REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fq9_1_A DATA FIRST_RESID 0 DATA SEQUENCE ILPDSVDWRE KGCVTEVKYQ GScGACWAFS AVGALEAQLK LKTGKLVSLS DATA SEQUENCE AQNLVDcSYG NKGcNGGFMT TXXXAFQYII DNKGIDSDAS YPYKAMDQKc DATA SEQUENCE QYDSKYRAAT CSKYTELPYG REDVLKEAVA NKVGVDARHP SFFXXXXLYR DATA SEQUENCE SGVYYENVNH GVXXXXXXLV VGYGDNSWXX XXXXXXXXGH NFGEEGYIRM DATA SEQUENCE ARNKSFPSXX XXXXXYPEIX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXTXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXPXXXX XXXXXXXXXX XXXXLXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXGXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXEXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XPXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXSXXXX XXXXXXXXXX XXXXNXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXNXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXKXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XVXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXcXXXX XXXXXXXXXX XXXXGXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXHXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX 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DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXQXXXX XXXXXXXXXX XXXXEXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXGXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXYXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXIXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXWXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXAXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXLXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXVXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXK 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 0 I HA 0.000 nan 4.170 nan 0.000 0.288 0 I C 0.000 176.131 176.117 0.023 0.000 1.063 0 I CA 0.000 61.307 61.300 0.012 0.000 1.566 0 I CB 0.000 38.004 38.000 0.007 0.000 1.214 1 L N 6.168 127.408 121.223 0.028 0.000 2.330 1 L HA 0.646 4.986 4.340 -0.001 0.000 0.271 1 L C -1.915 174.998 176.870 0.070 0.000 1.013 1 L CA -1.647 53.229 54.840 0.060 0.000 0.816 1 L CB 1.807 43.908 42.059 0.071 0.000 1.287 1 L HN 0.386 nan 8.230 nan 0.000 0.435 2 P HA 0.056 nan 4.420 nan 0.000 0.269 2 P C -0.544 176.834 177.300 0.130 0.000 1.215 2 P CA -0.272 62.862 63.100 0.056 0.000 0.780 2 P CB 1.074 32.767 31.700 -0.012 0.000 0.898 3 D N -0.261 120.173 120.400 0.058 0.000 2.178 3 D HA -0.023 4.617 4.640 -0.001 0.000 0.202 3 D C 0.269 176.636 176.300 0.111 0.000 0.974 3 D CA 1.382 55.424 54.000 0.070 0.000 0.841 3 D CB 0.152 40.949 40.800 -0.006 0.000 0.953 3 D HN 0.293 nan 8.370 nan 0.000 0.478 4 S N -0.927 114.734 115.700 -0.064 0.000 2.546 4 S HA 0.627 5.096 4.470 -0.001 0.000 0.274 4 S C -0.734 173.543 174.600 -0.539 0.000 1.121 4 S CA -0.803 57.214 58.200 -0.304 0.000 0.887 4 S CB 3.144 66.228 63.200 -0.192 0.000 1.094 4 S HN -0.181 nan 8.310 nan 0.000 0.474 5 V N 1.847 121.267 119.914 -0.823 0.000 2.888 5 V HA 0.621 4.741 4.120 -0.001 0.000 0.309 5 V C -1.559 174.288 176.094 -0.411 0.000 1.114 5 V CA -0.629 61.270 62.300 -0.668 0.000 0.940 5 V CB 2.253 33.587 31.823 -0.816 0.000 1.021 5 V HN 0.924 nan 8.190 nan 0.000 0.426 6 D N 2.166 122.363 120.400 -0.338 0.000 2.375 6 D HA 0.258 4.897 4.640 -0.001 0.000 0.241 6 D C 0.022 176.220 176.300 -0.169 0.000 1.361 6 D CA -0.439 53.472 54.000 -0.148 0.000 0.995 6 D CB 1.067 41.807 40.800 -0.101 0.000 1.312 6 D HN 0.480 nan 8.370 nan 0.000 0.576 7 W N 2.539 123.834 121.300 -0.008 0.000 2.538 7 W HA 0.009 4.669 4.660 -0.000 0.000 0.254 7 W C 2.101 178.628 176.519 0.014 0.000 1.249 7 W CA 0.191 57.541 57.345 0.009 0.000 1.253 7 W CB 0.119 29.601 29.460 0.037 0.000 1.130 7 W HN 0.309 nan 8.180 nan 0.000 0.618 8 R N 0.160 120.754 120.500 0.157 0.000 2.148 8 R HA -0.110 4.230 4.340 -0.001 0.000 0.227 8 R C 1.619 177.943 176.300 0.040 0.000 1.103 8 R CA 1.320 57.478 56.100 0.097 0.000 0.983 8 R CB -0.357 29.955 30.300 0.019 0.000 0.874 8 R HN 0.321 nan 8.270 nan 0.000 0.451 9 E N 0.709 120.899 120.200 -0.017 0.000 2.268 9 E HA -0.133 4.216 4.350 -0.001 0.000 0.195 9 E C 0.984 177.562 176.600 -0.036 0.000 0.995 9 E CA 0.867 57.239 56.400 -0.047 0.000 0.836 9 E CB 0.178 29.819 29.700 -0.099 0.000 0.763 9 E HN 0.301 nan 8.360 nan 0.000 0.491 10 K N -0.348 120.043 120.400 -0.014 0.000 2.387 10 K HA 0.156 4.476 4.320 -0.001 0.000 0.198 10 K C 0.770 177.432 176.600 0.103 0.000 1.022 10 K CA 0.392 56.690 56.287 0.019 0.000 1.128 10 K CB 0.922 33.404 32.500 -0.030 0.000 0.853 10 K HN 0.135 nan 8.250 nan 0.000 0.523 11 G N 1.132 109.992 108.800 0.099 0.000 2.225 11 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.267 11 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.267 11 G C 0.509 175.490 174.900 0.135 0.000 1.024 11 G CA 0.283 45.444 45.100 0.102 0.000 0.784 11 G HN 0.455 nan 8.290 nan 0.000 0.507 12 C N -0.115 119.304 119.300 0.198 0.000 2.884 12 C HA 0.551 5.010 4.460 -0.001 0.000 0.287 12 C C 0.927 176.007 174.990 0.149 0.000 1.310 12 C CA -0.220 58.909 59.018 0.186 0.000 1.725 12 C CB -0.571 27.334 27.740 0.274 0.000 2.060 12 C HN 0.412 nan 8.230 nan 0.000 0.618 13 V N 1.666 121.675 119.914 0.158 0.000 2.531 13 V HA 0.443 4.562 4.120 -0.001 0.000 0.301 13 V C 0.527 176.703 176.094 0.137 0.000 1.034 13 V CA -0.250 62.144 62.300 0.157 0.000 0.865 13 V CB 1.838 33.793 31.823 0.220 0.000 0.995 13 V HN 0.460 nan 8.190 nan 0.000 0.424 14 T N 0.790 115.412 114.554 0.114 0.000 2.770 14 T HA 0.400 4.750 4.350 -0.001 0.000 0.281 14 T C 0.211 174.979 174.700 0.114 0.000 0.981 14 T CA -0.480 61.679 62.100 0.100 0.000 0.955 14 T CB 1.039 69.954 68.868 0.078 0.000 1.060 14 T HN 0.815 nan 8.240 nan 0.000 0.531 15 E N -0.005 120.253 120.200 0.097 0.000 2.437 15 E HA 0.156 4.506 4.350 -0.001 0.000 0.263 15 E C -0.534 176.110 176.600 0.074 0.000 1.030 15 E CA -0.664 55.797 56.400 0.102 0.000 0.934 15 E CB 0.507 30.259 29.700 0.088 0.000 0.943 15 E HN 0.458 nan 8.360 nan 0.000 0.444 16 V N 4.705 124.666 119.914 0.077 0.000 2.655 16 V HA 0.019 4.139 4.120 -0.001 0.000 0.300 16 V C 0.459 176.528 176.094 -0.042 0.000 1.044 16 V CA 0.238 62.526 62.300 -0.019 0.000 1.095 16 V CB 0.880 32.701 31.823 -0.002 0.000 0.952 16 V HN 0.624 nan 8.190 nan 0.000 0.485 17 K N 3.462 123.752 120.400 -0.184 0.000 2.139 17 K HA 0.407 4.727 4.320 -0.001 0.000 0.243 17 K C -0.840 175.564 176.600 -0.327 0.000 0.983 17 K CA -0.635 55.478 56.287 -0.290 0.000 0.890 