0.113 0.000 2.380 78 F HA 0.471 5.005 4.527 0.011 0.000 0.325 78 F C 0.672 176.535 175.800 0.105 0.000 1.136 78 F CA -0.710 57.405 58.000 0.192 0.000 1.171 78 F CB 0.780 39.854 39.000 0.124 0.000 1.230 78 F HN -0.088 nan 8.300 nan 0.000 0.554 79 R N 2.528 123.188 120.500 0.267 0.000 2.921 79 R HA 0.166 4.513 4.340 0.011 0.000 0.269 79 R C -1.960 174.260 176.300 -0.132 0.000 1.696 79 R CA -0.199 55.950 56.100 0.081 0.000 1.161 79 R CB 0.377 30.748 30.300 0.118 0.000 1.337 79 R HN 0.868 nan 8.270 nan 0.000 0.496 80 H N 1.970 120.856 119.070 -0.307 0.000 3.029 80 H HA 0.188 4.750 4.556 0.011 0.000 0.358 80 H C 0.043 175.246 175.328 -0.208 0.000 1.129 80 H CA -0.214 55.577 56.048 -0.429 0.000 1.230 80 H CB 1.727 30.953 29.762 -0.893 0.000 1.827 80 H HN 0.503 nan 8.280 nan 0.000 0.530 81 E N 2.327 122.278 120.200 -0.414 0.000 2.130 81 E HA -0.212 4.145 4.350 0.011 0.000 0.196 81 E C 0.413 177.005 176.600 -0.015 0.000 0.998 81 E CA 1.619 57.902 56.400 -0.195 0.000 0.806 81 E CB 0.107 29.660 29.700 -0.245 0.000 0.738 81 E HN 0.542 nan 8.360 nan 0.000 0.459 82 N N -0.031 118.774 118.700 0.174 0.000 2.313 82 N HA 0.167 4.913 4.740 0.011 0.000 0.207 82 N C -0.508 175.083 175.510 0.134 0.000 1.141 82 N CA 0.025 53.172 53.050 0.161 0.000 0.830 82 N CB 0.529 39.106 38.487 0.152 0.000 1.008 82 N HN 0.030 nan 8.380 nan 0.000 0.481 83 I N 0.756 121.411 120.570 0.142 0.000 2.498 83 I HA 0.254 4.430 4.170 0.011 0.000 0.290 83 I C -0.454 175.733 176.117 0.116 0.000 1.032 83 I CA -1.232 60.153 61.300 0.140 0.000 1.073 83 I CB 1.941 40.011 38.000 0.118 0.000 1.251 83 I HN -0.079 nan 8.210 nan 0.000 0.426 84 I N 4.796 125.447 120.570 0.135 0.000 2.775 84 I HA 0.172 4.349 4.170 0.011 0.000 0.290 84 I C 0.675 176.835 176.117 0.072 0.000 1.203 84 I CA 0.817 62.170 61.300 0.090 0.000 1.433 84 I CB 0.535 38.591 38.000 0.093 0.000 1.354 84 I HN 0.626 nan 8.210 nan 0.000 0.579 85 G N 7.784 116.613 108.800 0.048 0.000 2.388 85 G HA2 0.529 4.495 3.960 0.011 0.000 0.330 85 G HA3 0.529 4.495 3.960 0.011 0.000 0.330 85 G C -0.647 174.271 174.900 0.030 0.000 1.142 85 G CA -0.698 44.430 45.100 0.047 0.000 0.908 85 G HN 0.493 nan 8.290 nan 0.000 0.473 86 I N 2.542 123.132 120.570 0.033 0.000 2.396 86 I HA 0.093 4.269 4.170 0.011 0.000 0.289 86 I C 0.579 176.703 176.117 0.012 0.000 1.056 86 I CA -0.516 60.776 61.300 -0.014 0.000 1.365 86 I CB 1.099 39.080 38.000 -0.032 0.000 1.407 86 I HN 0.445 nan 8.210 nan 0.000 0.509 87 N N 3.723 122.394 118.700 -0.049 0.000 2.207 87 N HA -0.055 4.692 4.740 0.011 0.000 0.182 87 N C 0.160 175.627 175.510 -0.073 0.000 1.020 87 N CA 0.942 53.990 53.050 -0.003 0.000 0.858 87 N CB 0.132 38.610 38.487 -0.016 0.000 0.991 87 N HN 0.676 nan 8.380 nan 0.000 0.427 88 D N -1.595 118.581 120.400 -0.375 0.000 2.653 88 D HA 0.420 5.067 4.640 0.011 0.000 0.258 88 D C -1.721 174.086 176.300 -0.821 0.000 1.252 88 D CA -0.536 53.042 54.000 -0.704 0.000 0.777 88 D CB 1.432 42.145 40.800 -0.144 0.000 1.339 88 D HN -0.157 nan 8.370 nan 0.000 0.422 89 I N 2.338 122.384 120.570 -0.873 0.000 2.497 89 I HA 0.311 4.488 4.170 0.011 0.000 0.284 89 I C -0.613 175.432 176.117 -0.120 0.000 1.060 89 I CA -0.794 60.258 61.300 -0.414 0.000 1.071 89 I CB 1.541 39.334 38.000 -0.346 0.000 1.216 89 I HN 0.307 nan 8.210 nan 0.000 0.442 90 I N 6.677 127.235 120.570 -0.020 0.000 2.342 90 I HA 0.424 4.601 4.170 0.011 0.000 0.291 90 I C 0.055 176.252 176.117 0.133 0.000 1.010 90 I CA -0.206 61.126 61.300 0.052 0.000 1.308 90 I CB 0.934 38.932 38.000 -0.003 0.000 1.400 90 I HN 0.692 nan 8.210 nan 0.000 0.488 91 R N 4.682 125.252 120.500 0.117 0.000 2.690 91 R HA 0.737 5.084 4.340 0.011 0.000 0.269 91 R C -1.229 175.155 176.300 0.140 0.000 1.037 91 R CA -0.835 55.360 56.100 0.159 0.000 0.877 91 R CB 0.527 30.926 30.300 0.165 0.000 1.255 91 R HN 0.511 nan 8.270 nan 0.000 0.467 92 A N 2.263 125.179 122.820 0.159 0.000 2.498 92 A HA 0.302 4.628 4.320 0.011 0.000 0.239 92 A C -1.371 176.334 177.584 0.201 0.000 1.068 92 A CA -0.870 51.252 52.037 0.140 0.000 0.766 92 A CB -0.336 18.728 19.000 0.106 0.000 1.003 92 A HN 0.770 nan 8.150 nan 0.000 0.497 93 P HA -0.104 nan 4.420 nan 0.000 0.217 93 P C 0.740 178.223 177.300 0.305 0.000 1.148 93 P CA 2.029 65.238 63.100 0.180 0.000 0.828 93 P CB -0.277 31.483 31.700 0.100 0.000 0.783 94 T N -4.558 110.109 114.554 0.189 0.000 2.940 94 T HA 0.484 4.841 4.350 0.011 0.000 0.288 94 T C 1.303 175.859 174.700 -0.241 0.000 1.045 94 T CA -0.863 61.241 62.100 0.007 0.000 1.018 94 T CB 1.158 69.992 68.868 -0.057 0.000 1.151 94 T HN -0.225 nan 8.240 nan 0.000 0.529 95 I N 0.234 120.407 120.570 -0.662 0.000 2.193 95 I HA -0.047 4.129 4.170 0.011 0.000 0.240 95 I C 2.848 178.746 176.117 -0.365 0.000 1.084 95 I CA 1.281 62.163 61.300 -0.697 0.000 1.365 95 I CB -0.338 37.215 38.000 -0.744 0.000 1.064 95 I HN 0.840 nan 8.210 nan 0.000 0.410 96 E N 0.618 120.656 120.200 -0.270 0.000 2.204 96 E HA -0.258 4.099 4.350 0.011 0.000 0.195 96 E C 2.124 178.638 176.600 -0.143 0.000 0.990 96 E CA 1.043 57.329 56.400 -0.191 0.000 0.821 96 E CB 0.113 29.729 29.700 -0.140 0.000 0.750 96 E HN 0.523 nan 8.360 nan 0.000 0.477 97 Q N -0.350 119.383 119.800 -0.111 0.000 2.311 97 Q HA 0.022 4.369 4.340 0.011 0.000 0.203 97 Q C 0.779 176.756 176.000 -0.039 0.000 0.954 97 Q CA 0.130 55.902 55.803 -0.052 0.000 0.885 97 Q CB 0.099 28.830 28.738 -0.013 0.000 0.963 97 Q HN 0.276 nan 8.270 nan 0.000 0.471 98 M N 1.411 120.965 119.600 -0.077 0.000 2.292 98 M HA -0.002 4.485 4.480 0.011 0.000 0.342 98 M C -0.039 176.179 176.300 -0.138 0.000 1.538 98 M CA 0.689 55.959 55.300 -0.049 0.000 1.163 98 M CB 0.347 32.929 32.600 -0.030 0.000 1.823 98 M HN -0.101 nan 8.290 nan 0.000 0.462 99 K N 2.324 122.757 120.400 0.055 0.000 2.435 99 K HA 0.182 4.509 4.320 0.011 0.000 0.199 99 K C -0.896 175.956 176.600 0.420 0.000 1.153 99 K CA 0.336 56.718 56.287 0.159 0.000 0.974 99 K CB 0.626 33.188 32.500 0.104 0.000 0.997 99 K HN 0.813 nan 8.250 nan 0.000 0.547 100 D N -1.449 119.145 120.400 0.323 0.000 2.615 100 D HA 0.344 4.991 4.640 0.011 0.000 0.267 100 D C -1.192 175.163 176.300 0.091 0.000 1.236 100 D CA -0.846 53.248 54.000 0.158 0.000 0.839 100 D CB 1.732 42.467 40.800 -0.110 0.000 1.380 100 D HN -0.301 nan 8.370 nan 0.000 0.433 101 V N 0.656 120.510 119.914 -0.100 0.000 2.531 101 V HA 0.388 4.515 4.120 0.011 0.000 0.301 101 V C -1.380 174.571 176.094 -0.238 0.000 1.034 101 V CA -0.693 61.571 62.300 -0.061 0.000 0.865 101 V CB 1.271 33.088 31.823 -0.009 0.000 0.995 101 V HN 0.537 nan 8.190 nan 0.000 0.424 102 Y N 4.892 125.110 120.300 -0.135 0.000 2.369 102 Y HA 0.577 5.133 4.550 0.011 0.000 0.337 102 Y C 0.334 176.121 175.900 -0.188 0.000 0.961 102 Y CA -0.521 57.460 58.100 -0.198 0.000 1.186 102 Y CB 1.087 39.416 38.460 -0.219 0.000 1.139 102 Y HN 0.438 nan 8.280 nan 0.000 0.494 103 I N 4.336 124.863 120.570 -0.073 0.000 2.385 103 I HA 0.406 4.583 4.170 0.011 0.000 0.294 103 I C -0.523 175.505 176.117 -0.148 0.000 0.988 103 I CA -0.931 60.289 61.300 -0.134 0.000 1.265 103 I CB 1.127 39.051 38.000 -0.126 0.000 1.388 103 I HN 0.211 nan 8.210 nan 0.000 0.480 104 V N 5.889 125.672 119.914 -0.218 0.000 2.628 104 V HA 0.500 4.627 4.120 0.011 0.000 0.306 104 V C -0.262 175.734 176.094 -0.164 0.000 1.045 104 V CA -0.573 61.585 62.300 -0.237 0.000 0.905 104 V CB 1.736 33.340 31.823 -0.365 0.000 0.997 104 V HN 0.769 nan 8.190 nan 0.000 0.436 105 Q N 0.730 120.457 119.800 -0.121 0.000 2.565 105 Q HA 0.414 4.761 4.340 0.011 0.000 0.294 105 Q C -1.704 174.269 176.000 -0.045 0.000 1.005 105 Q CA -1.112 54.651 55.803 -0.066 0.000 0.771 105 Q CB 2.106 30.817 28.738 -0.045 0.000 1.486 105 Q HN 0.641 nan 8.270 nan 0.000 0.422 106 D N 1.589 121.978 120.400 -0.018 0.000 2.425 106 D HA 0.114 4.761 4.640 0.011 0.000 0.247 106 D C -0.507 175.789 176.300 -0.005 0.000 1.147 106 D CA 0.171 54.170 54.000 -0.002 0.000 0.879 106 D CB 0.664 41.469 40.800 0.008 0.000 1.179 106 D HN 0.313 nan 8.370 nan 0.000 0.456 107 L N 3.418 124.642 121.223 0.003 0.000 2.410 107 L HA -0.033 4.314 4.340 0.011 0.000 0.273 107 L C 1.187 178.057 176.870 -0.000 0.000 1.144 107 L CA -0.387 54.452 54.840 -0.001 0.000 0.863 107 L CB 0.566 42.633 42.059 0.014 0.000 1.140 107 L HN 0.285 nan 8.230 nan 0.000 0.463 108 M N 2.519 122.113 119.600 -0.011 0.000 2.119 108 M HA 0.034 4.521 4.480 0.011 0.000 0.230 108 M C 1.174 177.466 176.300 -0.014 0.000 1.199 108 M CA 1.429 56.721 55.300 -0.012 0.000 1.142 108 M CB -0.480 32.107 32.600 -0.021 0.000 1.151 108 M HN 0.791 nan 8.290 nan 0.000 0.439 109 E N -2.159 118.028 120.200 -0.023 0.000 1.603 109 E HA 0.002 4.358 4.350 0.011 0.000 0.238 109 E C -0.031 176.551 176.600 -0.030 0.000 1.062 109 E CA 0.854 57.240 56.400 -0.022 0.000 1.490 109 E CB 0.130 29.818 29.700 -0.020 0.000 4.197 109 E HN 0.387 nan 8.360 nan 0.000 0.849 110 T N -0.668 113.862 114.554 -0.041 0.000 2.677 110 T HA 0.503 4.860 4.350 0.011 0.000 0.305 110 T C -2.142 172.521 174.700 -0.061 0.000 1.569 110 T CA -0.105 61.969 62.100 -0.043 0.000 0.984 110 T CB 0.816 69.660 68.868 -0.041 0.000 1.629 110 T HN 0.299 nan 8.240 nan 0.000 0.494 111 D N 0.343 120.713 120.400 -0.049 0.000 2.414 111 D HA 0.451 5.097 4.640 0.011 0.000 0.241 111 D C 1.219 177.470 176.300 -0.082 0.000 1.008 111 D CA -0.923 53.039 54.000 -0.063 0.000 1.001 111 D CB 0.656 41.440 40.800 -0.026 0.000 1.277 111 D HN 0.403 nan 8.370 nan 0.000 0.538 112 L N -0.079 121.070 121.223 -0.124 0.000 2.201 112 L HA -0.131 4.216 4.340 0.011 0.000 0.212 112 L C 1.665 178.506 176.870 -0.048 0.000 1.105 112 L CA 1.101 55.842 54.840 -0.165 0.000 0.775 112 L CB -0.277 41.654 42.059 -0.212 0.000 0.913 112 L HN 0.587 nan 8.230 nan 0.000 0.440 113 Y N 0.849 121.098 