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 2fra_1_A 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 0.000 176.905 176.870 0.058 0.000 1.165 1 L CA 0.000 54.871 54.840 0.052 0.000 0.813 1 L CB 0.000 42.098 42.059 0.064 0.000 0.961 2 P HA 0.129 nan 4.420 nan 0.000 0.269 2 P C -0.433 176.925 177.300 0.096 0.000 1.209 2 P CA -0.184 62.935 63.100 0.032 0.000 0.776 2 P CB 1.048 32.726 31.700 -0.037 0.000 0.876 3 D N -0.023 120.399 120.400 0.036 0.000 2.144 3 D HA -0.072 4.568 4.640 0.000 0.000 0.199 3 D C 0.788 177.142 176.300 0.091 0.000 0.984 3 D CA 1.378 55.408 54.000 0.049 0.000 0.834 3 D CB 0.014 40.806 40.800 -0.015 0.000 0.955 3 D HN 0.541 nan 8.370 nan 0.000 0.465 4 S N -1.064 114.590 115.700 -0.075 0.000 2.569 4 S HA 0.712 5.182 4.470 0.000 0.000 0.280 4 S C -0.705 173.569 174.600 -0.542 0.000 1.111 4 S CA -0.899 57.120 58.200 -0.301 0.000 0.887 4 S CB 2.954 66.036 63.200 -0.197 0.000 1.095 4 S HN -0.152 nan 8.310 nan 0.000 0.476 5 V N 1.214 120.635 119.914 -0.821 0.000 2.851 5 V HA 0.654 4.774 4.120 0.000 0.000 0.307 5 V C -1.682 174.125 176.094 -0.478 0.000 1.129 5 V CA -0.518 61.349 62.300 -0.721 0.000 0.932 5 V CB 2.154 33.434 31.823 -0.906 0.000 1.024 5 V HN 1.061 nan 8.190 nan 0.000 0.426 6 D N 2.200 122.356 120.400 -0.407 0.000 2.323 6 D HA 0.248 4.888 4.640 0.000 0.000 0.242 6 D C 0.062 176.239 176.300 -0.205 0.000 1.347 6 D CA -0.422 53.458 54.000 -0.200 0.000 0.988 6 D CB 0.992 41.713 40.800 -0.130 0.000 1.314 6 D HN 0.511 nan 8.370 nan 0.000 0.564 7 W N 2.358 123.648 121.300 -0.016 0.000 2.538 7 W HA -0.001 4.659 4.660 0.000 0.000 0.254 7 W C 2.118 178.643 176.519 0.011 0.000 1.249 7 W CA 0.132 57.479 57.345 0.004 0.000 1.253 7 W CB 0.164 29.644 29.460 0.033 0.000 1.130 7 W HN 0.280 nan 8.180 nan 0.000 0.618 8 R N 0.205 120.797 120.500 0.153 0.000 2.148 8 R HA -0.103 4.237 4.340 0.000 0.000 0.223 8 R C 1.602 177.930 176.300 0.046 0.000 1.088 8 R CA 1.241 57.398 56.100 0.095 0.000 0.985 8 R CB -0.315 29.989 30.300 0.007 0.000 0.880 8 R HN 0.342 nan 8.270 nan 0.000 0.451 9 E N 0.639 120.833 120.200 -0.009 0.000 2.347 9 E HA -0.127 4.223 4.350 0.000 0.000 0.196 9 E C 0.876 177.467 176.600 -0.014 0.000 1.008 9 E CA 0.814 57.192 56.400 -0.036 0.000 0.852 9 E CB 0.178 29.822 29.700 -0.092 0.000 0.783 9 E HN 0.287 nan 8.360 nan 0.000 0.505 10 K N -0.166 120.250 120.400 0.028 0.000 2.397 10 K HA 0.155 4.475 4.320 0.000 0.000 0.202 10 K C 0.679 177.356 176.600 0.129 0.000 1.022 10 K CA 0.317 56.650 56.287 0.075 0.000 1.141 10 K CB 0.962 33.533 32.500 0.118 0.000 0.857 10 K HN 0.119 nan 8.250 nan 0.000 0.514 11 G N 1.069 109.934 108.800 0.109 0.000 2.283 11 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 11 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 11 G C 0.496 175.473 174.900 0.130 0.000 1.029 11 G CA 0.306 45.468 45.100 0.103 0.000 0.840 11 G HN 0.470 nan 8.290 nan 0.000 0.505 12 C N -0.254 119.158 119.300 0.186 0.000 2.884 12 C HA 0.514 4.974 4.460 0.000 0.000 0.287 12 C C 0.968 176.037 174.990 0.132 0.000 1.310 12 C CA -0.212 58.902 59.018 0.160 0.000 1.725 12 C CB -0.553 27.313 27.740 0.209 0.000 2.060 12 C HN 0.423 nan 8.230 nan 0.000 0.618 13 V N 1.872 121.877 119.914 0.152 0.000 2.483 13 V HA 0.391 4.511 4.120 0.000 0.000 0.297 13 V C 0.601 176.777 176.094 0.137 0.000 1.027 13 V CA -0.266 62.128 62.300 0.157 0.000 0.855 13 V CB 1.593 33.552 31.823 0.227 0.000 0.995 13 V HN 0.478 nan 8.190 nan 0.000 0.424 14 T N 1.373 115.994 114.554 0.111 0.000 2.726 14 T HA 0.345 4.695 4.350 0.000 0.000 0.294 14 T C 0.229 174.995 174.700 0.110 0.000 1.013 14 T CA -0.577 61.580 62.100 0.096 0.000 0.996 14 T CB 0.739 69.653 68.868 0.077 0.000 1.016 14 T HN 0.859 nan 8.240 nan 0.000 0.529 15 E N 0.261 120.517 120.200 0.093 0.000 2.390 15 E HA 0.254 4.604 4.350 0.000 0.000 0.261 15 E C -0.520 176.120 176.600 0.067 0.000 1.076 15 E CA -0.928 55.531 56.400 0.098 0.000 0.905 15 E CB 0.538 30.285 29.700 0.078 0.000 0.984 15 E HN 0.424 nan 8.360 nan 0.000 0.427 16 V N 2.910 122.862 119.914 0.064 0.000 2.694 16 V HA -0.026 4.094 4.120 0.000 0.000 0.306 16 V C 0.594 176.677 176.094 -0.019 0.000 1.054 16 V CA 0.308 62.594 62.300 -0.024 0.000 1.161 16 V CB 0.262 32.079 31.823 -0.009 0.000 0.916 16 V HN 0.599 nan 8.190 nan 0.000 0.490 17 K N 3.467 123.765 120.400 -0.170 0.000 2.139 17 K HA 0.430 4.750 4.320 0.000 0.000 0.243 17 K C -0.889 175.523 176.600 -0.314 0.000 0.983 17 K CA -0.697 55.422 56.287 -0.280 0.000 0.890 17 K CB 1.774 33.921 32.500 -0.589 0.000 1.090 17 K HN 0.662 nan 8.250 nan 0.000 0.445 18 Y N 2.078 122.154 120.300 -0.373 0.000 2.376 18 Y HA 0.056 4.606 4.550 0.000 0.000 0.326 18 Y C 1.348 177.123 175.900 -0.208 0.000 0.970 18 Y CA -0.243 57.725 58.100 -0.220 0.000 1.248 18 Y CB 1.062 39.484 38.460 -0.064 0.000 1.117 18 Y HN 0.603 nan 8.280 nan 0.000 0.476 19 Q N 4.478 123.923 119.800 -0.592 0.000 2.369 19 Q HA 0.241 4.581 4.340 0.000 0.000 0.206 19 Q C 1.145 177.106 176.000 -0.065 0.000 0.963 19 Q CA 0.746 56.423 55.803 -0.210 0.000 0.894 19 Q CB 0.181 28.908 28.738 -0.018 0.000 0.965 19 Q HN 0.928 nan 8.270 nan 0.000 0.475 20 G N 1.106 109.474 108.800 -0.721 0.000 2.552 20 G HA2 -0.341 3.619 3.960 0.000 0.000 0.265 20 G HA3 -0.341 3.619 3.960 0.000 0.000 0.265 20 G C 0.269 175.046 174.900 -0.205 0.000 1.234 20 G CA 0.140 44.959 45.100 -0.469 0.000 0.944 20 G HN 0.335 nan 8.290 nan 0.000 0.568 21 S N -0.497 115.158 115.700 -0.074 0.000 2.701 21 S HA 0.267 4.737 4.470 0.000 0.000 0.220 21 S C 0.680 175.277 174.600 -0.004 0.000 0.954 21 S CA 0.657 58.827 58.200 -0.051 0.000 0.936 21 S CB -0.502 62.676 63.200 -0.036 0.000 0.777 21 S HN 1.066 nan 8.310 nan 0.000 0.518 22 c N 2.329 120.957 118.600 0.046 0.000 2.273 22 c HA 0.684 5.254 4.570 0.000 0.000 0.328 22 c C 1.286 175.468 174.090 0.154 0.000 1.275 22 c CA -0.970 55.417 56.329 0.098 0.000 1.704 22 c CB -0.648 41.932 42.510 0.116 0.000 2.326 22 c HN 0.477 nan 8.230 nan 0.000 0.517 23 G N 4.834 113.719 108.800 0.142 0.000 2.924 23 G HA2 0.420 4.380 3.960 0.000 0.000 0.273 23 G HA3 0.420 4.380 3.960 0.000 0.000 0.273 23 G C 0.706 175.759 174.900 0.256 0.000 0.734 23 G CA 0.452 45.667 45.100 