17 K CB 1.532 33.700 32.500 -0.552 0.000 1.090 17 K HN 0.672 nan 8.250 nan 0.000 0.445 18 Y N 2.086 122.140 120.300 -0.410 0.000 2.447 18 Y HA 0.056 4.606 4.550 -0.001 0.000 0.325 18 Y C 1.347 177.109 175.900 -0.229 0.000 0.976 18 Y CA -0.268 57.676 58.100 -0.260 0.000 1.280 18 Y CB 0.968 39.360 38.460 -0.113 0.000 1.104 18 Y HN 0.611 nan 8.280 nan 0.000 0.486 19 Q N 4.426 123.886 119.800 -0.567 0.000 2.369 19 Q HA 0.222 4.562 4.340 -0.001 0.000 0.206 19 Q C 1.176 177.092 176.000 -0.141 0.000 0.963 19 Q CA 0.821 56.484 55.803 -0.233 0.000 0.894 19 Q CB 0.159 28.873 28.738 -0.041 0.000 0.965 19 Q HN 0.922 nan 8.270 nan 0.000 0.475 20 G N 1.602 109.924 108.800 -0.796 0.000 2.547 20 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.271 20 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.271 20 G C 0.567 175.315 174.900 -0.254 0.000 1.209 20 G CA 0.900 45.599 45.100 -0.667 0.000 0.959 20 G HN 0.784 nan 8.290 nan 0.000 0.563 21 S N -1.332 114.293 115.700 -0.126 0.000 2.603 21 S HA 0.283 4.753 4.470 -0.001 0.000 0.220 21 S C 1.123 175.716 174.600 -0.010 0.000 0.967 21 S CA 1.055 59.217 58.200 -0.065 0.000 0.920 21 S CB -0.426 62.746 63.200 -0.046 0.000 0.773 21 S HN 1.685 nan 8.310 nan 0.000 0.529 22 c N 2.718 121.337 118.600 0.032 0.000 2.307 22 c HA 0.756 5.325 4.570 -0.001 0.000 0.340 22 c C 1.330 175.514 174.090 0.156 0.000 1.275 22 c CA -0.604 55.780 56.329 0.092 0.000 1.811 22 c CB -0.520 42.054 42.510 0.107 0.000 2.372 22 c HN 0.562 nan 8.230 nan 0.000 0.531 23 G N 4.778 113.671 108.800 0.154 0.000 3.197 23 G HA2 0.425 4.385 3.960 -0.001 0.000 0.257 23 G HA3 0.425 4.385 3.960 -0.001 0.000 0.257 23 G C 0.695 175.758 174.900 0.271 0.000 0.835 23 G CA 0.421 45.644 45.100 0.205 0.000 2.001 23 G HN 1.316 nan 8.290 nan 0.000 0.625 24 A N 0.403 123.334 122.820 0.184 0.000 2.545 24 A HA 0.232 4.552 4.320 -0.001 0.000 0.277 24 A C 2.168 179.609 177.584 -0.237 0.000 1.301 24 A CA 0.480 52.435 52.037 -0.136 0.000 0.935 24 A CB -0.821 18.098 19.000 -0.135 0.000 1.093 24 A HN 0.965 nan 8.150 nan 0.000 0.519 25 C N -0.969 118.348 119.300 0.028 0.000 2.403 25 C HA -0.180 4.279 4.460 -0.001 0.000 0.277 25 C C 2.491 177.374 174.990 -0.179 0.000 1.248 25 C CA 1.010 59.988 59.018 -0.067 0.000 1.762 25 C CB -1.886 25.718 27.740 -0.226 0.000 2.014 25 C HN 0.861 nan 8.230 nan 0.000 0.486 26 W N 2.452 123.639 121.300 -0.188 0.000 2.363 26 W HA 0.053 4.713 4.660 -0.001 0.000 0.296 26 W C 2.243 178.607 176.519 -0.258 0.000 1.212 26 W CA 1.373 58.575 57.345 -0.239 0.000 1.260 26 W CB -1.582 27.725 29.460 -0.256 0.000 1.131 26 W HN 0.484 nan 8.180 nan 0.000 0.530 27 A N 0.836 122.858 122.820 -1.331 0.000 1.898 27 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 27 A C 1.934 179.046 177.584 -0.787 0.000 1.181 27 A CA 1.391 52.655 52.037 -1.288 0.000 0.620 27 A CB -1.411 16.564 19.000 -1.709 0.000 0.819 27 A HN 0.229 nan 8.150 nan 0.000 0.442 28 F N -0.107 119.521 119.950 -0.536 0.000 2.186 28 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 28 F C 2.960 178.597 175.800 -0.271 0.000 1.090 28 F CA 1.390 59.164 58.000 -0.378 0.000 1.307 28 F CB -0.192 38.582 39.000 -0.377 0.000 1.019 28 F HN 0.275 nan 8.300 nan 0.000 0.489 29 S N 0.064 115.699 115.700 -0.108 0.000 2.356 29 S HA -0.205 4.265 4.470 -0.001 0.000 0.223 29 S C 2.307 176.879 174.600 -0.047 0.000 1.032 29 S CA 1.250 59.398 58.200 -0.086 0.000 1.005 29 S CB -0.541 62.590 63.200 -0.114 0.000 0.867 29 S HN 0.301 nan 8.310 nan 0.000 0.449 30 A N 1.334 124.063 122.820 -0.152 0.000 1.877 30 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 30 A C 2.467 180.108 177.584 0.095 0.000 1.186 30 A CA 2.087 54.045 52.037 -0.132 0.000 0.620 30 A CB -1.312 17.404 19.000 -0.473 0.000 0.822 30 A HN 0.965 nan 8.150 nan 0.000 0.443 31 V N -1.680 118.201 119.914 -0.056 0.000 2.427 31 V HA -0.030 4.090 4.120 -0.001 0.000 0.248 31 V C 2.356 178.470 176.094 0.033 0.000 1.051 31 V CA 1.976 64.266 62.300 -0.017 0.000 1.048 31 V CB -1.823 29.931 31.823 -0.115 0.000 0.666 31 V HN 0.415 nan 8.190 nan 0.000 0.456 32 G N 0.183 109.002 108.800 0.030 0.000 2.418 32 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.217 32 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.217 32 G C 1.739 176.665 174.900 0.043 0.000 1.158 32 G CA 1.359 46.483 45.100 0.040 0.000 0.771 32 G HN 0.886 nan 8.290 nan 0.000 0.545 33 A N 0.227 123.098 122.820 0.086 0.000 1.902 33 A HA 0.094 4.413 4.320 -0.001 0.000 0.217 33 A C 2.338 179.930 177.584 0.013 0.000 1.181 33 A CA 1.622 53.698 52.037 0.066 0.000 0.623 33 A CB -0.409 18.709 19.000 0.196 0.000 0.818 33 A HN 0.407 nan 8.150 nan 0.000 0.443 34 L N 0.097 121.361 121.223 0.069 0.000 2.156 34 L HA -0.065 4.275 4.340 -0.001 0.000 0.208 34 L C 2.088 178.962 176.870 0.007 0.000 1.095 34 L CA 2.022 56.875 54.840 0.021 0.000 0.770 34 L CB -0.626 41.478 42.059 0.075 0.000 0.914 34 L HN 0.509 nan 8.230 nan 0.000 0.439 35 E N -0.495 119.717 120.200 0.020 0.000 2.118 35 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 35 E C 2.180 178.783 176.600 0.004 0.000 0.992 35 E CA 1.227 57.639 56.400 0.021 0.000 0.804 35 E CB -0.279 29.442 29.700 0.034 0.000 0.741 35 E HN 0.646 nan 8.360 nan 0.000 0.458 36 A N 1.076 123.877 122.820 -0.033 0.000 1.898 36 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 36 A C 2.107 179.640 177.584 -0.085 0.000 1.181 36 A CA 1.094 53.083 52.037 -0.080 0.000 0.620 36 A CB -0.249 18.615 19.000 -0.226 0.000 0.819 36 A HN 0.089 nan 8.150 nan 0.000 0.442 37 Q N -0.807 118.940 119.800 -0.089 0.000 2.124 37 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 37 Q C 2.065 178.054 176.000 -0.019 0.000 0.977 37 Q CA 1.321 57.086 55.803 -0.064 0.000 0.850 37 Q CB -0.691 28.011 28.738 -0.060 0.000 0.901 37 Q HN 0.588 nan 8.270 nan 0.000 0.429 38 L N 1.272 122.491 121.223 -0.005 0.000 2.046 38 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 38 L C 2.243 179.128 176.870 0.025 0.000 1.077 38 L CA 1.888 56.737 54.840 0.015 0.000 0.747 38 L CB -0.499 41.574 42.059 0.024 0.000 0.896 38 L HN 0.010 nan 8.230 nan 0.000 0.432 39 K N -0.204 120.213 120.400 0.029 0.000 2.057 39 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 39 K C 1.970 178.602 176.600 0.053 0.000 1.049 39 K CA 1.852 58.167 56.287 0.047 0.000 0.931 39 K CB -0.624 31.913 32.500 0.063 0.000 0.714 39 K HN 0.434 nan 8.250 nan 0.000 0.440 40 L N 0.027 121.279 121.223 0.048 0.000 2.191 40 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 