120.300 -0.084 0.000 2.200 113 Y HA -0.294 4.263 4.550 0.012 0.000 0.290 113 Y C 2.376 178.269 175.900 -0.012 0.000 1.137 113 Y CA 1.708 59.797 58.100 -0.019 0.000 1.163 113 Y CB 0.025 38.489 38.460 0.007 0.000 0.988 113 Y HN -0.033 nan 8.280 nan 0.000 0.518 114 K N 0.487 120.948 120.400 0.103 0.000 2.097 114 K HA -0.073 4.254 4.320 0.011 0.000 0.205 114 K C 2.079 178.629 176.600 -0.083 0.000 1.050 114 K CA 1.412 57.705 56.287 0.011 0.000 0.938 114 K CB -0.567 31.967 32.500 0.057 0.000 0.718 114 K HN 0.375 nan 8.250 nan 0.000 0.442 115 L N 0.122 121.292 121.223 -0.089 0.000 2.083 115 L HA -0.173 4.174 4.340 0.011 0.000 0.209 115 L C 1.983 178.792 176.870 -0.101 0.000 1.083 115 L CA 1.017 55.799 54.840 -0.096 0.000 0.752 115 L CB -0.336 41.646 42.059 -0.129 0.000 0.899 115 L HN 0.155 nan 8.230 nan 0.000 0.433 116 L N 0.023 121.164 121.223 -0.136 0.000 2.093 116 L HA -0.205 4.142 4.340 0.011 0.000 0.208 116 L C 2.505 179.285 176.870 -0.150 0.000 1.085 116 L CA 1.438 56.198 54.840 -0.134 0.000 0.755 116 L CB -0.481 41.487 42.059 -0.152 0.000 0.904 116 L HN 0.334 nan 8.230 nan 0.000 0.435 117 K N -0.476 119.791 120.400 -0.222 0.000 2.459 117 K HA 0.017 4.344 4.320 0.011 0.000 0.193 117 K C 1.191 177.735 176.600 -0.093 0.000 1.030 117 K CA 1.329 57.505 56.287 -0.185 0.000 1.026 117 K CB 0.054 32.387 32.500 -0.277 0.000 0.809 117 K HN 0.349 nan 8.250 nan 0.000 0.504 118 T N -3.792 110.719 114.554 -0.070 0.000 3.046 118 T HA 0.167 4.523 4.350 0.011 0.000 0.270 118 T C 0.163 174.855 174.700 -0.014 0.000 0.920 118 T CA -0.619 61.461 62.100 -0.033 0.000 0.874 118 T CB 0.331 69.184 68.868 -0.025 0.000 1.214 118 T HN -0.038 nan 8.240 nan 0.000 0.536 119 Q N 1.097 120.887 119.800 -0.016 0.000 2.433 119 Q HA 0.418 4.765 4.340 0.011 0.000 0.279 119 Q C -1.551 174.476 176.000 0.045 0.000 1.105 119 Q CA -0.669 55.141 55.803 0.011 0.000 0.815 119 Q CB 2.005 30.732 28.738 -0.019 0.000 1.403 119 Q HN 0.533 nan 8.270 nan 0.000 0.435 120 H N 1.061 120.120 119.070 -0.019 0.000 2.620 120 H HA 0.383 4.945 4.556 0.010 0.000 0.313 120 H C -0.918 174.415 175.328 0.009 0.000 1.075 120 H CA -0.127 55.918 56.048 -0.005 0.000 1.397 120 H CB 0.233 29.997 29.762 0.005 0.000 1.446 120 H HN 0.342 nan 8.280 nan 0.000 0.493 121 L N 5.750 126.690 121.223 -0.471 0.000 2.264 121 L HA 0.249 4.596 4.340 0.011 0.000 0.287 121 L C 0.555 177.148 176.870 -0.462 0.000 1.039 121 L CA -0.718 53.929 54.840 -0.322 0.000 0.829 121 L CB 0.720 42.730 42.059 -0.080 0.000 1.211 121 L HN 0.718 nan 8.230 nan 0.000 0.427 122 S N 1.625 117.145 115.700 -0.300 0.000 2.617 122 S HA 0.075 4.552 4.470 0.011 0.000 0.259 122 S C 1.311 175.900 174.600 -0.019 0.000 1.301 122 S CA -0.353 57.771 58.200 -0.126 0.000 0.984 122 S CB 0.739 63.974 63.200 0.058 0.000 0.954 122 S HN 0.734 nan 8.310 nan 0.000 0.572 123 N N 1.492 120.203 118.700 0.020 0.000 2.043 123 N HA -0.232 4.515 4.740 0.011 0.000 0.193 123 N C 0.809 176.339 175.510 0.035 0.000 1.037 123 N CA 1.972 55.055 53.050 0.055 0.000 0.851 123 N CB -1.302 37.226 38.487 0.069 0.000 1.027 123 N HN 0.705 nan 8.380 nan 0.000 0.422 124 D N 0.376 120.761 120.400 -0.025 0.000 2.123 124 D HA -0.158 4.488 4.640 0.011 0.000 0.196 124 D C 1.897 178.126 176.300 -0.119 0.000 0.992 124 D CA 1.046 54.997 54.000 -0.082 0.000 0.833 124 D CB -0.542 40.182 40.800 -0.126 0.000 0.954 124 D HN 0.464 nan 8.370 nan 0.000 0.455 125 H N 0.651 119.641 119.070 -0.134 0.000 2.321 125 H HA 0.006 4.568 4.556 0.010 0.000 0.300 125 H C 2.553 177.553 175.328 -0.548 0.000 1.087 125 H CA 0.613 56.400 56.048 -0.436 0.000 1.319 125 H CB -0.210 29.317 29.762 -0.392 0.000 1.379 125 H HN 0.182 nan 8.280 nan 0.000 0.501 126 I N -0.160 120.383 120.570 -0.045 0.000 2.208 126 I HA -0.320 3.856 4.170 0.011 0.000 0.245 126 I C 3.001 179.200 176.117 0.136 0.000 1.097 126 I CA 0.922 62.277 61.300 0.092 0.000 1.363 126 I CB -0.280 37.785 38.000 0.108 0.000 1.051 126 I HN 0.279 nan 8.210 nan 0.000 0.413 127 C N 0.069 119.433 119.300 0.107 0.000 2.429 127 C HA -0.236 4.231 4.460 0.011 0.000 0.277 127 C C 2.818 177.770 174.990 -0.064 0.000 1.262 127 C CA 0.747 59.776 59.018 0.018 0.000 1.733 127 C CB -0.922 26.711 27.740 -0.178 0.000 2.010 127 C HN 0.465 nan 8.230 nan 0.000 0.483 128 Y N 0.521 120.664 120.300 -0.262 0.000 2.114 128 Y HA -0.073 4.484 4.550 0.011 0.000 0.284 128 Y C 2.247 178.052 175.900 -0.158 0.000 1.143 128 Y CA 2.182 60.007 58.100 -0.458 0.000 1.135 128 Y CB -0.999 37.170 38.460 -0.485 0.000 0.980 128 Y HN 0.311 nan 8.280 nan 0.000 0.499 129 F N -0.934 119.119 119.950 0.173 0.000 2.095 129 F HA -0.234 4.300 4.527 0.011 0.000 0.298 129 F C 2.316 178.144 175.800 0.046 0.000 1.104 129 F CA 1.031 59.081 58.000 0.083 0.000 1.232 129 F CB -1.624 37.410 39.000 0.057 0.000 0.987 129 F HN 0.079 nan 8.300 nan 0.000 0.475 130 L N -0.657 120.720 121.223 0.257 0.000 2.042 130 L HA -0.255 4.092 4.340 0.011 0.000 0.210 130 L C 2.333 179.276 176.870 0.121 0.000 1.076 130 L CA 1.738 56.676 54.840 0.163 0.000 0.749 130 L CB -1.282 40.900 42.059 0.204 0.000 0.893 130 L HN 0.227 nan 8.230 nan 0.000 0.432 131 Y N 0.301 120.607 120.300 0.010 0.000 2.145 131 Y HA -0.270 4.287 4.550 0.010 0.000 0.286 131 Y C 2.547 178.457 175.900 0.016 0.000 1.145 131 Y CA 2.200 60.287 58.100 -0.023 0.000 1.148 131 Y CB -0.433 37.899 38.460 -0.213 0.000 0.981 131 Y HN 0.397 nan 8.280 nan 0.000 0.507 132 Q N -0.151 119.586 119.800 -0.104 0.000 2.124 132 Q HA -0.162 4.185 4.340 0.011 0.000 0.202 132 Q C 2.355 178.283 176.000 -0.120 0.000 0.977 132 Q CA 1.963 57.691 55.803 -0.124 0.000 0.850 132 Q CB -0.190 28.597 28.738 0.082 0.000 0.901 132 Q HN 0.559 nan 8.270 nan 0.000 0.429 133 I N 0.520 121.051 120.570 -0.065 0.000 2.252 133 I HA -0.277 3.899 4.170 0.011 0.000 0.245 133 I C 2.076 178.115 176.117 -0.131 0.000 1.102 133 I CA 1.091 62.340 61.300 -0.084 0.000 1.385 133 I CB -0.170 37.796 38.000 -0.056 0.000 1.064 133 I HN 0.192 nan 8.210 nan 0.000 0.414 134 L N 0.070 121.210 121.223 -0.138 0.000 2.109 134 L HA -0.137 4.210 4.340 0.011 0.000 0.207 134 L C 2.724 179.488 176.870 -0.175 0.000 1.086 134 L CA 0.994 55.752 54.840 -0.136 0.000 0.760 134 L CB -0.551 41.465 42.059 -0.072 0.000 0.910 134 L HN 0.174 nan 8.230 nan 0.000 0.437 135 R N 0.416 120.750 120.500 -0.277 0.000 2.081 135 R HA -0.141 4.205 4.340 0.011 0.000 0.235 135 R C 2.238 178.441 176.300 -0.160 0.000 1.131 135 R CA 1.593 57.562 56.100 -0.217 0.000 0.960 135 R CB -0.450 29.639 30.300 -0.352 0.000 0.856 135 R HN 0.365 nan 8.270 nan 0.000 0.436 136 G N 0.958 109.645 108.800 -0.189 0.000 2.394 136 G HA2 -0.236 3.731 3.960 0.011 0.000 0.214 136 G HA3 -0.236 3.731 3.960 0.011 0.000 0.214 136 G C 1.268 175.998 174.900 -0.285 0.000 1.176 136 G CA 0.460 45.357 45.100 -0.338 0.000 0.786 136 G HN 0.287 nan 8.290 nan 0.000 0.533 137 L N 1.074 122.162 121.223 -0.224 0.000 2.079 137 L HA 0.002 4.349 4.340 0.011 0.000 0.210 137 L C 2.635 179.319 176.870 -0.309 0.000 1.081 137 L CA 2.312 56.977 54.840 -0.291 0.000 0.752 137 L CB -0.517 41.349 42.059 -0.321 0.000 0.896 137 L HN 0.287 nan 8.230 nan 0.000 0.433 138 K N -1.803 118.486 120.400 -0.186 0.000 2.063 138 K HA -0.284 4.042 4.320 0.011 0.000 0.208 138 K C 2.292 178.859 176.600 -0.055 0.000 1.048 138 K CA 1.973 58.212 56.287 -0.080 0.000 0.928 138 K CB -0.477 32.020 32.500 -0.005 0.000 0.713 138 K HN 0.426 nan 8.250 nan 0.000 0.442 139 Y N 1.886 122.018 120.300 -0.280 0.000 2.163 139 Y HA -0.190 4.367 4.550 0.011 0.000 0.288 139 Y C 2.040 177.731 175.900 -0.348 0.000 1.136 139 Y CA 1.796 59.698 58.100 -0.329 0.000 1.147 139 Y CB -0.184 37.921 38.460 -0.592 0.000 0.987 139 Y HN 0.197 nan 8.280 nan 0.000 0.509 140 I N -1.177 119.314 120.570 -0.132 0.000 2.226 140 I HA -0.339 3.838 4.170 0.011 0.000 0.245 140 I C 1.956 178.123 176.117 0.084 0.000 1.100 140 I CA 2.060 63.315 61.300 -0.076 0.000 1.374 140 I CB -0.660 37.469 38.000 0.215 0.000 1.057 140 I HN 0.291 nan 8.210 nan 0.000 0.413 141 H N 0.859 119.910 119.070 -0.033 0.000 2.389 141 H HA -0.118 4.445 4.556 0.011 0.000 0.299 141 H C 2.648 177.922 175.328 -0.089 0.000 1.081 141 H CA 1.234 57.263 56.048 -0.032 0.000 1.345 141 H CB 0.090 29.846 29.762 -0.009 0.000 1.393 141 H HN 0.568 nan 8.280 nan 0.000 0.520 142 S N 0.732 116.424 115.700 -0.015 0.000 2.419 142 S HA -0.084 4.393 4.470 0.011 0.000 0.233 142 S C 2.102 176.605 174.600 -0.161 0.000 1.016 142 S CA 0.708 58.848 58.200 -0.101 0.000 0.974 142 S CB -0.074 63.031 63.200 -0.159 0.000 0.786 142 S HN 0.404 nan 8.310 nan 0.000 0.492 143 A N 1.334 124.032 122.820 -0.204 0.000 2.238 143 A HA 0.327 4.653 4.320 0.011 0.000 0.208 143 A C 0.751 178.194 177.584 -0.236 0.000 1.177 143 A CA 0.190 52.122 52.037 -0.173 0.000 0.804 143 A CB -0.989 17.994 19.000 -0.028 0.000 0.823 143 A HN 0.704 nan 8.150 nan 0.000 0.482 144 N N -1.773 116.830 118.700 -0.161 0.000 2.776 144 N HA -0.129 4.617 4.740 0.011 0.000 0.249 144 N C -0.734 174.657 175.510 -0.199 0.000 1.111 144 N CA 0.383 53.318 53.050 -0.191 0.000 0.711 144 N CB -1.284 37.056 38.487 -0.246 0.000 1.065 144 N HN 0.228 nan 8.380 nan 0.000 0.556 145 V N 1.224 121.120 119.914 -0.029 0.000 2.581 145 V HA 0.567 4.693 4.120 0.011 0.000 0.303 145 V C 0.271 176.512 176.094 0.245 0.000 1.041 145 V CA -0.640 61.732 62.300 0.120 0.000 0.907 145 V CB 2.054 34.105 31.823 0.381 0.000 0.994 145 V HN 0.086 nan 8.190 nan 0.000 0.442 146 L N 3.487 124.835 121.223 0.208 0.000 2.333 146 L HA 0.496 4.843 4.340 0.011 0.000 0.280 146 L C 1.272 178.295 176.870 0.253 0.000 1.004 146 L CA -0.658 54.325 54.840 0.238 0.000 0.820 146 L CB 1.404 43.536 42.059 0.121 0.000 1.247 146 L HN 0.744 nan 8.230 nan 0.000 0.416 147 H N 4.579 123.737 119.070 0.147 0.000 2.293 147 H HA -0.061 