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 2fud_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 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 SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXTXXXXX XXXXXXXXXX XXXKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXcXXXXXXX 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 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 0.000 176.904 176.870 0.057 0.000 1.165 1 L CA 0.000 54.870 54.840 0.049 0.000 0.813 1 L CB 0.000 42.094 42.059 0.059 0.000 0.961 2 P HA 0.177 nan 4.420 nan 0.000 0.269 2 P C -0.270 177.098 177.300 0.112 0.000 1.209 2 P CA -0.338 62.785 63.100 0.039 0.000 0.776 2 P CB 0.661 32.340 31.700 -0.035 0.000 0.876 3 D N -0.719 119.708 120.400 0.044 0.000 2.224 3 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 3 D C 0.483 176.845 176.300 0.104 0.000 0.965 3 D CA 1.145 55.181 54.000 0.061 0.000 0.852 3 D CB 0.057 40.852 40.800 -0.008 0.000 0.947 3 D HN 0.460 nan 8.370 nan 0.000 0.494 4 S N -1.124 114.528 115.700 -0.080 0.000 2.556 4 S HA 0.674 5.144 4.470 -0.000 0.000 0.271 4 S C -0.904 173.338 174.600 -0.597 0.000 1.135 4 S CA -0.861 57.133 58.200 -0.344 0.000 0.858 4 S CB 2.612 65.688 63.200 -0.205 0.000 1.114 4 S HN -0.178 nan 8.310 nan 0.000 0.468 5 V N 1.382 120.763 119.914 -0.889 0.000 2.971 5 V HA 0.711 4.830 4.120 -0.000 0.000 0.309 5 V C -1.651 174.155 176.094 -0.480 0.000 1.130 5 V CA -0.520 61.336 62.300 -0.740 0.000 0.964 5 V CB 2.178 33.456 31.823 -0.909 0.000 1.029 5 V HN 1.062 nan 8.190 nan 0.000 0.427 6 D N 1.800 121.954 120.400 -0.410 0.000 2.319 6 D HA 0.231 4.871 4.640 -0.000 0.000 0.237 6 D C -0.020 176.163 176.300 -0.195 0.000 1.353 6 D CA -0.410 53.472 54.000 -0.196 0.000 0.992 6 D CB 0.983 41.707 40.800 -0.126 0.000 1.368 6 D HN 0.512 nan 8.370 nan 0.000 0.564 7 W N 2.396 123.687 121.300 -0.014 0.000 2.538 7 W HA 0.008 4.668 4.660 -0.000 0.000 0.254 7 W C 2.149 178.676 176.519 0.013 0.000 1.249 7 W CA 0.108 57.457 57.345 0.005 0.000 1.253 7 W CB 0.210 29.689 29.460 0.032 0.000 1.130 7 W HN 0.279 nan 8.180 nan 0.000 0.618 8 R N 0.291 120.893 120.500 0.169 0.000 2.115 8 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 8 R C 1.665 178.002 176.300 0.061 0.000 1.111 8 R CA 1.331 57.496 56.100 0.108 0.000 0.976 8 R CB -0.368 29.942 30.300 0.016 0.000 0.870 8 R HN 0.345 nan 8.270 nan 0.000 0.445 9 E N 0.615 120.820 120.200 0.007 0.000 2.268 9 E HA -0.152 4.197 4.350 -0.000 0.000 0.195 9 E C 0.941 177.542 176.600 0.001 0.000 0.995 9 E CA 0.924 57.311 56.400 -0.023 0.000 0.836 9 E CB 0.138 29.788 29.700 -0.082 0.000 0.763 9 E HN 0.188 nan 8.360 nan 0.000 0.491 10 K N -0.370 120.058 120.400 0.048 0.000 2.410 10 K HA 0.153 4.472 4.320 -0.000 0.000 0.200 10 K C 0.606 177.291 176.600 0.142 0.000 1.023 10 K CA 0.406 56.750 56.287 0.095 0.000 1.149 10 K CB 0.967 33.562 32.500 0.159 0.000 0.859 10 K HN 0.140 nan 8.250 nan 0.000 0.514 11 G N 0.444 109.318 108.800 0.124 0.000 2.273 11 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 11 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 11 G C 0.541 175.522 174.900 0.135 0.000 1.047 11 G CA 0.380 45.548 45.100 0.114 0.000 0.869 11 G HN 0.451 nan 8.290 nan 0.000 0.502 12 C N -0.418 118.994 119.300 0.188 0.000 2.974 12 C HA 0.517 4.976 4.460 -0.000 0.000 0.282 12 C C 0.996 176.059 174.990 0.121 0.000 1.292 12 C CA -0.103 59.006 59.018 0.151 0.000 1.710 12 C CB -0.440 27.413 27.740 0.188 0.000 2.036 12 C HN 0.451 nan 8.230 nan 0.000 0.629 13 V N 1.670 121.673 119.914 0.149 0.000 2.531 13 V HA 0.441 4.560 4.120 -0.000 0.000 0.301 13 V C 0.493 176.670 176.094 0.139 0.000 1.034 13 V CA -0.281 62.110 62.300 0.152 0.000 0.865 13 V CB 1.846 33.803 31.823 0.224 0.000 0.995 13 V HN 0.442 nan 8.190 nan 0.000 0.424 14 T N 1.190 115.812 114.554 0.113 0.000 2.754 14 T HA 0.388 4.738 4.350 -0.000 0.000 0.286 14 T C 0.155 174.928 174.700 0.122 0.000 0.997 14 T CA -0.660 61.502 62.100 0.103 0.000 0.982 14 T CB 0.810 69.725 68.868 0.078 0.000 1.027 14 T HN 0.563 nan 8.240 nan 0.000 0.529 15 E N 0.370 120.646 120.200 0.126 0.000 2.436 15 E HA 0.125 4.475 4.350 -0.000 0.000 0.262 15 E C -0.010 176.621 176.600 0.051 0.000 1.063 15 E CA -0.105 56.395 56.400 0.165 0.000 0.944 15 E CB 0.580 30.403 29.700 0.206 0.000 0.950 15 E HN 0.483 nan 8.360 nan 0.000 0.444 16 V N 3.970 123.852 119.914 -0.054 0.000 2.655 16 V HA -0.031 4.088 4.120 -0.000 0.000 0.300 16 V C 0.779 176.661 176.094 -0.354 0.000 1.044 16 V CA 0.262 62.365 62.300 -0.328 0.000 1.095 16 V CB 0.535 32.029 31.823 -0.548 0.000 0.952 16 V HN 0.413 nan 8.190 nan 0.000 0.485 17 K N 3.386 123.568 120.400 -0.363 0.000 2.132 17 K HA 0.418 4.737 4.320 -0.000 0.000 0.241 17 K C -0.884 175.468 176.600 -0.414 0.000 1.000 17 K CA -0.659 55.391 56.287 -0.394 0.000 0.911 17 K CB 1.521 33.646 32.500 -0.625 0.000 1.093 17 K HN 0.641 nan 8.250 nan 0.000 0.460 18 Y N 1.976 122.026 120.300 -0.416 0.000 2.376 18 Y HA 0.057 4.607 4.550 -0.000 0.000 0.326 18 Y C 1.351 177.147 175.900 -0.172 0.000 0.970 18 Y CA -0.255 57.714 58.100 -0.218 0.000 1.248 18 Y CB 1.017 39.460 38.460 -0.028 0.000 1.117 18 Y HN 0.609 nan 8.280 nan 0.000 0.476 19 Q N 4.473 123.949 119.800 -0.541 0.000 2.297 19 Q HA 0.231 4.571 4.340 -0.000 0.000 0.204 19 Q C 1.145 177.161 176.000 0.027 0.000 0.962 19 Q CA 0.890 56.617 55.803 -0.125 0.000 0.879 19 Q CB 0.134 28.876 28.738 0.007 0.000 0.947 19 Q HN 0.931 nan 8.270 nan 0.000 0.462 20 G N 0.973 109.412 108.800 -0.602 0.000 2.552 20 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.265 20 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.265 20 G C 0.204 175.014 174.900 -0.150 0.000 1.234 20 G CA 0.121 45.010 45.100 -0.353 0.000 0.944 20 G HN 0.334 nan 8.290 nan 0.000 0.568 21 S N -0.402 115.278 115.700 -0.033 0.000 2.710 21 S HA 0.308 4.778 4.470 -0.000 0.000 0.224 21 S C 0.557 175.165 174.600 0.015 0.000 0.948 21 S CA 0.636 58.819 58.200 -0.028 0.000 0.949 21 S CB -0.556 62.633 63.200 -0.018 0.000 0.778 21 S HN 1.079 nan 8.310 nan 0.000 0.498 22 c N 1.852 120.493 118.600 0.067 0.000 2.303 22 c HA 0.703 5.273 4.570 -0.000 0.000 0.326 22 c C 1.297 175.488 174.090 0.168 0.000 1.285 22 c CA -0.891 55.506 56.329 0.113 0.000 1.675 22 c CB -0.346 42.243 42.510 0.131 0.000 2.289 22 