0.192 0.000 2.065 23 G HN 1.345 nan 8.290 nan 0.000 0.580 24 A N 0.781 123.703 122.820 0.169 0.000 2.545 24 A HA 0.237 4.557 4.320 0.000 0.000 0.277 24 A C 2.147 179.578 177.584 -0.256 0.000 1.301 24 A CA 0.495 52.434 52.037 -0.165 0.000 0.935 24 A CB -0.758 18.149 19.000 -0.155 0.000 1.093 24 A HN 0.984 nan 8.150 nan 0.000 0.519 25 C N -0.915 118.415 119.300 0.050 0.000 2.401 25 C HA -0.187 4.273 4.460 0.000 0.000 0.276 25 C C 2.518 177.420 174.990 -0.146 0.000 1.233 25 C CA 1.079 60.098 59.018 0.001 0.000 1.753 25 C CB -1.908 25.812 27.740 -0.033 0.000 2.029 25 C HN 0.860 nan 8.230 nan 0.000 0.478 26 W N 2.535 123.743 121.300 -0.154 0.000 2.342 26 W HA 0.014 4.674 4.660 0.000 0.000 0.297 26 W C 2.246 178.617 176.519 -0.246 0.000 1.213 26 W CA 1.467 58.683 57.345 -0.215 0.000 1.251 26 W CB -1.607 27.712 29.460 -0.235 0.000 1.136 26 W HN 0.498 nan 8.180 nan 0.000 0.526 27 A N 0.687 122.724 122.820 -1.305 0.000 1.930 27 A HA -0.049 4.271 4.320 0.000 0.000 0.217 27 A C 1.925 179.040 177.584 -0.781 0.000 1.175 27 A CA 1.320 52.598 52.037 -1.264 0.000 0.627 27 A CB -1.376 16.604 19.000 -1.699 0.000 0.815 27 A HN 0.237 nan 8.150 nan 0.000 0.443 28 F N -0.247 119.394 119.950 -0.514 0.000 2.206 28 F HA -0.108 4.419 4.527 0.000 0.000 0.298 28 F C 2.947 178.592 175.800 -0.258 0.000 1.090 28 F CA 1.342 59.125 58.000 -0.362 0.000 1.323 28 F CB -0.140 38.645 39.000 -0.359 0.000 1.028 28 F HN 0.275 nan 8.300 nan 0.000 0.492 29 S N 0.068 115.710 115.700 -0.096 0.000 2.356 29 S HA -0.192 4.278 4.470 0.000 0.000 0.223 29 S C 2.319 176.893 174.600 -0.043 0.000 1.032 29 S CA 1.219 59.373 58.200 -0.075 0.000 1.005 29 S CB -0.546 62.593 63.200 -0.102 0.000 0.867 29 S HN 0.297 nan 8.310 nan 0.000 0.449 30 A N 1.463 124.194 122.820 -0.149 0.000 1.858 30 A HA -0.059 4.261 4.320 0.000 0.000 0.216 30 A C 2.487 180.118 177.584 0.079 0.000 1.190 30 A CA 2.236 54.187 52.037 -0.144 0.000 0.617 30 A CB -1.418 17.323 19.000 -0.432 0.000 0.827 30 A HN 1.003 nan 8.150 nan 0.000 0.443 31 V N -1.603 118.278 119.914 -0.054 0.000 2.407 31 V HA -0.050 4.070 4.120 0.000 0.000 0.248 31 V C 2.359 178.478 176.094 0.042 0.000 1.055 31 V CA 2.105 64.400 62.300 -0.009 0.000 1.049 31 V CB -1.836 29.927 31.823 -0.099 0.000 0.662 31 V HN 0.437 nan 8.190 nan 0.000 0.455 32 G N 0.075 108.899 108.800 0.040 0.000 2.440 32 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 32 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 32 G C 1.731 176.665 174.900 0.058 0.000 1.154 32 G CA 1.355 46.486 45.100 0.052 0.000 0.767 32 G HN 0.913 nan 8.290 nan 0.000 0.552 33 A N 0.241 123.123 122.820 0.103 0.000 1.898 33 A HA 0.114 4.434 4.320 0.000 0.000 0.216 33 A C 2.333 179.939 177.584 0.038 0.000 1.181 33 A CA 1.582 53.676 52.037 0.095 0.000 0.620 33 A CB -0.411 18.735 19.000 0.244 0.000 0.819 33 A HN 0.399 nan 8.150 nan 0.000 0.442 34 L N 0.156 121.432 121.223 0.089 0.000 2.141 34 L HA -0.083 4.257 4.340 0.000 0.000 0.209 34 L C 2.116 178.994 176.870 0.013 0.000 1.094 34 L CA 2.075 56.936 54.840 0.035 0.000 0.763 34 L CB -0.636 41.475 42.059 0.087 0.000 0.908 34 L HN 0.513 nan 8.230 nan 0.000 0.437 35 E N -0.487 119.729 120.200 0.026 0.000 2.085 35 E HA -0.259 4.091 4.350 0.000 0.000 0.194 35 E C 2.179 178.779 176.600 -0.000 0.000 0.994 35 E CA 1.260 57.673 56.400 0.023 0.000 0.801 35 E CB -0.303 29.420 29.700 0.038 0.000 0.743 35 E HN 0.651 nan 8.360 nan 0.000 0.453 36 A N 1.154 123.952 122.820 -0.037 0.000 1.877 36 A HA -0.220 4.100 4.320 0.000 0.000 0.216 36 A C 2.128 179.644 177.584 -0.114 0.000 1.186 36 A CA 1.172 53.150 52.037 -0.099 0.000 0.620 36 A CB -0.301 18.558 19.000 -0.235 0.000 0.822 36 A HN 0.096 nan 8.150 nan 0.000 0.443 37 Q N -0.764 118.971 119.800 -0.109 0.000 2.084 37 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 37 Q C 2.112 178.090 176.000 -0.036 0.000 0.978 37 Q CA 1.473 57.225 55.803 -0.084 0.000 0.844 37 Q CB -0.825 27.871 28.738 -0.069 0.000 0.898 37 Q HN 0.580 nan 8.270 nan 0.000 0.426 38 L N 1.419 122.633 121.223 -0.015 0.000 2.042 38 L HA -0.208 4.132 4.340 0.000 0.000 0.210 38 L C 2.261 179.139 176.870 0.014 0.000 1.076 38 L CA 1.975 56.819 54.840 0.007 0.000 0.749 38 L CB -0.539 41.532 42.059 0.020 0.000 0.893 38 L HN 0.049 nan 8.230 nan 0.000 0.432 39 K N -0.304 120.104 120.400 0.014 0.000 2.057 39 K HA -0.122 4.198 4.320 0.000 0.000 0.207 39 K C 1.957 178.577 176.600 0.034 0.000 1.049 39 K CA 1.813 58.118 56.287 0.031 0.000 0.931 39 K CB -0.580 31.946 32.500 0.043 0.000 0.714 39 K HN 0.451 nan 8.250 nan 0.000 0.440 40 L N 0.013 121.246 121.223 0.017 0.000 2.141 40 L HA -0.122 4.218 4.340 0.000 0.000 0.209 40 L C 2.786 179.672 176.870 0.027 0.000 1.094 40 L CA 1.785 56.642 54.840 0.029 0.000 0.763 40 L CB -0.625 41.434 42.059 -0.001 0.000 0.908 40 L HN 0.330 nan 8.230 nan 0.000 0.437 41 K N -0.113 120.296 120.400 0.016 0.000 2.137 41 K HA -0.060 4.260 4.320 0.000 0.000 0.202 41 K C 1.991 178.605 176.600 0.022 0.000 1.052 41 K CA 1.501 57.798 56.287 0.017 0.000 0.961 41 K CB -1.032 31.475 32.500 0.011 0.000 0.741 41 K HN 0.505 nan 8.250 nan 0.000 0.452 42 T N -5.465 109.104 114.554 0.025 0.000 2.990 42 T HA 0.378 4.728 4.350 0.000 0.000 0.250 42 T C 1.781 176.499 174.700 0.030 0.000 1.041 42 T CA 1.246 63.362 62.100 0.027 0.000 1.010 42 T CB 0.591 69.476 68.868 0.028 0.000 1.003 42 T HN 1.346 nan 8.240 nan 0.000 0.499 43 G N 1.580 110.400 108.800 0.034 0.000 2.176 43 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 43 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 43 G C -0.100 174.823 174.900 0.039 0.000 0.979 43 G CA 0.095 45.218 45.100 0.038 0.000 0.641 43 G HN 0.672 nan 8.290 nan 0.000 0.530 44 K N -0.032 120.391 120.400 0.037 0.000 2.206 44 K HA 0.626 4.946 4.320 0.000 0.000 0.264 44 K C -0.696 175.929 176.600 0.042 0.000 0.967 44 K CA -0.976 55.334 56.287 0.039 0.000 0.844 44 K CB 2.294 34.816 32.500 0.037 0.000 1.099 44 K HN 0.097 nan 8.250 nan 0.000 0.441 45 L N 4.315 125.565 121.223 0.046 0.000 2.260 45 L HA 0.297 4.637 4.340 0.000 0.000 0.289 45 L C -1.203 175.696 176.870 0.048 0.000 1.057 45 L CA -0.250 54.620 54.840 0.050 0.000 0.811 45 L CB 1.070 43.163 42.059 0.057 0.000 