4.502 4.556 0.012 0.000 0.300 147 H C 0.671 175.991 175.328 -0.013 0.000 1.082 147 H CA 1.968 57.990 56.048 -0.043 0.000 1.308 147 H CB 0.494 30.143 29.762 -0.188 0.000 1.375 147 H HN 0.625 nan 8.280 nan 0.000 0.495 148 R N -0.317 120.302 120.500 0.199 0.000 3.963 148 R HA -0.185 4.161 4.340 0.011 0.000 0.394 148 R C -0.541 175.853 176.300 0.157 0.000 1.131 148 R CA 1.031 57.218 56.100 0.145 0.000 1.059 148 R CB -1.630 28.729 30.300 0.099 0.000 1.614 148 R HN 0.397 nan 8.270 nan 0.000 0.546 149 D N -0.311 120.258 120.400 0.282 0.000 3.285 149 D HA 0.121 4.768 4.640 0.011 0.000 0.314 149 D C -0.745 175.674 176.300 0.198 0.000 1.601 149 D CA -0.255 53.861 54.000 0.194 0.000 0.772 149 D CB 0.328 41.170 40.800 0.070 0.000 1.312 149 D HN -0.074 nan 8.370 nan 0.000 0.550 150 L N 2.034 123.302 121.223 0.075 0.000 2.416 150 L HA 0.399 4.746 4.340 0.011 0.000 0.272 150 L C 0.762 177.499 176.870 -0.221 0.000 1.161 150 L CA 0.661 55.363 54.840 -0.229 0.000 0.845 150 L CB 0.472 42.367 42.059 -0.273 0.000 1.119 150 L HN 0.311 nan 8.230 nan 0.000 0.464 151 K N 2.468 122.672 120.400 -0.326 0.000 2.625 151 K HA 0.348 4.675 4.320 0.011 0.000 0.284 151 K C -2.866 173.522 176.600 -0.354 0.000 0.984 151 K CA -1.380 54.561 56.287 -0.576 0.000 0.865 151 K CB 0.958 33.077 32.500 -0.635 0.000 1.468 151 K HN -0.020 nan 8.250 nan 0.000 0.407 152 P HA -0.108 nan 4.420 nan 0.000 0.218 152 P C 0.853 178.128 177.300 -0.042 0.000 1.146 152 P CA 1.350 64.395 63.100 -0.090 0.000 0.813 152 P CB 0.194 31.936 31.700 0.068 0.000 0.778 153 S N -1.520 114.140 115.700 -0.066 0.000 2.489 153 S HA -0.003 4.473 4.470 0.011 0.000 0.228 153 S C 1.301 175.846 174.600 -0.092 0.000 0.995 153 S CA 0.689 58.843 58.200 -0.077 0.000 0.934 153 S CB -0.808 62.288 63.200 -0.174 0.000 0.771 153 S HN 0.363 nan 8.310 nan 0.000 0.522 154 N N 0.680 119.313 118.700 -0.112 0.000 2.270 154 N HA 0.220 4.967 4.740 0.011 0.000 0.198 154 N C -0.816 174.641 175.510 -0.089 0.000 1.117 154 N CA 0.068 53.069 53.050 -0.082 0.000 0.845 154 N CB 0.292 38.737 38.487 -0.071 0.000 0.980 154 N HN 0.237 nan 8.380 nan 0.000 0.486 155 L N 1.923 123.082 121.223 -0.108 0.000 2.318 155 L HA 0.404 4.751 4.340 0.011 0.000 0.277 155 L C -1.023 175.783 176.870 -0.108 0.000 1.008 155 L CA -0.785 53.986 54.840 -0.115 0.000 0.846 155 L CB 0.997 42.963 42.059 -0.154 0.000 1.220 155 L HN -0.089 nan 8.230 nan 0.000 0.423 156 L N 4.378 125.557 121.223 -0.074 0.000 2.334 156 L HA 0.569 4.916 4.340 0.011 0.000 0.277 156 L C -0.093 176.727 176.870 -0.083 0.000 1.075 156 L CA -0.067 54.731 54.840 -0.070 0.000 0.804 156 L CB 1.517 43.555 42.059 -0.036 0.000 1.174 156 L HN 0.384 nan 8.230 nan 0.000 0.438 157 L N 2.447 123.615 121.223 -0.092 0.000 2.354 157 L HA 0.598 4.945 4.340 0.011 0.000 0.264 157 L C -0.115 176.728 176.870 -0.046 0.000 1.008 157 L CA -0.702 54.087 54.840 -0.084 0.000 0.819 157 L CB 1.851 43.820 42.059 -0.150 0.000 1.339 157 L HN 0.706 nan 8.230 nan 0.000 0.420 158 N N -1.696 116.990 118.700 -0.024 0.000 2.717 158 N HA 0.276 5.023 4.740 0.011 0.000 0.314 158 N C 0.730 176.236 175.510 -0.006 0.000 1.324 158 N CA -0.059 52.984 53.050 -0.012 0.000 0.902 158 N CB -0.218 38.267 38.487 -0.004 0.000 1.126 158 N HN 0.634 nan 8.380 nan 0.000 0.579 159 T N -5.118 109.437 114.554 0.000 0.000 3.088 159 T HA -0.021 4.335 4.350 0.011 0.000 0.259 159 T C 1.021 175.728 174.700 0.011 0.000 1.122 159 T CA 1.101 63.204 62.100 0.005 0.000 1.095 159 T CB -1.109 67.762 68.868 0.006 0.000 0.930 159 T HN 0.698 nan 8.240 nan 0.000 0.508 160 T N -2.017 112.540 114.554 0.005 0.000 3.186 160 T HA 0.319 4.675 4.350 0.011 0.000 0.257 160 T C 0.974 175.663 174.700 -0.019 0.000 1.029 160 T CA -0.000 62.098 62.100 -0.004 0.000 0.916 160 T CB -1.313 67.549 68.868 -0.010 0.000 1.041 160 T HN 0.479 nan 8.240 nan 0.000 0.562 161 C N 1.706 121.017 119.300 0.019 0.000 4.465 161 C HA -0.128 4.339 4.460 0.011 0.000 0.274 161 C C 0.071 175.088 174.990 0.045 0.000 1.337 161 C CA 0.063 59.126 59.018 0.075 0.000 1.822 161 C CB -2.480 25.296 27.740 0.060 0.000 1.357 161 C HN 0.669 nan 8.230 nan 0.000 0.753 162 D N 0.664 121.067 120.400 0.005 0.000 2.308 162 D HA 0.483 5.130 4.640 0.011 0.000 0.251 162 D C 0.082 176.394 176.300 0.021 0.000 1.127 162 D CA 0.102 54.108 54.000 0.010 0.000 0.876 162 D CB 1.141 41.942 40.800 0.001 0.000 1.176 162 D HN 0.612 nan 8.370 nan 0.000 0.446 163 L N 1.643 122.890 121.223 0.041 0.000 2.334 163 L HA 0.480 4.827 4.340 0.011 0.000 0.275 163 L C -0.790 176.084 176.870 0.006 0.000 1.036 163 L CA -0.519 54.322 54.840 0.001 0.000 0.807 163 L CB 0.835 42.900 42.059 0.011 0.000 1.231 163 L HN 0.207 nan 8.230 nan 0.000 0.438 164 K N 5.505 125.900 120.400 -0.009 0.000 2.553 164 K HA 0.452 4.779 4.320 0.011 0.000 0.250 164 K C -1.303 175.313 176.600 0.027 0.000 0.953 164 K CA -0.499 55.803 56.287 0.024 0.000 0.800 164 K CB 2.275 34.797 32.500 0.035 0.000 1.243 164 K HN 0.495 nan 8.250 nan 0.000 0.435 165 I N 2.340 122.945 120.570 0.058 0.000 2.634 165 I HA -0.019 4.157 4.170 0.011 0.000 0.284 165 I C 1.348 177.600 176.117 0.224 0.000 1.124 165 I CA -0.163 61.181 61.300 0.074 0.000 1.417 165 I CB 0.517 38.551 38.000 0.057 0.000 1.396 165 I HN 0.924 nan 8.210 nan 0.000 0.571 166 C N 1.224 120.649 119.300 0.209 0.000 2.646 166 C HA 0.255 4.722 4.460 0.011 0.000 0.428 166 C C 0.795 176.006 174.990 0.368 0.000 1.492 166 C CA -0.102 59.082 59.018 0.277 0.000 2.538 166 C CB -0.388 27.424 27.740 0.120 0.000 2.609 166 C HN 0.712 nan 8.230 nan 0.000 0.594 167 D N 0.783 121.305 120.400 0.202 0.000 2.344 167 D HA 0.324 4.971 4.640 0.011 0.000 0.253 167 D C -0.380 175.870 176.300 -0.084 0.000 1.255 167 D CA -0.311 53.757 54.000 0.113 0.000 0.894 167 D CB -0.113 40.699 40.800 0.020 0.000 1.067 167 D HN 0.458 nan 8.370 nan 0.000 0.492 168 F N 1.790 121.693 119.950 -0.078 0.000 2.684 168 F HA 0.314 4.848 4.527 0.012 0.000 0.298 168 F C 2.122 177.863 175.800 -0.098 0.000 1.120 168 F CA -0.511 57.391 58.000 -0.163 0.000 1.332 168 F CB 0.615 39.588 39.000 -0.044 0.000 0.986 168 F HN 0.533 nan 8.300 nan 0.000 0.524 169 G N -0.135 108.688 108.800 0.037 0.000 2.479 169 G HA2 -0.171 3.796 3.960 0.011 0.000 0.220 169 G HA3 -0.171 3.796 3.960 0.011 0.000 0.220 169 G C 1.334 176.267 174.900 0.055 0.000 1.115 169 G CA 0.788 45.915 45.100 0.046 0.000 0.757 169 G HN 0.207 nan 8.290 nan 0.000 0.560 170 L N 0.173 121.404 121.223 0.014 0.000 2.808 170 L HA 0.508 4.854 4.340 0.011 0.000 0.246 170 L C 1.463 178.378 176.870 0.075 0.000 1.153 170 L CA -0.993 53.894 54.840 0.078 0.000 0.956 170 L CB -0.316 41.801 42.059 0.097 0.000 1.270 170 L HN 0.183 nan 8.230 nan 0.000 0.528 171 A N 1.269 124.122 122.820 0.054 0.000 2.386 171 A HA 0.662 4.989 4.320 0.011 0.000 0.248 171 A C 0.524 178.236 177.584 0.214 0.000 1.082 171 A CA -0.078 52.039 52.037 0.134 0.000 0.789 171 A CB 0.443 19.612 19.000 0.282 0.000 1.025 171 A HN 0.446 nan 8.150 nan 0.000 0.490 172 R N -0.690 119.929 120.500 0.198 0.000 2.752 172 R HA 0.507 4.854 4.340 0.011 0.000 0.277 172 R C -1.795 174.522 176.300 0.029 0.000 1.024 172 R CA -1.025 55.166 56.100 0.151 0.000 0.866 172 R CB 0.476 30.806 30.300 0.050 0.000 1.278 172 R HN 0.355 nan 8.270 nan 0.000 0.473 173 V N 2.103 121.934 119.914 -0.139 0.000 2.585 173 V HA 0.133 4.259 4.120 0.011 0.000 0.296 173 V C 1.858 177.812 176.094 -0.233 0.000 1.035 173 V CA 0.847 62.999 62.300 -0.246 0.000 1.084 173 V CB 0.572 32.154 31.823 -0.403 0.000 0.953 173 V HN 0.990 nan 8.190 nan 0.000 0.483 174 A N 4.254 126.970 122.820 -0.173 0.000 2.007 174 A HA -0.243 4.084 4.320 0.011 0.000 0.214 174 A C 1.276 178.771 177.584 -0.149 0.000 1.302 174 A CA 2.078 54.035 52.037 -0.132 0.000 0.770 174 A CB -0.687 18.241 19.000 -0.119 0.000 0.831 174 A HN 1.269 nan 8.150 nan 0.000 0.491 175 D N -2.779 117.552 120.400 -0.116 0.000 3.061 175 D HA -0.086 4.561 4.640 0.011 0.000 0.252 175 D C -1.495 174.833 176.300 0.047 0.000 1.080 175 D CA 0.814 54.776 54.000 -0.063 0.000 0.871 175 D CB -0.596 40.105 40.800 -0.165 0.000 1.018 175 D HN 0.300 nan 8.370 nan 0.000 0.425 176 P HA -0.083 nan 4.420 nan 0.000 0.221 176 P C 0.973 178.269 177.300 -0.008 0.000 1.150 176 P CA 0.617 63.737 63.100 0.032 0.000 0.800 176 P CB 0.306 32.009 31.700 0.005 0.000 0.787 177 D N -0.825 119.498 120.400 -0.129 0.000 2.310 177 D HA -0.120 4.527 4.640 0.011 0.000 0.212 177 D C 1.015 177.068 176.300 -0.411 0.000 0.965 177 D CA 1.117 54.933 54.000 -0.308 0.000 0.879 177 D CB -0.379 40.136 40.800 -0.474 0.000 0.921 177 D HN 0.431 nan 8.370 nan 0.000 0.510 178 H N -0.887 118.268 119.070 0.142 0.000 2.567 178 H HA 0.104 4.667 4.556 0.011 0.000 0.267 178 H C 0.685 176.130 175.328 0.194 0.000 1.148 178 H CA -0.178 55.979 56.048 0.182 0.000 1.031 178 H CB 0.578 30.474 29.762 0.223 0.000 1.691 178 H HN 0.046 nan 8.280 nan 0.000 0.588 179 D N 0.148 120.665 120.400 0.195 0.000 2.219 179 D HA -0.149 4.498 4.640 0.011 0.000 0.205 179 D C 0.931 177.182 176.300 -0.080 0.000 0.970 179 D CA 0.674 54.683 54.000 0.014 0.000 0.851 179 D CB 0.139 40.964 40.800 0.041 0.000 0.943 179 D HN 0.287 nan 8.370 nan 0.000 0.488 180 H N -0.489 118.549 119.070 -0.053 0.000 2.764 180 H HA 0.172 4.735 4.556 0.011 0.000 0.341 180 H C 0.547 175.834 175.328 -0.069 0.000 1.072 180 H CA 1.154 57.170 56.048 -0.054 0.000 1.444 180 H CB 1.517 31.273 29.762 -0.010 0.000 1.458 180 H HN 0.023 nan 8.280 nan 0.000 0.572 181 T N 1.909 116.472 114.554 0.015 0.000 3.046 181 T HA 0.273 4.629 4.350 0.011 0.000 0.270 181 T C 0.148 174.902 174.700 0.089 0.000 0.920 181 T CA 0.746 62.871 62.100 0.041 0.000 0.874 181 T CB -0.262 68.541 68.868 -0.109 0.000 1.214 181 T HN 1.065 nan 8.240 nan 0.000 0.536 182 G N 1.565 110.423 108.800 0.096 