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_B 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 XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XSXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXTXXXX XXXXXXXXXX XXXXKXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXcXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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 0.000 176.129 176.117 0.021 0.000 1.063 0 I CA 0.000 61.306 61.300 0.011 0.000 1.566 0 I CB 0.000 38.003 38.000 0.005 0.000 1.214 1 L N 6.049 127.289 121.223 0.028 0.000 2.418 1 L HA 0.462 4.802 4.340 -0.000 0.000 0.265 1 L C -1.770 175.140 176.870 0.068 0.000 1.143 1 L CA -1.518 53.357 54.840 0.058 0.000 0.809 1 L CB 0.396 42.495 42.059 0.066 0.000 1.124 1 L HN 0.290 nan 8.230 nan 0.000 0.456 2 P HA 0.045 nan 4.420 nan 0.000 0.269 2 P C -0.256 177.121 177.300 0.128 0.000 1.215 2 P CA -0.267 62.867 63.100 0.057 0.000 0.780 2 P CB 0.609 32.303 31.700 -0.009 0.000 0.898 3 D N -0.628 119.804 120.400 0.053 0.000 2.183 3 D HA -0.015 4.625 4.640 -0.000 0.000 0.203 3 D C 0.087 176.448 176.300 0.102 0.000 0.969 3 D CA 1.443 55.481 54.000 0.064 0.000 0.842 3 D CB 0.136 40.930 40.800 -0.009 0.000 0.957 3 D HN 0.229 nan 8.370 nan 0.000 0.484 4 S N -0.978 114.673 115.700 -0.081 0.000 2.546 4 S HA 0.634 5.104 4.470 -0.000 0.000 0.274 4 S C -0.778 173.482 174.600 -0.567 0.000 1.121 4 S CA -0.802 57.197 58.200 -0.335 0.000 0.887 4 S CB 3.111 66.184 63.200 -0.211 0.000 1.094 4 S HN -0.183 nan 8.310 nan 0.000 0.474 5 V N 1.833 121.223 119.914 -0.873 0.000 2.888 5 V HA 0.618 4.738 4.120 -0.000 0.000 0.309 5 V C -1.533 174.298 176.094 -0.438 0.000 1.114 5 V CA -0.636 61.250 62.300 -0.691 0.000 0.940 5 V CB 2.235 33.573 31.823 -0.808 0.000 1.021 5 V HN 0.931 nan 8.190 nan 0.000 0.426 6 D N 2.189 122.374 120.400 -0.358 0.000 2.323 6 D HA 0.236 4.876 4.640 -0.000 0.000 0.242 6 D C 0.130 176.319 176.300 -0.185 0.000 1.347 6 D CA -0.440 53.459 54.000 -0.168 0.000 0.988 6 D CB 0.938 41.668 40.800 -0.117 0.000 1.314 6 D HN 0.480 nan 8.370 nan 0.000 0.564 7 W N 2.469 123.759 121.300 -0.016 0.000 2.424 7 W HA -0.043 4.617 4.660 -0.000 0.000 0.264 7 W C 2.149 178.673 176.519 0.007 0.000 1.229 7 W CA 0.337 57.684 57.345 0.003 0.000 1.208 7 W CB 0.053 29.532 29.460 0.032 0.000 1.127 7 W HN 0.319 nan 8.180 nan 0.000 0.588 8 R N 0.271 120.862 120.500 0.153 0.000 2.120 8 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 8 R C 1.698 178.021 176.300 0.039 0.000 1.123 8 R CA 1.524 57.680 56.100 0.093 0.000 0.975 8 R CB -0.467 29.838 30.300 0.008 0.000 0.866 8 R HN 0.356 nan 8.270 nan 0.000 0.446 9 E N 0.737 120.925 120.200 -0.021 0.000 2.268 9 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 9 E C 1.042 177.621 176.600 -0.035 0.000 0.995 9 E CA 0.898 57.268 56.400 -0.050 0.000 0.836 9 E CB 0.085 29.723 29.700 -0.104 0.000 0.763 9 E HN 0.323 nan 8.360 nan 0.000 0.491 10 K N -0.149 120.245 120.400 -0.011 0.000 2.410 10 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 10 K C 0.778 177.444 176.600 0.111 0.000 1.023 10 K CA 0.351 56.657 56.287 0.031 0.000 1.149 10 K CB 0.791 33.296 32.500 0.008 0.000 0.859 10 K HN 0.152 nan 8.250 nan 0.000 0.514 11 G N 0.899 109.760 108.800 0.101 0.000 2.225 11 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.267 11 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.267 11 G C 0.506 175.487 174.900 0.134 0.000 1.024 11 G CA 0.316 45.476 45.100 0.101 0.000 0.784 11 G HN 0.460 nan 8.290 nan 0.000 0.507 12 C N -0.090 119.329 119.300 0.197 0.000 2.778 12 C HA 0.559 5.019 4.460 -0.000 0.000 0.294 12 C C 0.886 175.964 174.990 0.147 0.000 1.331 12 C CA -0.240 58.889 59.018 0.185 0.000 1.741 12 C CB -0.596 27.309 27.740 0.276 0.000 2.106 12 C HN 0.405 nan 8.230 nan 0.000 0.603 13 V N 1.582 121.589 119.914 0.155 0.000 2.525 13 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 13 V C 0.536 176.711 176.094 0.135 0.000 1.034 13 V CA -0.278 62.115 62.300 0.154 0.000 0.863 13 V CB 1.903 33.856 31.823 0.218 0.000 0.999 13 V HN 0.463 nan 8.190 nan 0.000 0.423 14 T N 1.138 115.758 114.554 0.111 0.000 2.732 14 T HA 0.396 4.746 4.350 -0.000 0.000 0.287 14 T C 0.248 175.013 174.700 0.108 0.000 0.993 14 T CA -0.553 61.604 62.100 0.095 0.000 0.966 14 T CB 0.725 69.638 68.868 0.075 0.000 1.047 14 T HN 0.881 nan 8.240 nan 0.000 0.527 15 E N 0.127 120.380 120.200 0.089 0.000 2.404 15 E HA 0.270 4.620 4.350 -0.000 0.000 0.261 15 E C -0.581 176.056 176.600 0.062 0.000 1.074 15 E CA -0.959 55.495 56.400 0.092 0.000 0.917 15 E CB 0.465 30.210 29.700 0.074 0.000 0.965 15 E HN 0.399 nan 8.360 nan 0.000 0.433 16 V N 2.854 122.802 119.914 0.057 0.000 2.740 16 V HA 0.025 4.145 4.120 -0.000 0.000 0.303 16 V C 0.519 176.589 176.094 -0.039 0.000 1.054 16 V CA 0.094 62.374 62.300 -0.033 0.000 1.106 16 V CB 0.698 