c HN 0.482 nan 8.230 nan 0.000 0.512 23 G N 4.611 113.504 108.800 0.156 0.000 3.090 23 G HA2 0.411 4.371 3.960 -0.000 0.000 0.259 23 G HA3 0.411 4.371 3.960 -0.000 0.000 0.259 23 G C 0.747 175.816 174.900 0.282 0.000 0.797 23 G CA 0.465 45.687 45.100 0.204 0.000 2.032 23 G HN 1.336 nan 8.290 nan 0.000 0.614 24 A N 0.279 123.210 122.820 0.186 0.000 2.507 24 A HA 0.217 4.537 4.320 -0.000 0.000 0.270 24 A C 2.200 179.639 177.584 -0.241 0.000 1.318 24 A CA 0.532 52.474 52.037 -0.158 0.000 0.924 24 A CB -0.779 18.125 19.000 -0.160 0.000 1.061 24 A HN 0.950 nan 8.150 nan 0.000 0.516 25 C N -1.014 118.319 119.300 0.055 0.000 2.403 25 C HA -0.174 4.286 4.460 -0.000 0.000 0.277 25 C C 2.492 177.389 174.990 -0.155 0.000 1.248 25 C CA 0.921 59.927 59.018 -0.020 0.000 1.762 25 C CB -1.907 25.774 27.740 -0.098 0.000 2.014 25 C HN 0.862 nan 8.230 nan 0.000 0.486 26 W N 2.434 123.630 121.300 -0.174 0.000 2.363 26 W HA 0.060 4.720 4.660 -0.000 0.000 0.296 26 W C 2.204 178.566 176.519 -0.262 0.000 1.212 26 W CA 1.358 58.562 57.345 -0.235 0.000 1.260 26 W CB -1.530 27.774 29.460 -0.260 0.000 1.131 26 W HN 0.485 nan 8.180 nan 0.000 0.530 27 A N 0.729 122.775 122.820 -1.290 0.000 1.897 27 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 27 A C 1.924 179.039 177.584 -0.782 0.000 1.181 27 A CA 1.238 52.519 52.037 -1.260 0.000 0.620 27 A CB -1.369 16.617 19.000 -1.691 0.000 0.821 27 A HN 0.215 nan 8.150 nan 0.000 0.443 28 F N -0.031 119.601 119.950 -0.531 0.000 2.186 28 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 28 F C 2.976 178.608 175.800 -0.280 0.000 1.090 28 F CA 1.424 59.193 58.000 -0.384 0.000 1.307 28 F CB -0.196 38.571 39.000 -0.388 0.000 1.019 28 F HN 0.282 nan 8.300 nan 0.000 0.489 29 S N 0.124 115.757 115.700 -0.112 0.000 2.356 29 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 29 S C 2.284 176.855 174.600 -0.048 0.000 1.032 29 S CA 1.264 59.408 58.200 -0.093 0.000 1.005 29 S CB -0.539 62.589 63.200 -0.121 0.000 0.867 29 S HN 0.298 nan 8.310 nan 0.000 0.449 30 A N 1.337 124.070 122.820 -0.146 0.000 1.877 30 A HA -0.019 4.301 4.320 -0.000 0.000 0.216 30 A C 2.482 180.122 177.584 0.093 0.000 1.186 30 A CA 2.040 54.007 52.037 -0.117 0.000 0.620 30 A CB -1.297 17.430 19.000 -0.456 0.000 0.822 30 A HN 0.987 nan 8.150 nan 0.000 0.443 31 V N -1.685 118.195 119.914 -0.057 0.000 2.427 31 V HA -0.028 4.091 4.120 -0.000 0.000 0.248 31 V C 2.369 178.480 176.094 0.029 0.000 1.051 31 V CA 1.966 64.254 62.300 -0.019 0.000 1.048 31 V CB -1.833 29.921 31.823 -0.115 0.000 0.666 31 V HN 0.411 nan 8.190 nan 0.000 0.456 32 G N 0.167 108.982 108.800 0.024 0.000 2.440 32 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 32 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 32 G C 1.728 176.654 174.900 0.042 0.000 1.154 32 G CA 1.358 46.478 45.100 0.034 0.000 0.767 32 G HN 0.889 nan 8.290 nan 0.000 0.552 33 A N 0.206 123.079 122.820 0.088 0.000 1.898 33 A HA 0.121 4.440 4.320 -0.000 0.000 0.216 33 A C 2.330 179.926 177.584 0.021 0.000 1.181 33 A CA 1.581 53.664 52.037 0.077 0.000 0.620 33 A CB -0.392 18.734 19.000 0.210 0.000 0.819 33 A HN 0.407 nan 8.150 nan 0.000 0.442 34 L N 0.137 121.403 121.223 0.070 0.000 2.156 34 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 34 L C 2.083 178.954 176.870 0.002 0.000 1.095 34 L CA 2.052 56.905 54.840 0.020 0.000 0.770 34 L CB -0.618 41.485 42.059 0.074 0.000 0.914 34 L HN 0.508 nan 8.230 nan 0.000 0.439 35 E N -0.486 119.723 120.200 0.014 0.000 2.118 35 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 35 E C 2.173 178.766 176.600 -0.012 0.000 0.992 35 E CA 1.187 57.594 56.400 0.011 0.000 0.804 35 E CB -0.278 29.438 29.700 0.026 0.000 0.741 35 E HN 0.646 nan 8.360 nan 0.000 0.458 36 A N 1.052 123.842 122.820 -0.051 0.000 1.898 36 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 36 A C 2.094 179.597 177.584 -0.136 0.000 1.181 36 A CA 1.040 53.006 52.037 -0.119 0.000 0.620 36 A CB -0.194 18.657 19.000 -0.248 0.000 0.819 36 A HN 0.086 nan 8.150 nan 0.000 0.442 37 Q N -0.838 118.892 119.800 -0.117 0.000 2.119 37 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 37 Q C 2.055 178.028 176.000 -0.045 0.000 0.972 37 Q CA 1.227 56.974 55.803 -0.093 0.000 0.847 37 Q CB -0.629 28.064 28.738 -0.075 0.000 0.903 37 Q HN 0.591 nan 8.270 nan 0.000 0.433 38 L N 1.317 122.525 121.223 -0.025 0.000 2.083 38 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 38 L C 2.240 179.114 176.870 0.006 0.000 1.083 38 L CA 1.873 56.712 54.840 -0.001 0.000 0.752 38 L CB -0.465 41.602 42.059 0.013 0.000 0.899 38 L HN 0.001 nan 8.230 nan 0.000 0.433 39 K N -0.223 120.179 120.400 0.004 0.000 2.025 39 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 39 K C 1.977 178.591 176.600 0.024 0.000 1.049 39 K CA 1.837 58.138 56.287 0.022 0.000 0.933 39 K CB -0.626 31.894 32.500 0.033 0.000 0.714 39 K HN 0.420 nan 8.250 nan 0.000 0.438 40 L N 0.257 121.481 121.223 0.003 0.000 2.083 40 L HA -0.192 4.147 4.340 -0.000 0.000 0.209 40 L C 2.843 179.724 176.870 0.019 0.000 1.083 40 L CA 2.030 56.879 54.840 0.015 0.000 0.752 40 L CB -0.741 41.302 42.059 -0.026 0.000 0.899 40 L HN 0.367 nan 8.230 nan 0.000 0.433 41 K N -0.146 120.259 120.400 0.008 0.000 2.098 41 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 41 K C 1.999 178.611 176.600 0.019 0.000 1.051 41 K CA 1.613 57.907 56.287 0.012 0.000 0.957 41 K CB -1.174 31.329 32.500 0.006 0.000 0.738 41 K HN 0.524 nan 8.250 nan 0.000 0.447 42 T N -5.224 109.342 114.554 0.021 0.000 3.001 42 T HA 0.381 4.731 4.350 -0.000 0.000 0.251 42 T C 1.753 176.470 174.700 0.029 0.000 1.040 42 T CA 1.207 63.322 62.100 0.024 0.000 0.985 42 T CB 0.526 69.409 68.868 0.025 0.000 1.011 42 T HN 1.371 nan 8.240 nan 0.000 0.509 43 G N 1.578 110.397 108.800 0.032 0.000 2.179 43 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 43 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 43 G C -0.087 174.836 174.900 0.039 0.000 0.977 43 G CA 0.176 45.298 45.100 0.037 0.000 0.641 43 G HN 0.671 nan 8.290 nan 0.000 0.533 44 K N -0.109 120.313 120.400 0.036 0.000 2.206 44 K HA 0.632 4.952 4.320 -0.000 0.000 0.264 44 K C -0.705 175.919 176.600 0.041 0.000 0.967 44 K CA -0.976 55.333 56.287 0.038 0.000 0.844 44 K CB 2.227 34.748 32.500 0.036 0.000 1.099 44 K