0.000 2.788 182 G HA2 -0.011 3.956 3.960 0.011 0.000 0.686 182 G HA3 -0.011 3.956 3.960 0.011 0.000 0.686 182 G C -0.728 174.224 174.900 0.087 0.000 1.147 182 G CA -0.558 44.627 45.100 0.143 0.000 0.755 182 G HN 0.403 nan 8.290 nan 0.000 0.634 183 F N 3.286 123.205 119.950 -0.050 0.000 2.623 183 F HA 0.315 4.848 4.527 0.011 0.000 0.386 183 F C 1.759 177.487 175.800 -0.120 0.000 1.068 183 F CA 0.439 58.383 58.000 -0.093 0.000 1.265 183 F CB 0.045 39.006 39.000 -0.066 0.000 1.026 183 F HN 0.745 nan 8.300 nan 0.000 0.568 184 L N 5.481 126.260 121.223 -0.740 0.000 3.565 184 L HA -0.283 4.063 4.340 0.011 0.000 0.574 184 L C 0.875 177.508 176.870 -0.396 0.000 1.024 184 L CA 0.917 55.322 54.840 -0.725 0.000 1.050 184 L CB -1.396 40.018 42.059 -1.076 0.000 1.049 184 L HN 0.893 nan 8.230 nan 0.000 0.689 185 T N -2.631 111.766 114.554 -0.263 0.000 3.084 185 T HA 0.418 4.775 4.350 0.011 0.000 0.270 185 T C 0.352 174.989 174.700 -0.106 0.000 1.008 185 T CA -0.052 61.958 62.100 -0.149 0.000 0.900 185 T CB 0.634 69.451 68.868 -0.085 0.000 1.084 185 T HN 0.540 nan 8.240 nan 0.000 0.538 186 E N 0.116 120.228 120.200 -0.146 0.000 8.959 186 E HA -0.126 4.230 4.350 0.011 0.000 0.467 186 E C -1.089 175.583 176.600 0.120 0.000 1.281 186 E CA 0.676 57.056 56.400 -0.035 0.000 2.226 186 E CB -0.698 28.985 29.700 -0.028 0.000 1.018 186 E HN 0.618 nan 8.360 nan 0.000 0.296 187 Y N -0.421 119.885 120.300 0.010 0.000 2.105 187 Y HA 0.281 4.837 4.550 0.011 0.000 0.312 187 Y C -1.039 174.877 175.900 0.026 0.000 1.205 187 Y CA -0.534 57.571 58.100 0.009 0.000 1.583 187 Y CB 0.453 38.911 38.460 -0.002 0.000 1.301 187 Y HN 0.424 nan 8.280 nan 0.000 0.376 188 V N 5.763 125.467 119.914 -0.350 0.000 2.625 188 V HA 0.258 4.384 4.120 0.011 0.000 0.305 188 V C 0.786 176.685 176.094 -0.324 0.000 1.055 188 V CA 1.915 64.043 62.300 -0.286 0.000 1.209 188 V CB 0.157 31.824 31.823 -0.259 0.000 0.877 188 V HN 0.969 nan 8.190 nan 0.000 0.489 189 A N 3.235 125.966 122.820 -0.148 0.000 1.519 189 A HA 0.385 4.712 4.320 0.011 0.000 0.210 189 A C 0.640 178.159 177.584 -0.110 0.000 1.889 189 A CA 0.640 52.629 52.037 -0.080 0.000 1.478 189 A CB 0.327 19.360 19.000 0.055 0.000 1.432 189 A HN 1.092 nan 8.150 nan 0.000 0.340 190 T N 1.023 115.482 114.554 -0.158 0.000 3.316 190 T HA -0.046 4.311 4.350 0.011 0.000 0.428 190 T C -0.371 174.146 174.700 -0.304 0.000 0.768 190 T CA 1.253 63.207 62.100 -0.243 0.000 2.252 190 T CB -1.035 67.707 68.868 -0.211 0.000 1.703 190 T HN 0.850 nan 8.240 nan 0.000 0.702 191 R N -0.134 120.147 120.500 -0.366 0.000 3.091 191 R HA 0.432 4.778 4.340 0.011 0.000 0.266 191 R C -0.594 175.447 176.300 -0.433 0.000 0.981 191 R CA -0.668 55.137 56.100 -0.493 0.000 0.845 191 R CB 0.114 30.357 30.300 -0.095 0.000 1.498 191 R HN 0.482 nan 8.270 nan 0.000 0.437 192 W N -0.913 120.395 121.300 0.013 0.000 1.857 192 W HA 0.184 4.852 4.660 0.013 0.000 0.244 192 W C 0.685 176.894 176.519 -0.516 0.000 0.859 192 W CA 0.049 57.267 57.345 -0.210 0.000 1.112 192 W CB 0.062 29.378 29.460 -0.241 0.000 0.967 192 W HN 0.434 nan 8.180 nan 0.000 0.524 193 Y N 2.742 123.055 120.300 0.022 0.000 2.529 193 Y HA 0.098 4.655 4.550 0.011 0.000 0.290 193 Y C 1.685 177.670 175.900 0.142 0.000 1.177 193 Y CA 0.224 58.292 58.100 -0.053 0.000 1.305 193 Y CB -0.312 38.169 38.460 0.035 0.000 1.047 193 Y HN -0.271 nan 8.280 nan 0.000 0.522 194 R N 1.241 121.870 120.500 0.214 0.000 2.490 194 R HA 0.504 4.851 4.340 0.011 0.000 0.280 194 R C 0.195 176.478 176.300 -0.028 0.000 1.077 194 R CA -0.077 56.111 56.100 0.146 0.000 1.065 194 R CB 0.266 30.623 30.300 0.096 0.000 1.003 194 R HN 0.074 nan 8.270 nan 0.000 0.470 195 A N 4.270 126.973 122.820 -0.195 0.000 2.561 195 A HA 0.158 4.485 4.320 0.011 0.000 0.234 195 A C -1.336 175.911 177.584 -0.561 0.000 1.055 195 A CA -0.967 50.644 52.037 -0.710 0.000 0.756 195 A CB -0.114 18.620 19.000 -0.444 0.000 0.986 195 A HN 0.594 nan 8.150 nan 0.000 0.505 196 P HA -0.242 nan 4.420 nan 0.000 0.216 196 P C 1.441 178.555 177.300 -0.311 0.000 1.153 196 P CA 1.725 64.573 63.100 -0.420 0.000 0.858 196 P CB 0.060 31.465 31.700 -0.491 0.000 0.789 197 E N 0.257 120.194 120.200 -0.438 0.000 2.160 197 E HA -0.183 4.174 4.350 0.011 0.000 0.195 197 E C 1.956 178.417 176.600 -0.232 0.000 0.991 197 E CA 1.272 57.476 56.400 -0.328 0.000 0.810 197 E CB -1.350 28.125 29.700 -0.375 0.000 0.742 197 E HN 0.295 nan 8.360 nan 0.000 0.466 198 I N 0.595 121.032 120.570 -0.222 0.000 2.264 198 I HA -0.262 3.915 4.170 0.011 0.000 0.248 198 I C 2.867 178.897 176.117 -0.145 0.000 1.111 198 I CA 1.326 62.520 61.300 -0.177 0.000 1.382 198 I CB -0.290 37.631 38.000 -0.131 0.000 1.060 198 I HN 0.083 nan 8.210 nan 0.000 0.418 199 M N -0.050 119.481 119.600 -0.115 0.000 2.200 199 M HA -0.146 4.341 4.480 0.011 0.000 0.265 199 M C 2.025 178.230 176.300 -0.159 0.000 1.066 199 M CA 1.639 56.852 55.300 -0.145 0.000 1.127 199 M CB 0.088 32.647 32.600 -0.070 0.000 1.379 199 M HN 0.178 nan 8.290 nan 0.000 0.420 200 L N 0.147 121.342 121.223 -0.047 0.000 1.972 200 L HA -0.115 4.231 4.340 0.011 0.000 0.209 200 L C 1.242 178.140 176.870 0.046 0.000 1.125 200 L CA 0.983 55.887 54.840 0.106 0.000 0.784 200 L CB -0.575 41.543 42.059 0.097 0.000 0.902 200 L HN 0.397 nan 8.230 nan 0.000 0.444 201 N N -1.228 117.399 118.700 -0.121 0.000 2.517 201 N HA 0.137 4.883 4.740 0.011 0.000 0.285 201 N C -0.982 174.267 175.510 -0.434 0.000 1.528 201 N CA -0.147 52.715 53.050 -0.313 0.000 0.892 201 N CB 1.140 39.362 38.487 -0.443 0.000 1.356 201 N HN 0.068 nan 8.380 nan 0.000 0.495 202 S N 0.196 115.716 115.700 -0.299 0.000 2.556 202 S HA 0.338 4.815 4.470 0.011 0.000 0.271 202 S C 0.184 174.596 174.600 -0.313 0.000 1.135 202 S CA -0.913 57.108 58.200 -0.298 0.000 0.858 202 S CB 2.181 65.223 63.200 -0.262 0.000 1.114 202 S HN 0.378 nan 8.310 nan 0.000 0.468 203 K N 0.284 120.425 120.400 -0.431 0.000 2.440 203 K HA 0.381 4.708 4.320 0.011 0.000 0.206 203 K C 0.706 176.970 176.600 -0.559 0.000 1.025 203 K CA 0.145 56.084 56.287 -0.579 0.000 1.135 203 K CB -0.046 31.958 32.500 -0.826 0.000 0.856 203 K HN 1.068 nan 8.250 nan 0.000 0.502 204 G N 1.941 110.546 108.800 -0.324 0.000 2.333 204 G HA2 -0.249 3.718 3.960 0.011 0.000 0.296 204 G HA3 -0.249 3.718 3.960 0.011 0.000 0.296 204 G C -0.291 174.674 174.900 0.109 0.000 1.059 204 G CA -0.001 45.024 45.100 -0.124 0.000 1.050 204 G HN 0.410 nan 8.290 nan 0.000 0.508 205 Y N 0.184 120.438 120.300 -0.078 0.000 2.507 205 Y HA 0.303 4.860 4.550 0.011 0.000 0.254 205 Y C 1.744 177.612 175.900 -0.053 0.000 1.171 205 Y CA -0.023 58.044 58.100 -0.053 0.000 1.238 205 Y CB -0.004 38.439 38.460 -0.028 0.000 1.148 205 Y HN 0.594 nan 8.280 nan 0.000 0.525 206 T N -3.766 110.841 114.554 0.088 0.000 2.924 206 T HA 0.327 4.683 4.350 0.011 0.000 0.291 206 T C 1.045 175.723 174.700 -0.036 0.000 1.045 206 T CA -0.913 61.194 62.100 0.011 0.000 1.015 206 T CB 2.342 71.218 68.868 0.013 0.000 1.103 206 T HN -0.206 nan 8.240 nan 0.000 0.496 207 K N 1.197 121.515 120.400 -0.136 0.000 2.113 207 K HA -0.105 4.222 4.320 0.011 0.000 0.208 207 K C 2.375 178.969 176.600 -0.010 0.000 1.047 207 K CA 1.403 57.520 56.287 -0.284 0.000 0.928 207 K CB -1.028 31.187 32.500 -0.475 0.000 0.716 207 K HN 0.627 nan 8.250 nan 0.000 0.446 208 S N 1.393 117.107 115.700 0.023 0.000 2.423 208 S HA -0.160 4.316 4.470 0.011 0.000 0.238 208 S C 1.939 176.614 174.600 0.124 0.000 1.028 208 S CA 1.013 59.261 58.200 0.081 0.000 1.000 208 S CB -0.258 62.964 63.200 0.036 0.000 0.797 208 S HN 0.136 nan 8.310 nan 0.000 0.487 209 I N 2.095 122.721 120.570 0.094 0.000 2.286 209 I HA -0.153 4.024 4.170 0.011 0.000 0.248 209 I C 1.866 178.105 176.117 0.203 0.000 1.115 209 I CA 1.300 62.672 61.300 0.119 0.000 1.392 209 I CB -0.438 37.603 38.000 0.069 0.000 1.065 209 I HN 0.143 nan 8.210 nan 0.000 0.418 210 D N 0.080 120.610 120.400 0.217 0.000 2.117 210 D HA -0.110 4.536 4.640 0.011 0.000 0.198 210 D C 2.359 178.756 176.300 0.161 0.000 0.982 210 D CA 1.032 55.153 54.000 0.203 0.000 0.828 210 D CB -0.103 40.859 40.800 0.271 0.000 0.967 210 D HN 0.163 nan 8.370 nan 0.000 0.464 211 I N 0.827 121.514 120.570 0.195 0.000 2.163 211 I HA -0.254 3.923 4.170 0.011 0.000 0.243 211 I C 2.445 178.646 176.117 0.140 0.000 1.085 211 I CA 0.945 62.330 61.300 0.142 0.000 1.347 211 I CB -1.105 36.990 38.000 0.159 0.000 1.044 211 I HN 0.308 nan 8.210 nan 0.000 0.408 212 W N 2.100 123.430 121.300 0.051 0.000 2.318 212 W HA -0.274 4.393 4.660 0.012 0.000 0.313 212 W C 2.612 179.171 176.519 0.068 0.000 1.221 212 W CA 2.111 59.489 57.345 0.055 0.000 1.266 212 W CB -0.456 29.027 29.460 0.039 0.000 1.150 212 W HN 0.107 nan 8.180 nan 0.000 0.496 213 S N 0.975 116.815 115.700 0.232 0.000 2.359 213 S HA -0.241 4.236 4.470 0.011 0.000 0.222 213 S C 1.875 176.477 174.600 0.002 0.000 1.038 213 S CA 2.207 60.493 58.200 0.143 0.000 1.051 213 S CB -1.017 62.271 63.200 0.146 0.000 0.944 213 S HN 0.164 nan 8.310 nan 0.000 0.433 214 V N 1.763 121.662 119.914 -0.025 0.000 2.278 214 V HA -0.246 3.880 4.120 0.011 0.000 0.251 214 V C 2.630 178.664 176.094 -0.099 0.000 1.062 214 V CA 2.079 64.342 62.300 -0.062 0.000 1.038 214 V CB -1.653 30.134 31.823 -0.059 0.000 0.646 214 V HN 0.624 nan 8.190 nan 0.000 0.447 215 G N -1.175 107.525 108.800 -0.167 0.000 2.476 215 G HA2 -0.315 3.652 3.960 0.011 0.000 0.218 215 G HA3 -0.315 3.652 3.960 0.011 0.000 0.218 215 G C 1.734 176.478 174.900 -0.260 0.000 1.164 215 G CA 1.439 46.378 45.100 -0.269 0.000 0.768 215 G HN 0.556 nan 8.290 nan 0.000 0.560 216 C N 0.749 119.912 119.300 -0.229 0.000 2.413 216 C HA -0.082 4.385 4.460 0.011 0.000 0.276 216 C C 2.842 177.947 174.990 0.191 0.000 1.236 216 C CA 0.841 59.897 59.018 0.062 