32.502 31.823 -0.031 0.000 0.957 16 V HN 0.622 nan 8.190 nan 0.000 0.486 17 K N 3.166 123.462 120.400 -0.174 0.000 2.139 17 K HA 0.436 4.756 4.320 -0.000 0.000 0.243 17 K C -0.946 175.477 176.600 -0.295 0.000 0.983 17 K CA -0.679 55.446 56.287 -0.270 0.000 0.890 17 K CB 1.735 33.898 32.500 -0.561 0.000 1.090 17 K HN 0.648 nan 8.250 nan 0.000 0.445 18 Y N 1.939 122.026 120.300 -0.356 0.000 2.376 18 Y HA 0.066 4.616 4.550 -0.000 0.000 0.326 18 Y C 1.293 177.078 175.900 -0.191 0.000 0.970 18 Y CA -0.248 57.727 58.100 -0.208 0.000 1.248 18 Y CB 1.128 39.559 38.460 -0.048 0.000 1.117 18 Y HN 0.605 nan 8.280 nan 0.000 0.476 19 Q N 4.501 123.972 119.800 -0.548 0.000 2.378 19 Q HA 0.267 4.607 4.340 -0.000 0.000 0.205 19 Q C 1.151 177.137 176.000 -0.023 0.000 0.954 19 Q CA 0.734 56.444 55.803 -0.155 0.000 0.901 19 Q CB 0.224 28.947 28.738 -0.025 0.000 0.981 19 Q HN 0.941 nan 8.270 nan 0.000 0.483 20 G N 1.687 110.055 108.800 -0.720 0.000 2.552 20 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.265 20 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.265 20 G C 0.542 175.319 174.900 -0.206 0.000 1.234 20 G CA 0.797 45.619 45.100 -0.463 0.000 0.944 20 G HN 0.767 nan 8.290 nan 0.000 0.568 21 S N -1.366 114.297 115.700 -0.063 0.000 2.650 21 S HA 0.291 4.761 4.470 -0.000 0.000 0.219 21 S C 1.060 175.662 174.600 0.003 0.000 0.960 21 S CA 1.022 59.197 58.200 -0.042 0.000 0.925 21 S CB -0.404 62.782 63.200 -0.023 0.000 0.775 21 S HN 1.689 nan 8.310 nan 0.000 0.525 22 c N 2.784 121.415 118.600 0.052 0.000 2.285 22 c HA 0.752 5.322 4.570 -0.000 0.000 0.335 22 c C 1.327 175.515 174.090 0.163 0.000 1.267 22 c CA -0.654 55.739 56.329 0.106 0.000 1.762 22 c CB -0.670 41.916 42.510 0.126 0.000 2.365 22 c HN 0.568 nan 8.230 nan 0.000 0.527 23 G N 4.876 113.768 108.800 0.153 0.000 3.090 23 G HA2 0.408 4.368 3.960 -0.000 0.000 0.259 23 G HA3 0.408 4.368 3.960 -0.000 0.000 0.259 23 G C 0.750 175.815 174.900 0.275 0.000 0.797 23 G CA 0.440 45.662 45.100 0.203 0.000 2.032 23 G HN 1.307 nan 8.290 nan 0.000 0.614 24 A N 0.405 123.340 122.820 0.191 0.000 2.507 24 A HA 0.223 4.543 4.320 -0.000 0.000 0.270 24 A C 2.208 179.663 177.584 -0.214 0.000 1.318 24 A CA 0.520 52.475 52.037 -0.136 0.000 0.924 24 A CB -0.806 18.109 19.000 -0.141 0.000 1.061 24 A HN 0.961 nan 8.150 nan 0.000 0.516 25 C N -0.928 118.420 119.300 0.079 0.000 2.401 25 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 25 C C 2.519 177.432 174.990 -0.129 0.000 1.233 25 C CA 1.022 60.045 59.018 0.008 0.000 1.753 25 C CB -1.936 25.775 27.740 -0.048 0.000 2.029 25 C HN 0.862 nan 8.230 nan 0.000 0.478 26 W N 2.616 123.819 121.300 -0.161 0.000 2.338 26 W HA 0.005 4.665 4.660 -0.000 0.000 0.304 26 W C 2.282 178.651 176.519 -0.249 0.000 1.212 26 W CA 1.508 58.719 57.345 -0.223 0.000 1.264 26 W CB -1.661 27.653 29.460 -0.244 0.000 1.142 26 W HN 0.495 nan 8.180 nan 0.000 0.512 27 A N 0.893 122.964 122.820 -1.248 0.000 1.898 27 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 27 A C 1.961 179.095 177.584 -0.750 0.000 1.181 27 A CA 1.520 52.821 52.037 -1.227 0.000 0.620 27 A CB -1.454 16.538 19.000 -1.679 0.000 0.819 27 A HN 0.237 nan 8.150 nan 0.000 0.442 28 F N 0.033 119.672 119.950 -0.518 0.000 2.171 28 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 28 F C 2.981 178.622 175.800 -0.264 0.000 1.090 28 F CA 1.446 59.225 58.000 -0.368 0.000 1.293 28 F CB -0.177 38.603 39.000 -0.365 0.000 1.013 28 F HN 0.291 nan 8.300 nan 0.000 0.486 29 S N 0.044 115.686 115.700 -0.097 0.000 2.368 29 S HA -0.185 4.285 4.470 -0.000 0.000 0.225 29 S C 2.251 176.821 174.600 -0.051 0.000 1.030 29 S CA 1.177 59.327 58.200 -0.084 0.000 0.999 29 S CB -0.476 62.655 63.200 -0.115 0.000 0.844 29 S HN 0.293 nan 8.310 nan 0.000 0.459 30 A N 1.323 124.052 122.820 -0.151 0.000 1.873 30 A HA 0.010 4.330 4.320 -0.000 0.000 0.215 30 A C 2.459 180.087 177.584 0.072 0.000 1.186 30 A CA 1.873 53.826 52.037 -0.140 0.000 0.616 30 A CB -1.240 17.494 19.000 -0.444 0.000 0.823 30 A HN 0.962 nan 8.150 nan 0.000 0.442 31 V N -1.668 118.209 119.914 -0.061 0.000 2.515 31 V HA -0.024 4.096 4.120 -0.000 0.000 0.250 31 V C 2.349 178.463 176.094 0.033 0.000 1.058 31 V CA 1.915 64.204 62.300 -0.018 0.000 1.064 31 V CB -1.813 29.945 31.823 -0.107 0.000 0.675 31 V HN 0.402 nan 8.190 nan 0.000 0.461 32 G N 0.202 109.020 108.800 0.030 0.000 2.418 32 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 32 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 32 G C 1.726 176.654 174.900 0.046 0.000 1.158 32 G CA 1.321 46.446 45.100 0.041 0.000 0.771 32 G HN 0.872 nan 8.290 nan 0.000 0.545 33 A N 0.168 123.042 122.820 0.090 0.000 1.898 33 A HA 0.134 4.454 4.320 -0.000 0.000 0.216 33 A C 2.325 179.922 177.584 0.023 0.000 1.181 33 A CA 1.551 53.632 52.037 0.073 0.000 0.620 33 A CB -0.379 18.742 19.000 