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 2fq9_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPDSVDWREK GCVTEVKYQG ScGACWAFSA VGALEAQLKL KTGKLVSLSA DATA SEQUENCE QNLVDcSYGN KGcNGGFMTT XXXAFQYIID NKGIDSDASY PYKAMDQKcQ DATA SEQUENCE YDSKYRAATC SKYTELPYGR EDVLKEAVAN KVGVDARHPS FFXXXXLYRS DATA SEQUENCE GVYYENVNHG VXXXXXXLVV GYGDNSWXXX XXXXXXXGHN FGEEGYIRMA DATA SEQUENCE RNKSFPSXXX XXXXYPEIXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXTXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX GXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXPXXXXX XXXXXXXXXX XXXLXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXEXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX PXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXSXXXXX XXXXXXXXXX XXXNXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXNXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXKXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX VXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXcXXXXX XXXXXXXXXX XXXGXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXHXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX 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DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXQXXXXX XXXXXXXXXX XXXEXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXYXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXIXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXWXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXAXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXLXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXVXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXK 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.905 176.870 0.059 0.000 1.165 1 L CA 0.000 54.870 54.840 0.050 0.000 0.813 1 L CB 0.000 42.093 42.059 0.057 0.000 0.961 2 P HA 0.169 nan 4.420 nan 0.000 0.268 2 P C -0.243 177.128 177.300 0.118 0.000 1.205 2 P CA -0.318 62.809 63.100 0.045 0.000 0.771 2 P CB 0.651 32.334 31.700 -0.027 0.000 0.858 3 D N -0.486 119.943 120.400 0.048 0.000 2.219 3 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 3 D C 0.489 176.853 176.300 0.107 0.000 0.970 3 D CA 1.210 55.248 54.000 0.063 0.000 0.851 3 D CB 0.062 40.858 40.800 -0.006 0.000 0.943 3 D HN 0.469 nan 8.370 nan 0.000 0.488 4 S N -1.116 114.544 115.700 -0.067 0.000 2.556 4 S HA 0.664 5.134 4.470 -0.000 0.000 0.271 4 S C -0.882 173.369 174.600 -0.581 0.000 1.135 4 S CA -0.878 57.126 58.200 -0.327 0.000 0.858 4 S CB 2.653 65.734 63.200 -0.199 0.000 1.114 4 S HN -0.177 nan 8.310 nan 0.000 0.468 5 V N 1.467 120.839 119.914 -0.905 0.000 2.888 5 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 5 V C -1.602 174.196 176.094 -0.493 0.000 1.114 5 V CA -0.507 61.343 62.300 -0.750 0.000 0.940 5 V CB 2.155 33.436 31.823 -0.904 0.000 1.021 5 V HN 1.059 nan 8.190 nan 0.000 0.426 6 D N 1.886 122.031 120.400 -0.425 0.000 2.319 6 D HA 0.240 4.880 4.640 -0.000 0.000 0.237 6 D C -0.019 176.151 176.300 -0.217 0.000 1.353 6 D CA -0.426 53.448 54.000 -0.211 0.000 0.992 6 D CB 0.973 41.692 40.800 -0.135 0.000 1.368 6 D HN 0.499 nan 8.370 nan 0.000 0.564 7 W N 2.423 123.714 121.300 -0.016 0.000 2.538 7 W HA 0.017 4.677 4.660 -0.000 0.000 0.254 7 W C 2.131 178.656 176.519 0.010 0.000 1.249 7 W CA 0.097 57.444 57.345 0.004 0.000 1.253 7 W CB 0.197 29.676 29.460 0.032 0.000 1.130 7 W HN 0.281 nan 8.180 nan 0.000 0.618 8 R N 0.310 120.906 120.500 0.159 0.000 2.115 8 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 8 R C 1.639 177.970 176.300 0.051 0.000 1.111 8 R CA 1.348 57.507 56.100 0.098 0.000 0.976 8 R CB -0.363 29.940 30.300 0.006 0.000 0.870 8 R HN 0.349 nan 8.270 nan 0.000 0.445 9 E N 0.536 120.734 120.200 -0.003 0.000 2.268 9 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 9 E C 1.004 177.600 176.600 -0.006 0.000 0.995 9 E CA 0.868 57.249 56.400 -0.031 0.000 0.836 9 E CB 0.153 29.800 29.700 -0.088 0.000 0.763 9 E HN 0.118 nan 8.360 nan 0.000 0.491 10 K N -0.392 120.032 120.400 0.040 0.000 2.387 10 K HA 0.138 4.457 4.320 -0.000 0.000 0.198 10 K C 0.698 177.381 176.600 0.139 0.000 1.022 10 K CA 0.463 56.807 56.287 0.094 0.000 1.128 10 K CB 0.763 33.371 32.500 0.180 0.000 0.853 10 K HN 0.163 nan 8.250 nan 0.000 0.523 11 G N 0.248 109.119 108.800 0.119 0.000 2.249 11 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.273 11 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.273 11 G C 0.626 175.605 174.900 0.131 0.000 1.036 11 G CA 0.470 45.635 45.100 0.108 0.000 0.824 11 G HN 0.432 nan 8.290 nan 0.000 0.504 12 C N -0.287 119.125 119.300 0.187 0.000 2.855 12 C HA 0.522 4.981 4.460 -0.000 0.000 0.279 12 C C 1.014 176.080 174.990 0.126 0.000 1.270 12 C CA -0.115 58.996 59.018 0.155 0.000 1.702 12 C CB -0.548 27.310 27.740 0.197 0.000 1.949 12 C HN 0.426 nan 8.230 nan 0.000 0.618 13 V N 1.710 121.714 119.914 0.150 0.000 2.531 13 V HA 0.422 4.542 4.120 -0.000 0.000 0.301 13 V C 0.522 176.698 176.094 0.137 0.000 1.034 13 V CA -0.274 62.119 62.300 0.155 0.000 0.865 13 V CB 1.776 33.733 31.823 0.224 0.000 0.995 13 V HN 0.451 nan 8.190 nan 0.000 0.424 14 T N 1.331 115.954 114.554 0.114 0.000 2.754 14 T HA 0.377 4.727 4.350 -0.000 0.000 0.286 14 T C 0.152 174.921 174.700 0.115 0.000 0.997 14 T CA -0.671 61.489 62.100 0.100 0.000 0.982 14 T CB 0.759 69.675 68.868 0.080 0.000 1.027 14 T HN 0.561 nan 8.240 nan 0.000 0.529 15 E N 0.442 120.701 120.200 0.098 0.000 2.437 15 E HA 0.134 4.484 4.350 -0.000 0.000 0.263 15 E C 0.013 176.657 176.600 0.075 0.000 1.030 15 E CA -0.109 56.353 56.400 0.103 0.000 0.934 15 E CB 0.603 30.355 29.700 0.087 0.000 0.943 15 E HN 0.480 nan 8.360 nan 0.000 0.444 16 V N 4.078 124.036 119.914 0.073 0.000 2.655 16 V HA -0.043 4.077 4.120 -0.000 0.000 0.300 16 V C 0.779 176.855 176.094 -0.030 0.000 1.044 16 V CA 0.330 62.618 62.300 -0.019 0.000 1.095 16 V CB 0.464 32.280 31.823 -0.011 0.000 0.952 16 V HN 0.420 nan 8.190 nan 0.000 0.485 17 K N 3.351 123.652 120.400 -0.165 0.000 2.139 17 K HA 0.428 4.748 4.320 -0.000 0.000 0.243 17 K C -0.919 175.502 176.600 -0.298 0.000 0.983 17 K CA -0.684 55.447 56.287 -0.260 0.000 0.890 17 K CB 1.644 33.837 32.500 -0.511 0.000 1.090 17 K HN 0.641 nan 8.250 nan 0.000 0.445 18 Y N 2.015 122.098 120.300 -0.362 0.000 2.376 18 Y HA 0.059 4.609 4.550 -0.000 0.000 0.326 18 Y C 1.335 177.111 175.900 -0.206 0.000 0.970 18 Y CA -0.239 57.735 58.100 -0.210 0.000 1.248 18 Y CB 1.070 39.503 38.460 -0.045 0.000 