1.184 45 L HN 0.327 nan 8.230 nan 0.000 0.429 46 V N 3.888 123.831 119.914 0.048 0.000 2.638 46 V HA 0.432 4.552 4.120 0.000 0.000 0.306 46 V C 0.095 176.220 176.094 0.051 0.000 1.052 46 V CA -0.722 61.608 62.300 0.049 0.000 0.885 46 V CB 1.962 33.815 31.823 0.050 0.000 0.999 46 V HN 0.775 nan 8.190 nan 0.000 0.424 47 S N 5.272 121.005 115.700 0.054 0.000 2.531 47 S HA 0.525 4.995 4.470 0.000 0.000 0.279 47 S C -0.128 174.501 174.600 0.048 0.000 1.305 47 S CA -0.259 57.974 58.200 0.056 0.000 1.058 47 S CB 0.202 63.441 63.200 0.065 0.000 0.899 47 S HN 0.459 nan 8.310 nan 0.000 0.493 48 L N 1.903 123.147 121.223 0.034 0.000 2.375 48 L HA 0.449 4.789 4.340 0.000 0.000 0.268 48 L C 0.788 177.641 176.870 -0.027 0.000 1.058 48 L CA -0.686 54.165 54.840 0.019 0.000 0.803 48 L CB 1.130 43.200 42.059 0.018 0.000 1.212 48 L HN 0.501 nan 8.230 nan 0.000 0.451 49 S N 0.565 116.241 115.700 -0.040 0.000 2.423 49 S HA 0.249 4.719 4.470 0.000 0.000 0.302 49 S C 0.940 175.364 174.600 -0.294 0.000 1.143 49 S CA -0.133 57.990 58.200 -0.129 0.000 1.080 49 S CB 0.721 63.844 63.200 -0.128 0.000 1.081 49 S HN 0.678 nan 8.310 nan 0.000 0.522 50 A N 4.535 127.113 122.820 -0.405 0.000 1.968 50 A HA -0.052 4.268 4.320 0.000 0.000 0.217 50 A C 2.051 179.299 177.584 -0.559 0.000 1.169 50 A CA 1.358 52.963 52.037 -0.720 0.000 0.638 50 A CB -0.624 17.471 19.000 -1.509 0.000 0.812 50 A HN 0.760 nan 8.150 nan 0.000 0.446 51 Q N 0.595 120.198 119.800 -0.327 0.000 2.124 51 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 51 Q C 1.777 177.410 176.000 -0.612 0.000 0.977 51 Q CA 2.102 57.736 55.803 -0.283 0.000 0.850 51 Q CB -0.658 28.022 28.738 -0.097 0.000 0.901 51 Q HN 0.817 nan 8.270 nan 0.000 0.429 52 N N -1.216 116.939 118.700 -0.908 0.000 2.094 52 N HA -0.175 4.565 4.740 0.000 0.000 0.191 52 N C 1.535 176.764 175.510 -0.467 0.000 1.023 52 N CA 1.268 53.791 53.050 -0.878 0.000 0.857 52 N CB -0.067 38.136 38.487 -0.474 0.000 1.013 52 N HN 0.280 nan 8.380 nan 0.000 0.426 53 L N 0.005 120.958 121.223 -0.451 0.000 2.056 53 L HA -0.105 4.235 4.340 0.000 0.000 0.207 53 L C 2.363 179.054 176.870 -0.298 0.000 1.078 53 L CA 0.569 55.139 54.840 -0.449 0.000 0.749 53 L CB -0.467 41.294 42.059 -0.497 0.000 0.901 53 L HN 0.092 nan 8.230 nan 0.000 0.433 54 V N 0.200 119.918 119.914 -0.328 0.000 2.287 54 V HA -0.315 3.805 4.120 0.000 0.000 0.248 54 V C 2.022 178.103 176.094 -0.022 0.000 1.053 54 V CA 2.107 64.351 62.300 -0.093 0.000 1.027 54 V CB -0.494 31.255 31.823 -0.124 0.000 0.646 54 V HN 0.468 nan 8.190 nan 0.000 0.447 55 D N -1.290 119.061 120.400 -0.082 0.000 2.234 55 D HA -0.054 4.586 4.640 0.000 0.000 0.205 55 D C 1.879 178.164 176.300 -0.024 0.000 0.962 55 D CA 1.384 55.384 54.000 -0.000 0.000 0.855 55 D CB -0.079 40.790 40.800 0.115 0.000 0.951 55 D HN 0.521 nan 8.370 nan 0.000 0.500 56 c N -0.676 117.824 118.600 -0.166 0.000 2.628 56 c HA 0.235 4.805 4.570 0.000 0.000 0.393 56 c C 1.307 175.092 174.090 -0.508 0.000 1.328 56 c CA -0.603 55.571 56.329 -0.258 0.000 2.079 56 c CB 0.006 42.377 42.510 -0.232 0.000 2.663 56 c HN 0.112 nan 8.230 nan 0.000 0.557 57 S N -0.739 114.508 115.700 -0.756 0.000 2.562 57 S HA 0.453 4.923 4.470 0.000 0.000 0.275 57 S C -0.328 174.213 174.600 -0.099 0.000 1.281 57 S CA 0.158 57.987 58.200 -0.618 0.000 1.045 57 S CB -0.068 62.782 63.200 -0.583 0.000 0.962 57 S HN 0.605 nan 8.310 nan 0.000 0.503 58 Y N 1.166 121.459 120.300 -0.012 0.000 4.954 58 Y HA -0.171 4.379 4.550 0.000 0.000 0.261 58 Y C 1.235 177.121 175.900 -0.023 0.000 0.922 58 Y CA 0.740 58.831 58.100 -0.014 0.000 1.908 58 Y CB -1.710 36.747 38.460 -0.005 0.000 1.374 58 Y HN 1.253 nan 8.280 nan 0.000 0.586 59 G N 0.251 109.072 108.800 0.036 0.000 2.179 59 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 59 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 59 G C -0.115 174.754 174.900 -0.052 0.000 1.010 59 G CA 0.410 45.537 45.100 0.045 0.000 0.736 59 G HN 0.436 nan 8.290 nan 0.000 0.513 60 N N -0.240 118.362 118.700 -0.163 0.000 2.430 60 N HA 0.561 5.301 4.740 0.000 0.000 0.298 60 N C 0.421 175.752 175.510 -0.299 0.000 1.130 60 N CA -0.501 52.279 53.050 -0.450 0.000 0.894 60 N CB 1.269 39.317 38.487 -0.733 0.000 1.209 60 N HN 0.255 nan 8.380 nan 0.000 0.503 61 K N 0.570 120.768 120.400 -0.336 0.000 2.896 61 K HA 0.279 4.599 4.320 0.000 0.000 0.210 61 K C 0.876 177.456 176.600 -0.034 0.000 1.116 61 K CA -0.406 55.790 56.287 -0.151 0.000 1.050 61 K CB 0.450 32.862 32.500 -0.147 0.000 0.812 61 K HN 0.808 nan 8.250 nan 0.000 0.462 62 G N 1.239 110.086 108.800 0.078 0.000 2.665 62 G HA2 -0.412 3.548 3.960 0.000 0.000 0.326 62 G HA3 -0.412 3.548 3.960 0.000 0.000 0.326 62 G C 1.099 176.182 174.900 0.305 0.000 1.231 62 G CA 0.649 45.908 45.100 0.265 0.000 0.992 62 G HN 0.434 nan 8.290 nan 0.000 0.549 63 c N 1.655 120.351 118.600 0.159 0.000 2.485 63 c HA 0.157 4.727 4.570 0.000 0.000 0.283 63 c C 1.925 176.084 174.090 0.115 0.000 1.478 63 c CA 0.926 57.337 56.329 0.137 0.000 1.741 63 c CB -1.408 41.142 42.510 0.067 0.000 1.675 63 c HN 0.540 nan 8.230 nan 0.000 0.573 64 N N 0.437 119.185 118.700 0.080 0.000 2.234 64 N HA 0.280 5.020 4.740 0.000 0.000 0.227 64 N C 0.546 176.031 175.510 -0.041 0.000 1.151 64 N CA 0.732 53.791 53.050 0.014 0.000 0.865 64 N CB 0.791 39.263 38.487 -0.025 0.000 1.066 64 N HN 0.593 nan 8.380 nan 0.000 0.515 65 G N -0.910 107.898 108.800 0.013 0.000 2.570 65 G HA2 0.281 4.241 3.960 0.000 0.000 0.686 65 G HA3 0.281 4.241 3.960 0.000 0.000 0.686 65 G C -0.507 173.860 174.900 -0.888 0.000 1.257 65 G CA -0.609 44.354 45.100 -0.229 0.000 0.846 65 G HN 0.442 nan 8.290 nan 0.000 0.627 66 G N -1.243 106.649 108.800 -1.513 0.000 2.488 66 G HA2 0.744 4.704 3.960 0.000 0.000 0.301 66 G HA3 0.744 4.704 3.960 0.000 0.000 0.301 66 G C -1.412 172.692 174.900 -1.327 0.000 1.339 66 G CA -0.611 43.288 45.100 -2.001 0.000 0.803 66 G HN 1.053 nan 8.290 nan 0.000 0.482 67 F N -0.031 119.508 119.950 -0.685 0.000 2.480 67 F HA 0.522 5.049 4.527 0.000 0.000 0.329 67 F C 1.443 177.118 175.800 -0.208 0.000 1.091 67 F CA -0.922 56.881 58.000 -0.328 0.000 0.972 67 F CB 2.344 41.173 39.000 -0.285 0.000 1.150 67 F HN 