0.202 0.000 0.819 33 A HN 0.400 nan 8.150 nan 0.000 0.442 34 L N 0.078 121.348 121.223 0.078 0.000 2.156 34 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 34 L C 2.074 178.951 176.870 0.012 0.000 1.095 34 L CA 1.963 56.821 54.840 0.030 0.000 0.770 34 L CB -0.572 41.537 42.059 0.084 0.000 0.914 34 L HN 0.500 nan 8.230 nan 0.000 0.439 35 E N -0.505 119.709 120.200 0.023 0.000 2.118 35 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 35 E C 2.183 178.786 176.600 0.004 0.000 0.992 35 E CA 1.196 57.609 56.400 0.022 0.000 0.804 35 E CB -0.269 29.452 29.700 0.035 0.000 0.741 35 E HN 0.640 nan 8.360 nan 0.000 0.458 36 A N 1.048 123.849 122.820 -0.032 0.000 1.898 36 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 36 A C 2.094 179.621 177.584 -0.094 0.000 1.181 36 A CA 1.083 53.071 52.037 -0.083 0.000 0.620 36 A CB -0.220 18.647 19.000 -0.221 0.000 0.819 36 A HN 0.092 nan 8.150 nan 0.000 0.442 37 Q N -0.854 118.892 119.800 -0.091 0.000 2.119 37 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 37 Q C 2.066 178.052 176.000 -0.022 0.000 0.972 37 Q CA 1.246 57.008 55.803 -0.068 0.000 0.847 37 Q CB -0.642 28.059 28.738 -0.061 0.000 0.903 37 Q HN 0.596 nan 8.270 nan 0.000 0.433 38 L N 1.329 122.548 121.223 -0.006 0.000 2.046 38 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 38 L C 2.258 179.142 176.870 0.023 0.000 1.077 38 L CA 1.922 56.770 54.840 0.014 0.000 0.747 38 L CB -0.532 41.542 42.059 0.024 0.000 0.896 38 L HN 0.003 nan 8.230 nan 0.000 0.432 39 K N -0.122 120.294 120.400 0.026 0.000 2.026 39 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 39 K C 1.995 178.624 176.600 0.049 0.000 1.048 39 K CA 1.981 58.294 56.287 0.043 0.000 0.929 39 K CB -0.712 31.823 32.500 0.059 0.000 0.713 39 K HN 0.432 nan 8.250 nan 0.000 0.439 40 L N 0.116 121.364 121.223 0.041 0.000 2.127 40 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 40 L C 2.810 179.705 176.870 0.042 0.000 1.089 40 L CA 1.977 56.849 54.840 0.054 0.000 0.757 40 L CB -0.717 41.362 42.059 0.034 0.000 0.899 40 L HN 0.376 nan 8.230 nan 0.000 0.434 41 K N -0.176 120.241 120.400 0.028 0.000 2.128 41 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 41 K C 1.959 178.576 176.600 0.029 0.000 1.050 41 K CA 1.452 57.754 56.287 0.026 0.000 0.966 41 K CB -1.015 31.496 32.500 0.018 0.000 0.759 41 K HN 0.507 nan 8.250 nan 0.000 0.454 42 T N -5.147 109.426 114.554 0.031 0.000 3.001 42 T HA 0.380 4.730 4.350 -0.000 0.000 0.251 42 T C 1.700 176.420 174.700 0.034 0.000 1.040 42 T CA 1.142 63.261 62.100 0.032 0.000 0.985 42 T CB 0.504 69.391 68.868 0.032 0.000 1.011 42 T HN 1.351 nan 8.240 nan 0.000 0.509 43 G N 0.828 109.651 108.800 0.040 0.000 2.162 43 G HA2 0.017 3.977 3.960 -0.000 0.000 0.260 43 G HA3 0.017 3.977 3.960 -0.000 0.000 0.260 43 G C 0.140 175.065 174.900 0.042 0.000 0.976 43 G CA 0.379 45.505 45.100 0.042 0.000 0.655 43 G HN 1.114 nan 8.290 nan 0.000 0.533 44 K N -0.400 120.024 120.400 0.041 0.000 2.244 44 K HA 0.872 5.192 4.320 -0.000 0.000 0.260 44 K C -0.431 176.196 176.600 0.045 0.000 0.951 44 K CA -0.523 55.789 56.287 0.041 0.000 0.826 44 K CB 1.869 34.392 32.500 0.039 0.000 1.108 44 K HN 1.131 nan 8.250 nan 0.000 0.433 45 L N 2.676 123.927 121.223 0.048 0.000 2.255 45 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 45 L C -1.015 175.884 176.870 0.049 0.000 1.046 45 L CA -0.677 54.194 54.840 0.052 0.000 0.816 45 L CB 1.224 43.319 42.059 0.059 0.000 1.197 45 L HN 0.426 nan 8.230 nan 0.000 0.427 46 V N 3.707 123.650 119.914 0.048 0.000 2.577 46 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 46 V C 0.155 176.278 176.094 0.048 0.000 1.042 46 V CA -0.712 61.616 62.300 0.047 0.000 0.872 46 V CB 1.877 33.728 31.823 0.047 0.000 0.998 46 V HN 0.754 nan 8.190 nan 0.000 0.423 47 S N 5.456 121.185 115.700 0.049 0.000 2.510 47 S HA 0.489 4.959 4.470 -0.000 0.000 0.279 47 S C -0.093 174.531 174.600 0.040 0.000 1.284 47 S CA -0.253 57.977 58.200 0.049 0.000 1.059 47 S CB 0.122 63.356 63.200 0.058 0.000 0.901 47 S HN 0.462 nan 8.310 nan 0.000 0.491 48 L N 2.111 123.349 121.223 0.025 0.000 2.375 48 L HA 0.405 4.745 4.340 -0.000 0.000 0.268 48 L C 0.872 177.719 176.870 -0.040 0.000 1.058 48 L CA -0.646 54.201 54.840 0.011 0.000 0.803 48 L CB 1.058 43.125 42.059 0.012 0.000 1.212 48 L HN 0.500 nan 8.230 nan 0.000 0.451 49 S N 0.840 116.510 115.700 -0.049 0.000 2.437 49 S HA 0.196 4.666 4.470 -0.000 0.000 0.304 49 S C 0.989 175.403 174.600 -0.311 0.000 1.167 49 S CA -0.076 58.036 58.200 -0.145 0.000 1.106 49 S CB 0.592 63.705 63.200 -0.145 0.000 1.099 49 S HN 0.685 nan 8.310 nan 0.000 0.524 50 A N 4.583 127.148 122.820 -0.425 0.000 1.968 50 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 50 A C 2.063 179.284 177.584 -0.605 0.000 1.169 50 A CA 1.390 52.982 52.037 -0.741 0.000 0.638 50 A CB -0.642 17.442 19.000 -1.528 0.000 0.812 50 A HN 0.761 nan 8.150 nan 0.000 0.446 51 Q N 0.656 120.227 119.800 -0.382 0.000 2.084 51 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 51 Q C 1.805 177.432 176.000 -0.622 0.000 0.978 51 Q CA 2.199 57.808 55.803 -0.323 0.000 0.844 51 Q CB -0.674 27.967 28.738 -0.162 0.000 0.898 51 Q HN 0.812 nan 8.270 nan 0.000 0.426 52 N N -1.207 116.909 118.700 -0.972 0.000 2.094 52 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 52 N C 1.554 176.800 175.510 -0.440 0.000 1.023 52 N CA 1.309 53.829 53.050 -0.883 0.000 0.857 52 N CB -0.087 38.119 38.487 -0.467 0.000 1.013 52 N HN 0.289 nan 8.380 nan 0.000 0.426 53 L N -0.056 120.899 121.223 -0.446 0.000 2.044 53 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 53 L C 2.363 179.053 176.870 -0.300 0.000 1.075 53 L CA 0.568 55.141 54.840 -0.444 0.000 0.747 53 L CB -0.451 41.295 42.059 -0.522 0.000 0.903 53 L HN 0.091 nan 8.230 nan 0.000 0.435 54 V N 0.172 119.882 119.914 -0.339 0.000 2.332 54 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 54 V C 1.993 178.084 176.094 -0.005 0.000 1.055 54 V CA 2.020 64.267 62.300 -0.087 0.000 1.038 54 V CB -0.492 31.257 31.823 -0.123 0.000 0.651 54 V HN 0.464 nan 8.190 nan 0.000 0.450 55 D N -1.275 119.081 120.400 -0.072 0.000 2.213 55 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 55 D C 1.881 178.172 176.300 -0.014 0.000 0.961 55 D CA 1.374 55.379 54.000 0.009 0.000 0.853 55 D CB -0.052 40.822 40.800 0.123 0.000 0.967 55 D HN 0.519 nan 8.370 nan 0.000 0.496 56 c N -0.631 117.875 118.600 -0.155 0.000 2.800 56 c HA 0.244 4.814 4.570 -0.000 0.000 0.379 56 c C 1.288 175.071 174.090 -0.512 0.000 1.304 56 c CA -0.610 55.566 56.329 -0.254 0.000 1.960 56 c CB 0.045 42.419 42.510 -0.226 0.000 2.599 56 c HN 0.096 nan 8.230 nan 0.000 0.578 57 S N -0.700 114.559 115.700 -0.735 0.000 2.562 57 S HA 0.472 4.942 4.470 -0.000 0.000 0.275 57 S C -0.391 174.163 174.600 -0.077 0.000 1.281 57 S CA 0.128 57.966 58.200 -0.604 0.000 1.045 57 S CB -0.079 62.784 63.200 -0.563 0.000 0.962 57 S HN 0.604 nan 8.310 nan 0.000 0.503 58 Y N 1.215 121.507 120.300 -0.014 0.000 4.950 58 Y HA -0.173 4.377 4.550 -0.000 0.000 0.259 58 Y C 1.243 177.129 175.900 -0.023 0.000 0.946 58 Y CA 0.680 58.771 58.100 -0.016 0.000 1.962 58 Y CB -1.680 36.776 38.460 -0.008 0.000 1.422 58 Y HN 1.206 nan 8.280 nan 0.000 0.625 59 G N 0.242 109.062 108.800 0.032 0.000 2.203 59 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 59 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 59 G C -0.015 174.869 174.900 -0.026 0.000 1.012 59 G CA 0.517 45.649 45.100 0.053 0.000 0.749 59 G HN 0.440 nan 8.290 nan 0.000 0.512 60 N N -0.232 118.385 118.700 -0.138 0.000 2.472 60 N HA 0.559 5.299 4.740 -0.000 0.000 0.289 60 N C 0.495 175.831 175.510 -0.289 0.000 1.156 60 N CA -0.431 52.368 53.050 -0.418 0.000 0.940 60 N CB 1.155 39.241 38.487 -0.668 0.000 1.200 60 N HN 0.266 nan 8.380 nan 0.000 0.511 61 K N 0.486 120.680 120.400 -0.342 0.000 2.934 61 K HA 0.266 4.586 4.320 -0.000 0.000 0.210 61 K C 0.877 177.454 176.600 -0.039 0.000 1.122 61 K CA -0.400 55.793 56.287 -0.156 0.000 1.033 61 K CB 0.511 32.920 32.500 -0.152 0.000 0.779 61 K HN 0.797 nan 8.250 nan 0.000 0.459 62 G N 1.314 110.158 108.800 0.073 0.000 2.690 62 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.334 62 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.334 62 G C 1.108 176.200 174.900 0.321 0.000 1.250 62 G CA 0.797 46.067 45.100 0.283 0.000 0.994 62 G HN 0.447 nan 8.290 nan 0.000 0.549 63 c N 1.592 120.295 118.600 0.171 0.000 2.511 63 c HA 0.170 4.740 4.570 -0.000 0.000 0.277 63 c C 2.041 176.203 174.090 0.120 0.000 1.451 63 c CA 0.877 57.296 56.329 0.150 0.000 1.735 63 c CB -1.392 41.165 42.510 0.078 0.000 1.704 63 c HN 0.546 nan 8.230 nan 0.000 0.571 64 N N 0.403 119.151 118.700 0.080 0.000 2.214 64 N HA 0.268 5.008 4.740 -0.000 0.000 0.214 64 N C 0.615 176.099 175.510 -0.043 0.000 1.132 64 N CA 0.793 53.851 53.050 0.013 0.000 0.856 64 N CB 0.795 39.267 38.487 -0.026 0.000 1.020 64 N HN 0.603 nan 8.380 nan 0.000 0.509 65 G N -1.064 107.734 108.800 -0.004 0.000 2.459 65 G HA2 0.315 4.275 3.960 -0.000 0.000 0.685 65 G HA3 0.315 4.275 3.960 -0.000 0.000 0.685 65 G C -0.573 173.757 174.900 -0.949 0.000 1.303 65 G CA -0.583 44.365 45.100 -0.254 0.000 0.907 65 G HN 0.425 nan 8.290 nan 0.000 0.632 66 G N -1.401 106.478 108.800 -1.535 0.000 2.430 66 G HA2 0.730 4.689 3.960 -0.000 0.000 0.300 66 G HA3 0.730 4.689 3.960 -0.000 0.000 0.300 66 G C -1.439 172.686 174.900 -1.292 0.000 1.330 66 G CA -0.610 43.300 45.100 -1.983 0.000 0.813 66 G HN 1.042 nan 8.290 nan 0.000 0.487 67 F N -0.007 119.552 119.950 -0.652 0.000 2.450 67 F HA 0.531 5.058 4.527 -0.000 0.000 0.332 67 F C 1.473 177.153 175.800 -0.200 0.000 1.093 67 F CA -0.905 56.906 58.000 -0.316 0.000 1.003 67 F CB 