1.117 18 Y HN 0.599 nan 8.280 nan 0.000 0.476 19 Q N 4.435 123.896 119.800 -0.564 0.000 2.369 19 Q HA 0.245 4.584 4.340 -0.000 0.000 0.206 19 Q C 1.153 177.150 176.000 -0.005 0.000 0.963 19 Q CA 0.763 56.459 55.803 -0.178 0.000 0.894 19 Q CB 0.187 28.905 28.738 -0.033 0.000 0.965 19 Q HN 0.928 nan 8.270 nan 0.000 0.475 20 G N 1.134 109.556 108.800 -0.629 0.000 2.552 20 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.265 20 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.265 20 G C 0.239 175.032 174.900 -0.179 0.000 1.234 20 G CA 0.139 45.013 45.100 -0.378 0.000 0.944 20 G HN 0.340 nan 8.290 nan 0.000 0.568 21 S N -0.411 115.259 115.700 -0.050 0.000 2.710 21 S HA 0.303 4.773 4.470 -0.000 0.000 0.224 21 S C 0.582 175.183 174.600 0.002 0.000 0.948 21 S CA 0.638 58.812 58.200 -0.043 0.000 0.949 21 S CB -0.539 62.644 63.200 -0.029 0.000 0.778 21 S HN 1.081 nan 8.310 nan 0.000 0.498 22 c N 1.878 120.511 118.600 0.056 0.000 2.303 22 c HA 0.711 5.281 4.570 -0.000 0.000 0.326 22 c C 1.264 175.448 174.090 0.156 0.000 1.285 22 c CA -0.873 55.518 56.329 0.104 0.000 1.675 22 c CB -0.308 42.278 42.510 0.126 0.000 2.289 22 c HN 0.475 nan 8.230 nan 0.000 0.512 23 G N 4.593 113.480 108.800 0.146 0.000 3.197 23 G HA2 0.425 4.385 3.960 -0.000 0.000 0.257 23 G HA3 0.425 4.385 3.960 -0.000 0.000 0.257 23 G C 0.715 175.773 174.900 0.264 0.000 0.835 23 G CA 0.444 45.660 45.100 0.193 0.000 2.001 23 G HN 1.345 nan 8.290 nan 0.000 0.625 24 A N 0.379 123.308 122.820 0.182 0.000 2.507 24 A HA 0.229 4.549 4.320 -0.000 0.000 0.270 24 A C 2.182 179.634 177.584 -0.220 0.000 1.318 24 A CA 0.498 52.452 52.037 -0.138 0.000 0.924 24 A CB -0.814 18.121 19.000 -0.109 0.000 1.061 24 A HN 0.954 nan 8.150 nan 0.000 0.516 25 C N -0.940 118.397 119.300 0.062 0.000 2.401 25 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 25 C C 2.512 177.421 174.990 -0.135 0.000 1.233 25 C CA 1.016 60.036 59.018 0.004 0.000 1.753 25 C CB -1.899 25.808 27.740 -0.056 0.000 2.029 25 C HN 0.862 nan 8.230 nan 0.000 0.478 26 W N 2.526 123.739 121.300 -0.145 0.000 2.342 26 W HA 0.017 4.677 4.660 -0.000 0.000 0.297 26 W C 2.244 178.619 176.519 -0.240 0.000 1.213 26 W CA 1.456 58.675 57.345 -0.210 0.000 1.251 26 W CB -1.599 27.721 29.460 -0.233 0.000 1.136 26 W HN 0.495 nan 8.180 nan 0.000 0.526 27 A N 0.805 122.861 122.820 -1.273 0.000 1.898 27 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 27 A C 1.936 179.065 177.584 -0.758 0.000 1.181 27 A CA 1.398 52.692 52.037 -1.240 0.000 0.620 27 A CB -1.403 16.601 19.000 -1.660 0.000 0.819 27 A HN 0.230 nan 8.150 nan 0.000 0.442 28 F N -0.102 119.543 119.950 -0.508 0.000 2.186 28 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 28 F C 2.968 178.614 175.800 -0.257 0.000 1.090 28 F CA 1.407 59.192 58.000 -0.358 0.000 1.307 28 F CB -0.201 38.585 39.000 -0.356 0.000 1.019 28 F HN 0.277 nan 8.300 nan 0.000 0.489 29 S N 0.080 115.726 115.700 -0.090 0.000 2.356 29 S HA -0.205 4.265 4.470 -0.000 0.000 0.223 29 S C 2.303 176.878 174.600 -0.042 0.000 1.032 29 S CA 1.247 59.402 58.200 -0.076 0.000 1.005 29 S CB -0.549 62.588 63.200 -0.104 0.000 0.867 29 S HN 0.299 nan 8.310 nan 0.000 0.449 30 A N 1.385 124.117 122.820 -0.146 0.000 1.877 30 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 30 A C 2.477 180.109 177.584 0.081 0.000 1.186 30 A CA 2.131 54.081 52.037 -0.145 0.000 0.620 30 A CB -1.353 17.371 19.000 -0.460 0.000 0.822 30 A HN 0.985 nan 8.150 nan 0.000 0.443 31 V N -1.640 118.242 119.914 -0.054 0.000 2.407 31 V HA -0.043 4.077 4.120 -0.000 0.000 0.248 31 V C 2.362 178.481 176.094 0.041 0.000 1.055 31 V CA 2.005 64.299 62.300 -0.010 0.000 1.049 31 V CB -1.845 29.916 31.823 -0.103 0.000 0.662 31 V HN 0.423 nan 8.190 nan 0.000 0.455 32 G N 0.146 108.969 108.800 0.039 0.000 2.418 32 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 32 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 32 G C 1.737 176.670 174.900 0.056 0.000 1.158 32 G CA 1.344 46.474 45.100 0.050 0.000 0.771 32 G HN 0.885 nan 8.290 nan 0.000 0.545 33 A N 0.269 123.149 122.820 0.101 0.000 1.902 33 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 33 A C 2.339 179.945 177.584 0.036 0.000 1.181 33 A CA 1.617 53.709 52.037 0.090 0.000 0.623 33 A CB -0.427 18.709 19.000 0.227 0.000 0.818 33 A HN 0.403 nan 8.150 nan 0.000 0.443 34 L N 0.080 121.356 121.223 0.088 0.000 2.141 34 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 34 L C 2.102 178.979 176.870 0.012 0.000 1.094 34 L CA 2.068 56.930 54.840 0.036 0.000 0.763 34 L CB -0.618 41.495 42.059 0.090 0.000 0.908 34 L HN 0.511 nan 8.230 nan 0.000 0.437 35 E N -0.571 119.644 120.200 0.024 0.000 2.085 35 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 35 E C 2.197 178.794 176.600 -0.006 0.000 0.994 35 E CA 1.228 57.640 56.400 0.019 0.000 0.801 35 E CB -0.281 29.440 29.700 0.035 0.000 0.743 35 E HN 0.642 nan 8.360 nan 0.000 0.453 36 A N 1.071 123.865 122.820 -0.044 0.000 1.873 36 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 36 A C 2.107 179.616 177.584 -0.126 0.000 1.186 36 A CA 1.150 53.119 52.037 -0.113 0.000 0.616 36 A CB -0.289 18.559 19.000 -0.253 0.000 0.823 36 A HN 0.096 nan 8.150 nan 0.000 0.442 37 Q N -0.800 118.933 119.800 -0.112 0.000 2.124 37 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 37 Q C 2.081 178.057 176.000 -0.040 0.000 0.977 37 Q CA 1.383 57.135 55.803 -0.086 0.000 0.850 37 Q CB -0.737 27.961 28.738 -0.068 0.000 0.901 37 Q HN 0.590 nan 8.270 nan 0.000 0.429 38 L N 1.316 122.527 121.223 -0.020 0.000 2.046 38 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 38 L C 2.253 179.129 176.870 0.010 0.000 1.077 38 L CA 1.923 56.765 54.840 0.003 0.000 0.747 38 L CB -0.515 41.554 42.059 0.017 0.000 0.896 38 L HN 0.022 nan 8.230 nan 0.000 0.432 39 K N -0.223 120.182 120.400 0.008 0.000 2.026 39 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 39 K C 1.975 178.592 176.600 0.028 0.000 1.048 39 K CA 1.878 58.180 56.287 0.026 0.000 0.929 39 K CB -0.633 31.889 32.500 0.037 0.000 0.713 39 K HN 0.436 nan 8.250 nan 0.000 0.439 40 L N 0.131 121.359 121.223 0.009 0.000 2.083 40 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 40 L C 2.820 179.703 176.870 0.022 0.000 1.083 40 L CA 1.964 56.816 54.840 0.021 0.000 0.752 40 L CB -0.704 41.345 42.059 -0.016 0.000 0.899 40 L HN 0.352 nan 8.230 nan 0.000 0.433 41 K N -0.167 120.240 120.400 0.012 0.000 2.098 41 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 41 K C 