0.277 nan 8.300 nan 0.000 0.467 68 M N 0.364 119.955 119.600 -0.016 0.000 2.200 68 M HA -0.093 4.387 4.480 0.000 0.000 0.265 68 M C 2.255 178.127 176.300 -0.713 0.000 1.066 68 M CA 1.628 56.722 55.300 -0.343 0.000 1.127 68 M CB -0.744 31.676 32.600 -0.301 0.000 1.379 68 M HN 0.788 nan 8.290 nan 0.000 0.420 69 T N -2.213 112.120 114.554 -0.369 0.000 2.708 69 T HA -0.070 4.280 4.350 0.000 0.000 0.266 69 T C 1.337 175.724 174.700 -0.522 0.000 1.037 69 T CA 1.274 63.075 62.100 -0.498 0.000 1.146 69 T CB -1.448 67.234 68.868 -0.310 0.000 0.865 69 T HN 0.519 nan 8.240 nan 0.000 0.435 75 F N 1.383 121.255 119.950 -0.130 0.000 2.102 75 F HA -0.097 4.430 4.527 0.000 0.000 0.298 75 F C 2.525 178.284 175.800 -0.068 0.000 1.105 75 F CA 1.959 59.877 58.000 -0.136 0.000 1.239 75 F CB -0.765 38.070 39.000 -0.275 0.000 0.991 75 F HN 0.385 nan 8.300 nan 0.000 0.474 76 Q N -0.457 119.413 119.800 0.117 0.000 2.170 76 Q HA -0.247 4.093 4.340 0.000 0.000 0.203 76 Q C 2.101 178.170 176.000 0.116 0.000 0.976 76 Q CA 1.600 57.541 55.803 0.229 0.000 0.858 76 Q CB -0.880 28.064 28.738 0.344 0.000 0.907 76 Q HN 0.546 nan 8.270 nan 0.000 0.433 77 Y N 0.007 120.144 120.300 -0.272 0.000 2.145 77 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 77 Y C 1.675 177.422 175.900 -0.254 0.000 1.145 77 Y CA 1.899 59.614 58.100 -0.642 0.000 1.148 77 Y CB -0.314 37.535 38.460 -1.019 0.000 0.981 77 Y HN 0.157 nan 8.280 nan 0.000 0.507 78 I N 0.052 120.428 120.570 -0.323 0.000 2.264 78 I HA -0.333 3.837 4.170 0.000 0.000 0.248 78 I C 2.338 178.307 176.117 -0.246 0.000 1.111 78 I CA 1.653 62.760 61.300 -0.322 0.000 1.382 78 I CB -0.459 37.527 38.000 -0.024 0.000 1.060 78 I HN 0.290 nan 8.210 nan 0.000 0.418 79 I N 0.651 121.161 120.570 -0.100 0.000 2.142 79 I HA -0.287 3.883 4.170 0.000 0.000 0.240 79 I C 2.131 178.198 176.117 -0.085 0.000 1.078 79 I CA 1.442 62.716 61.300 -0.043 0.000 1.343 79 I CB -0.534 37.499 38.000 0.055 0.000 1.046 79 I HN 0.203 nan 8.210 nan 0.000 0.405 80 D N 0.633 120.984 120.400 -0.081 0.000 2.117 80 D HA -0.204 4.436 4.640 0.000 0.000 0.197 80 D C 1.857 178.058 176.300 -0.165 0.000 0.987 80 D CA 1.355 55.322 54.000 -0.055 0.000 0.829 80 D CB -0.538 40.313 40.800 0.086 0.000 0.961 80 D HN 0.241 nan 8.370 nan 0.000 0.460 81 N N 0.383 118.839 118.700 -0.406 0.000 2.457 81 N HA -0.094 4.646 4.740 0.000 0.000 0.180 81 N C -0.164 175.145 175.510 -0.336 0.000 1.050 81 N CA 0.385 53.125 53.050 -0.516 0.000 0.906 81 N CB 0.097 37.901 38.487 -1.138 0.000 0.968 81 N HN -0.020 nan 8.380 nan 0.000 0.445 82 K N -2.001 118.259 120.400 -0.233 0.000 3.230 82 K HA -0.138 4.182 4.320 0.000 0.000 0.285 82 K C -0.056 176.501 176.600 -0.071 0.000 1.196 82 K CA 0.453 56.675 56.287 -0.108 0.000 0.838 82 K CB -1.825 30.649 32.500 -0.044 0.000 1.262 82 K HN 0.452 nan 8.250 nan 0.000 0.492 83 G N 0.061 108.768 108.800 -0.156 0.000 2.321 83 G HA2 0.463 4.423 3.960 0.000 0.000 0.298 83 G HA3 0.463 4.423 3.960 0.000 0.000 0.298 83 G C -1.939 172.924 174.900 -0.061 0.000 1.385 83 G CA -0.559 44.529 45.100 -0.019 0.000 0.856 83 G HN 0.157 nan 8.290 nan 0.000 0.584 84 I N 0.200 120.869 120.570 0.164 0.000 2.692 84 I HA 0.411 4.581 4.170 0.000 0.000 0.293 84 I C -1.264 175.047 176.117 0.322 0.000 1.200 84 I CA -0.942 60.499 61.300 0.235 0.000 1.036 84 I CB 2.053 40.122 38.000 0.114 0.000 1.258 84 I HN 0.498 nan 8.210 nan 0.000 0.421 85 D N 4.597 125.234 120.400 0.395 0.000 2.344 85 D HA 0.234 4.874 4.640 0.000 0.000 0.244 85 D C 0.004 176.412 176.300 0.181 0.000 1.134 85 D CA 0.080 54.261 54.000 0.301 0.000 0.930 85 D CB 1.519 42.553 40.800 0.390 0.000 1.175 85 D HN 0.571 nan 8.370 nan 0.000 0.437 86 S N -0.237 115.553 115.700 0.150 0.000 2.593 86 S HA -0.004 4.466 4.470 0.000 0.000 0.269 86 S C 0.904 175.555 174.600 0.084 0.000 1.334 86 S CA -0.539 57.718 58.200 0.094 0.000 1.015 86 S CB 1.397 64.642 63.200 0.075 0.000 0.912 86 S HN 0.428 nan 8.310 nan 0.000 0.541 87 D N 2.056 122.493 120.400 0.063 0.000 2.123 87 D HA -0.115 4.525 4.640 0.000 0.000 0.196 87 D C 2.040 178.384 176.300 0.074 0.000 0.992 87 D CA 1.788 55.831 54.000 0.070 0.000 0.833 87 D CB -0.521 40.322 40.800 0.071 0.000 0.954 87 D HN 0.716 nan 8.370 nan 0.000 0.455 88 A N -0.053 122.793 122.820 0.044 0.000 1.940 88 A HA -0.163 4.157 4.320 0.000 0.000 0.219 88 A C 2.340 179.894 177.584 -0.051 0.000 1.176 88 A CA 2.462 54.505 52.037 0.010 0.000 0.631 88 A CB -0.873 18.128 19.000 0.002 0.000 0.814 88 A HN 0.406 nan 8.150 nan 0.000 0.446 89 S N -3.350 112.293 115.700 -0.094 0.000 2.446 89 S HA 0.043 4.513 4.470 0.000 0.000 0.225 89 S C 0.519 175.013 174.600 -0.178 0.000 1.016 89 S CA 0.662 58.671 58.200 -0.318 0.000 0.943 89 S CB -0.199 62.708 63.200 -0.489 0.000 0.786 89 S HN 0.492 nan 8.310 nan 0.000 0.508 90 Y N 3.520 123.756 120.300 -0.107 0.000 2.535 90 Y HA 0.475 5.025 4.550 0.000 0.000 0.351 90 Y C -2.853 173.050 175.900 0.006 0.000 1.050 90 Y CA -3.514 54.567 58.100 -0.033 0.000 1.168 90 Y CB 0.886 39.364 38.460 0.029 0.000 1.116 90 Y HN 0.133 nan 8.280 nan 0.000 0.654 91 P HA -0.070 nan 4.420 nan 0.000 0.267 91 P C -0.650 176.788 177.300 0.229 0.000 1.200 91 P CA 0.193 63.407 63.100 0.189 0.000 0.772 91 P CB 1.005 32.772 31.700 0.112 0.000 0.855 92 Y N 3.232 123.587 120.300 0.092 0.000 2.436 92 Y HA 0.074 4.624 4.550 0.000 0.000 0.336 92 Y C 1.245 177.200 175.900 0.093 0.000 1.049 92 Y CA 0.344 58.492 58.100 0.081 0.000 1.294 92 Y CB 0.547 39.094 38.460 0.146 0.000 1.179 92 Y HN 0.203 nan 8.280 nan 0.000 0.520 93 K N 4.849 124.977 120.400 -0.453 0.000 2.374 93 K HA 0.318 4.638 4.320 0.000 0.000 0.202 93 K C 0.673 176.965 176.600 -0.513 0.000 1.040 93 K CA 0.465 56.547 56.287 -0.342 0.000 1.085 93 K CB 0.181 32.591 32.500 -0.150 0.000 0.873 93 K HN 0.793 nan 8.250 nan 0.000 0.539 94 A N 2.194 124.324 122.820 -1.150 0.000 2.822 94 A HA -0.218 4.102 4.320 0.000 0.000 0.287 94 A C 0.270 177.693 177.584 -0.270 0.000 1.479 94 A CA 1.685 53.312 52.037 -0.684 0.000 0.779 94 A CB -2.229 16.615 19.000 -0.259 0.000 1.022 94 A HN 0.562 nan 8.150 nan 0.000 0.532 95 M N -2.921 116.532 119.600 -0.244 0.000 2.603 95 M HA 0.627 5.107 4.480 0.000 0.000 0.275 95 M C -1.616 174.644 176.300 -0.067 0.000 1.226 95 M CA -0.946 54.291 55.300 -0.105 0.000 0.870 95 M CB 1.120 33.672 32.600 -0.081 0.000 1.716 95 M HN 0.044 nan 8.290 nan 0.000 0.482 96 D N 2.755 123.141 120.400 -0.023 0.000 2.390 96 D HA 0.336 4.976 4.640 0.000 0.000 0.249 96 D C -0.733 175.571 176.300 0.007 0.000 1.144 96 D CA 0.436 54.437 54.000 0.001 0.000 0.880 96 D CB 1.217 42.024 40.800 0.012 0.000 1.182 96 D HN 0.534 nan 8.370 nan 0.000 0.451 97 Q N 0.322 120.139 119.800 0.028 0.000 2.544 97 Q HA 0.535 4.875 4.340 0.000 0.000 0.291 97 Q C -0.048 175.990 176.000 0.064 0.000 1.068 97 Q CA -1.023 54.806 55.803 0.044 0.000 0.785 97 Q CB 1.314 30.092 28.738 0.067 0.000 1.481 97 Q HN 0.398 nan 8.270 nan 0.000 0.430 98 K N 0.184 120.621 120.400 0.061 0.000 2.355 98 K HA 0.184 4.504 4.320 0.000 0.000 0.270 98 K C -0.056 176.613 176.600 0.115 0.000 1.003 98 K CA -0.315 56.014 56.287 0.069 0.000 0.957 98 K CB 0.322 32.852 32.500 0.049 0.000 0.939 98 K HN 0.723 nan 8.250 nan 0.000 0.482 99 c N 2.545 121.222 118.600 0.129 0.000 2.638 99 c HA 0.183 4.753 4.570 0.000 0.000 0.410 99 c C 0.710 174.927 174.090 0.210 0.000 1.404 99 c CA 0.303 56.753 56.329 0.201 0.000 1.651 99 c CB -1.449 41.169 42.510 0.179 0.000 2.495 99 c HN 0.856 nan 8.230 nan 0.000 0.606 100 Q N 3.642 123.609 119.800 0.279 0.000 2.165 100 Q HA 0.150 4.490 4.340 0.000 0.000 0.245 100 Q C -0.566 175.516 176.000 0.137 0.000 0.841 100 Q CA -0.314 55.523 55.803 0.057 0.000 1.078 100 Q CB 0.367 28.941 28.738 -0.274 0.000 1.169 100 Q HN 0.895 nan 8.270 nan 0.000 0.475 101 Y N 1.687 122.175 120.300 0.312 0.000 2.702 101 Y HA 0.026 4.576 4.550 0.000 0.000 0.336 101 Y C -0.310 175.696 175.900 0.176 0.000 1.235 101 Y CA 0.507 58.807 58.100 0.333 0.000 1.492 101 Y CB 0.567 39.215 38.460 0.314 0.000 1.308 101 Y HN 0.010 nan 8.280 nan 0.000 0.589 102 D N 3.406 123.324 120.400 -0.803 0.000 2.763 102 D HA 0.087 4.727 4.640 0.000 0.000 0.235 102 D C 0.393 176.170 176.300 -0.872 0.000 1.334 102 D CA 0.157 53.771 54.000 -0.644 0.000 0.950 102 D CB 1.662 42.242 40.800 -0.366 0.000 1.433 102 D HN 0.657 nan 8.370 nan 0.000 0.580 103 S N 3.442 118.760 115.700 -0.636 0.000 2.440 103 S HA -0.249 4.221 4.470 0.000 0.000 0.238 103 S C 1.557 176.027 174.600 -0.218 0.000 1.010 103 S CA 1.064 59.096 58.200 -0.281 0.000 0.972 103 S CB -0.317 62.876 63.200 -0.011 0.000 0.774 103 S HN 0.655 nan 8.310 nan 0.000 0.501 104 K N 0.257 120.446 120.400 -0.351 0.000 2.442 104 K HA -0.061 4.259 4.320 0.000 0.000 0.198 104 K C 0.773 177.192 176.600 -0.303 0.000 1.042 104 K CA 1.001 57.074 56.287 -0.357 0.000 0.958 104 K CB -0.460 31.739 32.500 -0.502 0.000 0.766 104 K HN 0.627 nan 8.250 nan 0.000 0.474 105 Y N 1.135 121.375 120.300 -0.099 0.000 2.531 105 Y HA 0.217 4.767 4.550 0.000 0.000 0.249 105 Y C 0.378 176.280 175.900 0.003 0.000 1.168 105 Y CA -1.176 56.898 58.100 -0.044 0.000 1.226 105 Y CB 0.599 39.032 38.460 -0.044 0.000 1.177 105 Y HN -0.043 nan 8.280 nan 0.000 0.527 106 R N 1.615 122.184 120.500 0.114 0.000 2.537 106 R HA 0.099 4.439 4.340 0.000 0.000 0.281 106 R C 0.563 176.947 176.300 0.140 0.000 0.988 106 R CA 0.848 57.046 56.100 0.164 0.000 1.077 106 R CB 0.687 31.077 30.300 0.151 0.000 0.932 106 R HN 0.346 nan 8.270 nan 0.000 0.409 107 A N 3.295 126.200 122.820 0.142 0.000 2.390 107 A HA 0.441 4.761 4.320 0.000 0.000 0.225 107 A C -0.212 177.422 177.584 0.084 0.000 1.232 107 A CA 0.565 52.664 52.037 0.104 0.000 0.964 107 A CB 0.654 19.713 19.000 0.099 0.000 1.064 107 A HN 0.789 nan 8.150 nan 0.000 0.525 108 A N -1.028 121.846 122.820 0.090 0.000 2.601 108 A HA 0.699 5.019 4.320 0.000 0.000 0.291 108 A C -0.332 177.287 177.584 0.059 0.000 1.075 108 A CA 0.211 52.286 52.037 0.064 0.000 0.671 108 A CB 0.370 19.403 19.000 0.056 0.000 1.277 108 A HN 0.854 nan 8.150 nan 0.000 0.417 109 T N -2.577 111.998 114.554 0.035 0.000 2.864 109 T HA 0.754 5.104 4.350 0.000 0.000 0.289 109 T C -0.644 174.059 174.700 0.006 0.000 1.082 109 T CA -0.513 61.597 62.100 0.016 0.000 1.009 109 T CB 1.237 70.113 68.868 0.013 0.000 1.234 109 T HN 2.085 nan 8.240 nan 0.000 0.526 110 C N 1.080 120.377 119.300 -0.005 0.000 2.782 110 C HA 0.744 5.204 4.460 0.000 0.000 0.328 110 C C 1.290 176.276 174.990 -0.007 0.000 1.145 110 C CA 0.234 59.247 59.018 -0.008 0.000 1.358 110 C CB 0.966 28.713 27.740 0.012 0.000 1.841 110 C HN 1.161 nan 8.230 nan 0.000 0.477 111 S N 2.740 118.431 115.700 -0.015 0.000 2.506 111 S HA 0.318 4.788 4.470 0.000 0.000 0.219 111 S C 0.073 174.662 174.600 -0.019 0.000 1.031 111 S CA -0.007 58.184 58.200 -0.015 0.000 0.911 111 S CB -0.067 63.121 63.200 -0.019 0.000 0.812 111 S HN 0.980 nan 8.310 nan 0.000 0.497 112 K N -0.519 119.863 120.400 -0.029 0.000 2.772 112 K HA 0.468 4.789 4.320 0.000 0.000 0.292 112 K C -1.930 174.626 176.600 -0.074 0.000 1.049 112 K CA -1.151 55.099 56.287 -0.063 0.000 0.846 112 K CB 0.480 32.904 32.500 -0.128 0.000 1.514 112 K HN 0.253 nan 8.250 nan 0.000 0.373 113 Y N -1.924 118.256 120.300 -0.201 0.000 2.588 113 Y HA 0.757 5.307 4.550 0.000 0.000 0.343 113 Y C -1.439 174.263 175.900 -0.330 0.000 1.065 113 Y CA -0.900 56.995 58.100 -0.342 0.000 1.038 113 Y CB 2.396 40.715 38.460 -0.234 0.000 1.297 113 Y HN 0.590 nan 8.280 nan 0.000 0.467 114 T N 1.424 115.731 114.554 -0.411 0.000 2.881 114 T HA 0.657 5.007 4.350 0.000 0.000 0.290 114 T C -0.813 173.803 174.700 -0.141 0.000 1.000 114 T CA -0.263 61.592 62.100 -0.408 0.000 0.978 114 T CB 1.323 69.797 68.868 -0.656 0.000 0.997 114 T HN 0.929 nan 8.240 nan 0.000 0.443 115 E N 2.893 123.102 120.200 0.015 0.000 2.134 115 E HA 0.602 4.952 4.350 0.000 0.000 0.278 115 E C -0.481 176.176 176.600 0.094 0.000 0.959 115 E CA -0.747 55.730 56.400 0.128 0.000 0.783 115 E CB 0.507 30.320 29.700 0.188 0.000 1.095 115 E HN 0.495 nan 8.360 nan 0.000 0.399 116 L N 3.381 124.674 121.223 0.118 0.000 2.464 116 L HA 0.366 4.706 4.340 0.000 0.000 0.264 116 L C -1.593 175.315 176.870 0.062 0.000 1.199 116 L CA -1.608 53.289 54.840 0.095 0.000 0.818 116 L CB 0.527 42.642 42.059 0.094 0.000 1.102 116 L HN 0.543 nan 8.230 nan 0.000 0.473 117 P HA -0.066 nan 4.420 nan 0.000 0.268 117 P C -0.837 176.465 177.300 