0.000 1.735 216 C CB -1.123 26.727 27.740 0.184 0.000 2.031 216 C HN 0.670 nan 8.230 nan 0.000 0.474 217 I N -0.068 120.588 120.570 0.144 0.000 2.493 217 I HA -0.087 4.090 4.170 0.011 0.000 0.254 217 I C 2.068 178.192 176.117 0.013 0.000 1.160 217 I CA 1.558 62.926 61.300 0.114 0.000 1.445 217 I CB -0.649 37.363 38.000 0.020 0.000 1.086 217 I HN 0.251 nan 8.210 nan 0.000 0.433 218 L N 1.302 122.489 121.223 -0.060 0.000 2.093 218 L HA -0.050 4.297 4.340 0.011 0.000 0.208 218 L C 2.554 179.308 176.870 -0.195 0.000 1.085 218 L CA 2.247 57.014 54.840 -0.122 0.000 0.755 218 L CB -1.142 40.811 42.059 -0.177 0.000 0.904 218 L HN 0.453 nan 8.230 nan 0.000 0.435 219 A N -0.217 122.482 122.820 -0.201 0.000 1.898 219 A HA -0.182 4.145 4.320 0.011 0.000 0.216 219 A C 2.040 179.527 177.584 -0.162 0.000 1.181 219 A CA 1.310 53.211 52.037 -0.227 0.000 0.620 219 A CB -0.386 18.512 19.000 -0.171 0.000 0.819 219 A HN 0.582 nan 8.150 nan 0.000 0.442 220 E N -0.461 119.713 120.200 -0.043 0.000 2.072 220 E HA -0.156 4.201 4.350 0.011 0.000 0.191 220 E C 2.086 178.637 176.600 -0.082 0.000 0.985 220 E CA 1.247 57.635 56.400 -0.021 0.000 0.801 220 E CB -0.306 29.459 29.700 0.110 0.000 0.750 220 E HN 0.615 nan 8.360 nan 0.000 0.452 221 M N 0.561 120.114 119.600 -0.079 0.000 2.108 221 M HA -0.176 4.310 4.480 0.011 0.000 0.261 221 M C 2.353 178.550 176.300 -0.172 0.000 1.066 221 M CA 1.310 56.562 55.300 -0.079 0.000 1.107 221 M CB -0.317 32.273 32.600 -0.017 0.000 1.356 221 M HN 0.159 nan 8.290 nan 0.000 0.406 222 L N -0.363 120.669 121.223 -0.318 0.000 2.201 222 L HA -0.143 4.204 4.340 0.011 0.000 0.212 222 L C 2.358 178.866 176.870 -0.604 0.000 1.105 222 L CA 1.306 55.821 54.840 -0.542 0.000 0.775 222 L CB -0.438 41.074 42.059 -0.910 0.000 0.913 222 L HN 0.401 nan 8.230 nan 0.000 0.440 223 S N -2.572 112.865 115.700 -0.438 0.000 2.539 223 S HA 0.046 4.523 4.470 0.011 0.000 0.221 223 S C 0.882 175.441 174.600 -0.069 0.000 0.987 223 S CA -0.382 57.713 58.200 -0.175 0.000 0.929 223 S CB 0.042 63.278 63.200 0.060 0.000 0.832 223 S HN 0.419 nan 8.310 nan 0.000 0.492 224 N N 2.204 120.849 118.700 -0.092 0.000 2.735 224 N HA -0.167 4.580 4.740 0.011 0.000 0.248 224 N C -0.288 175.193 175.510 -0.049 0.000 1.083 224 N CA 1.465 54.485 53.050 -0.049 0.000 0.703 224 N CB -0.897 37.595 38.487 0.007 0.000 1.005 224 N HN 0.959 nan 8.380 nan 0.000 0.550 225 R N -2.483 117.981 120.500 -0.060 0.000 2.765 225 R HA 0.425 4.772 4.340 0.011 0.000 0.277 225 R C -3.349 172.910 176.300 -0.068 0.000 1.028 225 R CA -1.300 54.756 56.100 -0.073 0.000 0.860 225 R CB 0.996 31.258 30.300 -0.062 0.000 1.270 225 R HN -0.179 nan 8.270 nan 0.000 0.484 226 P HA 0.178 nan 4.420 nan 0.000 0.276 226 P C 0.350 177.528 177.300 -0.204 0.000 1.253 226 P CA -0.241 62.832 63.100 -0.044 0.000 0.766 226 P CB 0.867 32.579 31.700 0.020 0.000 0.845 227 I N 2.369 122.758 120.570 -0.301 0.000 2.617 227 I HA -0.090 4.087 4.170 0.011 0.000 0.256 227 I C 0.606 176.192 176.117 -0.885 0.000 1.167 227 I CA 1.043 61.993 61.300 -0.583 0.000 1.469 227 I CB -0.184 37.367 38.000 -0.749 0.000 1.098 227 I HN 0.177 nan 8.210 nan 0.000 0.436 228 F N 1.261 120.873 119.950 -0.563 0.000 2.309 228 F HA 0.300 4.834 4.527 0.012 0.000 0.366 228 F C -2.113 172.598 175.800 -1.815 0.000 1.104 228 F CA -2.080 55.307 58.000 -1.021 0.000 1.179 228 F CB 0.157 38.612 39.000 -0.908 0.000 1.437 228 F HN -0.138 nan 8.300 nan 0.000 0.528 229 P HA 0.231 nan 4.420 nan 0.000 0.200 229 P C 0.698 177.736 177.300 -0.437 0.000 1.109 229 P CA 0.347 62.994 63.100 -0.755 0.000 0.908 229 P CB 0.522 32.013 31.700 -0.349 0.000 0.746 230 G N -0.932 107.684 108.800 -0.306 0.000 2.753 230 G HA2 0.522 4.488 3.960 0.011 0.000 0.285 230 G HA3 0.522 4.488 3.960 0.011 0.000 0.285 230 G C -1.201 173.539 174.900 -0.267 0.000 1.344 230 G CA -0.760 44.243 45.100 -0.162 0.000 1.050 230 G HN 0.071 nan 8.290 nan 0.000 0.532 231 K N 0.052 120.347 120.400 -0.175 0.000 6.527 231 K HA -0.160 4.167 4.320 0.011 0.000 0.707 231 K C -0.616 175.913 176.600 -0.118 0.000 2.023 231 K CA 0.301 56.550 56.287 -0.063 0.000 1.629 231 K CB -0.888 31.602 32.500 -0.017 0.000 1.835 231 K HN 0.782 nan 8.250 nan 0.000 0.314 232 H N 0.820 120.007 119.070 0.195 0.000 3.348 232 H HA 0.344 4.907 4.556 0.012 0.000 0.199 232 H C 1.073 176.517 175.328 0.193 0.000 1.596 232 H CA -0.291 55.859 56.048 0.170 0.000 1.703 232 H CB -0.098 29.640 29.762 -0.040 0.000 1.296 232 H HN 0.424 nan 8.280 nan 0.000 0.970 233 Y N -0.010 120.461 120.300 0.284 0.000 1.328 233 Y HA -0.396 4.161 4.550 0.011 0.000 0.083 233 Y C 2.324 178.306 175.900 0.138 0.000 0.591 233 Y CA 1.328 59.516 58.100 0.146 0.000 0.235 233 Y CB -1.411 37.089 38.460 0.067 0.000 0.528 233 Y HN 0.289 nan 8.280 nan 0.000 0.822 234 L N -0.207 121.195 121.223 0.300 0.000 1.990 234 L HA -0.221 4.126 4.340 0.011 0.000 0.213 234 L C 2.234 179.262 176.870 0.263 0.000 1.072 234 L CA 2.370 57.346 54.840 0.226 0.000 0.755 234 L CB -1.906 40.250 42.059 0.162 0.000 0.889 234 L HN 0.601 nan 8.230 nan 0.000 0.432 235 D N -0.327 120.224 120.400 0.252 0.000 2.133 235 D HA -0.274 4.373 4.640 0.011 0.000 0.192 235 D C 2.268 178.772 176.300 0.339 0.000 1.001 235 D CA 1.676 55.828 54.000 0.253 0.000 0.844 235 D CB 0.005 40.954 40.800 0.249 0.000 0.944 235 D HN 0.437 nan 8.370 nan 0.000 0.447 236 Q N -0.324 119.669 119.800 0.323 0.000 2.050 236 Q HA -0.154 4.192 4.340 0.011 0.000 0.202 236 Q C 2.591 178.795 176.000 0.340 0.000 0.980 236 Q CA 1.193 57.195 55.803 0.332 0.000 0.840 236 Q CB -0.325 28.594 28.738 0.301 0.000 0.898 236 Q HN 0.445 nan 8.270 nan 0.000 0.424 237 L N 0.944 122.348 121.223 0.302 0.000 2.042 237 L HA -0.242 4.105 4.340 0.011 0.000 0.210 237 L C 1.845 178.862 176.870 0.246 0.000 1.076 237 L CA 1.445 56.458 54.840 0.289 0.000 0.749 237 L CB -0.351 41.883 42.059 0.292 0.000 0.893 237 L HN 0.323 nan 8.230 nan 0.000 0.432 238 N N -0.858 117.957 118.700 0.192 0.000 2.166 238 N HA -0.211 4.535 4.740 0.011 0.000 0.186 238 N C 1.732 177.237 175.510 -0.009 0.000 1.019 238 N CA 1.276 54.358 53.050 0.055 0.000 0.856 238 N CB -0.512 37.961 38.487 -0.024 0.000 0.993 238 N HN 0.540 nan 8.380 nan 0.000 0.426 239 H N 0.708 119.841 119.070 0.104 0.000 2.395 239 H HA 0.100 4.662 4.556 0.010 0.000 0.299 239 H C 2.240 177.623 175.328 0.092 0.000 1.070 239 H CA 0.620 56.709 56.048 0.068 0.000 1.356 239 H CB 0.106 29.899 29.762 0.052 0.000 1.401 239 H HN 0.205 nan 8.280 nan 0.000 0.524 240 I N 0.706 121.458 120.570 0.303 0.000 2.226 240 I HA -0.256 3.921 4.170 0.011 0.000 0.245 240 I C 2.410 178.663 176.117 0.227 0.000 1.100 240 I CA 0.872 62.374 61.300 0.337 0.000 1.374 240 I CB -0.212 38.076 38.000 0.480 0.000 1.057 240 I HN 0.133 nan 8.210 nan 0.000 0.413 241 L N 0.361 121.678 121.223 0.157 0.000 2.141 241 L HA -0.100 4.247 4.340 0.011 0.000 0.209 241 L C 2.532 179.396 176.870 -0.010 0.000 1.094 241 L CA 1.331 56.200 54.840 0.048 0.000 0.763 241 L CB -1.042 41.008 42.059 -0.014 0.000 0.908 241 L HN 0.332 nan 8.230 nan 0.000 0.437 242 G N -0.426 108.365 108.800 -0.014 0.000 2.625 242 G HA2 -0.116 3.851 3.960 0.011 0.000 0.214 242 G HA3 -0.116 3.851 3.960 0.011 0.000 0.214 242 G C 1.418 176.264 174.900 -0.090 0.000 1.132 242 G CA 0.228 45.291 45.100 -0.063 0.000 0.782 242 G HN 0.164 nan 8.290 nan 0.000 0.538 243 I N -0.256 120.268 120.570 -0.078 0.000 3.136 243 I HA 0.197 4.374 4.170 0.011 0.000 0.262 243 I C 2.600 178.570 176.117 -0.245 0.000 1.132 243 I CA 0.407 61.581 61.300 -0.210 0.000 1.450 243 I CB -0.965 36.900 38.000 -0.225 0.000 1.315 243 I HN 0.087 nan 8.210 nan 0.000 0.460 244 L N 0.687 121.866 121.223 -0.074 0.000 2.141 244 L HA 0.143 4.490 4.340 0.011 0.000 0.209 244 L C 1.001 177.856 176.870 -0.025 0.000 1.094 244 L CA 0.876 55.717 54.840 0.002 0.000 0.763 244 L CB -0.730 41.460 42.059 0.219 0.000 0.908 244 L HN 0.470 nan 8.230 nan 0.000 0.437 245 G N -0.853 107.921 108.800 -0.043 0.000 2.587 245 G HA2 -0.154 3.813 3.960 0.011 0.000 0.686 245 G HA3 -0.154 3.813 3.960 0.011 0.000 0.686 245 G C -0.496 174.365 174.900 -0.065 0.000 1.236 245 G CA -0.690 44.377 45.100 -0.054 0.000 0.820 245 G HN -0.010 nan 8.290 nan 0.000 0.645 246 S N 2.105 117.777 115.700 -0.046 0.000 2.552 246 S HA 0.402 4.879 4.470 0.011 0.000 0.289 246 S C -1.722 172.784 174.600 -0.158 0.000 1.304 246 S CA -0.145 57.995 58.200 -0.100 0.000 1.063 246 S CB 0.717 63.917 63.200 0.001 0.000 0.848 246 S HN 0.669 nan 8.310 nan 0.000 0.499 247 P HA 0.075 nan 4.420 nan 0.000 0.264 247 P C -0.016 177.207 177.300 -0.128 0.000 1.193 247 P CA -0.128 62.776 63.100 -0.326 0.000 0.763 247 P CB 0.325 31.673 31.700 -0.588 0.000 0.810 248 S N 2.107 117.782 115.700 -0.041 0.000 2.608 248 S HA 0.033 4.509 4.470 0.011 0.000 0.261 248 S C 1.313 175.908 174.600 -0.009 0.000 1.314 248 S CA -0.232 57.956 58.200 -0.019 0.000 0.992 248 S CB 0.761 63.970 63.200 0.016 0.000 0.935 248 S HN 0.386 nan 8.310 nan 0.000 0.564 249 Q N 0.884 120.676 119.800 -0.014 0.000 2.124 249 Q HA -0.150 4.197 4.340 0.011 0.000 0.202 249 Q C 1.838 177.852 176.000 0.023 0.000 0.977 249 Q CA 2.346 58.146 55.803 -0.005 0.000 0.850 249 Q CB -0.623 28.106 28.738 -0.015 0.000 0.901 249 Q HN 0.912 nan 8.270 nan 0.000 0.429 250 E N 0.141 120.360 120.200 0.032 0.000 2.049 250 E HA -0.225 4.132 4.350 0.011 0.000 0.198 250 E C 1.670 178.318 176.600 0.080 0.000 1.007 250 E CA 1.347 57.778 56.400 0.052 0.000 0.809 250 E CB -0.342 29.390 29.700 0.054 0.000 0.749 250 E HN 0.404 nan 8.360 nan 0.000 0.450 251 D N 0.802 121.260 120.400 0.097 0.000 2.123 251 D HA -0.143 4.504 4.640 0.011 0.000 0.196 251 D C 1.855 178.243 176.300 0.147 0.000 0.992 251 D CA 0.763 54.854 54.000 0.152 0.000 0.833 251 D CB -0.256 40.663 40.800 0.197 