2.293 41.128 39.000 -0.275 0.000 1.151 67 F HN 0.279 nan 8.300 nan 0.000 0.474 68 M N 0.373 119.960 119.600 -0.022 0.000 2.200 68 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 68 M C 2.266 178.152 176.300 -0.690 0.000 1.066 68 M CA 1.599 56.696 55.300 -0.339 0.000 1.127 68 M CB -0.720 31.695 32.600 -0.308 0.000 1.379 68 M HN 0.791 nan 8.290 nan 0.000 0.420 69 T N -2.195 112.149 114.554 -0.350 0.000 2.777 69 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 69 T C 1.323 175.739 174.700 -0.473 0.000 1.040 69 T CA 1.243 63.064 62.100 -0.465 0.000 1.141 69 T CB -1.433 67.287 68.868 -0.247 0.000 0.868 69 T HN 0.516 nan 8.240 nan 0.000 0.444 75 F N 1.366 121.228 119.950 -0.147 0.000 2.102 75 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 75 F C 2.546 178.286 175.800 -0.099 0.000 1.105 75 F CA 1.971 59.872 58.000 -0.165 0.000 1.239 75 F CB -0.837 37.962 39.000 -0.334 0.000 0.991 75 F HN 0.377 nan 8.300 nan 0.000 0.474 76 Q N -0.380 119.470 119.800 0.083 0.000 2.135 76 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 76 Q C 2.126 178.179 176.000 0.088 0.000 0.981 76 Q CA 1.753 57.677 55.803 0.202 0.000 0.856 76 Q CB -0.943 27.987 28.738 0.320 0.000 0.902 76 Q HN 0.547 nan 8.270 nan 0.000 0.425 77 Y N 0.016 120.137 120.300 -0.299 0.000 2.128 77 Y HA -0.199 4.351 4.550 -0.000 0.000 0.284 77 Y C 1.697 177.438 175.900 -0.265 0.000 1.154 77 Y CA 1.917 59.625 58.100 -0.652 0.000 1.149 77 Y CB -0.334 37.491 38.460 -1.058 0.000 0.976 77 Y HN 0.166 nan 8.280 nan 0.000 0.505 78 I N 0.056 120.404 120.570 -0.369 0.000 2.208 78 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 78 I C 2.374 178.322 176.117 -0.282 0.000 1.097 78 I CA 1.728 62.806 61.300 -0.369 0.000 1.363 78 I CB -0.487 37.486 38.000 -0.045 0.000 1.051 78 I HN 0.284 nan 8.210 nan 0.000 0.413 79 I N 0.732 121.231 120.570 -0.119 0.000 2.113 79 I HA -0.307 3.863 4.170 -0.000 0.000 0.238 79 I C 2.188 178.248 176.117 -0.095 0.000 1.070 79 I CA 1.520 62.788 61.300 -0.054 0.000 1.332 79 I CB -0.616 37.412 38.000 0.047 0.000 1.044 79 I HN 0.222 nan 8.210 nan 0.000 0.402 80 D N 0.687 121.036 120.400 -0.085 0.000 2.123 80 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 80 D C 1.855 178.057 176.300 -0.162 0.000 0.992 80 D CA 1.447 55.413 54.000 -0.056 0.000 0.833 80 D CB -0.625 40.224 40.800 0.083 0.000 0.954 80 D HN 0.261 nan 8.370 nan 0.000 0.455 81 N N 0.426 118.884 118.700 -0.404 0.000 2.459 81 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 81 N C -0.217 175.091 175.510 -0.337 0.000 1.046 81 N CA 0.381 53.124 53.050 -0.513 0.000 0.904 81 N CB 0.061 37.859 38.487 -1.147 0.000 0.964 81 N HN -0.005 nan 8.380 nan 0.000 0.444 82 K N -1.647 118.611 120.400 -0.237 0.000 3.129 82 K HA -0.142 4.178 4.320 -0.000 0.000 0.273 82 K C -0.185 176.370 176.600 -0.075 0.000 1.123 82 K CA 0.445 56.666 56.287 -0.109 0.000 0.800 82 K CB -1.796 30.679 32.500 -0.041 0.000 1.238 82 K HN 0.479 nan 8.250 nan 0.000 0.492 83 G N -0.029 108.672 108.800 -0.165 0.000 2.347 83 G HA2 0.407 4.367 3.960 -0.000 0.000 0.303 83 G HA3 0.407 4.367 3.960 -0.000 0.000 0.303 83 G C -1.865 172.986 174.900 -0.082 0.000 1.481 83 G CA -0.622 44.462 45.100 -0.027 0.000 0.914 83 G HN 0.155 nan 8.290 nan 0.000 0.638 84 I N 0.372 121.034 120.570 0.153 0.000 2.656 84 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 84 I C -1.131 175.182 176.117 0.327 0.000 1.144 84 I CA -0.981 60.454 61.300 0.225 0.000 1.038 84 I CB 2.003 40.068 38.000 0.108 0.000 1.244 84 I HN 0.510 nan 8.210 nan 0.000 0.420 85 D N 4.429 125.074 120.400 0.407 0.000 2.358 85 D HA 0.233 4.873 4.640 -0.000 0.000 0.244 85 D C -0.013 176.398 176.300 0.186 0.000 1.163 85 D CA 0.035 54.223 54.000 0.313 0.000 0.945 85 D CB 1.408 42.453 40.800 0.408 0.000 1.152 85 D HN 0.565 nan 8.370 nan 0.000 0.451 86 S N -0.527 115.263 115.700 0.149 0.000 2.593 86 S HA 0.009 4.479 4.470 -0.000 0.000 0.269 86 S C 0.852 175.498 174.600 0.078 0.000 1.334 86 S CA -0.526 57.727 58.200 0.089 0.000 1.015 86 S CB 1.390 64.628 63.200 0.064 0.000 0.912 86 S HN 0.429 nan 8.310 nan 0.000 0.541 87 D N 1.980 122.412 120.400 0.054 0.000 2.144 87 D HA -0.075 4.564 4.640 -0.000 0.000 0.199 87 D C 2.035 178.372 176.300 0.063 0.000 0.984 87 D CA 1.616 55.651 54.000 0.059 0.000 0.834 87 D CB -0.477 40.358 40.800 0.057 0.000 0.955 87 D HN 0.708 nan 8.370 nan 0.000 0.465 88 A N 0.027 122.866 122.820 0.032 0.000 1.908 88 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 88 A C 2.342 179.891 177.584 -0.060 0.000 1.181 88 A CA 2.455 54.491 52.037 -0.000 0.000 0.627 88 A CB -0.915 18.079 19.000 -0.010 0.000 0.818 88 A HN 0.400 nan 8.150 nan 0.000 0.445 89 S N -3.305 112.329 115.700 -0.110 0.000 2.446 89 S HA 0.031 4.501 4.470 -0.000 0.000 0.225 89 S C 0.534 175.043 174.600 -0.152 0.000 1.016 89 S CA 0.698 58.699 58.200 -0.332 0.000 0.943 