1.984 178.596 176.600 0.021 0.000 1.051 41 K CA 1.526 57.822 56.287 0.015 0.000 0.957 41 K CB -1.063 31.442 32.500 0.008 0.000 0.738 41 K HN 0.516 nan 8.250 nan 0.000 0.447 42 T N -5.291 109.276 114.554 0.023 0.000 3.001 42 T HA 0.379 4.729 4.350 -0.000 0.000 0.251 42 T C 1.738 176.456 174.700 0.029 0.000 1.040 42 T CA 1.204 63.319 62.100 0.026 0.000 0.985 42 T CB 0.524 69.409 68.868 0.027 0.000 1.011 42 T HN 1.351 nan 8.240 nan 0.000 0.509 43 G N 1.580 110.400 108.800 0.033 0.000 2.179 43 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 43 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 43 G C -0.107 174.816 174.900 0.038 0.000 0.977 43 G CA 0.215 45.338 45.100 0.038 0.000 0.641 43 G HN 0.676 nan 8.290 nan 0.000 0.533 44 K N -0.212 120.210 120.400 0.037 0.000 2.206 44 K HA 0.635 4.955 4.320 -0.000 0.000 0.264 44 K C -0.748 175.877 176.600 0.041 0.000 0.967 44 K CA -1.008 55.302 56.287 0.038 0.000 0.844 44 K CB 2.258 34.780 32.500 0.036 0.000 1.099 44 K HN 0.083 nan 8.250 nan 0.000 0.441 45 L N 4.284 125.534 121.223 0.045 0.000 2.255 45 L HA 0.320 4.660 4.340 -0.000 0.000 0.289 45 L C -1.265 175.634 176.870 0.048 0.000 1.046 45 L CA -0.322 54.548 54.840 0.049 0.000 0.816 45 L CB 1.137 43.230 42.059 0.057 0.000 1.197 45 L HN 0.328 nan 8.230 nan 0.000 0.427 46 V N 3.814 123.756 119.914 0.047 0.000 2.577 46 V HA 0.441 4.561 4.120 -0.000 0.000 0.303 46 V C 0.137 176.261 176.094 0.050 0.000 1.042 46 V CA -0.705 61.624 62.300 0.049 0.000 0.872 46 V CB 1.916 33.768 31.823 0.048 0.000 0.998 46 V HN 0.761 nan 8.190 nan 0.000 0.423 47 S N 5.126 120.858 115.700 0.053 0.000 2.531 47 S HA 0.549 5.019 4.470 -0.000 0.000 0.279 47 S C -0.134 174.494 174.600 0.047 0.000 1.305 47 S CA -0.268 57.965 58.200 0.054 0.000 1.058 47 S CB 0.256 63.494 63.200 0.063 0.000 0.899 47 S HN 0.462 nan 8.310 nan 0.000 0.493 48 L N 1.900 123.143 121.223 0.032 0.000 2.375 48 L HA 0.446 4.786 4.340 -0.000 0.000 0.268 48 L C 0.769 177.622 176.870 -0.028 0.000 1.058 48 L CA -0.668 54.183 54.840 0.019 0.000 0.803 48 L CB 1.193 43.264 42.059 0.019 0.000 1.212 48 L HN 0.496 nan 8.230 nan 0.000 0.451 49 S N 0.596 116.273 115.700 -0.038 0.000 2.423 49 S HA 0.243 4.713 4.470 -0.000 0.000 0.302 49 S C 0.942 175.367 174.600 -0.291 0.000 1.143 49 S CA -0.131 57.993 58.200 -0.126 0.000 1.080 49 S CB 0.694 63.825 63.200 -0.114 0.000 1.081 49 S HN 0.677 nan 8.310 nan 0.000 0.522 50 A N 4.522 127.098 122.820 -0.408 0.000 1.969 50 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 50 A C 2.054 179.306 177.584 -0.554 0.000 1.169 50 A CA 1.364 52.974 52.037 -0.712 0.000 0.635 50 A CB -0.621 17.487 19.000 -1.487 0.000 0.810 50 A HN 0.755 nan 8.150 nan 0.000 0.445 51 Q N 0.621 120.222 119.800 -0.331 0.000 2.124 51 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 51 Q C 1.789 177.420 176.000 -0.615 0.000 0.977 51 Q CA 2.142 57.769 55.803 -0.294 0.000 0.850 51 Q CB -0.664 28.006 28.738 -0.114 0.000 0.901 51 Q HN 0.816 nan 8.270 nan 0.000 0.429 52 N N -1.205 116.940 118.700 -0.926 0.000 2.094 52 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 52 N C 1.558 176.795 175.510 -0.455 0.000 1.023 52 N CA 1.259 53.787 53.050 -0.870 0.000 0.857 52 N CB -0.076 38.132 38.487 -0.464 0.000 1.013 52 N HN 0.282 nan 8.380 nan 0.000 0.426 53 L N 0.067 121.027 121.223 -0.439 0.000 2.056 53 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 53 L C 2.347 179.043 176.870 -0.289 0.000 1.078 53 L CA 0.579 55.161 54.840 -0.431 0.000 0.749 53 L CB -0.418 41.348 42.059 -0.488 0.000 0.901 53 L HN 0.101 nan 8.230 nan 0.000 0.433 54 V N 0.088 119.806 119.914 -0.325 0.000 2.332 54 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 54 V C 1.972 178.055 176.094 -0.017 0.000 1.055 54 V CA 2.031 64.278 62.300 -0.090 0.000 1.038 54 V CB -0.488 31.262 31.823 -0.122 0.000 0.651 54 V HN 0.464 nan 8.190 nan 0.000 0.450 55 D N -1.302 119.049 120.400 -0.081 0.000 2.249 55 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 55 D C 1.864 178.151 176.300 -0.021 0.000 0.962 55 D CA 1.285 55.285 54.000 0.000 0.000 0.860 55 D CB -0.026 40.841 40.800 0.112 0.000 0.955 55 D HN 0.513 nan 8.370 nan 0.000 0.505 56 c N -0.638 117.865 118.600 -0.162 0.000 2.800 56 c HA 0.240 4.810 4.570 -0.000 0.000 0.379 56 c C 1.284 175.064 174.090 -0.517 0.000 1.304 56 c CA -0.580 55.594 56.329 -0.257 0.000 1.960 56 c CB 0.080 42.452 42.510 -0.231 0.000 2.599 56 c HN 0.098 nan 8.230 nan 0.000 0.578 57 S N -0.839 114.421 115.700 -0.733 0.000 2.562 57 S HA 0.486 4.956 4.470 -0.000 0.000 0.275 57 S C -0.370 174.176 174.600 -0.090 0.000 1.281 57 S CA 0.109 57.943 58.200 -0.610 0.000 1.045 57 S CB -0.019 62.824 63.200 -0.595 0.000 0.962 57 S HN 0.598 nan 8.310 nan 0.000 0.503 58 Y N 1.264 121.554 120.300 -0.016 0.000 4.961 58 Y HA -0.174 4.376 4.550 -0.000 0.000 0.266 58 Y C 1.250 177.133 175.900 -0.029 0.000 0.900 58 Y CA 0.725 58.813 58.100 -0.020 0.000 1.863 58 Y CB -1.651 36.803 38.460 -0.010 0.000 1.315 58 Y HN 1.221 nan 8.280 nan 0.000 0.574 59 G N 0.137 108.957 108.800 0.033 0.000 2.168 59 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 59 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 59 G C -0.014 174.883 174.900 -0.006 0.000 0.997 59 G CA 0.439 45.572 45.100 0.055 0.000 0.708 59 G HN 0.433 nan 8.290 nan 0.000 0.520 60 N N -0.220 118.404 118.700 -0.126 0.000 2.477 60 N HA 0.575 5.315 4.740 -0.000 0.000 0.284 60 N C 0.603 175.939 175.510 -0.289 0.000 1.182 60 N CA -0.417 52.385 53.050 -0.413 0.000 0.949 60 N CB 1.054 39.125 38.487 -0.693 0.000 1.204 60 N HN 0.254 nan 8.380 nan 0.000 0.526 61 K N 0.363 120.554 120.400 -0.349 0.000 2.792 61 K HA 0.256 4.576 4.320 -0.000 0.000 0.207 61 K C 0.803 177.385 176.600 -0.029 0.000 1.103 61 K CA -0.334 55.859 56.287 -0.157 0.000 1.048 61 K CB 0.525 32.930 32.500 -0.157 0.000 0.777 61 K HN 0.803 nan 8.250 nan 0.000 0.468 62 G N 1.364 110.220 108.800 0.093 0.000 2.660 62 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.321 62 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.321 62 G C 1.036 176.127 174.900 0.317 0.000 1.246 62 G CA 0.618 45.889 45.100 0.284 0.000 1.000 62 G HN 0.404 nan 8.290 nan 0.000 0.550 63 c N 1.704 120.404 118.600 0.166 0.000 2.485 63 c HA 0.180 4.750 4.570 -0.000 0.000 0.283 63 c C 1.863 176.023 174.090 0.117 0.000 1.478 63 c CA 0.879 57.294 56.329 0.144 0.000 1.741 63 c CB -1.466 41.088 42.510 0.072 0.000 1.675 63 c HN 0.535 nan 8.230 nan 0.000 0.573 64 N N 0.466 119.216 118.700 0.083 