0.000 0.954 251 D HN 0.038 nan 8.370 nan 0.000 0.455 252 L N 1.419 122.699 121.223 0.096 0.000 2.265 252 L HA -0.115 4.232 4.340 0.011 0.000 0.215 252 L C 1.899 178.815 176.870 0.076 0.000 1.117 252 L CA 1.043 55.931 54.840 0.080 0.000 0.782 252 L CB -0.848 41.231 42.059 0.033 0.000 0.914 252 L HN 0.144 nan 8.230 nan 0.000 0.441 253 N N -0.855 117.890 118.700 0.076 0.000 2.120 253 N HA -0.246 4.501 4.740 0.011 0.000 0.188 253 N C 2.225 177.792 175.510 0.096 0.000 1.024 253 N CA 1.622 54.714 53.050 0.071 0.000 0.852 253 N CB -0.337 38.188 38.487 0.062 0.000 1.003 253 N HN 0.503 nan 8.380 nan 0.000 0.424 254 C N 1.354 120.732 119.300 0.131 0.000 2.391 254 C HA -0.033 4.434 4.460 0.011 0.000 0.276 254 C C 1.492 176.557 174.990 0.125 0.000 1.217 254 C CA 0.079 59.201 59.018 0.173 0.000 1.766 254 C CB -1.309 26.529 27.740 0.164 0.000 2.046 254 C HN 0.402 nan 8.230 nan 0.000 0.475 255 I N 3.226 123.852 120.570 0.094 0.000 2.357 255 I HA 0.087 4.264 4.170 0.011 0.000 0.300 255 I C 0.735 176.910 176.117 0.096 0.000 1.159 255 I CA 0.268 61.615 61.300 0.079 0.000 1.339 255 I CB -0.037 38.007 38.000 0.073 0.000 1.458 255 I HN 0.429 nan 8.210 nan 0.000 0.577 256 I N 2.169 122.823 120.570 0.141 0.000 3.184 256 I HA 0.369 4.546 4.170 0.011 0.000 0.311 256 I C -0.207 176.007 176.117 0.161 0.000 1.243 256 I CA -0.072 61.303 61.300 0.124 0.000 1.393 256 I CB -0.501 37.558 38.000 0.098 0.000 1.471 256 I HN 0.472 nan 8.210 nan 0.000 0.540 257 N N 1.815 120.600 118.700 0.140 0.000 2.503 257 N HA 0.333 5.079 4.740 0.011 0.000 0.287 257 N C 0.156 175.685 175.510 0.032 0.000 1.096 257 N CA -0.677 52.450 53.050 0.127 0.000 0.936 257 N CB 1.839 40.467 38.487 0.235 0.000 1.570 257 N HN 0.275 nan 8.380 nan 0.000 0.504 258 L N 2.256 123.484 121.223 0.008 0.000 2.043 258 L HA -0.201 4.146 4.340 0.011 0.000 0.212 258 L C 1.689 178.502 176.870 -0.095 0.000 1.075 258 L CA 1.486 56.307 54.840 -0.030 0.000 0.752 258 L CB -0.121 41.927 42.059 -0.019 0.000 0.891 258 L HN 0.624 nan 8.230 nan 0.000 0.432 259 K N -0.369 119.956 120.400 -0.124 0.000 2.002 259 K HA -0.143 4.184 4.320 0.011 0.000 0.209 259 K C 2.142 178.328 176.600 -0.690 0.000 1.048 259 K CA 1.544 57.639 56.287 -0.321 0.000 0.930 259 K CB -0.426 31.957 32.500 -0.195 0.000 0.714 259 K HN 0.296 nan 8.250 nan 0.000 0.438 260 A N 1.053 123.543 122.820 -0.550 0.000 1.930 260 A HA -0.165 4.161 4.320 0.011 0.000 0.217 260 A C 2.128 179.615 177.584 -0.162 0.000 1.175 260 A CA 1.679 53.448 52.037 -0.448 0.000 0.627 260 A CB -0.440 18.531 19.000 -0.048 0.000 0.815 260 A HN 0.175 nan 8.150 nan 0.000 0.443 261 R N 0.467 120.907 120.500 -0.099 0.000 2.082 261 R HA -0.127 4.220 4.340 0.011 0.000 0.234 261 R C 1.919 178.181 176.300 -0.062 0.000 1.136 261 R CA 2.318 58.395 56.100 -0.039 0.000 0.935 261 R CB -0.830 29.457 30.300 -0.022 0.000 0.842 261 R HN 0.698 nan 8.270 nan 0.000 0.430 262 N N -1.245 117.398 118.700 -0.094 0.000 2.205 262 N HA -0.240 4.507 4.740 0.011 0.000 0.186 262 N C 1.506 176.969 175.510 -0.079 0.000 1.015 262 N CA 1.218 54.217 53.050 -0.084 0.000 0.862 262 N CB -0.232 38.206 38.487 -0.080 0.000 0.986 262 N HN 0.270 nan 8.380 nan 0.000 0.429 263 Y N 1.755 121.918 120.300 -0.229 0.000 2.181 263 Y HA -0.113 4.443 4.550 0.011 0.000 0.288 263 Y C 1.820 177.679 175.900 -0.068 0.000 1.146 263 Y CA 1.284 59.290 58.100 -0.156 0.000 1.164 263 Y CB -0.309 38.017 38.460 -0.223 0.000 0.982 263 Y HN -0.001 nan 8.280 nan 0.000 0.515 264 L N -0.601 120.515 121.223 -0.178 0.000 2.201 264 L HA -0.195 4.152 4.340 0.011 0.000 0.212 264 L C 2.132 178.864 176.870 -0.231 0.000 1.105 264 L CA 0.267 54.961 54.840 -0.242 0.000 0.775 264 L CB -0.576 41.444 42.059 -0.066 0.000 0.913 264 L HN 0.267 nan 8.230 nan 0.000 0.440 265 L N -0.563 120.560 121.223 -0.166 0.000 2.141 265 L HA -0.117 4.229 4.340 0.011 0.000 0.209 265 L C 2.638 179.416 176.870 -0.153 0.000 1.094 265 L CA 1.410 56.170 54.840 -0.134 0.000 0.763 265 L CB -1.313 40.690 42.059 -0.093 0.000 0.908 265 L HN 0.185 nan 8.230 nan 0.000 0.437 266 S N -0.373 115.208 115.700 -0.199 0.000 2.399 266 S HA -0.036 4.441 4.470 0.011 0.000 0.231 266 S C 1.067 175.547 174.600 -0.200 0.000 1.022 266 S CA 0.289 58.378 58.200 -0.185 0.000 0.983 266 S CB -0.253 62.831 63.200 -0.193 0.000 0.803 266 S HN 0.259 nan 8.310 nan 0.000 0.480 267 L N 2.313 123.369 121.223 -0.278 0.000 2.426 267 L HA 0.248 4.595 4.340 0.011 0.000 0.271 267 L C -2.302 174.492 176.870 -0.126 0.000 1.169 267 L CA -1.738 52.972 54.840 -0.218 0.000 0.836 267 L CB -0.461 41.441 42.059 -0.262 0.000 1.112 267 L HN -0.025 nan 8.230 nan 0.000 0.465 268 P HA 0.044 nan 4.420 nan 0.000 0.275 268 P C -0.529 176.774 177.300 0.005 0.000 1.228 268 P CA -0.317 62.760 63.100 -0.039 0.000 0.786 268 P CB 0.314 31.988 31.700 -0.043 0.000 0.927 269 H N 3.370 122.388 119.070 -0.086 0.000 3.107 269 H HA 0.023 4.586 4.556 0.011 0.000 0.301 269 H C -0.260 175.018 175.328 -0.083 0.000 0.981 269 H CA 0.108 56.106 56.048 -0.084 0.000 1.443 269 H CB 0.376 30.097 29.762 -0.069 0.000 1.479 269 H HN 0.121 nan 8.280 nan 0.000 0.564 270 K N 5.090 125.441 120.400 -0.080 0.000 2.244 270 K HA 0.197 4.524 4.320 0.011 0.000 0.260 270 K C -0.489 175.923 176.600 -0.313 0.000 0.951 270 K CA -0.780 55.380 56.287 -0.211 0.000 0.826 270 K CB 1.820 34.252 32.500 -0.114 0.000 1.108 270 K HN 0.726 nan 8.250 nan 0.000 0.433 271 N N 1.435 119.930 118.700 -0.341 0.000 2.515 271 N HA 0.080 4.826 4.740 0.011 0.000 0.279 271 N C -0.283 175.128 175.510 -0.166 0.000 1.164 271 N CA -0.386 52.504 53.050 -0.268 0.000 0.982 271 N CB 1.228 39.569 38.487 -0.244 0.000 1.170 271 N HN 0.261 nan 8.380 nan 0.000 0.474 272 K N 1.339 121.667 120.400 -0.120 0.000 2.270 272 K HA 0.181 4.508 4.320 0.011 0.000 0.276 272 K C -1.122 175.373 176.600 -0.175 0.000 1.023 272 K CA -0.285 55.925 56.287 -0.130 0.000 0.955 272 K CB 0.593 33.042 32.500 -0.085 0.000 0.975 272 K HN 0.215 nan 8.250 nan 0.000 0.471 273 V N 6.985 126.747 119.914 -0.254 0.000 2.275 273 V HA 0.219 4.346 4.120 0.011 0.000 0.272 273 V C -2.213 173.629 176.094 -0.420 0.000 1.028 273 V CA -2.059 60.062 62.300 -0.299 0.000 0.810 273 V CB 0.722 32.352 31.823 -0.322 0.000 1.043 273 V HN 0.836 nan 8.190 nan 0.000 0.453 274 P HA -0.017 nan 4.420 nan 0.000 0.264 274 P C 0.178 177.289 177.300 -0.314 0.000 1.179 274 P CA 0.327 63.278 63.100 -0.249 0.000 0.763 274 P CB 0.460 32.099 31.700 -0.101 0.000 0.806 275 W N 2.032 123.273 121.300 -0.098 0.000 2.402 275 W HA -0.163 4.499 4.660 0.004 0.000 0.286 275 W C 2.238 178.658 176.519 -0.165 0.000 1.221 275 W CA 1.044 58.282 57.345 -0.178 0.000 1.257 275 W CB -0.937 28.505 29.460 -0.030 0.000 1.120 275 W HN 0.444 nan 8.180 nan 0.000 0.551 276 N N 1.621 120.404 118.700 0.138 0.000 2.272 276 N HA -0.184 4.563 4.740 0.011 0.000 0.185 276 N C 1.349 176.871 175.510 0.021 0.000 1.014 276 N CA 1.404 54.514 53.050 0.101 0.000 0.870 276 N CB -0.612 37.925 38.487 0.083 0.000 0.975 276 N HN 0.166 nan 8.380 nan 0.000 0.433 277 R N -0.685 119.781 120.500 -0.056 0.000 2.275 277 R HA 0.219 4.566 4.340 0.011 0.000 0.199 277 R C 1.525 177.747 176.300 -0.130 0.000 0.989 277 R CA 0.104 56.156 56.100 -0.081 0.000 1.016 277 R CB -0.020 30.219 30.300 -0.102 0.000 0.918 277 R HN 0.149 nan 8.270 nan 0.000 0.473 278 L N -1.109 119.967 121.223 -0.246 0.000 2.298 278 L HA 0.192 4.539 4.340 0.011 0.000 0.209 278 L C -0.121 176.560 176.870 -0.315 0.000 1.084 278 L CA 1.104 55.696 54.840 -0.414 0.000 0.816 278 L CB 0.089 41.684 42.059 -0.773 0.000 0.967 278 L HN -0.005 nan 8.230 nan 0.000 0.460 279 F N 0.896 120.896 119.950 0.082 0.000 2.389 279 F HA 0.378 4.910 4.527 0.009 0.000 0.327 279 F C -1.184 174.644 175.800 0.046 0.000 1.204 279 F CA -3.319 54.719 58.000 0.064 0.000 1.209 279 F CB -0.360 38.683 39.000 0.071 0.000 1.460 279 F HN -0.065 nan 8.300 nan 0.000 0.537 280 P HA -0.255 nan 4.420 nan 0.000 0.212 280 P C 0.113 177.478 177.300 0.109 0.000 1.128 280 P CA 1.659 64.825 63.100 0.109 0.000 0.961 280 P CB 0.032 31.781 31.700 0.081 0.000 0.782 281 N N 1.235 119.999 118.700 0.106 0.000 2.645 281 N HA 0.408 5.155 4.740 0.011 0.000 0.233 281 N C -1.009 174.553 175.510 0.086 0.000 1.058 281 N CA -0.480 52.621 53.050 0.085 0.000 0.942 281 N CB 0.902 39.430 38.487 0.068 0.000 1.210 281 N HN 0.166 nan 8.380 nan 0.000 0.512 282 A N 1.433 124.305 122.820 0.088 0.000 2.488 282 A HA 0.271 4.598 4.320 0.011 0.000 0.295 282 A C -0.939 176.674 177.584 0.048 0.000 1.045 282 A CA -0.869 51.202 52.037 0.057 0.000 0.703 282 A CB 1.269 20.320 19.000 0.085 0.000 1.271 282 A HN 0.524 nan 8.150 nan 0.000 0.400 283 D N 2.258 122.675 120.400 0.029 0.000 2.531 283 D HA 0.030 4.677 4.640 0.011 0.000 0.239 283 D C 1.659 177.971 176.300 0.019 0.000 1.144 283 D CA 1.110 55.139 54.000 0.049 0.000 0.869 283 D CB 0.928 41.799 40.800 0.118 0.000 1.160 283 D HN 0.596 nan 8.370 nan 0.000 0.484 284 S N 4.170 119.903 115.700 0.055 0.000 2.399 284 S HA -0.207 4.270 4.470 0.011 0.000 0.231 284 S C 1.556 176.192 174.600 0.059 0.000 1.022 284 S CA 0.835 59.070 58.200 0.059 0.000 0.983 284 S CB -0.134 63.107 63.200 0.068 0.000 0.803 284 S HN 0.575 nan 8.310 nan 0.000 0.480 285 K N 1.653 122.111 120.400 0.096 0.000 2.097 285 K HA 0.114 4.441 4.320 0.011 0.000 0.205 285 K C 2.553 179.154 176.600 0.001 0.000 1.050 285 K CA 1.079 57.475 56.287 0.183 0.000 0.938 285 K CB -0.518 32.166 32.500 0.307 0.000 0.718 285 K HN 0.509 nan 8.250 nan 0.000 0.442 286 A N 1.531 124.154 122.820 -0.328 0.000 1.930 286 A HA -0.122 4.205 4.320 0.011 0.000 0.217 286 A C 2.041 179.375 177.584 -0.417 0.000 1.175 286 A CA 1.077 52.627 52.037 -0.812 0.000 0.627 286 A CB -0.323 18.101 19.000 -0.959 0.000 0.815 286 A HN 0.069 nan 8.150 nan 0.000 0.443 