HN 0.094 nan 8.250 nan 0.000 0.441 45 L N 4.268 125.518 121.223 0.045 0.000 2.257 45 L HA 0.328 4.668 4.340 -0.000 0.000 0.290 45 L C -1.258 175.642 176.870 0.049 0.000 1.044 45 L CA -0.326 54.544 54.840 0.050 0.000 0.810 45 L CB 1.184 43.278 42.059 0.059 0.000 1.193 45 L HN 0.330 nan 8.230 nan 0.000 0.425 46 V N 3.775 123.717 119.914 0.047 0.000 2.623 46 V HA 0.424 4.544 4.120 -0.000 0.000 0.304 46 V C 0.095 176.218 176.094 0.048 0.000 1.054 46 V CA -0.712 61.617 62.300 0.048 0.000 0.882 46 V CB 1.914 33.765 31.823 0.047 0.000 1.002 46 V HN 0.760 nan 8.190 nan 0.000 0.424 47 S N 5.285 121.016 115.700 0.052 0.000 2.510 47 S HA 0.519 4.989 4.470 -0.000 0.000 0.279 47 S C -0.089 174.537 174.600 0.043 0.000 1.284 47 S CA -0.257 57.974 58.200 0.052 0.000 1.059 47 S CB 0.138 63.376 63.200 0.062 0.000 0.901 47 S HN 0.460 nan 8.310 nan 0.000 0.491 48 L N 2.045 123.284 121.223 0.027 0.000 2.387 48 L HA 0.426 4.766 4.340 -0.000 0.000 0.266 48 L C 0.844 177.693 176.870 -0.034 0.000 1.059 48 L CA -0.647 54.201 54.840 0.012 0.000 0.801 48 L CB 1.028 43.093 42.059 0.010 0.000 1.223 48 L HN 0.482 nan 8.230 nan 0.000 0.456 49 S N 0.529 116.201 115.700 -0.047 0.000 2.423 49 S HA 0.252 4.721 4.470 -0.000 0.000 0.302 49 S C 0.937 175.356 174.600 -0.302 0.000 1.143 49 S CA -0.158 57.961 58.200 -0.134 0.000 1.080 49 S CB 0.709 63.832 63.200 -0.129 0.000 1.081 49 S HN 0.672 nan 8.310 nan 0.000 0.522 50 A N 4.490 127.056 122.820 -0.425 0.000 1.969 50 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 50 A C 2.049 179.283 177.584 -0.584 0.000 1.169 50 A CA 1.445 53.035 52.037 -0.746 0.000 0.635 50 A CB -0.637 17.425 19.000 -1.564 0.000 0.810 50 A HN 0.757 nan 8.150 nan 0.000 0.445 51 Q N 0.591 120.185 119.800 -0.343 0.000 2.124 51 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 51 Q C 1.784 177.430 176.000 -0.589 0.000 0.977 51 Q CA 2.116 57.755 55.803 -0.273 0.000 0.850 51 Q CB -0.647 28.047 28.738 -0.072 0.000 0.901 51 Q HN 0.825 nan 8.270 nan 0.000 0.429 52 N N -1.221 116.941 118.700 -0.895 0.000 2.104 52 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 52 N C 1.556 176.788 175.510 -0.463 0.000 1.024 52 N CA 1.130 53.643 53.050 -0.896 0.000 0.853 52 N CB -0.054 38.128 38.487 -0.509 0.000 1.008 52 N HN 0.286 nan 8.380 nan 0.000 0.424 53 L N 0.134 121.088 121.223 -0.449 0.000 2.072 53 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 53 L C 2.369 179.059 176.870 -0.300 0.000 1.079 53 L CA 0.585 55.156 54.840 -0.448 0.000 0.752 53 L CB -0.427 41.325 42.059 -0.512 0.000 0.906 53 L HN 0.091 nan 8.230 nan 0.000 0.436 54 V N 0.125 119.844 119.914 -0.325 0.000 2.287 54 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 54 V C 2.010 178.098 176.094 -0.010 0.000 1.053 54 V CA 2.071 64.326 62.300 -0.074 0.000 1.027 54 V CB -0.503 31.259 31.823 -0.103 0.000 0.646 54 V HN 0.465 nan 8.190 nan 0.000 0.447 55 D N -1.208 119.148 120.400 -0.073 0.000 2.234 55 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 55 D C 1.901 178.189 176.300 -0.020 0.000 0.962 55 D CA 1.391 55.395 54.000 0.007 0.000 0.855 55 D CB -0.083 40.791 40.800 0.124 0.000 0.951 55 D HN 0.517 nan 8.370 nan 0.000 0.500 56 c N -0.609 117.894 118.600 -0.161 0.000 2.689 56 c HA 0.233 4.803 4.570 -0.000 0.000 0.336 56 c C 1.326 175.104 174.090 -0.520 0.000 1.304 56 c CA -0.593 55.582 56.329 -0.257 0.000 1.860 56 c CB 0.018 42.393 42.510 -0.225 0.000 2.405 56 c HN 0.112 nan 8.230 nan 0.000 0.557 57 S N -0.851 114.392 115.700 -0.762 0.000 2.586 57 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 57 S C -0.349 174.186 174.600 -0.108 0.000 1.281 57 S CA 0.127 57.936 58.200 -0.653 0.000 1.035 57 S CB -0.028 62.791 63.200 -0.635 0.000 0.962 57 S HN 0.605 nan 8.310 nan 0.000 0.512 58 Y N 1.188 121.476 120.300 -0.021 0.000 4.961 58 Y HA -0.169 4.381 4.550 -0.000 0.000 0.266 58 Y C 1.269 177.144 175.900 -0.042 0.000 0.900 58 Y CA 0.730 58.813 58.100 -0.028 0.000 1.863 58 Y CB -1.687 36.765 38.460 -0.014 0.000 1.315 58 Y HN 1.240 nan 8.280 nan 0.000 0.574 59 G N 0.025 108.843 108.800 0.030 0.000 2.155 59 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 59 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 59 G C 0.026 174.937 174.900 0.018 0.000 0.983 59 G CA 0.404 45.534 45.100 0.050 0.000 0.676 59 G HN 0.431 nan 8.290 nan 0.000 0.528 60 N N -0.081 118.559 118.700 -0.100 0.000 2.489 60 N HA 0.548 5.288 4.740 -0.000 0.000 0.284 60 N C 0.622 175.968 175.510 -0.274 0.000 1.158 60 N CA -0.257 52.565 53.050 -0.380 0.000 0.965 60 N CB 0.999 39.109 38.487 -0.628 0.000 1.195 60 N HN 0.296 nan 8.380 nan 0.000 0.506 61 K N 0.448 120.641 120.400 -0.345 0.000 2.934 61 K HA 0.257 4.577 4.320 -0.000 0.000 0.210 61 K C 0.872 177.445 176.600 -0.046 0.000 1.122 61 K CA -0.381 55.810 56.287 -0.161 0.000 1.033 61 K CB 0.498 32.903 32.500 -0.159 0.000 0.779 61 K HN 0.790 nan 8.250 nan 0.000 0.459 62 G N 1.336 110.173 108.800 0.061 0.000 2.685 62 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.329 62 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.329 62 G C 1.069 176.145 174.900 0.294 0.000 1.271 62 G CA 0.688 45.941 45.100 0.255 0.000 1.003 62 G HN 0.426 nan 8.290 nan 0.000 0.549 63 c N 1.596 120.292 118.600 0.161 0.000 2.485 63 c HA 0.163 4.733 4.570 -0.000 0.000 0.283 63 c C 1.879 176.037 174.090 0.113 0.000 1.478 63 c CA 0.894 57.308 56.329 0.143 0.000 1.741 63 c CB -1.447 41.108 42.510 0.076 0.000 1.675 63 c HN 0.532 nan 8.230 nan 0.000 0.573 64 N N 0.468 119.213 118.700 0.074 0.000 2.234 64 N HA 0.288 5.028 4.740 -0.000 0.000 0.227 64 N C 0.504 175.981 175.510 -0.055 0.000 1.151 64 N CA 0.729 53.784 53.050 0.008 0.000 0.865 64 N CB 0.825 39.296 38.487 -0.026 0.000 1.066 64 N HN 0.581 nan 8.380 nan 0.000 0.515 65 G N -1.046 107.741 108.800 -0.021 0.000 2.539 65 G HA2 0.310 4.270 3.960 -0.000 0.000 0.686 65 G HA3 0.310 4.270 3.960 -0.000 0.000 0.686 65 G C -0.529 173.801 174.900 -0.949 0.000 1.258 65 G CA -0.586 44.346 45.100 -0.281 0.000 0.846 65 G HN 0.426 nan 8.290 nan 0.000 0.647 66 G N -1.159 106.689 108.800 -1.586 0.000 2.548 66 G HA2 0.784 4.744 3.960 -0.000 0.000 0.301 66 G HA3 0.784 4.744 3.960 -0.000 0.000 0.301 66 G C -1.538 172.544 174.900 -1.363 0.000 1.349 66 G CA -0.651 43.188 45.100 -2.101 0.000 0.792 66 G HN 1.045 nan 8.290 