89 S CB -0.204 62.665 63.200 -0.552 0.000 0.786 89 S HN 0.488 nan 8.310 nan 0.000 0.508 90 Y N 3.602 123.845 120.300 -0.096 0.000 2.584 90 Y HA 0.490 5.040 4.550 -0.000 0.000 0.358 90 Y C -2.846 173.062 175.900 0.014 0.000 1.028 90 Y CA -3.570 54.520 58.100 -0.017 0.000 1.148 90 Y CB 0.891 39.376 38.460 0.043 0.000 1.126 90 Y HN 0.143 nan 8.280 nan 0.000 0.658 91 P HA -0.049 nan 4.420 nan 0.000 0.269 91 P C -0.718 176.715 177.300 0.222 0.000 1.215 91 P CA 0.134 63.346 63.100 0.186 0.000 0.780 91 P CB 1.107 32.878 31.700 0.119 0.000 0.898 92 Y N 2.800 123.148 120.300 0.080 0.000 2.359 92 Y HA 0.114 4.664 4.550 -0.000 0.000 0.334 92 Y C 1.226 177.181 175.900 0.092 0.000 1.058 92 Y CA 0.287 58.429 58.100 0.070 0.000 1.244 92 Y CB 0.665 39.209 38.460 0.140 0.000 1.187 92 Y HN 0.207 nan 8.280 nan 0.000 0.510 93 K N 4.740 124.888 120.400 -0.419 0.000 2.374 93 K HA 0.319 4.638 4.320 -0.000 0.000 0.202 93 K C 0.388 176.688 176.600 -0.500 0.000 1.040 93 K CA 0.471 56.563 56.287 -0.325 0.000 1.085 93 K CB 0.269 32.686 32.500 -0.137 0.000 0.873 93 K HN 0.798 nan 8.250 nan 0.000 0.539 94 A N 2.282 124.436 122.820 -1.109 0.000 2.739 94 A HA -0.208 4.112 4.320 -0.000 0.000 0.296 94 A C 0.196 177.624 177.584 -0.260 0.000 1.488 94 A CA 1.568 53.196 52.037 -0.681 0.000 0.746 94 A CB -2.167 16.663 19.000 -0.284 0.000 1.047 94 A HN 0.533 nan 8.150 nan 0.000 0.477 95 M N -2.533 116.935 119.600 -0.220 0.000 2.790 95 M HA 0.570 5.050 4.480 -0.000 0.000 0.272 95 M C -1.688 174.580 176.300 -0.054 0.000 1.168 95 M CA -0.934 54.311 55.300 -0.091 0.000 0.829 95 M CB 0.984 33.541 32.600 -0.072 0.000 1.675 95 M HN 0.070 nan 8.290 nan 0.000 0.505 96 D N 2.688 123.080 120.400 -0.013 0.000 2.312 96 D HA 0.361 5.001 4.640 -0.000 0.000 0.252 96 D C -0.782 175.527 176.300 0.015 0.000 1.150 96 D CA 0.290 54.296 54.000 0.010 0.000 0.870 96 D CB 1.357 42.168 40.800 0.019 0.000 1.153 96 D HN 0.521 nan 8.370 nan 0.000 0.457 97 Q N 0.446 120.267 119.800 0.035 0.000 2.496 97 Q HA 0.545 4.885 4.340 -0.000 0.000 0.286 97 Q C 0.009 176.049 176.000 0.067 0.000 1.103 97 Q CA -1.012 54.821 55.803 0.051 0.000 0.813 97 Q CB 1.289 30.074 28.738 0.078 0.000 1.444 97 Q HN 0.398 nan 8.270 nan 0.000 0.443 98 K N 0.211 120.650 120.400 0.064 0.000 2.270 98 K HA 0.206 4.525 4.320 -0.000 0.000 0.276 98 K C -0.073 176.593 176.600 0.110 0.000 1.023 98 K CA -0.385 55.943 56.287 0.069 0.000 0.955 98 K CB 0.404 32.933 32.500 0.049 0.000 0.975 98 K HN 0.739 nan 8.250 nan 0.000 0.471 99 c N 2.517 121.193 118.600 0.126 0.000 2.523 99 c HA 0.107 4.677 4.570 -0.000 0.000 0.406 99 c C 0.737 174.940 174.090 0.189 0.000 1.449 99 c CA 0.533 56.979 56.329 0.195 0.000 1.588 99 c CB -1.329 41.288 42.510 0.178 0.000 2.514 99 c HN 0.862 nan 8.230 nan 0.000 0.606 100 Q N 3.623 123.563 119.800 0.234 0.000 2.155 100 Q HA 0.148 4.488 4.340 -0.000 0.000 0.273 100 Q C -0.622 175.401 176.000 0.039 0.000 0.857 100 Q CA -0.325 55.471 55.803 -0.012 0.000 1.116 100 Q CB 0.422 28.960 28.738 -0.333 0.000 1.209 100 Q HN 0.893 nan 8.270 nan 0.000 0.460 101 Y N 1.529 121.976 120.300 0.246 0.000 2.597 101 Y HA 0.052 4.602 4.550 -0.000 0.000 0.336 101 Y C -0.318 175.666 175.900 0.140 0.000 1.216 101 Y CA 0.507 58.785 58.100 0.296 0.000 1.463 101 Y CB 0.596 39.242 38.460 0.311 0.000 1.303 101 Y HN 0.015 nan 8.280 nan 0.000 0.576 102 D N 2.944 122.866 120.400 -0.798 0.000 2.970 102 D HA 0.106 4.746 4.640 -0.000 0.000 0.230 102 D C 0.335 176.076 176.300 -0.931 0.000 1.276 102 D CA 0.120 53.717 54.000 -0.672 0.000 0.910 102 D CB 1.841 42.397 40.800 -0.407 0.000 1.590 102 D HN 0.649 nan 8.370 nan 0.000 0.551 103 S N 3.235 118.544 115.700 -0.653 0.000 2.442 103 S HA -0.229 4.241 4.470 -0.000 0.000 0.236 103 S C 1.512 175.983 174.600 -0.215 0.000 1.007 103 S CA 0.975 58.992 58.200 -0.306 0.000 0.965 103 S CB -0.281 62.896 63.200 -0.038 0.000 0.773 103 S HN 0.642 nan 8.310 nan 0.000 0.504 104 K N 0.243 120.444 120.400 -0.333 0.000 2.439 104 K HA -0.019 4.301 4.320 -0.000 0.000 0.197 104 K C 0.680 177.145 176.600 -0.225 0.000 1.041 104 K CA 0.813 56.912 56.287 -0.314 0.000 0.970 104 K CB -0.430 31.797 32.500 -0.456 0.000 0.773 104 K HN 0.610 nan 8.250 nan 0.000 0.479 105 Y N 1.303 121.541 120.300 -0.104 0.000 2.636 105 Y HA 0.221 4.770 4.550 -0.000 0.000 0.260 105 Y C 0.317 176.220 175.900 0.004 0.000 1.177 105 Y CA -1.239 56.833 58.100 -0.045 0.000 1.209 105 Y CB 0.632 39.064 38.460 -0.046 0.000 1.166 105 Y HN -0.020 nan 8.280 nan 0.000 0.531 106 R N 1.406 121.983 120.500 0.128 0.000 2.537 106 R HA 0.267 4.607 4.340 -0.000 0.000 0.280 106 R C 0.523 176.909 176.300 0.143 0.000 1.058 106 R CA 0.816 57.020 56.100 0.173 0.000 1.057 106 R CB 0.806 31.206 30.300 0.168 0.000 0.973 106 R HN 0.291 nan 8.270 nan 0.000 0.438 107 A N 3.053 125.957 122.820 0.140 0.000 2.498 107 A HA 0.467 4.787 4.320 -0.000 