40 L C 2.760 179.657 176.870 0.045 0.000 1.103 40 L CA 1.792 56.668 54.840 0.060 0.000 0.769 40 L CB -0.605 41.483 42.059 0.049 0.000 0.908 40 L HN 0.345 nan 8.230 nan 0.000 0.438 41 K N -0.181 120.238 120.400 0.031 0.000 2.128 41 K HA -0.043 4.276 4.320 -0.001 0.000 0.202 41 K C 1.984 178.602 176.600 0.030 0.000 1.050 41 K CA 1.400 57.704 56.287 0.028 0.000 0.966 41 K CB -0.973 31.539 32.500 0.020 0.000 0.759 41 K HN 0.480 nan 8.250 nan 0.000 0.454 42 T N -5.308 109.265 114.554 0.032 0.000 2.990 42 T HA 0.377 4.727 4.350 -0.001 0.000 0.250 42 T C 1.740 176.461 174.700 0.035 0.000 1.041 42 T CA 1.234 63.353 62.100 0.032 0.000 1.010 42 T CB 0.572 69.459 68.868 0.032 0.000 1.003 42 T HN 1.362 nan 8.240 nan 0.000 0.499 43 G N 1.509 110.333 108.800 0.040 0.000 2.176 43 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.253 43 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.253 43 G C -0.128 174.797 174.900 0.043 0.000 0.979 43 G CA 0.114 45.239 45.100 0.042 0.000 0.641 43 G HN 0.680 nan 8.290 nan 0.000 0.530 44 K N -0.262 120.163 120.400 0.042 0.000 2.221 44 K HA 0.662 4.981 4.320 -0.001 0.000 0.258 44 K C -0.821 175.807 176.600 0.046 0.000 0.944 44 K CA -1.027 55.285 56.287 0.042 0.000 0.823 44 K CB 2.364 34.888 32.500 0.040 0.000 1.113 44 K HN 0.090 nan 8.250 nan 0.000 0.431 45 L N 3.916 125.168 121.223 0.049 0.000 2.255 45 L HA 0.340 4.680 4.340 -0.001 0.000 0.289 45 L C -1.319 175.582 176.870 0.051 0.000 1.046 45 L CA -0.358 54.514 54.840 0.054 0.000 0.816 45 L CB 1.222 43.318 42.059 0.061 0.000 1.197 45 L HN 0.334 nan 8.230 nan 0.000 0.427 46 V N 3.770 123.713 119.914 0.049 0.000 2.577 46 V HA 0.426 4.546 4.120 -0.001 0.000 0.303 46 V C 0.127 176.249 176.094 0.048 0.000 1.042 46 V CA -0.710 61.619 62.300 0.048 0.000 0.872 46 V CB 1.865 33.716 31.823 0.047 0.000 0.998 46 V HN 0.765 nan 8.190 nan 0.000 0.423 47 S N 5.420 121.150 115.700 0.050 0.000 2.516 47 S HA 0.488 4.957 4.470 -0.001 0.000 0.282 47 S C -0.088 174.535 174.600 0.039 0.000 1.286 47 S CA -0.231 57.999 58.200 0.049 0.000 1.066 47 S CB 0.133 63.369 63.200 0.059 0.000 0.884 47 S HN 0.462 nan 8.310 nan 0.000 0.491 48 L N 2.083 123.320 121.223 0.023 0.000 2.375 48 L HA 0.406 4.746 4.340 -0.001 0.000 0.268 48 L C 0.864 177.708 176.870 -0.044 0.000 1.058 48 L CA -0.637 54.207 54.840 0.007 0.000 0.803 48 L CB 1.087 43.151 42.059 0.008 0.000 1.212 48 L HN 0.497 nan 8.230 nan 0.000 0.451 49 S N 0.816 116.482 115.700 -0.056 0.000 2.503 49 S HA 0.197 4.667 4.470 -0.001 0.000 0.317 49 S C 1.005 175.419 174.600 -0.311 0.000 1.162 49 S CA -0.093 58.017 58.200 -0.151 0.000 1.124 49 S CB 0.528 63.633 63.200 -0.158 0.000 1.207 49 S HN 0.681 nan 8.310 nan 0.000 0.538 50 A N 4.498 127.066 122.820 -0.419 0.000 1.969 50 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 50 A C 2.066 179.306 177.584 -0.574 0.000 1.169 50 A CA 1.458 53.059 52.037 -0.727 0.000 0.635 50 A CB -0.621 17.471 19.000 -1.513 0.000 0.810 50 A HN 0.751 nan 8.150 nan 0.000 0.445 51 Q N 0.582 120.168 119.800 -0.357 0.000 2.124 51 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 51 Q C 1.801 177.435 176.000 -0.609 0.000 0.977 51 Q CA 2.142 57.755 55.803 -0.316 0.000 0.850 51 Q CB -0.656 27.983 28.738 -0.164 0.000 0.901 51 Q HN 0.818 nan 8.270 nan 0.000 0.429 52 N N -1.225 116.911 118.700 -0.941 0.000 2.094 52 N HA -0.176 4.564 4.740 -0.001 0.000 0.191 52 N C 1.542 176.805 175.510 -0.411 0.000 1.023 52 N CA 1.167 53.712 53.050 -0.843 0.000 0.857 52 N CB -0.057 38.148 38.487 -0.471 0.000 1.013 52 N HN 0.282 nan 8.380 nan 0.000 0.426 53 L N -0.002 120.971 121.223 -0.416 0.000 2.044 53 L HA -0.097 4.243 4.340 -0.001 0.000 0.205 53 L C 2.359 179.067 176.870 -0.270 0.000 1.075 53 L CA 0.578 55.177 54.840 -0.402 0.000 0.747 53 L CB -0.452 41.314 42.059 -0.487 0.000 0.903 53 L HN 0.084 nan 8.230 nan 0.000 0.435 54 V N 0.184 119.910 119.914 -0.314 0.000 2.332 54 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 54 V C 2.005 178.096 176.094 -0.005 0.000 1.055 54 V CA 2.054 64.313 62.300 -0.069 0.000 1.038 54 V CB -0.500 31.256 31.823 -0.110 0.000 0.651 54 V HN 0.466 nan 8.190 nan 0.000 0.450 55 D N -1.282 119.075 120.400 -0.072 0.000 2.213 55 D HA -0.051 4.589 4.640 -0.001 0.000 0.205 55 D C 1.890 178.177 176.300 -0.021 0.000 0.961 55 D CA 1.366 55.369 54.000 0.004 0.000 0.853 55 D CB -0.077 40.792 40.800 0.116 0.000 0.967 55 D HN 0.512 nan 8.370 nan 0.000 0.496 56 c N -0.611 117.892 118.600 -0.161 0.000 2.800 56 c HA 0.244 4.813 4.570 -0.001 0.000 0.379 56 c C 1.292 175.041 174.090 -0.570 0.000 1.304 56 c CA -0.588 55.575 56.329 -0.278 0.000 1.960 56 c CB 0.070 42.434 42.510 -0.242 0.000 2.599 56 c HN 0.101 nan 8.230 nan 0.000 0.578 57 S N -0.854 114.385 115.700 -0.768 0.000 2.562 57 S HA 0.483 4.953 4.470 -0.001 0.000 0.275 57 S C -0.378 174.159 174.600 -0.105 0.000 1.281 57 S CA 0.102 57.911 58.200 -0.651 0.000 1.045 57 S CB -0.012 62.829 63.200 -0.599 0.000 0.962 57 S HN 0.596 nan 8.310 nan 0.000 0.503 58 Y N 1.220 121.501 120.300 -0.032 0.000 4.961 58 Y HA -0.173 4.376 4.550 -0.001 0.000 0.266 58 Y C 1.257 177.121 175.900 -0.059 0.000 0.900 58 Y CA 0.720 58.795 58.100 -0.042 0.000 1.863 58 Y CB -1.670 36.773 38.460 -0.029 0.000 1.315 58 Y HN 1.219 nan 8.280 nan 0.000 0.574 59 G N 0.141 108.946 108.800 0.009 0.000 2.168 59 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.257 59 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.257 59 G C -0.006 174.906 174.900 0.019 0.000 0.997 59 G CA 0.470 45.592 45.100 0.036 0.000 0.708 59 G HN 0.437 nan 8.290 nan 0.000 0.520 60 N N -0.208 118.433 118.700 -0.098 0.000 2.472 60 N HA 0.572 5.311 4.740 -0.001 0.000 0.289 60 N C 0.520 175.876 175.510 -0.256 0.000 1.156 60 N CA -0.409 52.424 53.050 -0.362 0.000 0.940 60 N CB 1.098 39.202 38.487 -0.638 0.000 1.200 60 N HN 0.254 nan 8.380 nan 0.000 0.511 61 K N 0.443 120.657 120.400 -0.310 0.000 2.934 61 K HA 0.267 4.586 4.320 -0.001 0.000 0.210 61 K C 0.815 177.395 176.600 -0.032 0.000 1.122 61 K CA -0.375 55.828 56.287 -0.140 0.000 1.033 61 K CB 0.467 32.885 32.500 -0.136 0.000 0.779 61 K HN 0.804 nan 8.250 nan 0.000 0.459 62 G N 1.245 110.088 108.800 0.072 0.000 2.685 62 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.329 62 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.329 62 G C 1.080 176.163 174.900 0.305 0.000 1.271 62 G CA 0.671 45.927 45.100 0.260 0.000 1.003 62 G HN 0.429 nan 8.290 nan 0.000 0.549 63 c N 1.602 120.300 118.600 0.165 