nan 0.000 0.481 67 F N -0.069 119.482 119.950 -0.664 0.000 2.508 67 F HA 0.525 5.052 4.527 -0.000 0.000 0.325 67 F C 1.385 177.069 175.800 -0.193 0.000 1.090 67 F CA -0.881 56.933 58.000 -0.309 0.000 0.945 67 F CB 2.426 41.257 39.000 -0.281 0.000 1.156 67 F HN 0.292 nan 8.300 nan 0.000 0.463 68 M N 0.459 120.041 119.600 -0.031 0.000 2.156 68 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 68 M C 2.294 178.155 176.300 -0.731 0.000 1.067 68 M CA 1.905 56.982 55.300 -0.372 0.000 1.131 68 M CB -0.725 31.683 32.600 -0.320 0.000 1.368 68 M HN 0.802 nan 8.290 nan 0.000 0.416 69 T N -2.146 112.184 114.554 -0.374 0.000 2.708 69 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 69 T C 1.330 175.729 174.700 -0.501 0.000 1.037 69 T CA 1.329 63.133 62.100 -0.493 0.000 1.146 69 T CB -1.528 67.165 68.868 -0.291 0.000 0.865 69 T HN 0.536 nan 8.240 nan 0.000 0.435 75 F N 1.378 121.252 119.950 -0.127 0.000 2.171 75 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 75 F C 2.489 178.261 175.800 -0.046 0.000 1.090 75 F CA 1.876 59.800 58.000 -0.126 0.000 1.293 75 F CB -0.666 38.178 39.000 -0.260 0.000 1.013 75 F HN 0.387 nan 8.300 nan 0.000 0.486 76 Q N -0.430 119.454 119.800 0.141 0.000 2.119 76 Q HA -0.235 4.105 4.340 -0.000 0.000 0.201 76 Q C 2.134 178.221 176.000 0.146 0.000 0.972 76 Q CA 1.581 57.538 55.803 0.256 0.000 0.847 76 Q CB -0.870 28.087 28.738 0.366 0.000 0.903 76 Q HN 0.528 nan 8.270 nan 0.000 0.433 77 Y N 0.183 120.338 120.300 -0.242 0.000 2.128 77 Y HA -0.213 4.337 4.550 -0.000 0.000 0.284 77 Y C 1.701 177.463 175.900 -0.230 0.000 1.154 77 Y CA 2.002 59.744 58.100 -0.597 0.000 1.149 77 Y CB -0.374 37.474 38.460 -1.021 0.000 0.976 77 Y HN 0.161 nan 8.280 nan 0.000 0.505 78 I N 0.054 120.427 120.570 -0.329 0.000 2.208 78 I HA -0.350 3.820 4.170 -0.000 0.000 0.245 78 I C 2.390 178.352 176.117 -0.258 0.000 1.097 78 I CA 1.755 62.853 61.300 -0.336 0.000 1.363 78 I CB -0.503 37.481 38.000 -0.027 0.000 1.051 78 I HN 0.299 nan 8.210 nan 0.000 0.413 79 I N 0.653 121.162 120.570 -0.101 0.000 2.113 79 I HA -0.300 3.870 4.170 -0.000 0.000 0.238 79 I C 2.204 178.267 176.117 -0.089 0.000 1.070 79 I CA 1.500 62.773 61.300 -0.046 0.000 1.332 79 I CB -0.573 37.458 38.000 0.053 0.000 1.044 79 I HN 0.212 nan 8.210 nan 0.000 0.402 80 D N 0.704 121.058 120.400 -0.076 0.000 2.104 80 D HA -0.228 4.412 4.640 -0.000 0.000 0.194 80 D C 1.847 178.046 176.300 -0.168 0.000 0.994 80 D CA 1.487 55.455 54.000 -0.054 0.000 0.830 80 D CB -0.610 40.245 40.800 0.090 0.000 0.959 80 D HN 0.249 nan 8.370 nan 0.000 0.452 81 N N 0.440 118.893 118.700 -0.411 0.000 2.512 81 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 81 N C -0.305 174.989 175.510 -0.359 0.000 1.073 81 N CA 0.346 53.080 53.050 -0.528 0.000 0.911 81 N CB 0.037 37.834 38.487 -1.149 0.000 0.964 81 N HN 0.000 nan 8.380 nan 0.000 0.447 82 K N -1.483 118.769 120.400 -0.246 0.000 3.117 82 K HA -0.150 4.170 4.320 -0.000 0.000 0.269 82 K C -0.098 176.448 176.600 -0.091 0.000 1.098 82 K CA 0.421 56.635 56.287 -0.122 0.000 0.785 82 K CB -1.909 30.556 32.500 -0.057 0.000 1.242 82 K HN 0.481 nan 8.250 nan 0.000 0.491 83 G N -0.062 108.638 108.800 -0.167 0.000 2.350 83 G HA2 0.378 4.338 3.960 -0.000 0.000 0.304 83 G HA3 0.378 4.338 3.960 -0.000 0.000 0.304 83 G C -1.832 173.025 174.900 -0.072 0.000 1.421 83 G CA -0.607 44.471 45.100 -0.037 0.000 0.934 83 G HN 0.178 nan 8.290 nan 0.000 0.632 84 I N 0.292 120.953 120.570 0.152 0.000 2.692 84 I HA 0.426 4.595 4.170 -0.000 0.000 0.293 84 I C -1.098 175.211 176.117 0.319 0.000 1.200 84 I CA -0.979 60.461 61.300 0.232 0.000 1.036 84 I CB 1.983 40.050 38.000 0.113 0.000 1.258 84 I HN 0.540 nan 8.210 nan 0.000 0.421 85 D N 4.244 124.877 120.400 0.389 0.000 2.377 85 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 85 D C -0.010 176.396 176.300 0.177 0.000 1.196 85 D CA 0.054 54.228 54.000 0.290 0.000 0.962 85 D CB 1.327 42.347 40.800 0.367 0.000 1.127 85 D HN 0.565 nan 8.370 nan 0.000 0.471 86 S N -0.600 115.189 115.700 0.149 0.000 2.603 86 S HA 0.043 4.513 4.470 -0.000 0.000 0.268 86 S C 0.842 175.494 174.600 0.086 0.000 1.317 86 S CA -0.565 57.691 58.200 0.093 0.000 1.012 86 S CB 1.529 64.772 63.200 0.071 0.000 0.926 86 S HN 0.404 nan 8.310 nan 0.000 0.539 87 D N 1.853 122.291 120.400 0.063 0.000 2.117 87 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 87 D C 2.068 178.413 176.300 0.076 0.000 0.987 87 D CA 1.803 55.846 54.000 0.071 0.000 0.829 87 D CB -0.533 40.308 40.800 0.068 0.000 0.961 87 D HN 0.711 nan 8.370 nan 0.000 0.460 88 A N -0.020 122.827 122.820 0.044 0.000 1.940 88 A HA -0.178 4.141 4.320 -0.000 0.000 0.219 88 A C 2.346 179.902 177.584 -0.047 0.000 1.176 88 A CA 2.584 54.626 52.037 0.009 0.000 0.631 88 A CB -0.919 18.078 19.000 -0.005 0.000 0.814 88 A HN 0.408 nan 8.150 nan 0.000 0.446 89 S N -3.324 112.325 115.700 -0.084 0.000 2.446 89 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 89 S C 0.557 175.095 174.600 -0.103 0.000 1.016 89 S CA 0.728 58.765 58.200 -0.272 0.000 0.943 89 S CB -0.214 62.726 63.200 -0.434 0.000 0.786 89 S HN 0.496 nan 8.310 nan 0.000 0.508 90 Y N 3.628 123.889 120.300 -0.066 0.000 2.584 90 Y HA 0.478 5.027 4.550 -0.000 0.000 0.358 90 Y C -2.821 173.093 175.900 0.024 0.000 1.028 90 Y CA -3.547 54.552 58.100 -0.001 0.000 1.148 90 Y CB 0.825 39.316 38.460 0.052 0.000 1.126 90 Y HN 0.133 nan 8.280 nan 0.000 0.658 91 P HA -0.085 nan 4.420 nan 0.000 0.268 91 P C -0.696 176.750 177.300 0.242 0.000 1.208 91 P CA 0.248 63.467 63.100 0.199 0.000 0.777 91 P CB 1.020 32.792 31.700 0.120 0.000 0.875 92 Y N 2.921 123.279 120.300 0.097 0.000 2.359 92 Y HA 0.124 4.674 4.550 -0.000 0.000 0.334 92 Y C 1.204 177.165 175.900 0.102 0.000 1.058 92 Y CA 0.261 58.413 58.100 0.086 0.000 1.244 92 Y CB 0.694 39.241 38.460 0.146 0.000 1.187 92 Y HN 0.207 nan 8.280 nan 0.000 0.510 93 K N 4.676 124.814 120.400 -0.437 0.000 2.402 93 K HA 0.325 4.645 4.320 -0.000 0.000 0.204 93 K C 0.423 176.722 176.600 -0.503 0.000 1.056 93 K CA 0.448 56.536 56.287 -0.332 0.000 1.069 93 K CB 0.336 32.755 32.500 -0.136 0.000 0.888 93 K HN 0.788 nan 8.250 nan 0.000 0.546 94 A N 2.296 124.452 122.820 -1.106 0.000 2.791 94 A HA -0.211 4.109 4.320 -0.000 0.000 0.292 94 A C 0.228 177.666 177.584 -0.244 0.000 1.487 