0.000 0.238 107 A C -0.349 177.284 177.584 0.082 0.000 1.225 107 A CA 0.479 52.577 52.037 0.101 0.000 0.978 107 A CB 0.659 19.716 19.000 0.094 0.000 1.142 107 A HN 0.790 nan 8.150 nan 0.000 0.552 108 A N -0.931 121.943 122.820 0.090 0.000 2.601 108 A HA 0.715 5.035 4.320 -0.000 0.000 0.291 108 A C -0.367 177.252 177.584 0.057 0.000 1.075 108 A CA 0.210 52.285 52.037 0.064 0.000 0.671 108 A CB 0.408 19.441 19.000 0.055 0.000 1.277 108 A HN 0.920 nan 8.150 nan 0.000 0.417 109 T N -2.537 112.037 114.554 0.034 0.000 2.887 109 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 109 T C -0.710 173.992 174.700 0.004 0.000 1.087 109 T CA -0.522 61.586 62.100 0.014 0.000 1.009 109 T CB 1.241 70.117 68.868 0.013 0.000 1.203 109 T HN 2.085 nan 8.240 nan 0.000 0.518 110 C N 1.309 120.604 119.300 -0.008 0.000 2.686 110 C HA 0.743 5.203 4.460 -0.000 0.000 0.318 110 C C 1.364 176.350 174.990 -0.007 0.000 1.160 110 C CA 0.224 59.236 59.018 -0.010 0.000 1.396 110 C CB 0.922 28.668 27.740 0.009 0.000 1.924 110 C HN 1.154 nan 8.230 nan 0.000 0.471 111 S N 2.945 118.637 115.700 -0.014 0.000 2.497 111 S HA 0.296 4.766 4.470 -0.000 0.000 0.218 111 S C 0.121 174.711 174.600 -0.016 0.000 1.023 111 S CA 0.114 58.306 58.200 -0.014 0.000 0.913 111 S CB -0.084 63.105 63.200 -0.018 0.000 0.800 111 S HN 1.005 nan 8.310 nan 0.000 0.505 112 K N -0.645 119.741 120.400 -0.022 0.000 2.809 112 K HA 0.455 4.775 4.320 -0.000 0.000 0.293 112 K C -1.953 174.618 176.600 -0.049 0.000 1.061 112 K CA -1.167 55.093 56.287 -0.045 0.000 0.837 112 K CB 0.317 32.744 32.500 -0.122 0.000 1.524 112 K HN 0.261 nan 8.250 nan 0.000 0.370 113 Y N -1.929 118.248 120.300 -0.205 0.000 2.588 113 Y HA 0.742 5.292 4.550 -0.000 0.000 0.343 113 Y C -1.468 174.230 175.900 -0.336 0.000 1.065 113 Y CA -0.932 56.959 58.100 -0.348 0.000 1.038 113 Y CB 2.370 40.675 38.460 -0.258 0.000 1.297 113 Y HN 0.580 nan 8.280 nan 0.000 0.467 114 T N 2.013 116.316 114.554 -0.419 0.000 2.848 114 T HA 0.358 4.708 4.350 -0.000 0.000 0.285 114 T C -1.196 173.415 174.700 -0.148 0.000 0.995 114 T CA -0.847 61.003 62.100 -0.417 0.000 0.970 114 T CB 1.360 69.826 68.868 -0.670 0.000 0.976 114 T HN 0.649 nan 8.240 nan 0.000 0.441 115 E N 2.497 122.698 120.200 0.002 0.000 2.134 115 E HA 0.389 4.739 4.350 -0.000 0.000 0.278 115 E C -0.673 175.980 176.600 0.088 0.000 0.959 115 E CA -0.825 55.646 56.400 0.119 0.000 0.783 115 E CB 1.095 30.903 29.700 0.179 0.000 1.095 115 E HN 0.268 nan 8.360 nan 0.000 0.399 116 L N 4.857 126.147 121.223 0.112 0.000 2.436 116 L HA 0.218 4.558 4.340 -0.000 0.000 0.265 116 L C -1.834 175.071 176.870 0.058 0.000 1.168 116 L CA -1.618 53.275 54.840 0.089 0.000 0.815 116 L CB -0.472 41.640 42.059 0.089 0.000 1.109 116 L HN 0.412 nan 8.230 nan 0.000 0.462 117 P HA -0.099 nan 4.420 nan 0.000 0.266 117 P C -0.775 176.530 177.300 0.009 0.000 1.195 117 P CA -0.196 62.929 63.100 0.043 0.000 0.768 117 P CB 0.155 31.879 31.700 0.040 0.000 0.838 118 Y N 2.374 122.605 120.300 -0.115 0.000 2.810 118 Y HA 0.175 4.725 4.550 -0.000 0.000 0.332 118 Y C 1.759 177.568 175.900 -0.151 0.000 1.243 118 Y CA 1.779 59.746 58.100 -0.222 0.000 1.537 118 Y CB -0.300 37.995 38.460 -0.275 0.000 1.265 118 Y HN 0.854 nan 8.280 nan 0.000 0.572 119 G N 4.719 113.008 108.800 -0.852 0.000 2.180 119 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 119 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 119 G C -0.003 174.784 174.900 -0.188 0.000 0.989 119 G CA 0.172 44.943 45.100 -0.549 0.000 0.692 119 G HN 0.537 nan 8.290 nan 0.000 0.526 120 R N 0.626 121.052 120.500 -0.123 0.000 2.296 120 R HA 0.348 4.688 4.340 -0.000 0.000 0.327 120 R C 1.157 177.458 176.300 0.003 0.000 1.137 120 R CA -0.450 55.632 56.100 -0.030 0.000 1.020 120 R CB 0.338 30.636 30.300 -0.004 0.000 1.110 120 R HN 0.580 nan 8.270 nan 0.000 0.499 121 E N 1.276 121.513 120.200 0.062 0.000 2.204 121 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 121 E C 0.883 177.608 176.600 0.209 0.000 0.989 121 E CA 1.416 57.942 56.400 0.210 0.000 0.824 121 E CB 0.313 30.209 29.700 0.326 0.000 0.756 121 E HN 0.561 nan 8.360 nan 0.000 0.477 122 D N 0.687 121.144 120.400 0.095 0.000 2.117 122 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 122 D C 2.016 178.350 176.300 0.056 0.000 0.982 122 D CA 0.810 54.840 54.000 0.050 0.000 0.828 122 D CB -0.479 40.334 40.800 0.021 0.000 0.967 122 D HN 0.082 nan 8.370 nan 0.000 0.464 123 V N 0.757 120.703 119.914 0.054 0.000 2.358 123 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 123 V C 2.610 178.742 176.094 0.063 0.000 1.047 123 V CA 1.093 63.423 62.300 0.051 0.000 1.035 123 V CB -0.599 31.249 31.823 0.041 0.000 0.658 123 V HN 0.131 nan 8.190 nan 0.000 0.452 124 L N 0.680 121.937 121.223 0.056 0.000 2.017 124 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 124 L C 