0.003 0.000 1.205 117 P CA -0.279 62.847 63.100 0.043 0.000 0.771 117 P CB 0.148 31.873 31.700 0.041 0.000 0.858 118 Y N 2.501 122.734 120.300 -0.111 0.000 2.802 118 Y HA 0.146 4.696 4.550 0.000 0.000 0.333 118 Y C 1.760 177.570 175.900 -0.150 0.000 1.244 118 Y CA 1.862 59.832 58.100 -0.217 0.000 1.558 118 Y CB -0.485 37.822 38.460 -0.254 0.000 1.233 118 Y HN 0.858 nan 8.280 nan 0.000 0.547 119 G N 4.824 113.098 108.800 -0.877 0.000 2.180 119 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 119 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 119 G C 0.102 174.875 174.900 -0.210 0.000 0.989 119 G CA 0.179 44.928 45.100 -0.586 0.000 0.692 119 G HN 0.540 nan 8.290 nan 0.000 0.526 120 R N 0.710 121.131 120.500 -0.132 0.000 2.419 120 R HA 0.323 4.663 4.340 0.000 0.000 0.305 120 R C 1.271 177.570 176.300 -0.001 0.000 1.242 120 R CA -0.365 55.714 56.100 -0.035 0.000 1.105 120 R CB 0.196 30.491 30.300 -0.007 0.000 1.116 120 R HN 0.608 nan 8.270 nan 0.000 0.523 121 E N 0.504 120.737 120.200 0.055 0.000 2.153 121 E HA -0.212 4.138 4.350 0.000 0.000 0.194 121 E C 0.737 177.469 176.600 0.220 0.000 0.988 121 E CA 1.113 57.636 56.400 0.205 0.000 0.811 121 E CB 0.219 30.111 29.700 0.321 0.000 0.746 121 E HN 0.428 nan 8.360 nan 0.000 0.466 122 D N 0.379 120.837 120.400 0.096 0.000 2.144 122 D HA -0.113 4.527 4.640 0.000 0.000 0.200 122 D C 1.896 178.231 176.300 0.058 0.000 0.978 122 D CA 0.580 54.608 54.000 0.047 0.000 0.833 122 D CB 0.174 40.982 40.800 0.014 0.000 0.961 122 D HN -0.052 nan 8.370 nan 0.000 0.470 123 V N 0.605 120.553 119.914 0.057 0.000 2.427 123 V HA -0.167 3.953 4.120 0.000 0.000 0.248 123 V C 2.476 178.614 176.094 0.072 0.000 1.051 123 V CA 1.197 63.530 62.300 0.055 0.000 1.048 123 V CB -0.460 31.389 31.823 0.042 0.000 0.666 123 V HN 0.252 nan 8.190 nan 0.000 0.456 124 L N 0.635 121.899 121.223 0.068 0.000 2.046 124 L HA -0.154 4.186 4.340 0.000 0.000 0.208 124 L C 2.393 179.375 176.870 0.187 0.000 1.077 124 L CA 2.157 57.017 54.840 0.035 0.000 0.747 124 L CB -0.867 41.073 42.059 -0.199 0.000 0.896 124 L HN 0.276 nan 8.230 nan 0.000 0.432 125 K N -0.405 120.183 120.400 0.313 0.000 2.032 125 K HA -0.277 4.043 4.320 0.000 0.000 0.209 125 K C 2.154 178.840 176.600 0.144 0.000 1.048 125 K CA 1.912 58.293 56.287 0.156 0.000 0.927 125 K CB -0.243 32.127 32.500 -0.216 0.000 0.712 125 K HN 0.570 nan 8.250 nan 0.000 0.441 126 E N -0.122 120.138 120.200 0.099 0.000 2.077 126 E HA -0.213 4.137 4.350 0.000 0.000 0.193 126 E C 1.780 178.446 176.600 0.110 0.000 0.989 126 E CA 1.148 57.607 56.400 0.098 0.000 0.800 126 E CB -0.155 29.584 29.700 0.064 0.000 0.746 126 E HN 0.436 nan 8.360 nan 0.000 0.452 127 A N 0.534 123.401 122.820 0.079 0.000 1.877 127 A HA -0.138 4.182 4.320 0.000 0.000 0.216 127 A C 2.427 180.026 177.584 0.026 0.000 1.186 127 A CA 1.531 53.548 52.037 -0.033 0.000 0.620 127 A CB -0.744 18.219 19.000 -0.061 0.000 0.822 127 A HN 0.233 nan 8.150 nan 0.000 0.443 128 V N -0.169 119.870 119.914 0.208 0.000 2.407 128 V HA -0.250 3.870 4.120 0.000 0.000 0.248 128 V C 3.000 179.433 176.094 0.565 0.000 1.055 128 V CA 1.994 64.537 62.300 0.405 0.000 1.049 128 V CB -1.180 31.011 31.823 0.613 0.000 0.662 128 V HN 0.627 nan 8.190 nan 0.000 0.455 129 A N 0.292 123.384 122.820 0.453 0.000 1.897 129 A HA -0.129 4.191 4.320 0.000 0.000 0.215 129 A C 1.968 179.725 177.584 0.288 0.000 1.181 129 A CA 1.750 53.988 52.037 0.335 0.000 0.620 129 A CB -0.393 18.787 19.000 0.300 0.000 0.821 129 A HN 0.591 nan 8.150 nan 0.000 0.443 130 N N -1.042 117.783 118.700 0.209 0.000 2.325 130 N HA 0.059 4.799 4.740 0.000 0.000 0.182 130 N C 1.051 176.618 175.510 0.094 0.000 1.088 130 N CA 0.512 53.650 53.050 0.147 0.000 0.879 130 N CB 0.317 38.853 38.487 0.081 0.000 0.983 130 N HN 0.345 nan 8.380 nan 0.000 0.471 131 K N 0.434 120.831 120.400 -0.006 0.000 3.784 131 K HA 0.412 4.732 4.320 0.000 0.000 0.226 131 K C 0.604 176.998 176.600 -0.343 0.000 1.180 131 K CA 0.266 56.415 56.287 -0.231 0.000 1.557 131 K CB -0.112 31.986 32.500 -0.671 0.000 2.225 131 K HN -0.028 nan 8.250 nan 0.000 0.479 132 V N -3.534 116.392 119.914 0.021 0.000 3.143 132 V HA 0.598 4.718 4.120 0.000 0.000 0.264 132 V C -1.025 175.064 176.094 -0.008 0.000 1.874 132 V CA -0.847 61.459 62.300 0.010 0.000 0.968 132 V CB 0.938 32.722 31.823 -0.064 0.000 1.351 132 V HN 0.494 nan 8.190 nan 0.000 0.459 133 G N 0.084 108.908 108.800 0.039 0.000 2.415 133 G HA2 0.897 4.857 3.960 0.000 0.000 0.327 133 G HA3 0.897 4.857 3.960 0.000 0.000 0.327 133 G C -0.581 174.329 174.900 0.017 0.000 1.182 133 G CA -0.314 44.801 45.100 0.025 0.000 0.924 133 G HN 2.123 nan 8.290 nan 0.000 0.470 134 V N -0.640 119.257 119.914 -0.028 0.000 3.040 134 V HA 0.704 4.824 4.120 0.000 0.000 0.312 134 V C -1.075 174.981 176.094 -0.064 0.000 1.115 134 V CA -1.307 60.977 62.300 -0.028 0.000 0.998 134 V CB 2.255 34.061 31.823 -0.028 0.000 1.042 134 V HN 0.570 nan 8.190 nan 0.000 0.433 135 D N 2.587 122.961 120.400 -0.043 0.000 2.365 135 D HA 0.594 5.234 4.640 0.000 0.000 0.237 135 D C 0.449 176.634 176.300 -0.191 0.000 1.190 135 D CA 0.353 54.319 54.000 -0.056 0.000 0.867 135 D CB 1.206 42.039 40.800 0.056 0.000 1.050 135 D HN 1.041 nan 8.370 nan 0.000 0.491 136 A N 3.368 125.931 122.820 -0.428 0.000 2.701 136 A HA 0.420 4.740 4.320 0.000 0.000 0.297 136 A C 1.679 178.912 177.584 -0.586 0.000 1.197 136 A CA -0.115 51.370 52.037 -0.920 0.000 0.963 136 A CB -0.129 17.863 19.000 -1.679 0.000 1.175 136 A HN 0.506 nan 8.150 nan 0.000 0.531 137 R N -0.131 120.136 120.500 -0.388 0.000 2.275 137 R HA 0.095 4.435 4.340 0.000 0.000 0.199 137 R C 0.487 176.648 176.300 -0.232 0.000 0.989 137 R CA 0.619 56.547 56.100 -0.288 0.000 1.016 137 R CB -0.767 29.324 30.300 -0.349 0.000 0.918 137 R HN 0.731 nan 8.270 nan 0.000 0.473 138 H N 0.360 119.531 119.070 0.168 0.000 2.548 138 H HA 0.175 4.731 4.556 0.000 0.000 0.331 138 H C -1.739 173.849 175.328 0.433 0.000 1.093 138 H CA -2.613 53.597 56.048 0.270 0.000 1.367 138 H CB 1.730 31.633 29.762 0.235 0.000 1.455 138 H HN -0.039 nan 8.280 nan 0.000 0.519 139 P HA -0.247 nan 4.420 nan 0.000 0.218 139 P C 1.679 179.300 177.300 0.536 0.000 