0.000 2.485 63 c HA 0.151 4.721 4.570 -0.001 0.000 0.283 63 c C 1.976 176.138 174.090 0.121 0.000 1.478 63 c CA 0.928 57.344 56.329 0.146 0.000 1.741 63 c CB -1.419 41.134 42.510 0.073 0.000 1.675 63 c HN 0.540 nan 8.230 nan 0.000 0.573 64 N N 0.440 119.189 118.700 0.082 0.000 2.214 64 N HA 0.285 5.024 4.740 -0.001 0.000 0.214 64 N C 0.581 176.066 175.510 -0.042 0.000 1.132 64 N CA 0.782 53.842 53.050 0.017 0.000 0.856 64 N CB 0.783 39.257 38.487 -0.022 0.000 1.020 64 N HN 0.596 nan 8.380 nan 0.000 0.509 65 G N -1.084 107.711 108.800 -0.008 0.000 2.515 65 G HA2 0.328 4.287 3.960 -0.001 0.000 0.686 65 G HA3 0.328 4.287 3.960 -0.001 0.000 0.686 65 G C -0.570 173.770 174.900 -0.933 0.000 1.274 65 G CA -0.582 44.359 45.100 -0.265 0.000 0.874 65 G HN 0.429 nan 8.290 nan 0.000 0.631 66 G N -1.326 106.573 108.800 -1.502 0.000 2.441 66 G HA2 0.723 4.682 3.960 -0.001 0.000 0.294 66 G HA3 0.723 4.682 3.960 -0.001 0.000 0.294 66 G C -1.455 172.697 174.900 -1.246 0.000 1.393 66 G CA -0.623 43.325 45.100 -1.920 0.000 0.796 66 G HN 1.053 nan 8.290 nan 0.000 0.494 67 F N 0.188 119.743 119.950 -0.658 0.000 2.443 67 F HA 0.530 5.056 4.527 -0.001 0.000 0.335 67 F C 1.517 177.191 175.800 -0.211 0.000 1.104 67 F CA -0.870 56.934 58.000 -0.326 0.000 1.013 67 F CB 2.222 41.052 39.000 -0.284 0.000 1.136 67 F HN 0.283 nan 8.300 nan 0.000 0.470 68 M N 0.516 120.095 119.600 -0.035 0.000 2.200 68 M HA -0.108 4.372 4.480 -0.001 0.000 0.265 68 M C 2.282 178.171 176.300 -0.684 0.000 1.066 68 M CA 1.764 56.858 55.300 -0.343 0.000 1.127 68 M CB -0.789 31.621 32.600 -0.316 0.000 1.379 68 M HN 0.794 nan 8.290 nan 0.000 0.420 69 T N -2.214 112.126 114.554 -0.356 0.000 2.708 69 T HA -0.082 4.268 4.350 -0.001 0.000 0.266 69 T C 1.331 175.722 174.700 -0.515 0.000 1.037 69 T CA 1.311 63.110 62.100 -0.501 0.000 1.146 69 T CB -1.482 67.225 68.868 -0.268 0.000 0.865 69 T HN 0.530 nan 8.240 nan 0.000 0.435 75 F N 1.405 121.272 119.950 -0.139 0.000 2.134 75 F HA -0.097 4.429 4.527 -0.001 0.000 0.299 75 F C 2.508 178.265 175.800 -0.072 0.000 1.097 75 F CA 1.935 59.850 58.000 -0.143 0.000 1.264 75 F CB -0.728 38.109 39.000 -0.272 0.000 1.001 75 F HN 0.385 nan 8.300 nan 0.000 0.479 76 Q N -0.466 119.401 119.800 0.112 0.000 2.124 76 Q HA -0.242 4.098 4.340 -0.001 0.000 0.202 76 Q C 2.121 178.187 176.000 0.111 0.000 0.977 76 Q CA 1.596 57.535 55.803 0.227 0.000 0.850 76 Q CB -0.876 28.066 28.738 0.340 0.000 0.901 76 Q HN 0.543 nan 8.270 nan 0.000 0.429 77 Y N 0.005 120.141 120.300 -0.274 0.000 2.181 77 Y HA -0.178 4.372 4.550 -0.001 0.000 0.288 77 Y C 1.644 177.387 175.900 -0.263 0.000 1.146 77 Y CA 1.823 59.538 58.100 -0.642 0.000 1.164 77 Y CB -0.278 37.538 38.460 -1.074 0.000 0.982 77 Y HN 0.160 nan 8.280 nan 0.000 0.515 78 I N -0.027 120.328 120.570 -0.358 0.000 2.286 78 I HA -0.320 3.849 4.170 -0.001 0.000 0.248 78 I C 2.307 178.264 176.117 -0.268 0.000 1.115 78 I CA 1.546 62.628 61.300 -0.364 0.000 1.392 78 I CB -0.420 37.549 38.000 -0.052 0.000 1.065 78 I HN 0.277 nan 8.210 nan 0.000 0.418 79 I N 0.636 121.138 120.570 -0.113 0.000 2.163 79 I HA -0.281 3.889 4.170 -0.001 0.000 0.240 79 I C 2.133 178.199 176.117 -0.086 0.000 1.081 79 I CA 1.414 62.685 61.300 -0.049 0.000 1.353 79 I CB -0.541 37.489 38.000 0.051 0.000 1.054 79 I HN 0.199 nan 8.210 nan 0.000 0.407 80 D N 0.675 121.029 120.400 -0.076 0.000 2.123 80 D HA -0.210 4.429 4.640 -0.001 0.000 0.196 80 D C 1.840 178.052 176.300 -0.146 0.000 0.992 80 D CA 1.388 55.361 54.000 -0.045 0.000 0.833 80 D CB -0.565 40.292 40.800 0.094 0.000 0.954 80 D HN 0.251 nan 8.370 nan 0.000 0.455 81 N N 0.467 118.943 118.700 -0.373 0.000 2.494 81 N HA -0.099 4.640 4.740 -0.001 0.000 0.182 81 N C -0.244 175.075 175.510 -0.319 0.000 1.076 81 N CA 0.348 53.110 53.050 -0.481 0.000 0.908 81 N CB 0.065 37.900 38.487 -1.087 0.000 0.967 81 N HN -0.025 nan 8.380 nan 0.000 0.449 82 K N -1.600 118.666 120.400 -0.222 0.000 3.129 82 K HA -0.139 4.180 4.320 -0.001 0.000 0.273 82 K C -0.153 176.406 176.600 -0.068 0.000 1.123 82 K CA 0.427 56.653 56.287 -0.102 0.000 0.800 82 K CB -1.841 30.636 32.500 -0.038 0.000 1.238 82 K HN 0.475 nan 8.250 nan 0.000 0.492 83 G N -0.020 108.687 108.800 -0.153 0.000 2.350 83 G HA2 0.391 4.351 3.960 -0.001 0.000 0.304 83 G HA3 0.391 4.351 3.960 -0.001 0.000 0.304 83 G C -1.853 173.003 174.900 -0.073 0.000 1.421 83 G CA -0.605 44.481 45.100 -0.023 0.000 0.934 83 G HN 0.165 nan 8.290 nan 0.000 0.632 84 I N 0.276 120.933 120.570 0.145 0.000 2.722 84 I HA 0.450 4.620 4.170 -0.001 0.000 0.295 84 I C -1.113 175.196 176.117 0.319 0.000 1.161 84 I CA -0.990 60.441 61.300 0.219 0.000 1.032 84 I CB 2.008 40.067 38.000 0.100 0.000 1.244 84 I HN 0.517 nan 8.210 nan 0.000 0.421 85 D N 4.320 124.959 120.400 0.398 0.000 2.358 85 D HA 0.237 4.876 4.640 -0.001 0.000 0.244 85 D C -0.024 176.381 176.300 0.176 0.000 1.163 85 D CA 0.048 54.230 54.000 0.302 0.000 0.945 85 D CB 1.399 42.435 40.800 0.394 0.000 1.152 85 D HN 0.570 nan 8.370 nan 0.000 0.451 86 S N -0.596 115.187 115.700 0.138 0.000 2.603 86 S HA 0.018 4.488 4.470 -0.001 0.000 0.268 86 S C 0.847 175.488 174.600 0.069 0.000 1.317 86 S CA -0.531 57.718 58.200 0.082 0.000 1.012 86 S CB 1.384 64.620 63.200 0.060 0.000 0.926 86 S HN 0.439 nan 8.310 nan 0.000 0.539 87 D N 1.761 122.190 120.400 0.048 0.000 2.144 87 D HA -0.062 4.577 4.640 -0.001 0.000 0.200 87 D C 2.004 178.339 176.300 0.057 0.000 0.978 87 D CA 1.524 55.555 54.000 0.053 0.000 0.833 87 D CB -0.460 40.373 40.800 0.054 0.000 0.961 87 D HN 0.697 nan 8.370 nan 0.000 0.470 88 A N 0.013 122.851 122.820 0.030 0.000 1.933 88 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 88 A C 2.320 179.865 177.584 -0.064 0.000 1.175 88 A CA 2.274 54.311 52.037 -0.000 0.000 0.628 88 A CB -0.821 18.176 19.000 -0.005 0.000 0.814 88 A HN 0.391 nan 8.150 nan 0.000 0.444 89 S N -3.479 112.150 115.700 -0.119 0.000 2.478 89 S HA 0.079 4.549 4.470 -0.001 0.000 0.222 89 S C 0.408 174.875 174.600 -0.221 0.000 1.008 89 S CA 0.513 58.492 58.200 -0.368 0.000 0.928 89 S CB -0.148 62.678 63.200 -0.624 0.000 0.781 89 S HN 0.483 nan 8.310 nan 0.000 0.518 90 Y N 3.308 123.525 120.300 -0.139 0.000 2.535 90 Y HA 0.472 5.021 4.550 -0.001 0.000 0.351 90 Y C -2.892 173.003 175.900 -0.007 0.000 1.050 90 Y CA -3.473 54.595 58.100 -0.053 0.000 1.168 90 Y CB 0.926 39.392 38.460 0.009 0.000 1.116 90 Y HN 0.118 nan 8.280 nan 0.000 0.654 91 P HA -0.045 nan 4.420 nan 0.000 0.268 91 P C -0.701 176.724 177.300 0.207 