94 A CA 1.627 53.271 52.037 -0.656 0.000 0.760 94 A CB -2.183 16.652 19.000 -0.274 0.000 1.031 94 A HN 0.540 nan 8.150 nan 0.000 0.503 95 M N -2.740 116.736 119.600 -0.207 0.000 2.732 95 M HA 0.600 5.080 4.480 -0.000 0.000 0.272 95 M C -1.674 174.599 176.300 -0.045 0.000 1.203 95 M CA -0.954 54.297 55.300 -0.083 0.000 0.841 95 M CB 1.030 33.591 32.600 -0.065 0.000 1.685 95 M HN 0.054 nan 8.290 nan 0.000 0.492 96 D N 2.729 123.123 120.400 -0.009 0.000 2.348 96 D HA 0.356 4.996 4.640 -0.000 0.000 0.253 96 D C -0.766 175.545 176.300 0.017 0.000 1.161 96 D CA 0.377 54.386 54.000 0.013 0.000 0.876 96 D CB 1.252 42.064 40.800 0.021 0.000 1.160 96 D HN 0.523 nan 8.370 nan 0.000 0.459 97 Q N 0.395 120.218 119.800 0.038 0.000 2.528 97 Q HA 0.534 4.874 4.340 -0.000 0.000 0.289 97 Q C -0.006 176.036 176.000 0.071 0.000 1.091 97 Q CA -1.031 54.804 55.803 0.053 0.000 0.797 97 Q CB 1.335 30.119 28.738 0.077 0.000 1.466 97 Q HN 0.399 nan 8.270 nan 0.000 0.436 98 K N 0.197 120.637 120.400 0.066 0.000 2.355 98 K HA 0.168 4.488 4.320 -0.000 0.000 0.270 98 K C -0.036 176.636 176.600 0.120 0.000 1.003 98 K CA -0.293 56.037 56.287 0.073 0.000 0.957 98 K CB 0.257 32.788 32.500 0.052 0.000 0.939 98 K HN 0.730 nan 8.250 nan 0.000 0.482 99 c N 2.539 121.219 118.600 0.133 0.000 2.638 99 c HA 0.206 4.776 4.570 -0.000 0.000 0.410 99 c C 0.638 174.855 174.090 0.212 0.000 1.404 99 c CA 0.258 56.712 56.329 0.208 0.000 1.651 99 c CB -1.409 41.209 42.510 0.180 0.000 2.495 99 c HN 0.841 nan 8.230 nan 0.000 0.606 100 Q N 3.790 123.758 119.800 0.279 0.000 2.155 100 Q HA 0.144 4.483 4.340 -0.000 0.000 0.273 100 Q C -0.626 175.442 176.000 0.114 0.000 0.857 100 Q CA -0.315 55.511 55.803 0.039 0.000 1.116 100 Q CB 0.389 28.952 28.738 -0.292 0.000 1.209 100 Q HN 0.890 nan 8.270 nan 0.000 0.460 101 Y N 1.792 122.277 120.300 0.307 0.000 2.712 101 Y HA 0.024 4.574 4.550 -0.000 0.000 0.333 101 Y C -0.303 175.693 175.900 0.160 0.000 1.225 101 Y CA 0.521 58.817 58.100 0.326 0.000 1.499 101 Y CB 0.560 39.202 38.460 0.304 0.000 1.288 101 Y HN 0.023 nan 8.280 nan 0.000 0.575 102 D N 3.413 123.334 120.400 -0.798 0.000 2.736 102 D HA 0.101 4.741 4.640 -0.000 0.000 0.243 102 D C 0.436 176.201 176.300 -0.891 0.000 1.304 102 D CA 0.149 53.755 54.000 -0.657 0.000 0.934 102 D CB 1.701 42.260 40.800 -0.402 0.000 1.382 102 D HN 0.664 nan 8.370 nan 0.000 0.571 103 S N 3.447 118.765 115.700 -0.637 0.000 2.440 103 S HA -0.231 4.239 4.470 -0.000 0.000 0.238 103 S C 1.649 176.114 174.600 -0.226 0.000 1.010 103 S CA 1.011 59.041 58.200 -0.283 0.000 0.972 103 S CB -0.074 63.113 63.200 -0.022 0.000 0.774 103 S HN 0.584 nan 8.310 nan 0.000 0.501 104 K N 0.623 120.800 120.400 -0.371 0.000 2.280 104 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 104 K C 0.723 177.162 176.600 -0.269 0.000 1.047 104 K CA 1.150 57.208 56.287 -0.382 0.000 0.942 104 K CB -0.226 31.907 32.500 -0.612 0.000 0.739 104 K HN 0.689 nan 8.250 nan 0.000 0.457 105 Y N 0.511 120.750 120.300 -0.101 0.000 2.555 105 Y HA 0.184 4.734 4.550 -0.000 0.000 0.259 105 Y C 0.214 176.111 175.900 -0.004 0.000 1.179 105 Y CA -1.018 57.053 58.100 -0.048 0.000 1.230 105 Y CB 0.456 38.886 38.460 -0.050 0.000 1.146 105 Y HN -0.061 nan 8.280 nan 0.000 0.526 106 R N 1.575 122.141 120.500 0.110 0.000 2.484 106 R HA 0.172 4.512 4.340 -0.000 0.000 0.293 106 R C 0.614 176.996 176.300 0.136 0.000 1.023 106 R CA 0.738 56.933 56.100 0.159 0.000 1.037 106 R CB 0.710 31.104 30.300 0.157 0.000 0.951 106 R HN 0.322 nan 8.270 nan 0.000 0.418 107 A N 3.466 126.368 122.820 0.136 0.000 2.358 107 A HA 0.449 4.769 4.320 -0.000 0.000 0.223 107 A C -0.083 177.549 177.584 0.079 0.000 1.218 107 A CA 0.578 52.674 52.037 0.099 0.000 0.942 107 A CB 0.588 19.644 19.000 0.093 0.000 1.005 107 A HN 0.789 nan 8.150 nan 0.000 0.514 108 A N -1.106 121.765 122.820 0.085 0.000 2.601 108 A HA 0.701 5.020 4.320 -0.000 0.000 0.291 108 A C -0.320 177.296 177.584 0.054 0.000 1.075 108 A CA 0.205 52.277 52.037 0.059 0.000 0.671 108 A CB 0.399 19.429 19.000 0.049 0.000 1.277 108 A HN 0.822 nan 8.150 nan 0.000 0.417 109 T N -2.677 111.895 114.554 0.030 0.000 2.864 109 T HA 0.736 5.086 4.350 -0.000 0.000 0.289 109 T C -0.709 173.991 174.700 -0.000 0.000 1.082 109 T CA -0.535 61.572 62.100 0.011 0.000 1.009 109 T CB 1.244 70.117 68.868 0.008 0.000 1.234 109 T HN 2.048 nan 8.240 nan 0.000 0.526 110 C N 1.297 120.590 119.300 -0.011 0.000 2.701 110 C HA 0.719 5.179 4.460 -0.000 0.000 0.336 110 C C 1.363 176.346 174.990 -0.013 0.000 1.123 110 C CA 0.215 59.224 59.018 -0.014 0.000 1.326 110 C CB 0.819 28.563 27.740 0.007 0.000 1.833 110 C HN 1.142 nan 8.230 nan 0.000 0.473 111 S N 3.090 118.776 115.700 -0.022 0.000 2.497 111 S HA 0.283 4.753 4.470 -0.000 0.000 0.218 111 S C 0.149 174.731 174.600 -0.029 0.000 1.023 111 S CA 0.160 58.346 58.200 -0.023 0.000 0.913 111 S CB -0.088 63.096 63.200 -0.027 0.000 0.800 111 S HN 1.002 nan 8.310 nan 0.000 0.505 112 K N -0.712 119.664 120.400 -0.040 0.000 2.809 112 K HA 0.455 4.775 4.320 -0.000 0.000 0.293 112 K C -1.913 174.635 176.600 -0.086 0.000 1.061 112 K CA -1.160 55.081 56.287 -0.075 0.000 0.837 112 K CB 0.299 32.712 32.500 -0.145 0.000 1.524 112 K HN 0.242 nan 8.250 nan 0.000 0.370 113 Y N -1.870 118.308 120.300 -0.203 0.000 2.615 113 Y HA 0.767 5.317 4.550 -0.000 0.000 0.341 113 Y C -1.457 174.246 175.900 -0.328 0.000 1.089 113 Y CA -0.909 56.986 58.100 -0.341 0.000 1.049 113 Y CB 2.333 40.656 38.460 -0.228 0.000 1.296 113 Y HN 0.602 nan 8.280 nan 0.000 0.470 114 T N 1.929 116.253 114.554 -0.382 0.000 2.848 114 T HA 0.376 4.726 4.350 -0.000 0.000 0.285 114 T C -1.251 173.396 174.700 -0.087 0.000 0.995 114 T CA -0.873 61.007 62.100 -0.367 0.000 0.970 114 T CB 1.460 69.948 68.868 -0.632 0.000 0.976 114 T HN 0.655 nan 8.240 nan 0.000 0.441 115 E N 2.324 122.556 120.200 0.054 0.000 2.133 115 E HA 0.425 4.775 4.350 -0.000 0.000 0.274 115 E C -0.712 175.961 176.600 0.122 0.000 0.930 115 E CA -0.847 55.647 56.400 0.155 0.000 0.770 115 E CB 1.226 31.049 29.700 0.206 0.000 1.104 115 E HN 0.252 nan 8.360 nan 0.000 0.403 116 L N 4.523 125.831 121.223 0.143 0.000 2.436 116 L HA 0.246 4.586 4.340 -0.000 0.000 0.265 116 L C -1.862 175.055 176.870 0.078 0.000 1.168 116 L CA -1.673 53.235 54.840 0.113 0.000 0.815 116 