1.152 139 P CA 2.322 65.732 63.100 0.517 0.000 0.857 139 P CB 0.217 32.098 31.700 0.302 0.000 0.787 140 S N -1.868 114.124 115.700 0.487 0.000 2.399 140 S HA -0.218 4.252 4.470 0.000 0.000 0.231 140 S C 1.878 176.813 174.600 0.559 0.000 1.022 140 S CA 0.883 59.382 58.200 0.498 0.000 0.983 140 S CB -1.757 61.739 63.200 0.492 0.000 0.803 140 S HN 0.068 nan 8.310 nan 0.000 0.480 141 F N 2.092 122.249 119.950 0.344 0.000 2.075 141 F HA 0.129 4.656 4.527 0.000 0.000 0.297 141 F C 0.893 176.814 175.800 0.202 0.000 1.113 141 F CA 0.476 58.453 58.000 -0.039 0.000 1.218 141 F CB -0.489 38.357 39.000 -0.257 0.000 0.984 141 F HN 0.100 nan 8.300 nan 0.000 0.472 148 Y N 2.523 122.797 120.300 -0.044 0.000 2.717 148 Y HA 0.019 4.569 4.550 0.000 0.000 0.330 148 Y C 1.264 177.003 175.900 -0.269 0.000 1.217 148 Y CA 0.936 58.929 58.100 -0.178 0.000 1.506 148 Y CB 0.493 38.701 38.460 -0.420 0.000 1.268 148 Y HN 0.049 nan 8.280 nan 0.000 0.561 149 R N 2.639 122.573 120.500 -0.944 0.000 2.350 149 R HA 0.196 4.536 4.340 0.000 0.000 0.199 149 R C -0.293 175.467 176.300 -0.899 0.000 0.876 149 R CA 0.832 56.491 56.100 -0.736 0.000 1.062 149 R CB 0.407 30.498 30.300 -0.349 0.000 1.263 149 R HN 0.717 nan 8.270 nan 0.000 0.641 150 S N -1.534 113.548 115.700 -1.030 0.000 2.655 150 S HA 0.606 5.076 4.470 0.000 0.000 0.266 150 S C 0.063 174.521 174.600 -0.237 0.000 1.149 150 S CA -0.195 57.675 58.200 -0.549 0.000 0.818 150 S CB 1.583 64.626 63.200 -0.261 0.000 1.130 150 S HN 0.468 nan 8.310 nan 0.000 0.476 151 G N -0.436 108.346 108.800 -0.030 0.000 2.584 151 G HA2 -0.002 3.958 3.960 0.000 0.000 0.229 151 G HA3 -0.002 3.958 3.960 0.000 0.000 0.229 151 G C -0.841 174.168 174.900 0.182 0.000 1.320 151 G CA -0.329 44.806 45.100 0.058 0.000 0.891 151 G HN 1.775 nan 8.290 nan 0.000 0.573 152 V N 0.877 120.899 119.914 0.181 0.000 2.347 152 V HA 0.462 4.582 4.120 0.000 0.000 0.280 152 V C 0.057 176.332 176.094 0.301 0.000 1.021 152 V CA -0.464 61.965 62.300 0.214 0.000 0.847 152 V CB 1.197 33.123 31.823 0.171 0.000 0.990 152 V HN 0.819 nan 8.190 nan 0.000 0.444 153 Y N 6.267 126.681 120.300 0.191 0.000 2.569 153 Y HA 0.330 4.880 4.550 0.000 0.000 0.332 153 Y C -0.769 175.287 175.900 0.259 0.000 1.120 153 Y CA -0.122 58.093 58.100 0.193 0.000 1.416 153 Y CB 0.187 38.620 38.460 -0.046 0.000 1.210 153 Y HN 0.631 nan 8.280 nan 0.000 0.528 154 Y N 6.417 126.471 120.300 -0.411 0.000 2.332 154 Y HA 0.334 4.884 4.550 0.000 0.000 0.325 154 Y C -0.345 175.327 175.900 -0.380 0.000 1.054 154 Y CA -0.678 57.171 58.100 -0.417 0.000 1.119 154 Y CB 1.182 39.453 38.460 -0.316 0.000 1.168 154 Y HN 0.730 nan 8.280 nan 0.000 0.439 155 E N 3.137 122.936 120.200 -0.669 0.000 2.872 155 E HA 0.300 4.650 4.350 0.000 0.000 0.221 155 E C -0.991 175.339 176.600 -0.449 0.000 1.119 155 E CA 0.703 56.813 56.400 -0.485 0.000 1.048 155 E CB 0.171 29.658 29.700 -0.356 0.000 2.574 155 E HN 0.699 nan 8.360 nan 0.000 0.568 156 N N 0.362 119.143 118.700 0.136 0.000 2.467 156 N HA -0.140 4.600 4.740 0.000 0.000 0.294 156 N C -0.460 175.112 175.510 0.104 0.000 1.361 156 N CA 0.421 53.551 53.050 0.133 0.000 0.665 156 N CB -0.943 37.598 38.487 0.091 0.000 0.939 156 N HN 0.293 nan 8.380 nan 0.000 0.520 157 V N 0.208 120.207 119.914 0.142 0.000 2.924 157 V HA 0.395 4.515 4.120 0.000 0.000 0.305 157 V C 1.215 177.325 176.094 0.026 0.000 1.073 157 V CA 0.710 63.062 62.300 0.087 0.000 1.098 157 V CB 1.730 33.643 31.823 0.149 0.000 1.000 157 V HN 0.907 nan 8.190 nan 0.000 0.484 158 N N 0.255 118.951 118.700 -0.006 0.000 1.938 158 N HA 0.065 4.805 4.740 0.000 0.000 0.225 158 N C -0.345 175.180 175.510 0.026 0.000 1.400 158 N CA -0.387 52.652 53.050 -0.018 0.000 0.772 158 N CB 0.307 38.775 38.487 -0.032 0.000 1.124 158 N HN 0.833 nan 8.380 nan 0.000 0.513 159 H N 0.867 119.855 119.070 -0.137 0.000 2.658 159 H HA 0.560 5.116 4.556 0.000 0.000 0.337 159 H C -0.588 174.656 175.328 -0.140 0.000 1.009 159 H CA -0.171 55.779 56.048 -0.164 0.000 1.231 159 H CB 1.749 31.317 29.762 -0.324 0.000 1.508 159 H HN 0.238 nan 8.280 nan 0.000 0.517 160 G N 4.079 112.620 108.800 -0.433 0.000 2.333 160 G HA2 0.517 4.477 3.960 0.000 0.000 0.290 160 G HA3 0.517 4.477 3.960 0.000 0.000 0.290 160 G C -0.555 174.037 174.900 -0.514 0.000 1.150 160 G CA 0.151 45.048 45.100 -0.337 0.000 0.895 160 G HN 0.660 nan 8.290 nan 0.000 0.444 169 V N 5.549 125.520 119.914 0.094 0.000 2.389 169 V HA 0.253 4.373 4.120 0.000 0.000 0.264 169 V C 0.965 177.210 176.094 0.253 0.000 1.049 169 V CA 0.330 62.739 62.300 0.180 0.000 0.932 169 V CB 1.218 33.097 31.823 0.094 0.000 1.011 169 V HN 0.665 nan 8.190 nan 0.000 0.475 170 V N 2.190 122.305 119.914 0.334 0.000 3.376 170 V HA 0.825 4.945 4.120 0.000 0.000 0.313 170 V C 0.655 177.032 176.094 0.471 0.000 1.393 170 V CA 0.604 63.139 62.300 0.392 0.000 1.125 170 V CB -0.256 31.794 31.823 0.378 0.000 1.037 170 V HN 0.968 nan 8.190 nan 0.000 0.440 171 G N -0.052 109.010 108.800 0.436 0.000 2.315 171 G HA2 0.520 4.480 3.960 0.000 0.000 0.294 171 G HA3 0.520 4.480 3.960 0.000 0.000 0.294 171 G C -1.590 173.533 174.900 0.372 0.000 1.300 171 G CA -0.069 45.193 45.100 0.270 0.000 0.843 171 G HN 1.145 nan 8.290 nan 0.000 0.527 172 Y N -2.437 117.923 120.300 0.099 0.000 2.677 172 Y HA 0.884 5.434 4.550 0.000 0.000 0.334 172 Y C 0.270 175.898 175.900 -0.452 0.000 1.196 172 Y CA -0.469 57.512 58.100 -0.199 0.000 1.059 172 Y CB 1.079 39.340 38.460 -0.330 0.000 1.315 172 Y HN 2.083 nan 8.280 nan 0.000 0.455 173 G N 0.157 108.530 108.800 -0.712 0.000 2.392 173 G HA2 0.369 4.329 3.960 0.000 0.000 0.260 173 G HA3 0.369 4.329 3.960 0.000 0.000 0.260 173 G C -2.078 172.326 174.900 -0.827 0.000 1.226 173 G CA -0.263 44.469 45.100 -0.613 0.000 0.913 173 G HN 1.331 nan 8.290 nan 0.000 0.483 174 D N -0.082 120.114 120.400 -0.341 0.000 2.968 174 D HA 0.450 5.090 4.640 0.000 0.000 0.301 174 D C -0.272 176.174 176.300 0.244 0.000 1.226 174 D CA -0.340 53.631 54.000 -0.048 0.000 0.746 174 D CB 0.632 41.392 40.800 -0.067 0.000 1.278 174 D HN 0.452 nan 8.370 nan 0.000 0.544 175 N N -0.096 118.407 118.700 -0.329 0.000 4.149 175 N HA -0.017 4.723 4.740 0.000 0.000 0.231 175 N C -1.486 