287 L N 0.061 121.170 121.223 -0.190 0.000 2.093 287 L HA -0.142 4.205 4.340 0.011 0.000 0.208 287 L C 2.069 178.904 176.870 -0.059 0.000 1.085 287 L CA 2.236 57.029 54.840 -0.077 0.000 0.755 287 L CB -1.586 40.524 42.059 0.084 0.000 0.904 287 L HN 0.498 nan 8.230 nan 0.000 0.435 288 D N -0.236 120.158 120.400 -0.011 0.000 2.084 288 D HA -0.215 4.432 4.640 0.011 0.000 0.194 288 D C 2.476 178.734 176.300 -0.070 0.000 0.990 288 D CA 1.043 55.086 54.000 0.072 0.000 0.826 288 D CB 0.024 40.977 40.800 0.255 0.000 0.971 288 D HN 0.168 nan 8.370 nan 0.000 0.453 289 L N 0.210 121.192 121.223 -0.403 0.000 2.013 289 L HA -0.170 4.176 4.340 0.011 0.000 0.212 289 L C 2.533 179.213 176.870 -0.318 0.000 1.073 289 L CA 0.918 55.391 54.840 -0.611 0.000 0.753 289 L CB -0.350 41.257 42.059 -0.754 0.000 0.890 289 L HN 0.290 nan 8.230 nan 0.000 0.432 290 L N -0.247 120.772 121.223 -0.341 0.000 1.971 290 L HA -0.357 3.990 4.340 0.011 0.000 0.215 290 L C 2.189 178.886 176.870 -0.287 0.000 1.072 290 L CA 2.393 56.988 54.840 -0.408 0.000 0.758 290 L CB -0.465 41.218 42.059 -0.626 0.000 0.889 290 L HN 0.376 nan 8.230 nan 0.000 0.433 291 D N -0.303 120.013 120.400 -0.141 0.000 2.149 291 D HA -0.244 4.402 4.640 0.011 0.000 0.194 291 D C 2.152 178.518 176.300 0.111 0.000 1.001 291 D CA 1.619 55.698 54.000 0.131 0.000 0.849 291 D CB 0.111 41.050 40.800 0.231 0.000 0.939 291 D HN 0.245 nan 8.370 nan 0.000 0.449 292 K N -0.887 119.543 120.400 0.050 0.000 2.217 292 K HA 0.007 4.334 4.320 0.011 0.000 0.202 292 K C 2.140 178.774 176.600 0.058 0.000 1.051 292 K CA 0.680 57.011 56.287 0.074 0.000 0.952 292 K CB 0.025 32.569 32.500 0.074 0.000 0.736 292 K HN 0.274 nan 8.250 nan 0.000 0.453 293 M N 0.190 119.781 119.600 -0.015 0.000 2.287 293 M HA -0.004 4.482 4.480 0.011 0.000 0.266 293 M C 0.783 177.084 176.300 0.001 0.000 1.079 293 M CA 0.955 56.244 55.300 -0.018 0.000 1.146 293 M CB 0.272 32.811 32.600 -0.101 0.000 1.374 293 M HN 0.037 nan 8.290 nan 0.000 0.435 294 L N 2.103 123.299 121.223 -0.045 0.000 2.719 294 L HA 0.148 4.494 4.340 0.011 0.000 0.236 294 L C 0.407 177.474 176.870 0.327 0.000 1.285 294 L CA -0.528 54.281 54.840 -0.051 0.000 1.222 294 L CB -0.598 41.331 42.059 -0.217 0.000 1.493 294 L HN 0.202 nan 8.230 nan 0.000 0.415 295 T N -4.266 110.532 114.554 0.406 0.000 2.902 295 T HA 0.204 4.560 4.350 0.011 0.000 0.283 295 T C 0.743 175.737 174.700 0.490 0.000 1.009 295 T CA -0.602 61.748 62.100 0.416 0.000 1.051 295 T CB 1.659 70.692 68.868 0.275 0.000 0.999 295 T HN 0.182 nan 8.240 nan 0.000 0.474 296 F N 2.262 122.381 119.950 0.282 0.000 2.146 296 F HA 0.115 4.649 4.527 0.010 0.000 0.298 296 F C 1.194 177.024 175.800 0.049 0.000 1.096 296 F CA 0.782 58.870 58.000 0.146 0.000 1.275 296 F CB -0.019 39.047 39.000 0.111 0.000 1.008 296 F HN 0.600 nan 8.300 nan 0.000 0.480 297 N N 2.159 120.952 118.700 0.154 0.000 2.402 297 N HA 0.076 4.823 4.740 0.011 0.000 0.252 297 N C -1.759 173.718 175.510 -0.055 0.000 1.118 297 N CA -2.165 50.892 53.050 0.011 0.000 0.945 297 N CB 0.842 39.416 38.487 0.145 0.000 1.147 297 N HN 0.061 nan 8.380 nan 0.000 0.495 298 P HA -0.188 nan 4.420 nan 0.000 0.217 298 P C 0.565 177.832 177.300 -0.056 0.000 1.148 298 P CA 1.585 64.587 63.100 -0.165 0.000 0.828 298 P CB 0.178 31.701 31.700 -0.294 0.000 0.783 299 H N 0.578 119.660 119.070 0.021 0.000 2.353 299 H HA -0.014 4.549 4.556 0.011 0.000 0.300 299 H C 2.018 177.378 175.328 0.054 0.000 1.090 299 H CA 1.117 57.185 56.048 0.033 0.000 1.327 299 H CB -0.208 29.572 29.762 0.030 0.000 1.383 299 H HN 0.192 nan 8.280 nan 0.000 0.508 300 K N 0.893 121.404 120.400 0.186 0.000 2.439 300 K HA -0.004 4.323 4.320 0.011 0.000 0.197 300 K C 0.823 177.505 176.600 0.137 0.000 1.041 300 K CA -0.009 56.368 56.287 0.150 0.000 0.970 300 K CB 0.247 32.836 32.500 0.148 0.000 0.773 300 K HN 0.129 nan 8.250 nan 0.000 0.479 301 R N 1.936 122.517 120.500 0.135 0.000 2.623 301 R HA 0.092 4.439 4.340 0.011 0.000 0.271 301 R C 0.064 176.436 176.300 0.120 0.000 1.043 301 R CA -0.072 56.111 56.100 0.138 0.000 1.083 301 R CB 0.320 30.707 30.300 0.146 0.000 0.974 301 R HN 0.126 nan 8.270 nan 0.000 0.436 302 I N 2.865 123.502 120.570 0.111 0.000 2.754 302 I HA -0.021 4.156 4.170 0.011 0.000 0.285 302 I C -0.081 176.095 176.117 0.098 0.000 1.166 302 I CA 0.253 61.611 61.300 0.096 0.000 1.417 302 I CB 0.610 38.660 38.000 0.082 0.000 1.382 302 I HN 0.686 nan 8.210 nan 0.000 0.588 303 E N 4.450 124.706 120.200 0.094 0.000 2.250 303 E HA 0.147 4.504 4.350 0.011 0.000 0.265 303 E C 1.091 177.751 176.600 0.099 0.000 1.033 303 E CA -0.536 55.927 56.400 0.105 0.000 0.888 303 E CB 1.545 31.302 29.700 0.094 0.000 1.151 303 E HN 0.566 nan 8.360 nan 0.000 0.412 304 V N -0.454 119.532 119.914 0.120 0.000 2.282 304 V HA -0.285 3.841 4.120 0.011 0.000 0.249 304 V C 1.662 177.803 176.094 0.079 0.000 1.057 304 V CA 1.587 63.936 62.300 0.081 0.000 1.032 304 V CB -0.689 31.172 31.823 0.063 0.000 0.645 304 V HN 0.562 nan 8.190 nan 0.000 0.447 305 E N 0.783 121.040 120.200 0.094 0.000 2.049 305 E HA -0.305 4.052 4.350 0.011 0.000 0.198 305 E C 2.322 178.960 176.600 0.062 0.000 1.007 305 E CA 2.275 58.738 56.400 0.104 0.000 0.809 305 E CB -0.520 29.242 29.700 0.102 0.000 0.749 305 E HN 0.810 nan 8.360 nan 0.000 0.450 306 Q N 0.428 120.262 119.800 0.057 0.000 2.061 306 Q HA -0.126 4.221 4.340 0.011 0.000 0.204 306 Q C 2.265 178.288 176.000 0.037 0.000 0.984 306 Q CA 1.686 57.514 55.803 0.042 0.000 0.846 306 Q CB -0.313 28.465 28.738 0.067 0.000 0.902 306 Q HN 0.304 nan 8.270 nan 0.000 0.421 307 A N 1.020 123.870 122.820 0.051 0.000 1.873 307 A HA -0.214 4.113 4.320 0.011 0.000 0.218 307 A C 2.120 179.728 177.584 0.040 0.000 1.193 307 A CA 1.424 53.491 52.037 0.050 0.000 0.629 307 A CB -0.929 18.090 19.000 0.031 0.000 0.826 307 A HN 0.321 nan 8.150 nan 0.000 0.447 308 L N -0.938 120.294 121.223 0.015 0.000 2.043 308 L HA -0.230 4.116 4.340 0.011 0.000 0.212 308 L C 2.831 179.438 176.870 -0.440 0.000 1.075 308 L CA 1.258 56.105 54.840 0.011 0.000 0.752 308 L CB -0.362 41.816 42.059 0.198 0.000 0.891 308 L HN 0.452 nan 8.230 nan 0.000 0.432 309 A N -2.308 120.090 122.820 -0.702 0.000 2.238 309 A HA -0.082 4.245 4.320 0.011 0.000 0.208 309 A C 0.961 178.339 177.584 -0.344 0.000 1.177 309 A CA -0.049 51.382 52.037 -1.011 0.000 0.804 309 A CB -0.754 17.866 19.000 -0.633 0.000 0.823 309 A HN 0.356 nan 8.150 nan 0.000 0.482 310 H N 0.542 119.488 119.070 -0.208 0.000 2.897 310 H HA 0.073 4.634 4.556 0.008 0.000 0.347 310 H C -1.730 173.578 175.328 -0.034 0.000 1.068 310 H CA -1.135 54.873 56.048 -0.066 0.000 1.426 310 H CB 1.050 30.816 29.762 0.006 0.000 1.410 310 H HN 0.000 nan 8.280 nan 0.000 0.597 311 P HA -0.228 nan 4.420 nan 0.000 0.217 311 P C 1.155 178.541 177.300 0.143 0.000 1.148 311 P CA 1.362 64.432 63.100 -0.050 0.000 0.834 311 P CB -0.227 31.388 31.700 -0.142 0.000 0.783 312 Y N 0.258 120.730 120.300 0.286 0.000 2.256 312 Y HA -0.132 4.425 4.550 0.012 0.000 0.288 312 Y C 1.581 177.539 175.900 0.098 0.000 1.155 312 Y CA 1.398 59.600 58.100 0.169 0.000 1.203 312 Y CB -0.813 37.732 38.460 0.142 0.000 0.980 312 Y HN -0.122 nan 8.280 nan 0.000 0.530 313 L N -0.008 121.226 121.223 0.019 0.000 2.685 313 L HA 0.109 4.455 4.340 0.011 0.000 0.233 313 L C 1.627 178.467 176.870 -0.049 0.000 1.173 313 L CA 0.065 54.891 54.840 -0.024 0.000 0.961 313 L CB -0.203 41.956 42.059 0.167 0.000 1.217 313 L HN 0.011 nan 8.230 nan 0.000 0.478 314 E N 1.689 121.840 120.200 -0.082 0.000 2.187 314 E HA -0.288 4.069 4.350 0.011 0.000 0.199 314 E C 2.168 178.669 176.600 -0.165 0.000 1.004 314 E CA 1.701 58.056 56.400 -0.074 0.000 0.813 314 E CB 0.024 29.678 29.700 -0.077 0.000 0.736 314 E HN 0.672 nan 8.360 nan 0.000 0.468 315 Q N -1.702 117.885 119.800 -0.355 0.000 2.432 315 Q HA -0.107 4.240 4.340 0.011 0.000 0.205 315 Q C 0.917 176.477 176.000 -0.734 0.000 0.945 315 Q CA 0.915 56.388 55.803 -0.551 0.000 0.924 315 Q CB -0.011 28.290 28.738 -0.729 0.000 1.016 315 Q HN 0.358 nan 8.270 nan 0.000 0.503 316 Y N -1.226 118.825 120.300 -0.415 0.000 2.535 316 Y HA 0.164 4.720 4.550 0.010 0.000 0.266 316 Y C 0.181 175.755 175.900 -0.544 0.000 1.088 316 Y CA -1.062 56.624 58.100 -0.690 0.000 1.285 316 Y CB 0.090 37.750 38.460 -1.334 0.000 1.166 316 Y HN 0.079 nan 8.280 nan 0.000 0.525 317 Y N 3.065 123.219 120.300 -0.243 0.000 2.802 317 Y HA 0.154 4.712 4.550 0.013 0.000 0.333 317 Y C -0.351 175.552 175.900 0.005 0.000 1.244 317 Y CA -0.028 58.059 58.100 -0.021 0.000 1.558 317 Y CB -0.017 38.461 38.460 0.030 0.000 1.233 317 Y HN 0.133 nan 8.280 nan 0.000 0.547 318 D N 7.972 128.159 120.400 -0.356 0.000 2.474 318 D HA 0.241 4.888 4.640 0.011 0.000 0.234 318 D C -2.375 173.759 176.300 -0.278 0.000 1.323 318 D CA -1.618 52.180 54.000 -0.336 0.000 0.915 318 D CB 1.302 42.031 40.800 -0.119 0.000 1.487 318 D HN 0.206 nan 8.370 nan 0.000 0.524 319 P HA -0.216 nan 4.420 nan 0.000 0.218 319 P C 1.368 178.633 177.300 -0.059 0.000 1.154 319 P CA 1.709 64.695 63.100 -0.191 0.000 0.872 319 P CB 0.183 31.776 31.700 -0.179 0.000 0.790 320 S N -2.243 113.416 115.700 -0.068 0.000 2.507 320 S HA -0.114 4.363 4.470 0.011 0.000 0.235 320 S C 1.124 175.725 174.600 0.002 0.000 0.988 320 S CA 1.102 59.289 58.200 -0.022 0.000 0.944 320 S CB -0.699 62.484 63.200 -0.029 0.000 0.762 320 S HN 0.048 nan 8.310 nan 0.000 0.526 321 D N 1.167 121.572 120.400 0.009 0.000 2.891 321 D HA 0.276 4.923 4.640 0.011 0.000 0.312 321 D C -0.763 175.589 176.300 0.086 0.000 1.354 321 D CA -0.245 53.779 54.000 0.041 0.000 0.838 321 D CB 0.004 40.830 40.800 0.044 0.000 1.117 321 D HN 0.465 nan 8.370 nan 0.000 0.473 322 E N 1.342 121.598 120.200 0.093 0.000 3.428 322 E HA 0.167 4.524 4.350 