0.000 2.234 64 N HA 0.283 5.023 4.740 -0.000 0.000 0.227 64 N C 0.515 175.998 175.510 -0.044 0.000 1.151 64 N CA 0.692 53.751 53.050 0.015 0.000 0.865 64 N CB 0.865 39.339 38.487 -0.023 0.000 1.066 64 N HN 0.589 nan 8.380 nan 0.000 0.515 65 G N -0.884 107.918 108.800 0.004 0.000 2.539 65 G HA2 0.288 4.248 3.960 -0.000 0.000 0.686 65 G HA3 0.288 4.248 3.960 -0.000 0.000 0.686 65 G C -0.567 173.795 174.900 -0.898 0.000 1.258 65 G CA -0.599 44.359 45.100 -0.236 0.000 0.846 65 G HN 0.423 nan 8.290 nan 0.000 0.647 66 G N -1.252 106.662 108.800 -1.476 0.000 2.488 66 G HA2 0.745 4.705 3.960 -0.000 0.000 0.301 66 G HA3 0.745 4.705 3.960 -0.000 0.000 0.301 66 G C -1.468 172.658 174.900 -1.290 0.000 1.339 66 G CA -0.652 43.234 45.100 -2.022 0.000 0.803 66 G HN 1.040 nan 8.290 nan 0.000 0.482 67 F N 0.100 119.645 119.950 -0.674 0.000 2.469 67 F HA 0.507 5.034 4.527 -0.000 0.000 0.332 67 F C 1.458 177.131 175.800 -0.211 0.000 1.103 67 F CA -0.896 56.908 58.000 -0.327 0.000 0.979 67 F CB 2.352 41.179 39.000 -0.288 0.000 1.137 67 F HN 0.285 nan 8.300 nan 0.000 0.463 68 M N 0.504 120.091 119.600 -0.021 0.000 2.200 68 M HA -0.106 4.374 4.480 -0.000 0.000 0.265 68 M C 2.274 178.164 176.300 -0.685 0.000 1.066 68 M CA 1.738 56.837 55.300 -0.336 0.000 1.127 68 M CB -0.715 31.705 32.600 -0.300 0.000 1.379 68 M HN 0.787 nan 8.290 nan 0.000 0.420 69 T N -2.286 112.053 114.554 -0.358 0.000 2.746 69 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 69 T C 1.315 175.709 174.700 -0.509 0.000 1.039 69 T CA 1.244 63.045 62.100 -0.499 0.000 1.142 69 T CB -1.459 67.227 68.868 -0.303 0.000 0.866 69 T HN 0.524 nan 8.240 nan 0.000 0.444 75 F N 1.402 121.273 119.950 -0.131 0.000 2.134 75 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 75 F C 2.507 178.274 175.800 -0.055 0.000 1.097 75 F CA 1.927 59.849 58.000 -0.131 0.000 1.264 75 F CB -0.702 38.138 39.000 -0.266 0.000 1.001 75 F HN 0.385 nan 8.300 nan 0.000 0.479 76 Q N -0.429 119.450 119.800 0.131 0.000 2.124 76 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 76 Q C 2.127 178.197 176.000 0.118 0.000 0.977 76 Q CA 1.628 57.577 55.803 0.243 0.000 0.850 76 Q CB -0.889 28.063 28.738 0.357 0.000 0.901 76 Q HN 0.550 nan 8.270 nan 0.000 0.429 77 Y N -0.022 120.108 120.300 -0.285 0.000 2.181 77 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 77 Y C 1.655 177.402 175.900 -0.254 0.000 1.146 77 Y CA 1.839 59.555 58.100 -0.641 0.000 1.164 77 Y CB -0.259 37.554 38.460 -1.078 0.000 0.982 77 Y HN 0.158 nan 8.280 nan 0.000 0.515 78 I N 0.017 120.404 120.570 -0.304 0.000 2.286 78 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 78 I C 2.322 178.289 176.117 -0.250 0.000 1.115 78 I CA 1.562 62.671 61.300 -0.318 0.000 1.392 78 I CB -0.433 37.554 38.000 -0.021 0.000 1.065 78 I HN 0.283 nan 8.210 nan 0.000 0.418 79 I N 0.676 121.185 120.570 -0.102 0.000 2.142 79 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 79 I C 2.130 178.194 176.117 -0.089 0.000 1.078 79 I CA 1.446 62.718 61.300 -0.046 0.000 1.343 79 I CB -0.526 37.505 38.000 0.051 0.000 1.046 79 I HN 0.210 nan 8.210 nan 0.000 0.405 80 D N 0.607 120.956 120.400 -0.085 0.000 2.117 80 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 80 D C 1.844 178.043 176.300 -0.169 0.000 0.987 80 D CA 1.357 55.323 54.000 -0.058 0.000 0.829 80 D CB -0.547 40.306 40.800 0.088 0.000 0.961 80 D HN 0.252 nan 8.370 nan 0.000 0.460 81 N N 0.420 118.872 118.700 -0.412 0.000 2.457 81 N HA -0.098 4.642 4.740 -0.000 0.000 0.180 81 N C -0.181 175.123 175.510 -0.343 0.000 1.050 81 N CA 0.383 53.121 53.050 -0.519 0.000 0.906 81 N CB 0.091 37.897 38.487 -1.135 0.000 0.968 81 N HN -0.035 nan 8.380 nan 0.000 0.445 82 K N -1.841 118.415 120.400 -0.240 0.000 3.230 82 K HA -0.132 4.188 4.320 -0.000 0.000 0.285 82 K C -0.122 176.432 176.600 -0.077 0.000 1.196 82 K CA 0.420 56.639 56.287 -0.113 0.000 0.838 82 K CB -1.790 30.680 32.500 -0.049 0.000 1.262 82 K HN 0.471 nan 8.250 nan 0.000 0.492 83 G N -0.005 108.699 108.800 -0.160 0.000 2.339 83 G HA2 0.424 4.384 3.960 -0.000 0.000 0.302 83 G HA3 0.424 4.384 3.960 -0.000 0.000 0.302 83 G C -1.910 172.955 174.900 -0.059 0.000 1.425 83 G CA -0.571 44.514 45.100 -0.024 0.000 0.899 83 G HN 0.155 nan 8.290 nan 0.000 0.619 84 I N 0.150 120.814 120.570 0.158 0.000 2.752 84 I HA 0.441 4.611 4.170 -0.000 0.000 0.295 84 I C -1.173 175.137 176.117 0.323 0.000 1.219 84 I CA -0.970 60.469 61.300 0.233 0.000 1.030 84 I CB 2.055 40.125 38.000 0.117 0.000 1.259 84 I HN 0.516 nan 8.210 nan 0.000 0.423 85 D N 4.235 124.871 120.400 0.393 0.000 2.358 85 D HA 0.251 4.891 4.640 -0.000 0.000 0.244 85 D C -0.043 176.369 176.300 0.186 0.000 1.163 85 D CA 0.052 54.233 54.000 0.301 0.000 0.945 85 D CB 1.436 42.469 40.800 0.388 0.000 1.152 85 D HN 0.566 nan 8.370 nan 0.000 0.451 86 S N -0.514 115.280 115.700 0.156 0.000 2.603 86 S HA 0.026 4.496 4.470 -0.000 0.000 0.268 86 S C 0.856 175.511 174.600 0.091 0.000 1.317 86 S CA -0.535 57.724 58.200 0.099 0.000 1.012 86 S CB 1.418 64.663 63.200 0.076 0.000 0.926 86 S HN 0.421 nan 8.310 nan 0.000 0.539 87 D N 1.665 122.105 120.400 0.067 0.000 2.144 87 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 87 D C 2.027 178.374 176.300 0.077 0.000 0.984 87 D CA 1.635 55.679 54.000 0.073 0.000 0.834 87 D CB -0.493 40.348 40.800 0.069 0.000 0.955 87 D HN 0.700 nan 8.370 nan 0.000 0.465 88 A N -0.035 122.813 122.820 0.045 0.000 1.933 88 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 88 A C 2.321 179.878 177.584 -0.044 0.000 1.175 88 A CA 2.306 54.349 52.037 0.011 0.000 0.628 88 A CB -0.816 18.182 19.000 -0.002 0.000 0.814 88 A HN 0.391 nan 8.150 nan 0.000 0.444 89 S N -3.291 112.363 115.700 -0.076 0.000 2.446 89 S HA 0.050 4.519 4.470 -0.000 0.000 0.225 89 S C 0.489 175.028 174.600 -0.103 0.000 1.016 89 S CA 0.608 58.652 58.200 -0.260 0.000 0.943 89 S CB -0.198 62.764 63.200 -0.395 0.000 0.786 89 S HN 0.480 nan 8.310 nan 0.000 0.508 90 Y N 3.531 123.791 120.300 -0.065 0.000 2.535 90 Y HA 0.474 5.024 4.550 -0.000 0.000 0.351 90 Y C -2.844 173.069 175.900 0.021 0.000 1.050 90 Y CA -3.509 54.589 58.100 -0.004 0.000 1.168 90 Y CB 0.886 39.376 38.460 0.050 0.000 1.116 90 Y HN 0.130 nan 8.280 nan 0.000 0.654 91 P HA -0.076 nan 4.420 nan 0.000 0.267 91 P C -0.686 176.753 177.300 0.231 0.000 1.200 91 P CA 0.244 63.460 63.100 0.194 0.000 0.772 91 P CB 1.003 32.773 31.700 0.117 0.000 0.855 92 Y N 3.229 123.584 120.300 0.092 0.000 2.393 92 Y HA 0.112 4.662 4.550 -0.000 