L CB -0.420 41.702 42.059 0.106 0.000 1.109 116 L HN 0.416 nan 8.230 nan 0.000 0.462 117 P HA -0.085 nan 4.420 nan 0.000 0.268 117 P C -0.824 176.490 177.300 0.024 0.000 1.205 117 P CA -0.213 62.923 63.100 0.059 0.000 0.771 117 P CB 0.151 31.882 31.700 0.052 0.000 0.858 118 Y N 2.334 122.584 120.300 -0.082 0.000 2.805 118 Y HA 0.179 4.729 4.550 -0.000 0.000 0.331 118 Y C 1.767 177.588 175.900 -0.131 0.000 1.241 118 Y CA 1.840 59.833 58.100 -0.179 0.000 1.546 118 Y CB -0.353 37.981 38.460 -0.209 0.000 1.248 118 Y HN 0.854 nan 8.280 nan 0.000 0.559 119 G N 4.687 112.963 108.800 -0.873 0.000 2.186 119 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.266 119 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.266 119 G C 0.107 174.888 174.900 -0.198 0.000 0.982 119 G CA 0.191 44.953 45.100 -0.564 0.000 0.670 119 G HN 0.543 nan 8.290 nan 0.000 0.533 120 R N 0.797 121.222 120.500 -0.126 0.000 2.308 120 R HA 0.334 4.674 4.340 -0.000 0.000 0.325 120 R C 1.202 177.504 176.300 0.003 0.000 1.161 120 R CA -0.352 55.730 56.100 -0.031 0.000 1.022 120 R CB 0.214 30.512 30.300 -0.003 0.000 1.091 120 R HN 0.603 nan 8.270 nan 0.000 0.497 121 E N 1.164 121.401 120.200 0.063 0.000 2.204 121 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 121 E C 0.800 177.528 176.600 0.214 0.000 0.989 121 E CA 1.264 57.796 56.400 0.219 0.000 0.824 121 E CB 0.321 30.224 29.700 0.339 0.000 0.756 121 E HN 0.555 nan 8.360 nan 0.000 0.477 122 D N 0.565 121.019 120.400 0.090 0.000 2.149 122 D HA -0.113 4.526 4.640 -0.000 0.000 0.201 122 D C 1.984 178.315 176.300 0.052 0.000 0.972 122 D CA 0.666 54.691 54.000 0.042 0.000 0.835 122 D CB -0.433 40.374 40.800 0.012 0.000 0.966 122 D HN 0.068 nan 8.370 nan 0.000 0.476 123 V N 0.778 120.724 119.914 0.053 0.000 2.453 123 V HA -0.165 3.955 4.120 -0.000 0.000 0.247 123 V C 2.576 178.708 176.094 0.064 0.000 1.048 123 V CA 1.089 63.419 62.300 0.051 0.000 1.049 123 V CB -0.589 31.260 31.823 0.043 0.000 0.672 123 V HN 0.143 nan 8.190 nan 0.000 0.457 124 L N 0.650 121.910 121.223 0.062 0.000 2.083 124 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 124 L C 2.386 179.360 176.870 0.173 0.000 1.083 124 L CA 2.143 56.999 54.840 0.028 0.000 0.752 124 L CB -0.838 41.111 42.059 -0.184 0.000 0.899 124 L HN 0.277 nan 8.230 nan 0.000 0.433 125 K N -0.385 120.186 120.400 0.285 0.000 2.026 125 K HA -0.272 4.048 4.320 -0.000 0.000 0.208 125 K C 2.147 178.822 176.600 0.125 0.000 1.048 125 K CA 1.843 58.214 56.287 0.140 0.000 0.929 125 K CB -0.244 32.133 32.500 -0.206 0.000 0.713 125 K HN 0.580 nan 8.250 nan 0.000 0.439 126 E N -0.032 120.218 120.200 0.085 0.000 2.085 126 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 126 E C 1.769 178.426 176.600 0.094 0.000 0.994 126 E CA 1.187 57.638 56.400 0.085 0.000 0.801 126 E CB -0.166 29.566 29.700 0.055 0.000 0.743 126 E HN 0.425 nan 8.360 nan 0.000 0.453 127 A N 0.612 123.468 122.820 0.061 0.000 1.877 127 A HA -0.124 4.195 4.320 -0.000 0.000 0.216 127 A C 2.438 180.030 177.584 0.013 0.000 1.186 127 A CA 1.482 53.487 52.037 -0.054 0.000 0.620 127 A CB -0.736 18.200 19.000 -0.108 0.000 0.822 127 A HN 0.233 nan 8.150 nan 0.000 0.443 128 V N -0.152 119.876 119.914 0.189 0.000 2.392 128 V HA -0.259 3.860 4.120 -0.000 0.000 0.249 128 V C 2.987 179.407 176.094 0.542 0.000 1.059 128 V CA 2.023 64.554 62.300 0.384 0.000 1.051 128 V CB -1.164 31.005 31.823 0.577 0.000 0.658 128 V HN 0.628 nan 8.190 nan 0.000 0.455 129 A N 0.188 123.265 122.820 0.427 0.000 1.874 129 A HA -0.122 4.197 4.320 -0.000 0.000 0.214 129 A C 2.021 179.776 177.584 0.284 0.000 1.189 129 A CA 1.678 53.906 52.037 0.318 0.000 0.615 129 A CB -0.417 18.752 19.000 0.281 0.000 0.830 129 A HN 0.579 nan 8.150 nan 0.000 0.443 130 N N -0.747 118.071 118.700 0.198 0.000 2.405 130 N HA 0.023 4.763 4.740 -0.000 0.000 0.175 130 N C 1.219 176.784 175.510 0.092 0.000 1.051 130 N CA 0.703 53.836 53.050 0.138 0.000 0.899 130 N CB 0.130 38.662 38.487 0.074 0.000 1.000 130 N HN 0.337 nan 8.380 nan 0.000 0.451 131 K N 0.479 120.868 120.400 -0.018 0.000 3.533 131 K HA 0.381 4.701 4.320 -0.000 0.000 0.215 131 K C 0.690 177.109 176.600 -0.301 0.000 1.143 131 K CA 0.292 56.451 56.287 -0.213 0.000 1.479 131 K CB -0.282 31.826 32.500 -0.653 0.000 2.075 131 K HN 0.006 nan 8.250 nan 0.000 0.476 132 V N -3.842 116.078 119.914 0.010 0.000 3.143 132 V HA 0.603 4.723 4.120 -0.000 0.000 0.264 132 V C -0.979 175.104 176.094 -0.018 0.000 1.874 132 V CA -0.829 61.470 62.300 -0.002 0.000 0.968 132 V CB 0.928 32.703 31.823 -0.081 0.000 1.351 132 V HN 0.505 nan 8.190 nan 0.000 0.459 133 G N -0.077 108.740 108.800 0.030 0.000 2.416 133 G HA2 0.931 4.890 3.960 -0.000 0.000 0.329 133 G HA3 0.931 4.890 3.960 -0.000 0.000 0.329 133 G C -0.612 174.293 174.900 0.008 0.000 1.173 133 G CA -0.333 44.779 45.100 0.020 0.000 0.929 133 G HN 2.126 nan 8.290 nan 0.000 0.475 134 V N -1.046 118.849 119.914 -0.031 0.000 3.130 134 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 134 V C -1.159 174.890 176.094 -0.074 0.000 1.158 134 V CA -1.284 60.993 62.300 -0.038 0.000 1.029 134 V CB 2.259 34.056 31.823 -0.042 0.000 1.057 134 V HN 0.566 nan 8.190 nan 0.000 0.436 135 D N 2.076 122.437 120.400 -0.066 0.000 2.441 135 D HA 0.602 5.242 4.640 -0.000 0.000 0.221 135 D C 0.485 176.643 176.300 -0.238 0.000 1.156 135 D CA 0.288 54.237 54.000 -0.085 0.000 0.896 135 D CB 1.133 41.953 40.800 0.032 0.000 1.028 135 D HN 1.014 nan 8.370 nan 0.000 0.509 136 A N 4.556 127.078 122.820 -0.497 0.000 2.610 136 A HA 0.170 4.490 4.320 -0.000 0.000 0.286 136 A C 1.616 178.774 177.584 -0.710 0.000 1.306 136 A CA -0.395 50.995 52.037 -1.079 0.000 0.942 136 A CB 0.001 17.939 19.000 -1.770 0.000 1.112 136 A HN 0.538 nan 8.150 nan 0.000 0.527 137 R N 0.027 120.247 120.500 -0.467 0.000 2.193 137 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 137 R C -0.200 175.953 176.300 -0.245 0.000 1.055 137 R CA 0.385 56.281 56.100 -0.340 0.000 0.995 137 R CB -0.113 29.948 30.300 -0.400 0.000 0.893 137 R HN 0.596 nan 8.270 nan 0.000 0.459 138 H N 1.016 120.138 119.070 0.088 0.000 2.683 138 H HA 0.067 4.622 4.556 -0.000 0.000 0.339 138 H C -1.698 173.839 175.328 0.348 0.000 1.081 138 H CA -2.114 54.063 56.048 0.215 0.000 1.432 138 H CB 0.784 30.665 29.762 0.198 0.000 