0.000 1.208 91 P CA 0.142 63.347 63.100 0.175 0.000 0.777 91 P CB 1.140 32.906 31.700 0.110 0.000 0.875 92 Y N 2.660 123.002 120.300 0.069 0.000 2.359 92 Y HA 0.116 4.666 4.550 -0.001 0.000 0.334 92 Y C 1.212 177.156 175.900 0.073 0.000 1.058 92 Y CA 0.283 58.416 58.100 0.055 0.000 1.244 92 Y CB 0.675 39.207 38.460 0.119 0.000 1.187 92 Y HN 0.196 nan 8.280 nan 0.000 0.510 93 K N 4.733 124.841 120.400 -0.486 0.000 2.374 93 K HA 0.322 4.641 4.320 -0.001 0.000 0.202 93 K C 0.495 176.772 176.600 -0.537 0.000 1.040 93 K CA 0.441 56.509 56.287 -0.365 0.000 1.085 93 K CB 0.246 32.647 32.500 -0.164 0.000 0.873 93 K HN 0.789 nan 8.250 nan 0.000 0.539 94 A N 2.339 124.453 122.820 -1.176 0.000 2.745 94 A HA -0.215 4.105 4.320 -0.001 0.000 0.296 94 A C 0.240 177.654 177.584 -0.283 0.000 1.500 94 A CA 1.657 53.279 52.037 -0.691 0.000 0.766 94 A CB -2.160 16.663 19.000 -0.294 0.000 1.030 94 A HN 0.577 nan 8.150 nan 0.000 0.489 95 M N -2.658 116.792 119.600 -0.250 0.000 2.694 95 M HA 0.587 5.066 4.480 -0.001 0.000 0.276 95 M C -1.692 174.564 176.300 -0.073 0.000 1.167 95 M CA -0.920 54.314 55.300 -0.111 0.000 0.849 95 M CB 1.021 33.567 32.600 -0.089 0.000 1.705 95 M HN 0.067 nan 8.290 nan 0.000 0.504 96 D N 2.661 123.046 120.400 -0.026 0.000 2.351 96 D HA 0.354 4.994 4.640 -0.001 0.000 0.251 96 D C -0.790 175.512 176.300 0.004 0.000 1.137 96 D CA 0.325 54.324 54.000 -0.000 0.000 0.879 96 D CB 1.309 42.117 40.800 0.013 0.000 1.181 96 D HN 0.532 nan 8.370 nan 0.000 0.448 97 Q N 0.295 120.110 119.800 0.025 0.000 2.484 97 Q HA 0.519 4.858 4.340 -0.001 0.000 0.285 97 Q C -0.080 175.957 176.000 0.061 0.000 1.097 97 Q CA -1.020 54.809 55.803 0.042 0.000 0.802 97 Q CB 1.414 30.191 28.738 0.066 0.000 1.444 97 Q HN 0.410 nan 8.270 nan 0.000 0.429 98 K N 0.231 120.665 120.400 0.057 0.000 2.382 98 K HA 0.174 4.493 4.320 -0.001 0.000 0.275 98 K C -0.011 176.652 176.600 0.106 0.000 1.009 98 K CA -0.308 56.017 56.287 0.064 0.000 0.970 98 K CB 0.253 32.781 32.500 0.046 0.000 0.934 98 K HN 0.738 nan 8.250 nan 0.000 0.479 99 c N 2.550 121.222 118.600 0.120 0.000 2.590 99 c HA 0.142 4.711 4.570 -0.001 0.000 0.411 99 c C 0.769 174.972 174.090 0.189 0.000 1.420 99 c CA 0.445 56.888 56.329 0.190 0.000 1.643 99 c CB -1.330 41.282 42.510 0.170 0.000 2.528 99 c HN 0.869 nan 8.230 nan 0.000 0.606 100 Q N 3.494 123.438 119.800 0.239 0.000 2.141 100 Q HA 0.151 4.490 4.340 -0.001 0.000 0.248 100 Q C -0.576 175.454 176.000 0.049 0.000 0.834 100 Q CA -0.320 55.488 55.803 0.008 0.000 1.096 100 Q CB 0.393 28.958 28.738 -0.287 0.000 1.189 100 Q HN 0.895 nan 8.270 nan 0.000 0.471 101 Y N 1.609 122.066 120.300 0.262 0.000 2.702 101 Y HA 0.031 4.581 4.550 -0.001 0.000 0.336 101 Y C -0.311 175.683 175.900 0.157 0.000 1.235 101 Y CA 0.555 58.843 58.100 0.313 0.000 1.492 101 Y CB 0.571 39.225 38.460 0.324 0.000 1.308 101 Y HN 0.000 nan 8.280 nan 0.000 0.589 102 D N 3.078 122.984 120.400 -0.823 0.000 2.936 102 D HA 0.098 4.738 4.640 -0.001 0.000 0.238 102 D C 0.353 176.108 176.300 -0.907 0.000 1.248 102 D CA 0.141 53.746 54.000 -0.658 0.000 0.903 102 D CB 1.874 42.443 40.800 -0.385 0.000 1.544 102 D HN 0.656 nan 8.370 nan 0.000 0.543 103 S N 3.267 118.609 115.700 -0.596 0.000 2.442 103 S HA -0.232 4.238 4.470 -0.001 0.000 0.236 103 S C 1.538 176.020 174.600 -0.197 0.000 1.007 103 S CA 1.000 59.048 58.200 -0.254 0.000 0.965 103 S CB -0.286 62.915 63.200 0.003 0.000 0.773 103 S HN 0.645 nan 8.310 nan 0.000 0.504 104 K N 0.257 120.466 120.400 -0.318 0.000 2.442 104 K HA -0.048 4.272 4.320 -0.001 0.000 0.198 104 K C 0.727 177.176 176.600 -0.253 0.000 1.042 104 K CA 0.917 57.012 56.287 -0.320 0.000 0.958 104 K CB -0.442 31.779 32.500 -0.465 0.000 0.766 104 K HN 0.619 nan 8.250 nan 0.000 0.474 105 Y N 1.183 121.416 120.300 -0.111 0.000 2.584 105 Y HA 0.215 4.765 4.550 -0.001 0.000 0.254 105 Y C 0.304 176.203 175.900 -0.002 0.000 1.177 105 Y CA -1.186 56.882 58.100 -0.054 0.000 1.216 105 Y CB 0.635 39.059 38.460 -0.059 0.000 1.172 105 Y HN -0.035 nan 8.280 nan 0.000 0.529 106 R N 1.503 122.079 120.500 0.126 0.000 2.538 106 R HA 0.144 4.484 4.340 -0.001 0.000 0.282 106 R C 0.571 176.955 176.300 0.139 0.000 1.009 106 R CA 0.783 56.984 56.100 0.167 0.000 1.063 106 R CB 0.783 31.176 30.300 0.156 0.000 0.945 106 R HN 0.346 nan 8.270 nan 0.000 0.414 107 A N 3.412 126.315 122.820 0.138 0.000 2.287 107 A HA 0.430 4.749 4.320 -0.001 0.000 0.214 107 A C -0.109 177.524 177.584 0.081 0.000 1.228 107 A CA 0.610 52.707 52.037 0.100 0.000 0.939 107 A CB 0.618 19.674 19.000 0.093 0.000 0.992 107 A HN 0.776 nan 8.150 nan 0.000 0.502 108 A N -1.061 121.810 122.820 0.086 0.000 2.601 108 A HA 0.692 5.011 4.320 -0.001 0.000 0.291 108 A C -0.343 177.272 177.584 0.053 0.000 1.075 108 A CA 0.203 52.276 52.037 0.061 0.000 0.671 108 A CB 0.404 19.434 19.000 0.051 0.000 1.277 108 A HN 0.820 nan 8.150 nan 0.000 0.417 109 T N -2.569 112.003 114.554 0.031 0.000 2.887 109 T HA 0.733 5.083 4.350 -0.001 0.000 0.292 109 T C -0.676 174.025 174.700 0.002 0.000 1.087 109 T CA -0.581 61.526 62.100 0.012 0.000 1.009 109 T CB 1.251 70.126 68.868 0.011 0.000 1.203 109 T HN 1.993 nan 8.240 nan 0.000 0.518 110 C N 1.273 120.568 119.300 -0.009 0.000 2.686 110 C HA 0.745 5.205 4.460 -0.001 0.000 0.318 110 C C 1.393 176.378 174.990 -0.008 0.000 1.160 110 C CA 0.219 59.231 59.018 -0.010 0.000 1.396 110 C CB 0.956 28.701 27.740 0.008 0.000 1.924 110 C HN 1.153 nan 8.230 nan 0.000 0.471 111 S N 2.895 118.586 115.700 -0.015 0.000 2.497 111 S HA 0.307 4.776 4.470 -0.001 0.000 0.218 111 S C 0.114 174.702 174.600 -0.020 0.000 1.023 111 S CA 0.003 58.194 58.200 -0.015 0.000 0.913 111 S CB -0.079 63.110 63.200 -0.019 0.000 0.800 111 S HN 0.960 nan 8.310 nan 0.000 0.505 112 K N -0.575 119.808 120.400 -0.028 0.000 2.809 112 K HA 0.466 4.785 4.320 -0.001 0.000 0.293 112 K C -1.915 174.646 176.600 -0.065 0.000 1.061 112 K CA -1.168 55.082 56.287 -0.061 0.000 0.837 112 K CB 0.450 32.873 32.500 -0.128 0.000 1.524 112 K HN 0.258 nan 8.250 nan 0.000 0.370 113 Y N -1.940 118.245 120.300 -0.191 0.000 2.588 113 Y HA 0.755 5.304 4.550 -0.001 0.000 0.343 113 Y C -1.404 174.308 175.900 -0.314 0.000 1.065 113 Y CA -0.920 56.986 58.100 -0.324 0.000 1.038 113 Y CB 2.395 40.732 38.460 -0.205 0.000 1.297 113 Y HN 0.578 nan 8.280 nan 0.000 0.467 114 T N 2.096 116.417 114.554 -0.389 0.000 2.848 114 T HA 0.385 4.734 4.350 -0.001 0.000 0.285 114 T C -1.413 173.208 174.700 -0.133 0.000 0.995 114 T CA -0.628 61.234 