0.000 0.338 92 Y C 1.201 177.159 175.900 0.096 0.000 1.029 92 Y CA 0.310 58.458 58.100 0.080 0.000 1.239 92 Y CB 0.662 39.207 38.460 0.142 0.000 1.170 92 Y HN 0.206 nan 8.280 nan 0.000 0.515 93 K N 4.785 124.921 120.400 -0.441 0.000 2.402 93 K HA 0.320 4.640 4.320 -0.000 0.000 0.204 93 K C 0.500 176.809 176.600 -0.484 0.000 1.056 93 K CA 0.447 56.539 56.287 -0.325 0.000 1.069 93 K CB 0.309 32.726 32.500 -0.138 0.000 0.888 93 K HN 0.794 nan 8.250 nan 0.000 0.546 94 A N 1.473 123.643 122.820 -1.084 0.000 2.745 94 A HA -0.235 4.085 4.320 -0.000 0.000 0.296 94 A C 0.039 177.472 177.584 -0.251 0.000 1.500 94 A CA 1.376 53.025 52.037 -0.646 0.000 0.766 94 A CB -1.977 16.881 19.000 -0.238 0.000 1.030 94 A HN 0.375 nan 8.150 nan 0.000 0.489 95 M N -0.826 118.638 119.600 -0.226 0.000 2.644 95 M HA 0.369 4.849 4.480 -0.000 0.000 0.273 95 M C -1.373 174.891 176.300 -0.060 0.000 1.253 95 M CA -0.819 54.423 55.300 -0.096 0.000 0.852 95 M CB 1.472 34.028 32.600 -0.074 0.000 1.708 95 M HN 0.216 nan 8.290 nan 0.000 0.471 96 D N 2.655 123.043 120.400 -0.019 0.000 2.317 96 D HA 0.314 4.954 4.640 -0.000 0.000 0.252 96 D C -0.748 175.558 176.300 0.010 0.000 1.174 96 D CA 0.283 54.285 54.000 0.004 0.000 0.866 96 D CB 1.088 41.897 40.800 0.015 0.000 1.127 96 D HN 0.435 nan 8.370 nan 0.000 0.467 97 Q N 0.512 120.330 119.800 0.029 0.000 2.496 97 Q HA 0.563 4.903 4.340 -0.000 0.000 0.286 97 Q C 0.087 176.126 176.000 0.066 0.000 1.103 97 Q CA -1.037 54.794 55.803 0.047 0.000 0.813 97 Q CB 1.225 30.006 28.738 0.072 0.000 1.444 97 Q HN 0.385 nan 8.270 nan 0.000 0.443 98 K N 0.196 120.634 120.400 0.064 0.000 2.295 98 K HA 0.185 4.505 4.320 -0.000 0.000 0.270 98 K C -0.092 176.579 176.600 0.119 0.000 1.011 98 K CA -0.351 55.979 56.287 0.071 0.000 0.953 98 K CB 0.349 32.879 32.500 0.051 0.000 0.956 98 K HN 0.728 nan 8.250 nan 0.000 0.477 99 c N 2.532 121.211 118.600 0.131 0.000 2.651 99 c HA 0.200 4.770 4.570 -0.000 0.000 0.410 99 c C 0.686 174.902 174.090 0.210 0.000 1.372 99 c CA 0.261 56.713 56.329 0.205 0.000 1.707 99 c CB -1.386 41.232 42.510 0.179 0.000 2.501 99 c HN 0.846 nan 8.230 nan 0.000 0.598 100 Q N 3.705 123.674 119.800 0.281 0.000 2.141 100 Q HA 0.132 4.472 4.340 -0.000 0.000 0.248 100 Q C -0.598 175.468 176.000 0.109 0.000 0.834 100 Q CA -0.316 55.513 55.803 0.042 0.000 1.096 100 Q CB 0.387 28.951 28.738 -0.290 0.000 1.189 100 Q HN 0.890 nan 8.270 nan 0.000 0.471 101 Y N 1.919 122.399 120.300 0.299 0.000 2.712 101 Y HA 0.014 4.564 4.550 -0.000 0.000 0.333 101 Y C -0.319 175.674 175.900 0.156 0.000 1.225 101 Y CA 0.515 58.805 58.100 0.317 0.000 1.499 101 Y CB 0.533 39.178 38.460 0.308 0.000 1.288 101 Y HN 0.002 nan 8.280 nan 0.000 0.575 102 D N 3.343 123.282 120.400 -0.768 0.000 2.855 102 D HA 0.109 4.749 4.640 -0.000 0.000 0.241 102 D C 0.418 176.175 176.300 -0.904 0.000 1.277 102 D CA 0.107 53.719 54.000 -0.646 0.000 0.918 102 D CB 1.821 42.383 40.800 -0.396 0.000 1.462 102 D HN 0.653 nan 8.370 nan 0.000 0.559 103 S N 3.348 118.669 115.700 -0.632 0.000 2.442 103 S HA -0.233 4.237 4.470 -0.000 0.000 0.236 103 S C 1.522 175.981 174.600 -0.235 0.000 1.007 103 S CA 0.987 59.005 58.200 -0.303 0.000 0.965 103 S CB -0.307 62.873 63.200 -0.032 0.000 0.773 103 S HN 0.646 nan 8.310 nan 0.000 0.504 104 K N 0.262 120.438 120.400 -0.373 0.000 2.442 104 K HA -0.041 4.278 4.320 -0.000 0.000 0.198 104 K C 0.734 177.161 176.600 -0.288 0.000 1.042 104 K CA 0.965 57.031 56.287 -0.368 0.000 0.958 104 K CB -0.485 31.706 32.500 -0.514 0.000 0.766 104 K HN 0.624 nan 8.250 nan 0.000 0.474 105 Y N 1.138 121.377 120.300 -0.101 0.000 2.584 105 Y HA 0.220 4.770 4.550 -0.000 0.000 0.254 105 Y C 0.309 176.207 175.900 -0.003 0.000 1.177 105 Y CA -1.238 56.833 58.100 -0.048 0.000 1.216 105 Y CB 0.605 39.034 38.460 -0.051 0.000 1.172 105 Y HN -0.038 nan 8.280 nan 0.000 0.529 106 R N 1.554 122.119 120.500 0.109 0.000 2.522 106 R HA 0.202 4.542 4.340 -0.000 0.000 0.284 106 R C 0.597 176.979 176.300 0.136 0.000 1.032 106 R CA 0.760 56.955 56.100 0.158 0.000 1.049 106 R CB 0.727 31.120 30.300 0.154 0.000 0.956 106 R HN 0.314 nan 8.270 nan 0.000 0.422 107 A N 3.334 126.236 122.820 0.137 0.000 2.456 107 A HA 0.456 4.776 4.320 -0.000 0.000 0.237 107 A C -0.193 177.440 177.584 0.081 0.000 1.217 107 A CA 0.536 52.633 52.037 0.100 0.000 0.962 107 A CB 0.626 19.683 19.000 0.095 0.000 1.079 107 A HN 0.779 nan 8.150 nan 0.000 0.536 108 A N -1.019 121.854 122.820 0.088 0.000 2.601 108 A HA 0.708 5.028 4.320 -0.000 0.000 0.291 108 A C -0.343 177.275 177.584 0.057 0.000 1.075 108 A CA 0.201 52.276 52.037 0.063 0.000 0.671 108 A CB 0.422 19.455 19.000 0.054 0.000 1.277 108 A HN 0.846 nan 8.150 nan 0.000 0.417 109 T N -2.598 111.975 114.554 0.033 0.000 2.864 109 T HA 0.736 5.086 4.350 -0.000 0.000 0.289 109 T C -0.714 173.988 174.700 0.003 0.000 1.082 109 T CA -0.554 61.554 62.100 0.014 0.000 1.009 109 T CB 1.246 70.121 68.868 0.011 0.000 1.234 109 T HN 2.034 nan 8.240 nan 0.000 0.526 110 C N 1.289 120.584 119.300 -0.008 0.000 2.686 110 C HA 0.740 5.200 4.460 -0.000 0.000 0.318 110 C C 1.378 176.360 174.990 -0.012 0.000 1.160 110 C CA 0.226 59.237 59.018 -0.012 0.000 1.396 110 C CB 0.917 28.663 27.740 0.010 0.000 1.924 110 C HN 1.157 nan 8.230 nan 0.000 0.471 111 S N 2.966 118.653 115.700 -0.023 0.000 2.497 111 S HA 0.294 4.764 4.470 -0.000 0.000 0.218 111 S C 0.126 174.707 174.600 -0.031 0.000 1.023 111 S CA 0.122 58.308 58.200 -0.023 0.000 0.913 111 S CB -0.076 63.108 63.200 -0.027 0.000 0.800 111 S HN 0.998 nan 8.310 nan 0.000 0.505 112 K N -0.684 119.690 120.400 -0.044 0.000 2.809 112 K HA 0.462 4.782 4.320 -0.000 0.000 0.293 112 K C -1.917 174.624 176.600 -0.099 0.000 1.061 112 K CA -1.158 55.079 56.287 -0.082 0.000 0.837 112 K CB 0.334 32.744 32.500 -0.150 0.000 1.524 112 K HN 0.251 nan 8.250 nan 0.000 0.370 113 Y N -1.873 118.299 120.300 -0.214 0.000 2.588 113 Y HA 0.763 5.313 4.550 -0.000 0.000 0.343 113 Y C -1.410 174.287 175.900 -0.338 0.000 1.065 113 Y CA -0.921 56.963 58.100 -0.361 0.000 1.038 113 Y CB 2.355 40.658 38.460 -0.262 0.000 1.297 113 Y HN 0.592 nan 8.280 nan 0.000 0.467 114 T N 1.958 116.264 114.554 -0.414 0.000 2.861 114 T HA 0.380 4.729 4.350 -0.000 0.000 0.287 114 T C -1.225 173.414 174.700 -0.102 0.000 1.003 114 T CA -0.873 60.995 62.100 -0.386 0.000 0.977 114 T CB 1.447 69.934 68.868 -0.635 0.000 0.996 114 T HN 0.658 nan 8.240 nan 0.000 0.448 115 E N 2.457 122.683 120.200 0.044 0.000 2.151 115 