1.462 138 H HN -0.172 nan 8.280 nan 0.000 0.557 139 P HA -0.249 nan 4.420 nan 0.000 0.218 139 P C 1.706 179.330 177.300 0.540 0.000 1.154 139 P CA 2.410 65.849 63.100 0.565 0.000 0.872 139 P CB 0.179 32.082 31.700 0.338 0.000 0.790 140 S N -1.760 114.218 115.700 0.463 0.000 2.400 140 S HA -0.230 4.240 4.470 -0.000 0.000 0.232 140 S C 1.882 176.787 174.600 0.508 0.000 1.025 140 S CA 0.990 59.475 58.200 0.474 0.000 0.993 140 S CB -1.795 61.695 63.200 0.484 0.000 0.808 140 S HN 0.075 nan 8.310 nan 0.000 0.478 141 F N 2.126 122.224 119.950 0.246 0.000 2.102 141 F HA 0.146 4.673 4.527 -0.000 0.000 0.298 141 F C 0.805 176.665 175.800 0.100 0.000 1.105 141 F CA 0.331 58.246 58.000 -0.141 0.000 1.239 141 F CB -0.399 38.377 39.000 -0.374 0.000 0.991 141 F HN 0.096 nan 8.300 nan 0.000 0.474 148 Y N 2.514 122.759 120.300 -0.090 0.000 2.810 148 Y HA -0.027 4.523 4.550 -0.000 0.000 0.332 148 Y C 1.258 176.997 175.900 -0.269 0.000 1.243 148 Y CA 0.904 58.885 58.100 -0.200 0.000 1.537 148 Y CB 0.467 38.665 38.460 -0.437 0.000 1.265 148 Y HN 0.038 nan 8.280 nan 0.000 0.572 149 R N 2.405 122.348 120.500 -0.928 0.000 2.428 149 R HA 0.204 4.543 4.340 -0.000 0.000 0.193 149 R C -0.311 175.476 176.300 -0.855 0.000 0.852 149 R CA 0.944 56.627 56.100 -0.695 0.000 1.055 149 R CB -0.042 30.054 30.300 -0.340 0.000 1.343 149 R HN 0.727 nan 8.270 nan 0.000 0.655 150 S N -1.824 113.284 115.700 -0.986 0.000 2.661 150 S HA 0.661 5.130 4.470 -0.000 0.000 0.268 150 S C 0.251 174.679 174.600 -0.288 0.000 1.162 150 S CA -0.109 57.769 58.200 -0.538 0.000 0.817 150 S CB 1.811 64.856 63.200 -0.257 0.000 1.141 150 S HN 0.519 nan 8.310 nan 0.000 0.477 151 G N -0.480 108.284 108.800 -0.060 0.000 2.593 151 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.237 151 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.237 151 G C -0.840 174.169 174.900 0.182 0.000 1.312 151 G CA -0.328 44.797 45.100 0.042 0.000 0.896 151 G HN 1.754 nan 8.290 nan 0.000 0.574 152 V N 0.722 120.749 119.914 0.188 0.000 2.357 152 V HA 0.459 4.579 4.120 -0.000 0.000 0.284 152 V C 0.040 176.330 176.094 0.326 0.000 1.018 152 V CA -0.490 61.950 62.300 0.233 0.000 0.841 152 V CB 1.272 33.201 31.823 0.177 0.000 0.991 152 V HN 0.833 nan 8.190 nan 0.000 0.437 153 Y N 6.243 126.687 120.300 0.240 0.000 2.569 153 Y HA 0.309 4.859 4.550 -0.000 0.000 0.332 153 Y C -0.771 175.292 175.900 0.272 0.000 1.120 153 Y CA -0.059 58.186 58.100 0.242 0.000 1.416 153 Y CB 0.112 38.602 38.460 0.049 0.000 1.210 153 Y HN 0.636 nan 8.280 nan 0.000 0.528 154 Y N 6.448 126.528 120.300 -0.366 0.000 2.354 154 Y HA 0.355 4.905 4.550 -0.000 0.000 0.330 154 Y C -0.306 175.357 175.900 -0.395 0.000 1.011 154 Y CA -0.678 57.168 58.100 -0.423 0.000 1.099 154 Y CB 1.264 39.534 38.460 -0.316 0.000 1.179 154 Y HN 0.732 nan 8.280 nan 0.000 0.442 155 E N 2.495 122.250 120.200 -0.742 0.000 3.045 155 E HA 0.284 4.633 4.350 -0.000 0.000 0.219 155 E C -0.890 175.438 176.600 -0.454 0.000 1.168 155 E CA 0.556 56.652 56.400 -0.508 0.000 1.067 155 E CB 0.346 29.807 29.700 -0.398 0.000 2.714 155 E HN 0.610 nan 8.360 nan 0.000 0.562 156 N N 0.800 119.575 118.700 0.125 0.000 2.467 156 N HA -0.126 4.614 4.740 -0.000 0.000 0.294 156 N C -0.357 175.212 175.510 0.098 0.000 1.361 156 N CA 0.886 54.012 53.050 0.127 0.000 0.665 156 N CB -1.444 37.095 38.487 0.087 0.000 0.939 156 N HN 0.314 nan 8.380 nan 0.000 0.520 157 V N -0.019 119.978 119.914 0.139 0.000 2.775 157 V HA 0.462 4.581 4.120 -0.000 0.000 0.299 157 V C 1.400 177.510 176.094 0.026 0.000 1.062 157 V CA 0.116 62.466 62.300 0.083 0.000 1.063 157 V CB 1.897 33.807 31.823 0.146 0.000 0.994 157 V HN 0.777 nan 8.190 nan 0.000 0.483 158 N N 1.034 119.728 118.700 -0.011 0.000 2.075 158 N HA 0.083 4.822 4.740 -0.000 0.000 0.226 158 N C -0.165 175.360 175.510 0.024 0.000 1.343 158 N CA -0.014 53.024 53.050 -0.021 0.000 0.881 158 N CB 0.145 38.608 38.487 -0.039 0.000 1.100 158 N HN 0.876 nan 8.380 nan 0.000 0.495 159 H N 0.433 119.420 119.070 -0.138 0.000 2.547 159 H HA 0.673 5.229 4.556 -0.000 0.000 0.342 159 H C -0.458 174.785 175.328 -0.142 0.000 1.048 159 H CA -0.335 55.617 56.048 -0.160 0.000 1.204 159 H CB 1.625 31.205 29.762 -0.303 0.000 1.493 159 H HN 0.212 nan 8.280 nan 0.000 0.511 160 G N 4.131 112.658 108.800 -0.454 0.000 2.333 160 G HA2 0.514 4.473 3.960 -0.000 0.000 0.290 160 G HA3 0.514 4.473 3.960 -0.000 0.000 0.290 160 G C -0.586 173.989 174.900 -0.541 0.000 1.150 160 G CA 0.116 45.002 45.100 -0.358 0.000 0.895 160 G HN 0.643 nan 8.290 nan 0.000 0.444 169 V N 5.494 125.455 119.914 0.078 0.000 2.408 169 V HA 0.259 4.379 4.120 -0.000 0.000 0.267 169 V C 0.972 177.211 176.094 0.242 0.000 1.047 169 V CA 0.333 62.733 62.300 0.166 0.000 0.937 169 V CB 1.207 33.081 31.823 0.085 0.000 0.999 169 V HN 0.672 nan 8.190 nan 0.000 0.472 170 V N 2.114 122.224 119.914 0.326 0.000 3.483 170 V HA 0.826 4.945 4.120 -0.000 0.000 0.301 170 V C 0.637 177.005 176.094 0.457 0.000 1.389 170 V CA 0.642 63.177 62.300 0.393 0.000 1.101 170 V CB -0.184 31.864 31.823 0.374 0.000 0.971 170 V HN 0.968 nan 8.190 nan 0.000 0.434 171 G N -0.062 108.983 108.800 0.408 0.000 2.321 171 G HA2 0.542 4.502 3.960 -0.000 0.000 0.296 171 G HA3 0.542 4.502 3.960 -0.000 0.000 0.296 171 G C -1.584 173.520 174.900 0.340 0.000 1.287 171 G CA -0.055 45.185 45.100 0.233 0.000 0.846 171 G HN 1.116 nan 8.290 nan 0.000 0.508 172 Y N -2.574 117.765 120.300 0.065 0.000 2.713 172 Y HA 0.881 5.431 4.550 -0.000 0.000 0.335 172 Y C 0.259 175.832 175.900 -0.545 0.000 1.222 172 Y CA -0.499 57.451 58.100 -0.250 0.000 1.061 172 Y CB 1.024 39.287 38.460 -0.327 0.000 1.314 172 Y HN 2.096 nan 8.280 nan 0.000 0.453 173 G N 0.151 108.473 108.800 -0.797 0.000 2.392 173 G HA2 0.367 4.326 3.960 -0.000 0.000 0.260 173 G HA3 0.367 4.326 3.960 -0.000 0.000 0.260 173 G C -2.095 172.365 174.900 -0.733 0.000 1.226 173 G CA -0.255 44.455 45.100 -0.650 0.000 0.913 173 G HN 1.317 nan 8.290 nan 0.000 0.483 174 D N 0.019 120.278 120.400 -0.235 0.000 2.945 174 D HA 0.460 5.099 4.640 -0.000 0.000 0.340 174 D C -0.116 176.333 176.300 0.248 0.000 1.240 174 D CA -0.325 53.682 54.000 0.013 0.000 0.749 174 D CB 0.552 41.329 40.800 -0.037 0.000 1.217 174 D HN 0.460 nan 8.370 nan 0.000 0.514 175 N N -0.174 118.261 118.700 -0.441 0.000 