62.100 -0.396 0.000 0.970 114 T CB 1.573 70.041 68.868 -0.667 0.000 0.976 114 T HN 0.706 nan 8.240 nan 0.000 0.441 115 E N 2.842 123.052 120.200 0.017 0.000 2.151 115 E HA 0.526 4.876 4.350 -0.001 0.000 0.275 115 E C -0.991 175.665 176.600 0.093 0.000 0.936 115 E CA -0.659 55.819 56.400 0.130 0.000 0.777 115 E CB 0.448 30.267 29.700 0.199 0.000 1.108 115 E HN 0.266 nan 8.360 nan 0.000 0.401 116 L N 6.234 127.526 121.223 0.114 0.000 2.453 116 L HA 0.373 4.712 4.340 -0.001 0.000 0.261 116 L C -1.837 175.069 176.870 0.059 0.000 1.179 116 L CA -1.682 53.212 54.840 0.091 0.000 0.813 116 L CB 0.011 42.123 42.059 0.088 0.000 1.110 116 L HN 0.627 nan 8.230 nan 0.000 0.466 117 P HA -0.088 nan 4.420 nan 0.000 0.268 117 P C -0.840 176.465 177.300 0.009 0.000 1.205 117 P CA -0.205 62.922 63.100 0.045 0.000 0.771 117 P CB 0.141 31.866 31.700 0.042 0.000 0.858 118 Y N 2.432 122.673 120.300 -0.097 0.000 2.721 118 Y HA 0.182 4.732 4.550 -0.001 0.000 0.329 118 Y C 1.739 177.560 175.900 -0.131 0.000 1.211 118 Y CA 1.801 59.788 58.100 -0.188 0.000 1.512 118 Y CB -0.426 37.900 38.460 -0.224 0.000 1.249 118 Y HN 0.853 nan 8.280 nan 0.000 0.549 119 G N 4.862 113.107 108.800 -0.925 0.000 2.180 119 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.263 119 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.263 119 G C 0.183 174.949 174.900 -0.223 0.000 0.989 119 G CA 0.117 44.841 45.100 -0.627 0.000 0.692 119 G HN 0.554 nan 8.290 nan 0.000 0.526 120 R N 0.625 121.040 120.500 -0.142 0.000 2.296 120 R HA 0.300 4.639 4.340 -0.001 0.000 0.327 120 R C 1.211 177.507 176.300 -0.006 0.000 1.137 120 R CA -0.251 55.825 56.100 -0.040 0.000 1.020 120 R CB 0.386 30.681 30.300 -0.009 0.000 1.110 120 R HN 0.593 nan 8.270 nan 0.000 0.499 121 E N 1.097 121.329 120.200 0.053 0.000 2.268 121 E HA -0.180 4.170 4.350 -0.001 0.000 0.195 121 E C 0.905 177.628 176.600 0.205 0.000 0.995 121 E CA 1.240 57.757 56.400 0.194 0.000 0.836 121 E CB 0.333 30.226 29.700 0.322 0.000 0.763 121 E HN 0.548 nan 8.360 nan 0.000 0.491 122 D N 0.561 121.018 120.400 0.095 0.000 2.149 122 D HA -0.120 4.519 4.640 -0.001 0.000 0.201 122 D C 1.969 178.305 176.300 0.060 0.000 0.972 122 D CA 0.726 54.758 54.000 0.054 0.000 0.835 122 D CB -0.447 40.367 40.800 0.023 0.000 0.966 122 D HN 0.075 nan 8.370 nan 0.000 0.476 123 V N 0.677 120.624 119.914 0.056 0.000 2.453 123 V HA -0.153 3.966 4.120 -0.001 0.000 0.247 123 V C 2.547 178.681 176.094 0.066 0.000 1.048 123 V CA 1.012 63.345 62.300 0.054 0.000 1.049 123 V CB -0.558 31.291 31.823 0.043 0.000 0.672 123 V HN 0.137 nan 8.190 nan 0.000 0.457 124 L N 0.638 121.898 121.223 0.060 0.000 2.056 124 L HA -0.128 4.211 4.340 -0.001 0.000 0.207 124 L C 2.399 179.368 176.870 0.165 0.000 1.078 124 L CA 2.115 56.967 54.840 0.020 0.000 0.749 124 L CB -0.821 41.115 42.059 -0.205 0.000 0.901 124 L HN 0.257 nan 8.230 nan 0.000 0.433 125 K N -0.431 120.148 120.400 0.299 0.000 2.063 125 K HA -0.273 4.046 4.320 -0.001 0.000 0.208 125 K C 2.147 178.835 176.600 0.147 0.000 1.048 125 K CA 1.897 58.292 56.287 0.180 0.000 0.928 125 K CB -0.205 32.200 32.500 -0.158 0.000 0.713 125 K HN 0.564 nan 8.250 nan 0.000 0.442 126 E N -0.255 120.007 120.200 0.103 0.000 2.106 126 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 126 E C 1.724 178.387 176.600 0.105 0.000 0.984 126 E CA 0.982 57.441 56.400 0.099 0.000 0.806 126 E CB -0.088 29.651 29.700 0.065 0.000 0.750 126 E HN 0.436 nan 8.360 nan 0.000 0.458 127 A N 0.438 123.303 122.820 0.075 0.000 1.898 127 A HA -0.096 4.224 4.320 -0.001 0.000 0.216 127 A C 2.373 179.969 177.584 0.021 0.000 1.181 127 A CA 1.225 53.239 52.037 -0.038 0.000 0.620 127 A CB -0.551 18.400 19.000 -0.081 0.000 0.819 127 A HN 0.216 nan 8.150 nan 0.000 0.442 128 V N -0.139 119.893 119.914 0.197 0.000 2.407 128 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 128 V C 2.979 179.416 176.094 0.571 0.000 1.055 128 V CA 1.891 64.423 62.300 0.388 0.000 1.049 128 V CB -1.084 31.095 31.823 0.594 0.000 0.662 128 V HN 0.610 nan 8.190 nan 0.000 0.455 129 A N 0.257 123.355 122.820 0.464 0.000 1.897 129 A HA -0.124 4.196 4.320 -0.001 0.000 0.215 129 A C 2.012 179.771 177.584 0.292 0.000 1.181 129 A CA 1.721 53.971 52.037 0.356 0.000 0.620 129 A CB -0.371 18.821 19.000 0.320 0.000 0.821 129 A HN 0.585 nan 8.150 nan 0.000 0.443 130 N N -0.988 117.844 118.700 0.220 0.000 2.388 130 N HA 0.044 4.784 4.740 -0.001 0.000 0.176 130 N C 1.193 176.776 175.510 0.121 0.000 1.062 130 N CA 0.568 53.713 53.050 0.158 0.000 0.895 130 N CB 0.178 38.718 38.487 0.087 0.000 1.018 130 N HN 0.326 nan 8.380 nan 0.000 0.456 131 K N 0.679 121.080 120.400 0.003 0.000 3.216 131 K HA 0.366 4.686 4.320 -0.001 0.000 0.207 131 K C 0.686 177.092 176.600 -0.323 0.000 1.115 131 K CA 0.349 56.506 56.287 -0.216 0.000 1.370 131 K CB -0.241 31.860 32.500 -0.666 0.000 1.892 131 K HN 0.009 nan 8.250 nan 0.000 0.473 132 V N -3.806 116.114 119.914 0.009 0.000 3.097 132 V HA 0.576 4.696 4.120 -0.001 0.000 0.263 132 V C -0.959 175.121 176.094 -0.023 0.000 1.857 132 V CA -0.848 61.450 62.300 -0.003 0.000 0.960 132 V CB 0.898 32.675 31.823 -0.077 0.000 1.360 132 V HN 0.508 nan 8.190 nan 0.000 0.456 133 G N 0.060 108.872 108.800 0.021 0.000 2.420 133 G HA2 0.937 4.897 3.960 -0.001 0.000 0.331 133 G HA3 0.937 4.897 3.960 -0.001 0.000 0.331 133 G C -0.588 174.310 174.900 -0.003 0.000 1.168 133 G CA -0.354 44.745 45.100 -0.001 0.000 0.936 133 G HN 2.159 nan 8.290 nan 0.000 0.479 134 V N -1.007 118.878 119.914 -0.048 0.000 3.078 134 V HA 0.698 4.818 4.120 -0.001 0.000 0.311 134 V C -1.106 174.927 176.094 -0.102 0.000 1.138 134 V CA -1.284 60.982 62.300 -0.056 0.000 1.007 134 V CB 2.223 34.009 31.823 -0.063 0.000 1.045 134 V HN 0.576 nan 8.190 nan 0.000 0.432 135 D N 2.373 122.726 120.400 -0.079 0.000 2.374 135 D HA 0.582 5.222 4.640 -0.001 0.000 0.240 135 D C 0.494 176.664 176.300 -0.217 0.000 1.229 135 D CA 0.402 54.352 54.000 -0.083 0.000 0.895 135 D CB 1.181 42.000 40.800 0.031 0.000 1.046 135 D HN 1.036 nan 8.370 nan 0.000 0.498 136 A N 4.574 127.134 122.820 -0.434 0.000 2.630 136 A HA 0.183 4.503 4.320 -0.001 0.000 0.290 136 A C 1.264 178.621 177.584 -0.379 0.000 1.267 136 A CA -0.445 51.078 52.037 -0.857 0.000 0.950 136 A CB 0.025 18.069 19.000 -1.594 0.000 1.144 136 A HN 0.539 nan 8.150 nan 0.000 0.527 137 R N 0.545 120.876 120.500 -0.283 0.000 2.335 137 R HA 0.121 4.461 4.340 -0.001 0.000 0.223 137 R C -0.505 175.598 176.300 -0.328 0.000 0.940 137 R