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 115 E C -0.354 176.318 176.600 0.120 0.000 0.936 115 E CA -0.601 55.891 56.400 0.152 0.000 0.777 115 E CB 1.569 31.390 29.700 0.202 0.000 1.108 115 E HN 0.423 nan 8.360 nan 0.000 0.401 116 L N 4.263 125.571 121.223 0.142 0.000 2.439 116 L HA 0.316 4.656 4.340 -0.000 0.000 0.261 116 L C -1.742 175.175 176.870 0.078 0.000 1.153 116 L CA -1.986 52.921 54.840 0.111 0.000 0.808 116 L CB 0.097 42.217 42.059 0.102 0.000 1.126 116 L HN 0.328 nan 8.230 nan 0.000 0.460 117 P HA -0.097 nan 4.420 nan 0.000 0.268 117 P C -0.842 176.473 177.300 0.025 0.000 1.204 117 P CA -0.115 63.020 63.100 0.059 0.000 0.768 117 P CB 0.277 32.008 31.700 0.052 0.000 0.842 118 Y N 2.559 122.812 120.300 -0.079 0.000 2.802 118 Y HA 0.157 4.707 4.550 -0.000 0.000 0.333 118 Y C 1.746 177.571 175.900 -0.125 0.000 1.244 118 Y CA 1.865 59.862 58.100 -0.171 0.000 1.558 118 Y CB -0.423 37.916 38.460 -0.202 0.000 1.233 118 Y HN 0.861 nan 8.280 nan 0.000 0.547 119 G N 4.729 113.014 108.800 -0.859 0.000 2.175 119 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.265 119 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.265 119 G C 0.096 174.877 174.900 -0.198 0.000 0.979 119 G CA 0.172 44.929 45.100 -0.572 0.000 0.663 119 G HN 0.553 nan 8.290 nan 0.000 0.533 120 R N 0.795 121.222 120.500 -0.122 0.000 2.308 120 R HA 0.336 4.676 4.340 -0.000 0.000 0.325 120 R C 1.167 177.469 176.300 0.003 0.000 1.161 120 R CA -0.352 55.731 56.100 -0.028 0.000 1.022 120 R CB 0.260 30.559 30.300 -0.001 0.000 1.091 120 R HN 0.597 nan 8.270 nan 0.000 0.497 121 E N 1.223 121.460 120.200 0.063 0.000 2.268 121 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 121 E C 0.823 177.548 176.600 0.209 0.000 0.995 121 E CA 1.173 57.701 56.400 0.213 0.000 0.836 121 E CB 0.332 30.234 29.700 0.338 0.000 0.763 121 E HN 0.562 nan 8.360 nan 0.000 0.491 122 D N 0.563 121.017 120.400 0.089 0.000 2.149 122 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 122 D C 1.995 178.325 176.300 0.050 0.000 0.972 122 D CA 0.705 54.730 54.000 0.041 0.000 0.835 122 D CB -0.422 40.386 40.800 0.014 0.000 0.966 122 D HN 0.068 nan 8.370 nan 0.000 0.476 123 V N 0.845 120.789 119.914 0.050 0.000 2.427 123 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 123 V C 2.594 178.724 176.094 0.060 0.000 1.051 123 V CA 1.071 63.400 62.300 0.048 0.000 1.048 123 V CB -0.591 31.257 31.823 0.041 0.000 0.666 123 V HN 0.134 nan 8.190 nan 0.000 0.456 124 L N 0.618 121.876 121.223 0.057 0.000 2.046 124 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 124 L C 2.392 179.357 176.870 0.159 0.000 1.077 124 L CA 2.127 56.980 54.840 0.022 0.000 0.747 124 L CB -0.839 41.108 42.059 -0.186 0.000 0.896 124 L HN 0.268 nan 8.230 nan 0.000 0.432 125 K N -0.388 120.175 120.400 0.271 0.000 2.057 125 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 125 K C 2.142 178.812 176.600 0.117 0.000 1.049 125 K CA 1.852 58.216 56.287 0.128 0.000 0.931 125 K CB -0.229 32.142 32.500 -0.216 0.000 0.714 125 K HN 0.581 nan 8.250 nan 0.000 0.440 126 E N -0.047 120.201 120.200 0.079 0.000 2.077 126 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 126 E C 1.758 178.411 176.600 0.088 0.000 0.989 126 E CA 1.167 57.615 56.400 0.080 0.000 0.800 126 E CB -0.155 29.576 29.700 0.051 0.000 0.746 126 E HN 0.423 nan 8.360 nan 0.000 0.452 127 A N 0.566 123.419 122.820 0.054 0.000 1.898 127 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 127 A C 2.421 180.008 177.584 0.005 0.000 1.181 127 A CA 1.421 53.420 52.037 -0.063 0.000 0.620 127 A CB -0.658 18.270 19.000 -0.119 0.000 0.819 127 A HN 0.232 nan 8.150 nan 0.000 0.442 128 V N -0.162 119.864 119.914 0.188 0.000 2.407 128 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 128 V C 3.004 179.421 176.094 0.538 0.000 1.055 128 V CA 1.973 64.505 62.300 0.387 0.000 1.049 128 V CB -1.152 31.018 31.823 0.579 0.000 0.662 128 V HN 0.617 nan 8.190 nan 0.000 0.455 129 A N 0.265 123.343 122.820 0.430 0.000 1.897 129 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 129 A C 2.004 179.756 177.584 0.281 0.000 1.181 129 A CA 1.748 53.977 52.037 0.320 0.000 0.620 129 A CB -0.404 18.766 19.000 0.283 0.000 0.821 129 A HN 0.591 nan 8.150 nan 0.000 0.443 130 N N -0.932 117.888 118.700 0.199 0.000 2.388 130 N HA 0.037 4.777 4.740 -0.000 0.000 0.176 130 N C 1.148 176.712 175.510 0.090 0.000 1.062 130 N CA 0.615 53.748 53.050 0.139 0.000 0.895 130 N CB 0.194 38.725 38.487 0.074 0.000 1.018 130 N HN 0.337 nan 8.380 nan 0.000 0.456 131 K N 0.532 120.922 120.400 -0.016 0.000 3.533 131 K HA 0.389 4.709 4.320 -0.000 0.000 0.215 131 K C 0.681 177.104 176.600 -0.295 0.000 1.143 131 K CA 0.296 56.458 56.287 -0.207 0.000 1.479 131 K CB -0.205 31.914 32.500 -0.635 0.000 2.075 131 K HN -0.004 nan 8.250 nan 0.000 0.476 132 V N -3.789 116.135 119.914 0.015 0.000 3.143 132 V HA 0.602 4.722 4.120 -0.000 0.000 0.264 132 V C -1.015 175.068 176.094 -0.018 0.000 1.874 132 V CA -0.849 61.452 62.300 0.001 0.000 0.968 132 V CB 0.936 32.714 31.823 -0.076 0.000 1.351 132 V HN 0.502 nan 8.190 nan 0.000 0.459 133 G N -0.040 108.777 108.800 0.029 0.000 2.452 133 G HA2 0.922 4.882 3.960 -0.000 0.000 0.324 133 G HA3 0.922 4.882 3.960 -0.000 0.000 0.324 133 G C -0.639 174.265 174.900 0.006 0.000 1.214 133 G CA -0.329 44.780 45.100 0.016 0.000 0.947 133 G HN 2.123 nan 8.290 nan 0.000 0.478 134 V N -0.862 119.029 119.914 -0.038 0.000 3.102 134 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 134 V C -1.068 174.978 176.094 -0.080 0.000 1.135 134 V CA -1.291 60.983 62.300 -0.043 0.000 1.022 134 V CB 2.262 34.056 31.823 -0.049 0.000 1.056 134 V HN 0.565 nan 8.190 nan 0.000 0.436 135 D N 2.312 122.673 120.400 -0.066 0.000 2.393 135 D HA 0.578 5.218 4.640 -0.000 0.000 0.232 135 D C 0.503 176.665 176.300 -0.230 0.000 1.192 135 D CA 0.347 54.299 54.000 -0.080 0.000 0.882 135 D CB 1.151 41.974 40.800 0.037 0.000 1.038 135 D HN 1.014 nan 8.370 nan 0.000 0.499 136 A N 4.621 127.152 122.820 -0.481 0.000 2.630 136 A HA 0.167 4.487 4.320 -0.000 0.000 0.290 136 A C 1.605 178.795 177.584 -0.657 0.000 1.267 136 A CA -0.404 51.005 52.037 -1.048 0.000 0.950 136 A CB 0.034 17.975 19.000 -1.766 0.000 1.144 136 A HN 0.541 nan 8.150 nan 0.000 0.527 137 R N 0.029 120.284 120.500 -0.408 0.000 2.200 137 R HA 0.037 4.377 4.340 -0.000 0.000 0.208 137 R C -0.226 175.954 176.300 -0.201 0.000 1.033 137 R CA 0.352 56.282 56.100 -0.283 0.000 1.000 137 R CB -0.089 29.998 30.300 -0.354 0.000 