0.011 0.000 0.286 322 E C -2.476 174.226 176.600 0.171 0.000 1.204 322 E CA -1.302 55.187 56.400 0.149 0.000 1.015 322 E CB 1.341 31.133 29.700 0.153 0.000 1.370 322 E HN 0.239 nan 8.360 nan 0.000 0.391 323 P HA 0.024 nan 4.420 nan 0.000 0.269 323 P C 0.001 177.503 177.300 0.337 0.000 1.211 323 P CA 0.180 63.423 63.100 0.238 0.000 0.781 323 P CB 0.921 32.766 31.700 0.241 0.000 0.877 324 I N -2.951 117.733 120.570 0.190 0.000 2.982 324 I HA 0.623 4.800 4.170 0.011 0.000 0.312 324 I C 1.395 177.338 176.117 -0.290 0.000 1.041 324 I CA -1.207 60.071 61.300 -0.037 0.000 1.053 324 I CB 1.265 39.229 38.000 -0.061 0.000 1.248 324 I HN 0.371 nan 8.210 nan 0.000 0.471 325 A N 2.108 124.422 122.820 -0.843 0.000 1.997 325 A HA -0.347 3.980 4.320 0.011 0.000 0.237 325 A C 1.729 179.195 177.584 -0.197 0.000 1.807 325 A CA 3.753 55.286 52.037 -0.841 0.000 0.863 325 A CB -1.164 17.571 19.000 -0.441 0.000 0.821 325 A HN 1.206 nan 8.150 nan 0.000 0.500 326 E N -4.308 115.851 120.200 -0.069 0.000 3.779 326 E HA -0.140 4.217 4.350 0.011 0.000 0.139 326 E C 0.310 176.943 176.600 0.056 0.000 0.744 326 E CA 0.982 57.403 56.400 0.035 0.000 2.913 326 E CB -1.579 28.182 29.700 0.101 0.000 1.337 326 E HN 1.704 nan 8.360 nan 0.000 0.719 327 A N 1.984 124.858 122.820 0.089 0.000 3.105 327 A HA 0.612 4.939 4.320 0.011 0.000 0.336 327 A C -2.662 175.046 177.584 0.207 0.000 1.042 327 A CA -0.914 51.207 52.037 0.141 0.000 0.851 327 A CB 0.716 19.816 19.000 0.166 0.000 1.068 327 A HN 0.092 nan 8.150 nan 0.000 0.477 328 P HA 0.643 nan 4.420 nan 0.000 0.274 328 P C -0.334 177.080 177.300 0.191 0.000 1.256 328 P CA -0.114 63.020 63.100 0.057 0.000 0.795 328 P CB 0.394 32.067 31.700 -0.044 0.000 1.038 329 F N -2.368 117.630 119.950 0.080 0.000 3.129 329 F HA 0.743 5.276 4.527 0.012 0.000 0.326 329 F C -1.035 174.788 175.800 0.037 0.000 1.202 329 F CA -1.120 56.929 58.000 0.082 0.000 0.929 329 F CB 1.298 40.384 39.000 0.144 0.000 1.473 329 F HN 0.280 nan 8.300 nan 0.000 0.512 330 K N 0.675 121.312 120.400 0.395 0.000 3.118 330 K HA 0.236 4.563 4.320 0.011 0.000 0.199 330 K C -1.510 175.155 176.600 0.107 0.000 1.379 330 K CA -0.433 55.921 56.287 0.111 0.000 0.742 330 K CB -0.655 31.851 32.500 0.009 0.000 1.201 330 K HN 0.685 nan 8.250 nan 0.000 0.499 331 F N -0.090 119.993 119.950 0.222 0.000 2.426 331 F HA 0.385 4.919 4.527 0.011 0.000 0.309 331 F C 1.149 176.983 175.800 0.057 0.000 1.246 331 F CA -0.223 57.834 58.000 0.095 0.000 1.229 331 F CB 0.507 39.526 39.000 0.032 0.000 1.255 331 F HN 0.191 nan 8.300 nan 0.000 0.558 332 D N 0.184 120.780 120.400 0.326 0.000 2.389 332 D HA -0.056 4.591 4.640 0.011 0.000 0.206 332 D C 2.014 178.460 176.300 0.244 0.000 1.055 332 D CA 0.297 54.405 54.000 0.181 0.000 0.856 332 D CB 0.001 40.869 40.800 0.114 0.000 0.957 332 D HN 0.662 nan 8.370 nan 0.000 0.509 333 M N 1.015 120.895 119.600 0.467 0.000 2.144 333 M HA -0.161 4.326 4.480 0.011 0.000 0.260 333 M C 0.040 176.507 176.300 0.279 0.000 1.067 333 M CA 1.067 56.551 55.300 0.306 0.000 1.095 333 M CB -0.571 32.126 32.600 0.161 0.000 1.365 333 M HN 0.080 nan 8.290 nan 0.000 0.406 334 E N 2.020 122.427 120.200 0.346 0.000 3.120 334 E HA -0.182 4.175 4.350 0.011 0.000 0.292 334 E C 0.070 176.728 176.600 0.097 0.000 0.914 334 E CA 0.379 56.868 56.400 0.148 0.000 0.988 334 E CB -0.172 29.478 29.700 -0.084 0.000 0.994 334 E HN 0.460 nan 8.360 nan 0.000 0.493 335 L N 2.649 123.937 121.223 0.108 0.000 3.634 335 L HA -0.275 4.072 4.340 0.011 0.000 0.647 335 L C -0.431 176.499 176.870 0.101 0.000 1.199 335 L CA 1.850 56.763 54.840 0.121 0.000 1.027 335 L CB -1.623 40.504 42.059 0.114 0.000 1.511 335 L HN 0.962 nan 8.230 nan 0.000 0.855 336 D N 1.261 121.723 120.400 0.104 0.000 3.584 336 D HA -0.325 4.321 4.640 0.011 0.000 0.153 336 D C 0.735 177.073 176.300 0.063 0.000 0.949 336 D CA 1.950 55.996 54.000 0.076 0.000 1.011 336 D CB -0.773 40.064 40.800 0.062 0.000 0.476 336 D HN 1.099 nan 8.370 nan 0.000 0.460 337 D N -0.606 119.822 120.400 0.047 0.000 2.737 337 D HA -0.080 4.567 4.640 0.011 0.000 0.238 337 D C -1.344 174.978 176.300 0.036 0.000 1.157 337 D CA 0.855 54.877 54.000 0.037 0.000 0.694 337 D CB -0.811 40.011 40.800 0.037 0.000 1.021 337 D HN 0.412 nan 8.370 nan 0.000 0.420 338 L N 1.339 122.582 121.223 0.032 0.000 2.905 338 L HA 0.390 4.737 4.340 0.011 0.000 0.260 338 L C -2.284 174.600 176.870 0.024 0.000 0.933 338 L CA -1.098 53.759 54.840 0.028 0.000 1.034 338 L CB 1.437 43.516 42.059 0.034 0.000 1.550 338 L HN -0.041 nan 8.230 nan 0.000 0.480 339 P HA 0.031 nan 4.420 nan 0.000 0.266 339 P C 0.316 177.631 177.300 0.024 0.000 1.195 339 P CA -0.166 62.942 63.100 0.015 0.000 0.768 339 P CB 0.792 32.496 31.700 0.007 0.000 0.838 340 K N 3.320 123.736 120.400 0.027 0.000 2.113 340 K HA -0.230 4.097 4.320 0.011 0.000 0.208 340 K C 1.201 177.837 176.600 0.060 0.000 1.047 340 K CA 2.001 58.318 56.287 0.050 0.000 0.928 340 K CB -0.243 32.281 32.500 0.041 0.000 0.716 340 K HN 0.306 nan 8.250 nan 0.000 0.446 341 E N 0.748 120.963 120.200 0.025 0.000 2.051 341 E HA -0.114 4.243 4.350 0.011 0.000 0.192 341 E C 2.124 178.730 176.600 0.009 0.000 0.991 341 E CA 1.334 57.737 56.400 0.005 0.000 0.799 341 E CB 0.025 29.714 29.700 -0.020 0.000 0.748 341 E HN 0.187 nan 8.360 nan 0.000 0.449 342 K N 0.315 120.722 120.400 0.012 0.000 2.097 342 K HA -0.082 4.245 4.320 0.011 0.000 0.206 342 K C 2.171 178.789 176.600 0.030 0.000 1.049 342 K CA 0.821 57.115 56.287 0.012 0.000 0.933 342 K CB -0.447 32.058 32.500 0.008 0.000 0.717 342 K HN 0.210 nan 8.250 nan 0.000 0.442 343 L N 0.885 122.136 121.223 0.048 0.000 2.042 343 L HA -0.211 4.136 4.340 0.011 0.000 0.210 343 L C 2.669 179.609 176.870 0.118 0.000 1.076 343 L CA 1.420 56.299 54.840 0.065 0.000 0.749 343 L CB -0.404 41.699 42.059 0.073 0.000 0.893 343 L HN 0.218 nan 8.230 nan 0.000 0.432 344 K N 0.413 120.909 120.400 0.160 0.000 2.032 344 K HA -0.238 4.089 4.320 0.011 0.000 0.209 344 K C 1.889 178.565 176.600 0.126 0.000 1.048 344 K CA 1.783 58.197 56.287 0.213 0.000 0.927 344 K CB -0.028 32.502 32.500 0.050 0.000 0.712 344 K HN 0.343 nan 8.250 nan 0.000 0.441 345 E N 0.608 120.840 120.200 0.052 0.000 2.033 345 E HA -0.237 4.120 4.350 0.011 0.000 0.199 345 E C 2.035 178.708 176.600 0.122 0.000 1.011 345 E CA 1.176 57.608 56.400 0.054 0.000 0.815 345 E CB -0.180 29.527 29.700 0.012 0.000 0.755 345 E HN 0.219 nan 8.360 nan 0.000 0.451 346 L N 1.157 122.424 121.223 0.073 0.000 2.079 346 L HA -0.192 4.154 4.340 0.011 0.000 0.210 346 L C 2.232 179.140 176.870 0.063 0.000 1.081 346 L CA 1.560 56.425 54.840 0.041 0.000 0.752 346 L CB -0.703 41.348 42.059 -0.012 0.000 0.896 346 L HN 0.240 nan 8.230 nan 0.000 0.433 347 I N -1.584 119.054 120.570 0.115 0.000 2.226 347 I HA -0.357 3.820 4.170 0.011 0.000 0.245 347 I C 2.427 178.644 176.117 0.166 0.000 1.100 347 I CA 1.082 62.463 61.300 0.135 0.000 1.374 347 I CB -0.377 37.756 38.000 0.222 0.000 1.057 347 I HN 0.140 nan 8.210 nan 0.000 0.413 348 F N 2.094 122.077 119.950 0.055 0.000 2.075 348 F HA -0.240 4.294 4.527 0.011 0.000 0.297 348 F C 2.432 178.245 175.800 0.022 0.000 1.113 348 F CA 1.878 59.900 58.000 0.036 0.000 1.218 348 F CB -0.291 38.708 39.000 -0.001 0.000 0.984 348 F HN 0.042 nan 8.300 nan 0.000 0.472 349 E N -0.359 119.893 120.200 0.086 0.000 2.085 349 E HA -0.288 4.068 4.350 0.011 0.000 0.194 349 E C 2.015 178.558 176.600 -0.095 0.000 0.994 349 E CA 1.430 57.809 56.400 -0.036 0.000 0.801 349 E CB -0.359 29.360 29.700 0.032 0.000 0.743 349 E HN 0.372 nan 8.360 nan 0.000 0.453 350 E N 0.400 120.570 120.200 -0.050 0.000 2.209 350 E HA -0.148 4.208 4.350 0.011 0.000 0.196 350 E C 1.787 178.369 176.600 -0.029 0.000 0.993 350 E CA 1.720 58.089 56.400 -0.052 0.000 0.819 350 E CB -0.057 29.617 29.700 -0.045 0.000 0.745 350 E HN 0.347 nan 8.360 nan 0.000 0.477 351 T N -3.532 110.994 114.554 -0.047 0.000 3.069 351 T HA 0.400 4.757 4.350 0.011 0.000 0.252 351 T C 1.774 176.445 174.700 -0.049 0.000 1.053 351 T CA 0.291 62.408 62.100 0.028 0.000 0.964 351 T CB 0.281 69.165 68.868 0.026 0.000 1.005 351 T HN 0.150 nan 8.240 nan 0.000 0.532 352 A N 3.634 126.329 122.820 -0.209 0.000 1.958 352 A HA -0.206 4.121 4.320 0.011 0.000 0.221 352 A C 2.505 179.989 177.584 -0.167 0.000 1.178 352 A CA 1.679 53.563 52.037 -0.254 0.000 0.642 352 A CB -0.689 18.160 19.000 -0.251 0.000 0.816 352 A HN 0.653 nan 8.150 nan 0.000 0.453 353 R N -1.589 118.792 120.500 -0.198 0.000 2.293 353 R HA -0.063 4.284 4.340 0.011 0.000 0.219 353 R C 0.840 176.881 176.300 -0.433 0.000 1.091 353 R CA 1.437 57.340 56.100 -0.329 0.000 1.004 353 R CB -0.705 29.321 30.300 -0.457 0.000 0.865 353 R HN 0.489 nan 8.270 nan 0.000 0.469 354 F N 0.767 120.677 119.950 -0.067 0.000 2.749 354 F HA 0.264 4.798 4.527 0.011 0.000 0.300 354 F C 0.578 176.355 175.800 -0.038 0.000 1.103 354 F CA -0.229 57.746 58.000 -0.041 0.000 1.342 354 F CB 0.172 39.155 39.000 -0.028 0.000 1.098 354 F HN -0.055 nan 8.300 nan 0.000 0.586 355 Q N 0.826 120.666 119.800 0.066 0.000 2.261 355 Q HA 0.285 4.632 4.340 0.011 0.000 0.252 355 Q C -2.253 173.746 176.000 -0.001 0.000 0.915 355 Q CA -2.148 53.673 55.803 0.029 0.000 0.915 355 Q CB 0.431 29.160 28.738 -0.015 0.000 1.204 355 Q HN -0.136 nan 8.270 nan 0.000 0.421 356 P HA 0.096 nan 4.420 nan 0.000 0.247 356 P C -0.477 176.813 177.300 -0.016 0.000 1.141 356 P CA 0.991 64.088 63.100 -0.004 0.000 0.858 356 P CB -0.131 31.569 31.700 0.001 0.000 0.804 357 G N 0.000 108.783 108.800 -0.029 0.000 5.446 357 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 357 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 357 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 357 G HN 0.000 nan 8.290 nan 0.000 0.925