CA 0.200 56.153 56.100 -0.246 0.000 1.086 137 R CB -0.032 30.070 30.300 -0.332 0.000 1.073 137 R HN 0.539 nan 8.270 nan 0.000 0.504 138 H N -0.666 118.560 119.070 0.261 0.000 2.492 138 H HA 0.171 4.726 4.556 -0.001 0.000 0.345 138 H C -1.852 173.763 175.328 0.479 0.000 1.136 138 H CA -2.638 53.596 56.048 0.310 0.000 1.202 138 H CB 1.840 31.761 29.762 0.265 0.000 1.524 138 H HN -0.248 nan 8.280 nan 0.000 0.506 139 P HA -0.227 nan 4.420 nan 0.000 0.217 139 P C 1.645 179.261 177.300 0.527 0.000 1.151 139 P CA 2.205 65.581 63.100 0.461 0.000 0.849 139 P CB 0.213 32.076 31.700 0.271 0.000 0.787 140 S N -1.584 114.418 115.700 0.504 0.000 2.402 140 S HA -0.239 4.231 4.470 -0.001 0.000 0.233 140 S C 1.891 176.870 174.600 0.630 0.000 1.030 140 S CA 1.070 59.593 58.200 0.538 0.000 1.003 140 S CB -1.804 61.712 63.200 0.526 0.000 0.813 140 S HN 0.082 nan 8.310 nan 0.000 0.477 141 F N 1.670 121.877 119.950 0.429 0.000 2.113 141 F HA 0.215 4.741 4.527 -0.001 0.000 0.297 141 F C 0.895 176.835 175.800 0.233 0.000 1.103 141 F CA 0.263 58.286 58.000 0.039 0.000 1.248 141 F CB -0.265 38.648 39.000 -0.145 0.000 0.999 141 F HN 0.097 nan 8.300 nan 0.000 0.475 148 Y N 2.536 122.829 120.300 -0.011 0.000 2.712 148 Y HA 0.055 4.605 4.550 -0.001 0.000 0.333 148 Y C 1.240 176.984 175.900 -0.260 0.000 1.225 148 Y CA 0.738 58.753 58.100 -0.142 0.000 1.499 148 Y CB 0.514 38.754 38.460 -0.366 0.000 1.288 148 Y HN 0.026 nan 8.280 nan 0.000 0.575 149 R N 2.441 122.372 120.500 -0.949 0.000 2.350 149 R HA 0.216 4.556 4.340 -0.001 0.000 0.199 149 R C -0.478 175.270 176.300 -0.921 0.000 0.876 149 R CA 0.891 56.544 56.100 -0.745 0.000 1.062 149 R CB -0.111 29.975 30.300 -0.356 0.000 1.263 149 R HN 0.718 nan 8.270 nan 0.000 0.641 150 S N -1.712 113.362 115.700 -1.043 0.000 2.615 150 S HA 0.632 5.101 4.470 -0.001 0.000 0.268 150 S C 0.045 174.492 174.600 -0.255 0.000 1.146 150 S CA -0.110 57.756 58.200 -0.557 0.000 0.818 150 S CB 1.886 64.926 63.200 -0.267 0.000 1.111 150 S HN 0.567 nan 8.310 nan 0.000 0.465 151 G N -0.378 108.404 108.800 -0.029 0.000 2.660 151 G HA2 0.037 3.997 3.960 -0.001 0.000 0.215 151 G HA3 0.037 3.997 3.960 -0.001 0.000 0.215 151 G C -0.826 174.193 174.900 0.198 0.000 1.345 151 G CA -0.470 44.666 45.100 0.059 0.000 0.877 151 G HN 1.774 nan 8.290 nan 0.000 0.549 152 V N 1.049 121.063 119.914 0.168 0.000 2.408 152 V HA 0.414 4.533 4.120 -0.001 0.000 0.267 152 V C 0.336 176.619 176.094 0.314 0.000 1.047 152 V CA -0.203 62.226 62.300 0.216 0.000 0.937 152 V CB 0.924 32.860 31.823 0.188 0.000 0.999 152 V HN 0.818 nan 8.190 nan 0.000 0.472 153 Y N 6.561 126.991 120.300 0.217 0.000 2.402 153 Y HA 0.412 4.962 4.550 -0.001 0.000 0.333 153 Y C -0.740 175.329 175.900 0.282 0.000 1.076 153 Y CA -0.412 57.822 58.100 0.224 0.000 1.299 153 Y CB 0.376 38.826 38.460 -0.016 0.000 1.197 153 Y HN 0.631 nan 8.280 nan 0.000 0.517 154 Y N 6.096 126.142 120.300 -0.422 0.000 2.396 154 Y HA 0.351 4.901 4.550 -0.001 0.000 0.332 154 Y C -0.360 175.308 175.900 -0.387 0.000 1.034 154 Y CA -0.605 57.265 58.100 -0.382 0.000 1.057 154 Y CB 1.406 39.688 38.460 -0.296 0.000 1.220 154 Y HN 0.737 nan 8.280 nan 0.000 0.440 155 E N 2.923 122.763 120.200 -0.600 0.000 3.034 155 E HA 0.303 4.652 4.350 -0.001 0.000 0.237 155 E C -1.093 175.284 176.600 -0.372 0.000 1.117 155 E CA 0.616 56.774 56.400 -0.403 0.000 0.969 155 E CB 0.168 29.677 29.700 -0.318 0.000 2.998 155 E HN 0.709 nan 8.360 nan 0.000 0.581 156 N N 0.153 118.926 118.700 0.122 0.000 2.424 156 N HA -0.136 4.603 4.740 -0.001 0.000 0.295 156 N C -0.734 174.830 175.510 0.090 0.000 1.468 156 N CA 0.591 53.714 53.050 0.120 0.000 0.651 156 N CB -0.804 37.730 38.487 0.078 0.000 0.969 156 N HN 0.286 nan 8.380 nan 0.000 0.482 157 V N -0.114 119.876 119.914 0.127 0.000 2.607 157 V HA 0.612 4.732 4.120 -0.001 0.000 0.289 157 V C 1.040 177.136 176.094 0.004 0.000 1.053 157 V CA -0.126 62.215 62.300 0.068 0.000 0.996 157 V CB 1.979 33.880 31.823 0.129 0.000 0.995 157 V HN 0.863 nan 8.190 nan 0.000 0.476 158 N N 1.458 120.138 118.700 -0.034 0.000 2.082 158 N HA 0.099 4.839 4.740 -0.001 0.000 0.228 158 N C -0.270 175.233 175.510 -0.013 0.000 1.341 158 N CA -0.089 52.932 53.050 -0.048 0.000 0.873 158 N CB 0.190 38.650 38.487 -0.046 0.000 1.137 158 N HN 0.885 nan 8.380 nan 0.000 0.505 159 H N 0.476 119.442 119.070 -0.175 0.000 2.658 159 H HA 0.643 5.199 4.556 -0.001 0.000 0.337 159 H C -0.382 174.837 175.328 -0.183 0.000 1.009 159 H CA -0.326 55.597 56.048 -0.209 0.000 1.231 159 H CB 1.452 30.982 29.762 -0.387 0.000 1.508 159 H HN 0.208 nan 8.280 nan 0.000 0.517 160 G N 4.071 112.570 108.800 -0.501 0.000 2.355 160 G HA2 0.506 4.465 3.960 -0.001 0.000 0.276 160 G HA3 0.506 4.465 3.960 -0.001 0.000 0.276 160 G C -0.549 174.046 174.900 -0.508 0.000 1.198 160 G CA 0.174 45.053 45.100 -0.369 0.000 0.876 160 G HN 0.657 nan 8.290 nan 0.000 0.478 169 V N 5.476 125.431 119.914 0.069 0.000 2.408 169 V HA 0.251 4.371 4.120 -0.001 0.000 0.267 169 V C 0.961 177.185 176.094 0.216 0.000 1.047 169 V CA 0.331 62.725 62.300 0.156 0.000 0.937 169 V CB 1.214 33.084 31.823 0.079 0.000 0.999 169 V HN 0.658 nan 8.190 nan 0.000 0.472 170 V N 2.100 122.199 119.914 0.308 0.000 3.483 170 V HA 0.827 4.946 4.120 -0.001 0.000 0.301 170 V C 0.648 177.033 176.094 0.484 0.000 1.389 170 V CA 0.615 63.135 62.300 0.365 0.000 1.101 170 V CB -0.217 31.821 31.823 0.359 0.000 0.971 170 V HN 0.976 nan 8.190 nan 0.000 0.434 171 G N -0.025 109.047 108.800 0.454 0.000 2.317 171 G HA2 0.529 4.489 3.960 -0.001 0.000 0.293 171 G HA3 0.529 4.489 3.960 -0.001 0.000 0.293 171 G C -1.627 173.533 174.900 0.433 0.000 1.287 171 G CA -0.077 45.217 45.100 0.324 0.000 0.850 171 G HN 1.087 nan 8.290 nan 0.000 0.515 172 Y N -2.396 118.006 120.300 0.169 0.000 2.677 172 Y HA 0.885 5.435 4.550 -0.001 0.000 0.334 172 Y C 0.245 175.936 175.900 -0.349 0.000 1.196 172 Y CA -0.528 57.519 58.100 -0.088 0.000 1.059 172 Y CB 1.141 39.448 38.460 -0.254 0.000 1.315 172 Y HN 1.989 nan 8.280 nan 0.000 0.455 173 G N 0.591 109.010 108.800 -0.634 0.000 2.393 173 G HA2 0.411 4.371 3.960 -0.001 0.000 0.264 173 G HA3 0.411 4.371 3.960 -0.001 0.000 0.264 173 G C -2.051 172.263 174.900 -0.977 0.000 1.221 173 G CA -0.317 44.373 45.100 -0.684 0.000 0.912 173 G HN 1.312 nan 8.290 nan 0.000 0.483 174 D N -1.206 118.871 120.400 -0.538 0.000 2.968 174 D HA 0.523 5.163 4.640 -0.001 0.000 0.301 174 D C -0.271 176.131 176.300 0.170 0.000 1.226 174 D CA -0.365 53.524 54.000 -0.185 