0.906 137 R HN 0.587 nan 8.270 nan 0.000 0.462 138 H N 0.951 120.092 119.070 0.118 0.000 2.683 138 H HA 0.071 4.627 4.556 -0.000 0.000 0.339 138 H C -1.680 173.877 175.328 0.383 0.000 1.081 138 H CA -2.123 54.065 56.048 0.235 0.000 1.432 138 H CB 0.891 30.779 29.762 0.209 0.000 1.462 138 H HN -0.182 nan 8.280 nan 0.000 0.557 139 P HA -0.233 nan 4.420 nan 0.000 0.217 139 P C 1.651 179.283 177.300 0.553 0.000 1.151 139 P CA 2.259 65.695 63.100 0.560 0.000 0.849 139 P CB 0.204 32.102 31.700 0.329 0.000 0.787 140 S N -1.877 114.109 115.700 0.477 0.000 2.399 140 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 140 S C 1.865 176.788 174.600 0.539 0.000 1.022 140 S CA 0.797 59.286 58.200 0.483 0.000 0.983 140 S CB -1.741 61.738 63.200 0.465 0.000 0.803 140 S HN 0.073 nan 8.310 nan 0.000 0.480 141 F N 2.146 122.268 119.950 0.287 0.000 2.102 141 F HA 0.151 4.678 4.527 -0.000 0.000 0.298 141 F C 0.775 176.638 175.800 0.106 0.000 1.105 141 F CA 0.315 58.252 58.000 -0.106 0.000 1.239 141 F CB -0.378 38.413 39.000 -0.348 0.000 0.991 141 F HN 0.093 nan 8.300 nan 0.000 0.474 148 Y N 2.501 122.755 120.300 -0.077 0.000 2.717 148 Y HA -0.003 4.547 4.550 -0.000 0.000 0.330 148 Y C 1.263 177.007 175.900 -0.260 0.000 1.217 148 Y CA 0.942 58.932 58.100 -0.184 0.000 1.506 148 Y CB 0.465 38.673 38.460 -0.421 0.000 1.268 148 Y HN 0.041 nan 8.280 nan 0.000 0.561 149 R N 2.467 122.418 120.500 -0.916 0.000 2.444 149 R HA 0.182 4.522 4.340 -0.000 0.000 0.201 149 R C -0.373 175.406 176.300 -0.869 0.000 0.861 149 R CA 0.925 56.604 56.100 -0.701 0.000 1.034 149 R CB 0.288 30.388 30.300 -0.332 0.000 1.347 149 R HN 0.740 nan 8.270 nan 0.000 0.659 150 S N -1.756 113.335 115.700 -1.013 0.000 2.661 150 S HA 0.638 5.108 4.470 -0.000 0.000 0.268 150 S C 0.171 174.608 174.600 -0.272 0.000 1.162 150 S CA -0.136 57.734 58.200 -0.551 0.000 0.817 150 S CB 1.837 64.880 63.200 -0.261 0.000 1.141 150 S HN 0.469 nan 8.310 nan 0.000 0.477 151 G N -0.476 108.295 108.800 -0.048 0.000 2.593 151 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.237 151 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.237 151 G C -0.827 174.189 174.900 0.193 0.000 1.312 151 G CA -0.337 44.794 45.100 0.051 0.000 0.896 151 G HN 1.751 nan 8.290 nan 0.000 0.574 152 V N 0.773 120.801 119.914 0.189 0.000 2.347 152 V HA 0.461 4.581 4.120 -0.000 0.000 0.280 152 V C 0.073 176.362 176.094 0.325 0.000 1.021 152 V CA -0.471 61.969 62.300 0.234 0.000 0.847 152 V CB 1.260 33.190 31.823 0.178 0.000 0.990 152 V HN 0.822 nan 8.190 nan 0.000 0.444 153 Y N 6.207 126.645 120.300 0.231 0.000 2.569 153 Y HA 0.327 4.877 4.550 -0.000 0.000 0.332 153 Y C -0.776 175.296 175.900 0.287 0.000 1.120 153 Y CA -0.069 58.172 58.100 0.235 0.000 1.416 153 Y CB 0.174 38.656 38.460 0.037 0.000 1.210 153 Y HN 0.635 nan 8.280 nan 0.000 0.528 154 Y N 6.451 126.548 120.300 -0.339 0.000 2.332 154 Y HA 0.336 4.886 4.550 -0.000 0.000 0.325 154 Y C -0.339 175.345 175.900 -0.359 0.000 1.054 154 Y CA -0.669 57.209 58.100 -0.369 0.000 1.119 154 Y CB 1.195 39.475 38.460 -0.301 0.000 1.168 154 Y HN 0.737 nan 8.280 nan 0.000 0.439 155 E N 2.582 122.359 120.200 -0.706 0.000 2.872 155 E HA 0.293 4.643 4.350 -0.000 0.000 0.221 155 E C -0.862 175.464 176.600 -0.457 0.000 1.119 155 E CA 0.586 56.683 56.400 -0.506 0.000 1.048 155 E CB 0.343 29.798 29.700 -0.409 0.000 2.574 155 E HN 0.611 nan 8.360 nan 0.000 0.568 156 N N 0.716 119.491 118.700 0.125 0.000 2.467 156 N HA -0.127 4.613 4.740 -0.000 0.000 0.294 156 N C -0.464 175.107 175.510 0.101 0.000 1.361 156 N CA 0.884 54.010 53.050 0.127 0.000 0.665 156 N CB -1.350 37.190 38.487 0.088 0.000 0.939 156 N HN 0.308 nan 8.380 nan 0.000 0.520 157 V N 0.124 120.125 119.914 0.145 0.000 2.649 157 V HA 0.496 4.615 4.120 -0.000 0.000 0.292 157 V C 1.354 177.471 176.094 0.038 0.000 1.055 157 V CA -0.026 62.330 62.300 0.093 0.000 1.023 157 V CB 1.928 33.846 31.823 0.159 0.000 0.992 157 V HN 0.771 nan 8.190 nan 0.000 0.480 158 N N 1.628 120.327 118.700 -0.002 0.000 2.075 158 N HA 0.087 4.826 4.740 -0.000 0.000 0.226 158 N C -0.174 175.355 175.510 0.031 0.000 1.343 158 N CA -0.037 53.006 53.050 -0.012 0.000 0.881 158 N CB 0.207 38.677 38.487 -0.028 0.000 1.100 158 N HN 0.878 nan 8.380 nan 0.000 0.495 159 H N 0.492 119.484 119.070 -0.131 0.000 2.658 159 H HA 0.655 5.211 4.556 -0.000 0.000 0.337 159 H C -0.442 174.803 175.328 -0.139 0.000 1.009 159 H CA -0.355 55.600 56.048 -0.154 0.000 1.231 159 H CB 1.505 31.086 29.762 -0.300 0.000 1.508 159 H HN 0.207 nan 8.280 nan 0.000 0.517 160 G N 4.004 112.540 108.800 -0.440 0.000 2.339 160 G HA2 0.514 4.474 3.960 -0.000 0.000 0.287 160 G HA3 0.514 4.474 3.960 -0.000 0.000 0.287 160 G C -0.570 174.010 174.900 -0.533 0.000 1.163 160 G CA 0.160 45.051 45.100 -0.349 0.000 0.872 160 G HN 0.677 nan 8.290 nan 0.000 0.464 169 V N 5.508 125.473 119.914 0.086 0.000 2.408 169 V HA 0.270 4.390 4.120 -0.000 0.000 0.267 169 V C 0.959 177.201 176.094 0.246 0.000 1.047 169 V CA 0.344 62.746 62.300 0.170 0.000 0.937 169 V CB 1.243 33.115 31.823 0.082 0.000 0.999 169 V HN 0.674 nan 8.190 nan 0.000 0.472 170 V N 2.163 122.275 119.914 0.330 0.000 3.483 170 V HA 0.816 4.936 4.120 -0.000 0.000 0.301 170 V C 0.641 177.012 176.094 0.462 0.000 1.389 170 V CA 0.669 63.207 62.300 0.397 0.000 1.101 170 V CB -0.141 31.909 31.823 0.377 0.000 0.971 170 V HN 0.943 nan 8.190 nan 0.000 0.434 171 G N -0.074 108.971 108.800 0.408 0.000 2.321 171 G HA2 0.559 4.519 3.960 -0.000 0.000 0.296 171 G HA3 0.559 4.519 3.960 -0.000 0.000 0.296 171 G C -1.623 173.480 174.900 0.339 0.000 1.287 171 G CA -0.068 45.172 45.100 0.234 0.000 0.846 171 G HN 1.092 nan 8.290 nan 0.000 0.508 172 Y N -2.537 117.800 120.300 0.061 0.000 2.677 172 Y HA 0.870 5.420 4.550 -0.000 0.000 0.334 172 Y C 0.220 175.794 175.900 -0.544 0.000 1.196 172 Y CA -0.533 57.404 58.100 -0.272 0.000 1.059 172 Y CB 1.054 39.308 38.460 -0.344 0.000 1.315 172 Y HN 2.069 nan 8.280 nan 0.000 0.455 173 G N 0.257 108.572 108.800 -0.809 0.000 2.392 173 G HA2 0.372 4.332 3.960 -0.000 0.000 0.260 173 G HA3 0.372 4.332 3.960 -0.000 0.000 0.260 173 G C -2.116 172.363 174.900 -0.702 0.000 1.226 173 G CA -0.276 44.457 45.100 -0.612 0.000 0.913 173 G HN 1.284 nan 8.290 nan 0.000 0.483 174 D N 0.055 120.346 120.400 -0.183 0.000 2.879 174 D HA 0.473 5.112 4.640 -0.000 0.000 0.351 174 D C -0.083 176.375 176.300 0.264 0.000 1.239 174 D CA -0.342 53.686 54.000 0.047 0.000 0.771 174 D CB 0.602 41.389 40.800 -0.021 