4.149 175 N HA -0.010 4.730 4.740 -0.000 0.000 0.231 175 N C -1.435 173.759 175.510 -0.528 0.000 1.279 175 N CA 0.070 52.801 53.050 -0.531 0.000 0.757 175 N CB 0.502 38.511 38.487 -0.797 0.000 1.534 175 N HN -0.024 nan 8.380 nan 0.000 0.414 176 S N -0.790 114.551 115.700 -0.599 0.000 2.751 176 S HA 0.450 4.920 4.470 -0.000 0.000 0.247 176 S C -0.737 173.684 174.600 -0.298 0.000 1.103 176 S CA -0.647 57.220 58.200 -0.554 0.000 1.090 176 S CB -0.190 62.600 63.200 -0.683 0.000 0.928 176 S HN 0.409 nan 8.310 nan 0.000 0.502 189 H N -0.440 118.728 119.070 0.164 0.000 2.521 189 H HA -0.020 4.535 4.556 -0.000 0.000 0.286 189 H C 2.244 177.671 175.328 0.165 0.000 1.034 189 H CA 1.506 57.643 56.048 0.149 0.000 1.278 189 H CB 0.331 30.154 29.762 0.101 0.000 1.386 189 H HN 0.425 nan 8.280 nan 0.000 0.567 190 N N 0.226 119.095 118.700 0.283 0.000 2.309 190 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 190 N C 0.205 175.862 175.510 0.246 0.000 1.018 190 N CA 0.036 53.220 53.050 0.224 0.000 0.876 190 N CB -0.055 38.551 38.487 0.199 0.000 0.972 190 N HN 0.207 nan 8.380 nan 0.000 0.434 191 F N 0.954 121.024 119.950 0.200 0.000 2.484 191 F HA 0.340 4.867 4.527 -0.000 0.000 0.360 191 F C 1.456 177.354 175.800 0.163 0.000 1.101 191 F CA 0.528 58.656 58.000 0.214 0.000 1.251 191 F CB 0.182 39.358 39.000 0.293 0.000 1.132 191 F HN 0.281 nan 8.300 nan 0.000 0.570 192 G N 5.183 113.436 108.800 -0.913 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 -0.182 174.629 174.900 -0.148 0.000 1.295 192 G CA 0.579 45.337 45.100 -0.570 0.000 0.999 192 G HN 0.803 nan 8.290 nan 0.000 0.548 193 E N 1.791 122.016 120.200 0.042 0.000 1.986 193 E HA 0.381 4.731 4.350 -0.000 0.000 0.264 193 E C -0.050 176.677 176.600 0.211 0.000 1.023 193 E CA -0.130 56.326 56.400 0.093 0.000 0.834 193 E CB 0.485 30.245 29.700 0.099 0.000 1.111 193 E HN 0.410 nan 8.360 nan 0.000 0.417 194 E N 1.363 121.680 120.200 0.196 0.000 2.586 194 E HA -0.264 4.086 4.350 -0.000 0.000 0.259 194 E C 0.752 177.569 176.600 0.362 0.000 1.107 194 E CA 1.146 57.725 56.400 0.299 0.000 0.754 194 E CB -1.687 28.188 29.700 0.292 0.000 1.335 194 E HN 1.048 nan 8.360 nan 0.000 0.411 195 G N -1.836 107.130 108.800 0.277 0.000 2.194 195 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.236 195 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.236 195 G C -0.042 174.908 174.900 0.083 0.000 0.987 195 G CA 0.255 45.458 45.100 0.172 0.000 0.635 195 G HN 0.221 nan 8.290 nan 0.000 0.520 196 Y N -0.327 120.092 120.300 0.199 0.000 2.534 196 Y HA 0.817 5.367 4.550 -0.000 0.000 0.329 196 Y C 0.464 176.436 175.900 0.121 0.000 1.154 196 Y CA -0.991 57.204 58.100 0.158 0.000 1.192 196 Y CB 1.703 40.226 38.460 0.105 0.000 1.275 196 Y HN 0.259 nan 8.280 nan 0.000 0.491 197 I N 1.593 122.266 120.570 0.173 0.000 2.607 197 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 197 I C -1.325 174.709 176.117 -0.138 0.000 1.129 197 I CA -0.861 60.275 61.300 -0.274 0.000 1.042 197 I CB 1.312 38.918 38.000 -0.658 0.000 1.242 197 I HN 0.611 nan 8.210 nan 0.000 0.421 198 R N 7.913 128.317 120.500 -0.160 0.000 2.221 198 R HA 0.553 4.893 4.340 -0.000 0.000 0.327 198 R C -0.983 175.392 176.300 0.124 0.000 1.033 198 R CA -0.369 55.743 56.100 0.020 0.000 0.887 198 R CB 1.212 31.381 30.300 -0.218 0.000 1.057 198 R HN 0.570 nan 8.270 nan 0.000 0.455 199 M N 1.843 121.638 119.600 0.324 0.000 2.436 199 M HA 0.347 4.827 4.480 -0.000 0.000 0.331 199 M C 0.142 176.730 176.300 0.480 0.000 1.135 199 M CA -0.850 54.711 55.300 0.434 0.000 0.987 199 M CB 2.156 35.033 32.600 0.461 0.000 1.687 199 M HN 0.639 nan 8.290 nan 0.000 0.445 200 A N 3.014 126.082 122.820 0.415 0.000 2.591 200 A HA 0.067 4.387 4.320 -0.000 0.000 0.244 200 A C -0.012 177.755 177.584 0.305 0.000 1.031 200 A CA 0.638 52.840 52.037 0.275 0.000 0.767 200 A CB -0.073 19.008 19.000 0.135 0.000 0.942 200 A HN 0.896 nan 8.150 nan 0.000 0.514 201 R N 2.621 123.159 120.500 0.063 0.000 2.589 201 R HA 0.379 4.719 4.340 -0.000 0.000 0.293 201 R C -0.171 176.091 176.300 -0.065 0.000 0.963 201 R CA -0.520 55.490 56.100 -0.150 0.000 0.905 201 R CB 0.500 30.288 30.300 -0.854 0.000 1.144 201 R HN 0.846 nan 8.270 nan 0.000 0.459 202 N N 2.448 121.171 118.700 0.038 0.000 2.754 202 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 202 N C -0.579 174.958 175.510 0.045 0.000 1.093 202 N CA 0.880 53.944 53.050 0.024 0.000 0.699 202 N CB -0.417 38.028 38.487 -0.071 0.000 1.016 202 N HN 0.694 nan 8.380 nan 0.000 0.552 203 K N -1.697 118.773 120.400 0.117 0.000 2.474 203 K HA 0.319 4.638 4.320 -0.000 0.000 0.202 203 K C 0.974 177.690 176.600 0.194 0.000 1.248 203 K CA 0.422 56.786 56.287 0.127 0.000 0.946 203 K CB 0.871 33.451 32.500 0.132 0.000 1.102 203 K HN 0.135 nan 8.250 nan 0.000 0.541 204 S N -1.001 114.382 115.700 -0.527 0.000 4.026 204 S HA 0.240 4.709 4.470 -0.000 0.000 0.198 204 S C -0.631 173.420 174.600 -0.915 0.000 1.069 204 S CA -0.376 57.226 58.200 -0.996 0.000 1.200 204 S CB 0.502 63.340 63.200 -0.604 0.000 1.385 204 S HN 0.095 nan 8.310 nan 0.000 0.449 205 F N 2.985 122.916 119.950 -0.032 0.000 2.660 205 F HA 0.483 5.010 4.527 -0.000 0.000 0.352 205 F C -3.112 172.705 175.800 0.029 0.000 1.257 205 F CA -1.684 56.348 58.000 0.053 0.000 1.200 205 F CB 1.276 40.335 39.000 0.099 0.000 1.473 205 F HN -0.016 nan 8.300 nan 0.000 0.561 206 P HA 0.555 nan 4.420 nan 0.000 0.290 206 P C -0.488 176.928 177.300 0.193 0.000 1.275 206 P CA -0.395 62.768 63.100 0.105 0.000 0.841 206 P CB 2.047 33.753 31.700 0.011 0.000 1.042 216 P HA 0.524 nan 4.420 nan 0.000 0.283 216 P C -1.325 175.850 177.300 -0.209 0.000 1.278 216 P CA -0.238 62.498 63.100 -0.607 0.000 0.834 216 P CB 2.735 33.879 31.700 -0.928 0.000 1.150 217 E N -0.187 119.917 120.200 -0.160 0.000 2.383 217 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 217 E C -0.492 176.074 176.600 -0.057 0.000 0.918 217 E CA -0.747 55.618 56.400 -0.060 0.000 0.764 217 E CB 2.090 31.777 29.700 -0.023 0.000 1.252 217 E HN 0.349 nan 8.360 nan 0.000 0.449 9274 K N 0.000 120.422 120.400 0.037 0.000 2.780 9274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 9274 K CA 0.000 56.066 56.287 -0.368 0.000 0.838 9274 K CB 0.000 32.347 32.500 -0.255 0.000 1.064 9274 K HN 0.000 nan 8.250 nan 0.000 0.543