0.000 0.746 174 D CB 0.487 41.213 40.800 -0.124 0.000 1.278 174 D HN 0.533 nan 8.370 nan 0.000 0.544 175 N N -0.417 118.060 118.700 -0.372 0.000 4.149 175 N HA 0.104 4.844 4.740 -0.001 0.000 0.231 175 N C -1.388 173.871 175.510 -0.420 0.000 1.279 175 N CA 0.020 52.814 53.050 -0.427 0.000 0.757 175 N CB 0.478 38.595 38.487 -0.617 0.000 1.534 175 N HN 0.111 nan 8.380 nan 0.000 0.414 176 S N -0.772 114.640 115.700 -0.480 0.000 2.661 176 S HA 0.438 4.908 4.470 -0.001 0.000 0.245 176 S C -0.676 173.806 174.600 -0.198 0.000 1.117 176 S CA -0.631 57.290 58.200 -0.465 0.000 1.091 176 S CB -0.204 62.599 63.200 -0.662 0.000 0.887 176 S HN 0.405 nan 8.310 nan 0.000 0.491 189 H N -0.522 118.610 119.070 0.103 0.000 2.551 189 H HA 0.130 4.686 4.556 -0.001 0.000 0.266 189 H C 0.906 176.302 175.328 0.112 0.000 0.977 189 H CA 0.611 56.722 56.048 0.106 0.000 1.163 189 H CB 0.405 30.205 29.762 0.063 0.000 1.381 189 H HN 0.249 nan 8.280 nan 0.000 0.581 190 N N 0.702 119.499 118.700 0.161 0.000 2.412 190 N HA 0.003 4.742 4.740 -0.001 0.000 0.184 190 N C -0.169 175.455 175.510 0.191 0.000 1.101 190 N CA -0.071 53.080 53.050 0.169 0.000 0.881 190 N CB -0.003 38.540 38.487 0.094 0.000 0.969 190 N HN 0.280 nan 8.380 nan 0.000 0.459 191 F N 1.130 121.162 119.950 0.137 0.000 2.410 191 F HA 0.475 5.002 4.527 -0.001 0.000 0.348 191 F C 1.432 177.320 175.800 0.147 0.000 1.106 191 F CA -0.095 58.008 58.000 0.171 0.000 1.163 191 F CB 0.484 39.642 39.000 0.264 0.000 1.129 191 F HN 0.218 nan 8.300 nan 0.000 0.516 192 G N 5.176 113.396 108.800 -0.966 0.000 2.652 192 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.318 192 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.318 192 G C -0.129 174.654 174.900 -0.195 0.000 1.295 192 G CA 0.513 45.250 45.100 -0.604 0.000 0.999 192 G HN 0.812 nan 8.290 nan 0.000 0.548 193 E N 2.178 122.389 120.200 0.018 0.000 1.892 193 E HA 0.377 4.727 4.350 -0.001 0.000 0.271 193 E C 0.108 176.810 176.600 0.171 0.000 1.146 193 E CA 0.351 56.789 56.400 0.063 0.000 1.096 193 E CB -0.296 29.459 29.700 0.091 0.000 1.155 193 E HN 0.531 nan 8.360 nan 0.000 0.458 194 E N 0.625 120.908 120.200 0.138 0.000 2.297 194 E HA -0.298 4.051 4.350 -0.001 0.000 0.228 194 E C 0.764 177.557 176.600 0.322 0.000 1.213 194 E CA 0.294 56.820 56.400 0.210 0.000 0.712 194 E CB -1.314 28.481 29.700 0.159 0.000 1.202 194 E HN 0.945 nan 8.360 nan 0.000 0.376 195 G N -1.731 107.246 108.800 0.295 0.000 2.213 195 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.226 195 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.226 195 G C -0.203 174.718 174.900 0.035 0.000 0.992 195 G CA 0.137 45.360 45.100 0.206 0.000 0.632 195 G HN 0.256 nan 8.290 nan 0.000 0.511 196 Y N -0.305 120.117 120.300 0.204 0.000 2.567 196 Y HA 0.829 5.379 4.550 -0.001 0.000 0.333 196 Y C 0.352 176.336 175.900 0.139 0.000 1.106 196 Y CA -1.042 57.154 58.100 0.161 0.000 1.157 196 Y CB 1.810 40.333 38.460 0.105 0.000 1.277 196 Y HN 0.272 nan 8.280 nan 0.000 0.490 197 I N 1.296 121.986 120.570 0.199 0.000 2.607 197 I HA 0.467 4.637 4.170 -0.001 0.000 0.290 197 I C -1.391 174.702 176.117 -0.040 0.000 1.129 197 I CA -0.806 60.414 61.300 -0.134 0.000 1.042 197 I CB 1.374 39.046 38.000 -0.547 0.000 1.242 197 I HN 0.603 nan 8.210 nan 0.000 0.421 198 R N 7.904 128.370 120.500 -0.056 0.000 2.198 198 R HA 0.567 4.906 4.340 -0.001 0.000 0.339 198 R C -0.976 175.407 176.300 0.138 0.000 1.020 198 R CA -0.456 55.651 56.100 0.011 0.000 0.864 198 R CB 1.366 31.451 30.300 -0.357 0.000 1.105 198 R HN 0.580 nan 8.270 nan 0.000 0.463 199 M N 1.841 121.630 119.600 0.315 0.000 2.363 199 M HA 0.355 4.834 4.480 -0.001 0.000 0.343 199 M C 0.278 176.863 176.300 0.474 0.000 1.165 199 M CA -0.796 54.761 55.300 0.428 0.000 1.046 199 M CB 1.998 34.871 32.600 0.454 0.000 1.648 199 M HN 0.596 nan 8.290 nan 0.000 0.452 200 A N 2.980 126.052 122.820 0.421 0.000 2.580 200 A HA 0.075 4.395 4.320 -0.001 0.000 0.244 200 A C -0.000 177.777 177.584 0.322 0.000 1.045 200 A CA 0.593 52.811 52.037 0.302 0.000 0.761 200 A CB -0.087 19.034 19.000 0.201 0.000 0.962 200 A HN 0.897 nan 8.150 nan 0.000 0.512 201 R N 2.664 123.223 120.500 0.098 0.000 2.589 201 R HA 0.381 4.721 4.340 -0.001 0.000 0.293 201 R C -0.223 176.056 176.300 -0.035 0.000 0.963 201 R CA -0.538 55.503 56.100 -0.098 0.000 0.905 201 R CB 0.517 30.337 30.300 -0.801 0.000 1.144 201 R HN 0.837 nan 8.270 nan 0.000 0.459 202 N N 2.415 121.153 118.700 0.063 0.000 2.754 202 N HA -0.166 4.573 4.740 -0.001 0.000 0.248 202 N C -0.578 174.970 175.510 0.064 0.000 1.093 202 N CA 0.874 53.950 53.050 0.043 0.000 0.699 202 N CB -0.409 38.046 38.487 -0.053 0.000 1.016 202 N HN 0.694 nan 8.380 nan 0.000 0.552 203 K N -1.677 118.804 120.400 0.134 0.000 2.474 203 K HA 0.317 4.637 4.320 -0.001 0.000 0.202 203 K C 0.991 177.710 176.600 0.199 0.000 1.248 203 K CA 0.464 56.839 56.287 0.147 0.000 0.946 203 K CB 0.838 33.437 32.500 0.166 0.000 1.102 203 K HN 0.136 nan 8.250 nan 0.000 0.541 204 S N -1.030 114.396 115.700 -0.456 0.000 3.897 204 S HA 0.241 4.710 4.470 -0.001 0.000 0.214 204 S C -0.613 173.524 174.600 -0.771 0.000 1.102 204 S CA -0.374 57.346 58.200 -0.799 0.000 1.116 204 S CB 0.503 63.483 63.200 -0.366 0.000 1.288 204 S HN 0.091 nan 8.310 nan 0.000 0.458 205 F N 2.984 122.928 119.950 -0.010 0.000 2.622 205 F HA 0.473 5.000 4.527 -0.001 0.000 0.338 205 F C -3.117 172.702 175.800 0.032 0.000 1.334 205 F CA -1.742 56.294 58.000 0.059 0.000 1.179 205 F CB 1.310 40.370 39.000 0.100 0.000 1.471 205 F HN -0.014 nan 8.300 nan 0.000 0.576 206 P HA 0.500 nan 4.420 nan 0.000 0.288 206 P C -0.448 176.961 177.300 0.181 0.000 1.267 206 P CA -0.332 62.828 63.100 0.099 0.000 0.815 206 P CB 2.005 33.707 31.700 0.004 0.000 0.989 216 P HA 0.505 nan 4.420 nan 0.000 0.285 216 P C -1.332 175.856 177.300 -0.187 0.000 1.285 216 P CA -0.251 62.496 63.100 -0.588 0.000 0.854 216 P CB 2.743 33.871 31.700 -0.954 0.000 1.180 217 E N 0.032 120.147 120.200 -0.141 0.000 2.367 217 E HA 0.534 4.884 4.350 -0.001 0.000 0.273 217 E C -0.423 176.149 176.600 -0.046 0.000 0.903 217 E CA -0.791 55.583 56.400 -0.044 0.000 0.764 217 E CB 2.121 31.819 29.700 -0.005 0.000 1.252 217 E HN 0.354 nan 8.360 nan 0.000 0.446 9274 K N 0.000 120.425 120.400 0.042 0.000 2.780 9274 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 9274 K CA 0.000 56.090 56.287 -0.328 0.000 0.838 9274 K CB 0.000 32.375 32.500 -0.208 0.000 1.064 9274 K HN 0.000 nan 8.250 nan 0.000 0.543