0.000 1.176 174 D HN 0.468 nan 8.370 nan 0.000 0.496 175 N N -0.145 118.331 118.700 -0.373 0.000 4.149 175 N HA -0.009 4.731 4.740 -0.000 0.000 0.231 175 N C -1.470 173.774 175.510 -0.442 0.000 1.279 175 N CA 0.065 52.840 53.050 -0.459 0.000 0.757 175 N CB 0.451 38.514 38.487 -0.708 0.000 1.534 175 N HN -0.024 nan 8.380 nan 0.000 0.414 176 S N -0.771 114.617 115.700 -0.519 0.000 2.668 176 S HA 0.458 4.928 4.470 -0.000 0.000 0.244 176 S C -0.805 173.663 174.600 -0.220 0.000 1.140 176 S CA -0.645 57.273 58.200 -0.469 0.000 1.134 176 S CB -0.211 62.605 63.200 -0.640 0.000 0.954 176 S HN 0.410 nan 8.310 nan 0.000 0.490 189 H N -0.140 119.027 119.070 0.161 0.000 2.546 189 H HA 0.028 4.584 4.556 -0.000 0.000 0.277 189 H C 1.722 177.145 175.328 0.159 0.000 1.004 189 H CA 1.834 57.969 56.048 0.145 0.000 1.231 189 H CB 0.007 29.829 29.762 0.099 0.000 1.382 189 H HN 0.399 nan 8.280 nan 0.000 0.580 190 N N -0.216 118.321 118.700 -0.272 0.000 2.244 190 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 190 N C 0.168 175.767 175.510 0.150 0.000 1.016 190 N CA 0.233 53.240 53.050 -0.072 0.000 0.866 190 N CB -0.287 38.140 38.487 -0.100 0.000 0.980 190 N HN 0.350 nan 8.380 nan 0.000 0.430 191 F N 0.906 120.934 119.950 0.130 0.000 2.484 191 F HA 0.340 4.867 4.527 -0.000 0.000 0.360 191 F C 1.488 177.386 175.800 0.163 0.000 1.101 191 F CA 0.546 58.660 58.000 0.190 0.000 1.251 191 F CB 0.187 39.354 39.000 0.279 0.000 1.132 191 F HN 0.291 nan 8.300 nan 0.000 0.570 192 G N 5.066 113.282 108.800 -0.974 0.000 2.652 192 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.318 192 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.318 192 G C -0.208 174.597 174.900 -0.158 0.000 1.295 192 G CA 0.563 45.305 45.100 -0.597 0.000 0.999 192 G HN 0.814 nan 8.290 nan 0.000 0.548 193 E N 1.799 122.024 120.200 0.041 0.000 1.986 193 E HA 0.370 4.720 4.350 -0.000 0.000 0.264 193 E C -0.048 176.680 176.600 0.213 0.000 1.023 193 E CA -0.129 56.327 56.400 0.093 0.000 0.834 193 E CB 0.459 30.218 29.700 0.099 0.000 1.111 193 E HN 0.409 nan 8.360 nan 0.000 0.417 194 E N 1.463 121.785 120.200 0.204 0.000 2.476 194 E HA -0.267 4.083 4.350 -0.000 0.000 0.251 194 E C 0.750 177.571 176.600 0.368 0.000 1.130 194 E CA 1.140 57.710 56.400 0.282 0.000 0.736 194 E CB -1.674 28.158 29.700 0.220 0.000 1.298 194 E HN 1.059 nan 8.360 nan 0.000 0.400 195 G N -1.823 107.165 108.800 0.314 0.000 2.194 195 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.236 195 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.236 195 G C -0.045 174.913 174.900 0.098 0.000 0.987 195 G CA 0.302 45.544 45.100 0.237 0.000 0.635 195 G HN 0.232 nan 8.290 nan 0.000 0.520 196 Y N -0.379 120.053 120.300 0.219 0.000 2.534 196 Y HA 0.817 5.367 4.550 -0.000 0.000 0.329 196 Y C 0.457 176.433 175.900 0.127 0.000 1.154 196 Y CA -0.991 57.213 58.100 0.174 0.000 1.192 196 Y CB 1.715 40.246 38.460 0.117 0.000 1.275 196 Y HN 0.267 nan 8.280 nan 0.000 0.491 197 I N 1.401 122.078 120.570 0.177 0.000 2.607 197 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 197 I C -1.346 174.691 176.117 -0.133 0.000 1.129 197 I CA -0.852 60.282 61.300 -0.277 0.000 1.042 197 I CB 1.377 38.987 38.000 -0.650 0.000 1.242 197 I HN 0.605 nan 8.210 nan 0.000 0.421 198 R N 7.878 128.280 120.500 -0.164 0.000 2.202 198 R HA 0.561 4.901 4.340 -0.000 0.000 0.334 198 R C -0.962 175.415 176.300 0.128 0.000 1.036 198 R CA -0.402 55.714 56.100 0.026 0.000 0.878 198 R CB 1.303 31.481 30.300 -0.202 0.000 1.067 198 R HN 0.576 nan 8.270 nan 0.000 0.457 199 M N 1.853 121.647 119.600 0.322 0.000 2.404 199 M HA 0.355 4.835 4.480 -0.000 0.000 0.338 199 M C 0.198 176.790 176.300 0.486 0.000 1.150 199 M CA -0.831 54.729 55.300 0.434 0.000 1.016 199 M CB 2.080 34.952 32.600 0.453 0.000 1.672 199 M HN 0.612 nan 8.290 nan 0.000 0.448 200 A N 2.998 126.081 122.820 0.438 0.000 2.580 200 A HA 0.104 4.424 4.320 -0.000 0.000 0.244 200 A C -0.019 177.757 177.584 0.320 0.000 1.045 200 A CA 0.546 52.760 52.037 0.295 0.000 0.761 200 A CB -0.053 19.045 19.000 0.164 0.000 0.962 200 A HN 0.899 nan 8.150 nan 0.000 0.512 201 R N 2.620 123.162 120.500 0.070 0.000 2.589 201 R HA 0.377 4.717 4.340 -0.000 0.000 0.293 201 R C -0.232 176.030 176.300 -0.063 0.000 0.963 201 R CA -0.529 55.485 56.100 -0.144 0.000 0.905 201 R CB 0.499 30.273 30.300 -0.877 0.000 1.144 201 R HN 0.836 nan 8.270 nan 0.000 0.459 202 N N 2.427 121.152 118.700 0.040 0.000 2.735 202 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 202 N C -0.586 174.951 175.510 0.045 0.000 1.083 202 N CA 0.881 53.946 53.050 0.025 0.000 0.703 202 N CB -0.417 38.028 38.487 -0.069 0.000 1.005 202 N HN 0.690 nan 8.380 nan 0.000 0.550 203 K N -1.713 118.757 120.400 0.117 0.000 2.474 203 K HA 0.322 4.642 4.320 -0.000 0.000 0.202 203 K C 0.981 177.697 176.600 0.194 0.000 1.248 203 K CA 0.462 56.824 56.287 0.125 0.000 0.946 203 K CB 0.856 33.431 32.500 0.125 0.000 1.102 203 K HN 0.141 nan 8.250 nan 0.000 0.541 204 S N -1.025 114.362 115.700 -0.523 0.000 3.897 204 S HA 0.243 4.713 4.470 -0.000 0.000 0.214 204 S C -0.537 173.555 174.600 -0.847 0.000 1.102 204 S CA -0.379 57.253 58.200 -0.947 0.000 1.116 204 S CB 0.480 63.341 63.200 -0.566 0.000 1.288 204 S HN 0.092 nan 8.310 nan 0.000 0.458 205 F N 3.077 123.009 119.950 -0.031 0.000 2.622 205 F HA 0.474 5.001 4.527 -0.000 0.000 0.338 205 F C -3.069 172.749 175.800 0.030 0.000 1.334 205 F CA -1.741 56.288 58.000 0.050 0.000 1.179 205 F CB 1.119 40.175 39.000 0.094 0.000 1.471 205 F HN -0.002 nan 8.300 nan 0.000 0.576 206 P HA 0.484 nan 4.420 nan 0.000 0.288 206 P C -0.414 177.003 177.300 0.195 0.000 1.267 206 P CA -0.286 62.877 63.100 0.106 0.000 0.815 206 P CB 1.923 33.631 31.700 0.013 0.000 0.989 216 P HA 0.514 nan 4.420 nan 0.000 0.283 216 P C -1.312 175.855 177.300 -0.222 0.000 1.278 216 P CA -0.229 62.488 63.100 -0.639 0.000 0.834 216 P CB 2.764 33.892 31.700 -0.953 0.000 1.150 217 E N -0.023 120.077 120.200 -0.167 0.000 2.393 217 E HA 0.543 4.893 4.350 -0.000 0.000 0.273 217 E C -0.459 176.107 176.600 -0.057 0.000 0.918 217 E CA -0.785 55.578 56.400 -0.062 0.000 0.773 217 E CB 2.114 31.798 29.700 -0.027 0.000 1.275 217 E HN 0.355 nan 8.360 nan 0.000 0.451 9274 K N 0.000 120.438 120.400 0.063 0.000 2.780 9274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 9274 K CA 0.000 56.099 56.287 -0.313 0.000 0.838 9274 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 9274 K HN 0.000 nan 8.250 nan 0.000 0.543