173.776 175.510 -0.413 0.000 1.279 175 N CA 0.027 52.834 53.050 -0.405 0.000 0.757 175 N CB 0.583 38.726 38.487 -0.574 0.000 1.534 175 N HN -0.001 nan 8.380 nan 0.000 0.414 176 S N -0.673 114.729 115.700 -0.496 0.000 2.592 176 S HA 0.462 4.932 4.470 0.000 0.000 0.243 176 S C -0.777 173.696 174.600 -0.211 0.000 1.160 176 S CA -0.643 57.283 58.200 -0.457 0.000 1.145 176 S CB -0.254 62.587 63.200 -0.598 0.000 0.909 176 S HN 0.410 nan 8.310 nan 0.000 0.487 189 H N -1.392 117.756 119.070 0.130 0.000 2.567 189 H HA 0.013 4.569 4.556 0.000 0.000 0.276 189 H C 1.597 177.007 175.328 0.137 0.000 1.016 189 H CA 1.193 57.315 56.048 0.124 0.000 1.186 189 H CB -0.444 29.369 29.762 0.084 0.000 1.351 189 H HN 0.555 nan 8.280 nan 0.000 0.605 190 N N 1.250 119.942 118.700 -0.015 0.000 2.373 190 N HA 0.038 4.778 4.740 0.000 0.000 0.181 190 N C 0.414 176.020 175.510 0.160 0.000 1.082 190 N CA -0.112 52.974 53.050 0.061 0.000 0.885 190 N CB -0.138 38.331 38.487 -0.029 0.000 0.977 190 N HN 0.315 nan 8.380 nan 0.000 0.462 191 F N 1.186 121.207 119.950 0.119 0.000 2.412 191 F HA 0.481 5.008 4.527 0.000 0.000 0.348 191 F C 1.397 177.285 175.800 0.148 0.000 1.102 191 F CA 0.196 58.303 58.000 0.178 0.000 1.196 191 F CB 0.618 39.793 39.000 0.291 0.000 1.144 191 F HN 0.521 nan 8.300 nan 0.000 0.541 192 G N 4.904 113.148 108.800 -0.926 0.000 2.614 192 G HA2 -0.337 3.623 3.960 0.000 0.000 0.303 192 G HA3 -0.337 3.623 3.960 0.000 0.000 0.303 192 G C -0.168 174.611 174.900 -0.203 0.000 1.270 192 G CA 0.393 45.120 45.100 -0.622 0.000 0.988 192 G HN 0.843 nan 8.290 nan 0.000 0.551 193 E N 2.105 122.302 120.200 -0.004 0.000 1.856 193 E HA 0.308 4.658 4.350 0.000 0.000 0.263 193 E C 0.023 176.728 176.600 0.175 0.000 1.137 193 E CA 0.057 56.491 56.400 0.056 0.000 1.007 193 E CB -0.029 29.716 29.700 0.076 0.000 1.117 193 E HN 0.414 nan 8.360 nan 0.000 0.438 194 E N 1.271 121.562 120.200 0.152 0.000 2.297 194 E HA -0.280 4.070 4.350 0.000 0.000 0.228 194 E C 0.726 177.520 176.600 0.323 0.000 1.213 194 E CA 0.877 57.420 56.400 0.238 0.000 0.712 194 E CB -1.481 28.348 29.700 0.214 0.000 1.202 194 E HN 1.041 nan 8.360 nan 0.000 0.376 195 G N -1.385 107.580 108.800 0.275 0.000 2.217 195 G HA2 -0.351 3.609 3.960 0.000 0.000 0.246 195 G HA3 -0.351 3.609 3.960 0.000 0.000 0.246 195 G C -0.068 174.877 174.900 0.076 0.000 0.990 195 G CA 0.453 45.680 45.100 0.211 0.000 0.627 195 G HN 0.277 nan 8.290 nan 0.000 0.522 196 Y N -0.286 120.136 120.300 0.203 0.000 2.496 196 Y HA 0.802 5.352 4.550 0.000 0.000 0.331 196 Y C 0.450 176.420 175.900 0.117 0.000 1.140 196 Y CA -0.929 57.266 58.100 0.159 0.000 1.166 196 Y CB 1.758 40.281 38.460 0.106 0.000 1.249 196 Y HN 0.261 nan 8.280 nan 0.000 0.479 197 I N 1.818 122.503 120.570 0.192 0.000 2.607 197 I HA 0.474 4.644 4.170 0.000 0.000 0.290 197 I C -1.322 174.744 176.117 -0.086 0.000 1.129 197 I CA -0.899 60.289 61.300 -0.185 0.000 1.042 197 I CB 1.317 38.956 38.000 -0.602 0.000 1.242 197 I HN 0.625 nan 8.210 nan 0.000 0.421 198 R N 7.836 128.267 120.500 -0.115 0.000 2.196 198 R HA 0.532 4.872 4.340 0.000 0.000 0.340 198 R C -0.866 175.501 176.300 0.112 0.000 1.043 198 R CA -0.257 55.841 56.100 -0.003 0.000 0.883 198 R CB 1.119 31.235 30.300 -0.307 0.000 1.078 198 R HN 0.565 nan 8.270 nan 0.000 0.462 199 M N 1.914 121.695 119.600 0.303 0.000 2.363 199 M HA 0.364 4.844 4.480 0.000 0.000 0.343 199 M C 0.267 176.849 176.300 0.469 0.000 1.165 199 M CA -0.839 54.711 55.300 0.417 0.000 1.046 199 M CB 2.000 34.869 32.600 0.449 0.000 1.648 199 M HN 0.604 nan 8.290 nan 0.000 0.452 200 A N 3.032 126.096 122.820 0.406 0.000 2.580 200 A HA 0.088 4.409 4.320 0.000 0.000 0.244 200 A C -0.002 177.770 177.584 0.312 0.000 1.045 200 A CA 0.542 52.744 52.037 0.275 0.000 0.761 200 A CB -0.064 19.022 19.000 0.142 0.000 0.962 200 A HN 0.899 nan 8.150 nan 0.000 0.512 201 R N 2.600 123.152 120.500 0.086 0.000 2.589 201 R HA 0.370 4.710 4.340 0.000 0.000 0.293 201 R C -0.231 176.041 176.300 -0.046 0.000 0.963 201 R CA -0.531 55.505 56.100 -0.107 0.000 0.905 201 R CB 0.486 30.302 30.300 -0.806 0.000 1.144 201 R HN 0.845 nan 8.270 nan 0.000 0.459 202 N N 2.451 121.184 118.700 0.056 0.000 2.754 202 N HA -0.167 4.574 4.740 0.000 0.000 0.248 202 N C -0.590 174.950 175.510 0.050 0.000 1.093 202 N CA 0.863 53.933 53.050 0.033 0.000 0.699 202 N CB -0.413 38.035 38.487 -0.064 0.000 1.016 202 N HN 0.686 nan 8.380 nan 0.000 0.552 203 K N -1.717 118.756 120.400 0.121 0.000 2.474 203 K HA 0.323 4.643 4.320 0.000 0.000 0.202 203 K C 0.986 177.703 176.600 0.195 0.000 1.248 203 K CA 0.435 56.799 56.287 0.128 0.000 0.946 203 K CB 0.862 33.439 32.500 0.129 0.000 1.102 203 K HN 0.140 nan 8.250 nan 0.000 0.541 204 S N -0.987 114.419 115.700 -0.490 0.000 3.897 204 S HA 0.248 4.718 4.470 0.000 0.000 0.214 204 S C -0.645 173.448 174.600 -0.844 0.000 1.102 204 S CA -0.361 57.284 58.200 -0.925 0.000 1.116 204 S CB 0.500 63.435 63.200 -0.441 0.000 1.288 204 S HN 0.088 nan 8.310 nan 0.000 0.458 205 F N 3.044 122.978 119.950 -0.027 0.000 2.622 205 F HA 0.483 5.010 4.527 0.000 0.000 0.338 205 F C -3.095 172.722 175.800 0.029 0.000 1.334 205 F CA -1.740 56.291 58.000 0.051 0.000 1.179 205 F CB 1.138 40.197 39.000 0.098 0.000 1.471 205 F HN -0.009 nan 8.300 nan 0.000 0.576 206 P HA 0.519 nan 4.420 nan 0.000 0.286 206 P C -0.443 176.970 177.300 0.187 0.000 1.261 206 P CA -0.334 62.829 63.100 0.106 0.000 0.821 206 P CB 1.967 33.676 31.700 0.014 0.000 1.013 216 P HA 0.520 nan 4.420 nan 0.000 0.285 216 P C -1.355 175.834 177.300 -0.184 0.000 1.285 216 P CA -0.274 62.462 63.100 -0.607 0.000 0.854 216 P CB 2.839 33.965 31.700 -0.956 0.000 1.180 217 E N -0.085 120.031 120.200 -0.141 0.000 2.367 217 E HA 0.539 4.889 4.350 0.000 0.000 0.273 217 E C -0.445 176.127 176.600 -0.047 0.000 0.903 217 E CA -0.793 55.580 56.400 -0.045 0.000 0.764 217 E CB 2.134 31.831 29.700 -0.006 0.000 1.252 217 E HN 0.351 nan 8.360 nan 0.000 0.446 9274 K N 0.000 120.452 120.400 0.087 0.000 2.780 9274 K HA 0.000 4.320 4.320 0.000 0.000 0.191 9274 K CA 0.000 56.122 56.287 -0.275 0.000 0.838 9274 K CB 0.000 32.392 32.500 -0.179 0.000 1.064 9274 K HN 0.000 nan 8.250 nan 0.000 0.543