2.436 179.396 176.870 0.149 0.000 1.073 124 L CA 2.240 57.089 54.840 0.014 0.000 0.745 124 L CB -0.857 41.084 42.059 -0.198 0.000 0.894 124 L HN 0.274 nan 8.230 nan 0.000 0.432 125 K N -0.423 120.153 120.400 0.294 0.000 2.063 125 K HA -0.290 4.030 4.320 -0.000 0.000 0.208 125 K C 2.152 178.830 176.600 0.131 0.000 1.048 125 K CA 2.000 58.391 56.287 0.174 0.000 0.928 125 K CB -0.268 32.140 32.500 -0.154 0.000 0.713 125 K HN 0.601 nan 8.250 nan 0.000 0.442 126 E N -0.161 120.095 120.200 0.093 0.000 2.110 126 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 126 E C 1.742 178.403 176.600 0.102 0.000 0.988 126 E CA 1.096 57.552 56.400 0.093 0.000 0.804 126 E CB -0.138 29.599 29.700 0.061 0.000 0.745 126 E HN 0.431 nan 8.360 nan 0.000 0.458 127 A N 0.588 123.451 122.820 0.071 0.000 1.873 127 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 127 A C 2.416 180.012 177.584 0.020 0.000 1.186 127 A CA 1.350 53.365 52.037 -0.038 0.000 0.616 127 A CB -0.660 18.291 19.000 -0.083 0.000 0.823 127 A HN 0.224 nan 8.150 nan 0.000 0.442 128 V N -0.121 119.907 119.914 0.190 0.000 2.407 128 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 128 V C 2.970 179.402 176.094 0.564 0.000 1.055 128 V CA 1.964 64.493 62.300 0.382 0.000 1.049 128 V CB -1.112 31.068 31.823 0.595 0.000 0.662 128 V HN 0.618 nan 8.190 nan 0.000 0.455 129 A N 0.140 123.234 122.820 0.456 0.000 1.898 129 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 129 A C 2.016 179.776 177.584 0.293 0.000 1.183 129 A CA 1.635 53.885 52.037 0.355 0.000 0.622 129 A CB -0.361 18.827 19.000 0.313 0.000 0.824 129 A HN 0.583 nan 8.150 nan 0.000 0.444 130 N N -0.873 117.954 118.700 0.212 0.000 2.415 130 N HA 0.039 4.778 4.740 -0.000 0.000 0.174 130 N C 1.214 176.787 175.510 0.106 0.000 1.048 130 N CA 0.615 53.754 53.050 0.150 0.000 0.895 130 N CB 0.143 38.679 38.487 0.081 0.000 1.036 130 N HN 0.306 nan 8.380 nan 0.000 0.449 131 K N 0.655 121.043 120.400 -0.018 0.000 3.216 131 K HA 0.370 4.690 4.320 -0.000 0.000 0.207 131 K C 0.645 177.038 176.600 -0.344 0.000 1.115 131 K CA 0.326 56.470 56.287 -0.239 0.000 1.370 131 K CB -0.293 31.784 32.500 -0.705 0.000 1.892 131 K HN 0.011 nan 8.250 nan 0.000 0.473 132 V N -3.724 116.193 119.914 0.005 0.000 3.045 132 V HA 0.577 4.697 4.120 -0.000 0.000 0.261 132 V C -0.847 175.231 176.094 -0.027 0.000 1.836 132 V CA -0.882 61.414 62.300 -0.008 0.000 0.950 132 V CB 0.915 32.689 31.823 -0.082 0.000 1.363 132 V HN 0.498 nan 8.190 nan 0.000 0.454 133 G N 0.296 109.110 108.800 0.023 0.000 2.388 133 G HA2 0.920 4.879 3.960 -0.000 0.000 0.330 133 G HA3 0.920 4.879 3.960 -0.000 0.000 0.330 133 G C -0.516 174.385 174.900 0.002 0.000 1.142 133 G CA -0.320 44.783 45.100 0.005 0.000 0.908 133 G HN 2.151 nan 8.290 nan 0.000 0.473 134 V N -0.945 118.944 119.914 -0.041 0.000 3.130 134 V HA 0.731 4.851 4.120 -0.000 0.000 0.310 134 V C -1.274 174.774 176.094 -0.077 0.000 1.158 134 V CA -1.296 60.976 62.300 -0.047 0.000 1.029 134 V CB 2.240 34.025 31.823 -0.064 0.000 1.057 134 V HN 0.573 nan 8.190 nan 0.000 0.436 135 D N 1.882 122.242 120.400 -0.068 0.000 2.411 135 D HA 0.667 5.307 4.640 -0.000 0.000 0.225 135 D C 0.467 176.657 176.300 -0.183 0.000 1.156 135 D CA 0.297 54.259 54.000 -0.064 0.000 0.874 135 D CB 1.266 42.094 40.800 0.046 0.000 1.034 135 D HN 1.018 nan 8.370 nan 0.000 0.502 136 A N 4.595 127.162 122.820 -0.421 0.000 2.535 136 A HA 0.171 4.491 4.320 -0.000 0.000 0.273 136 A C 1.122 178.435 177.584 -0.453 0.000 1.267 136 A CA -0.399 51.078 52.037 -0.932 0.000 0.940 136 A CB 0.027 17.985 19.000 -1.736 0.000 1.101 136 A HN 0.502 nan 8.150 nan 0.000 0.521 137 R N 1.578 121.919 120.500 -0.265 0.000 4.263 137 R HA 0.165 4.505 4.340 -0.000 0.000 0.248 137 R C -0.848 175.188 176.300 -0.440 0.000 1.796 137 R CA 0.178 56.142 56.100 -0.228 0.000 1.518 137 R CB -0.332 29.808 30.300 -0.266 0.000 1.342 137 R HN 0.502 nan 8.270 nan 0.000 0.706 138 H N -1.516 117.723 119.070 0.281 0.000 2.806 138 H HA 0.155 4.711 4.556 -0.000 0.000 0.367 138 H C -1.990 173.654 175.328 0.527 0.000 1.136 138 H CA -2.271 53.974 56.048 0.329 0.000 1.178 138 H CB 2.199 32.123 29.762 0.270 0.000 1.718 138 H HN -0.151 nan 8.280 nan 0.000 0.540 139 P HA -0.227 nan 4.420 nan 0.000 0.216 139 P C 1.634 179.283 177.300 0.581 0.000 1.157 139 P CA 2.488 65.894 63.100 0.511 0.000 0.880 139 P CB 0.185 32.057 31.700 0.288 0.000 0.791 140 S N -1.557 114.446 115.700 0.506 0.000 2.423 140 S HA -0.250 4.220 4.470 -0.000 0.000 0.238 140 S C 1.882 176.842 174.600 0.599 0.000 1.028 140 S CA 1.190 59.702 58.200 0.520 0.000 1.000 140 S CB -1.828 61.669 63.200 0.495 0.000 0.797 140 S HN 0.084 nan 8.310 nan 0.000 0.487 141 F N 1.664 121.849 119.950 0.391 0.000 2.163 141 F HA 0.239 4.766 4.527 -0.000 0.000 0.297 141 F C 0.831 176.723 175.800 0.154 0.000 1.094 141 F CA 0.087 58.080 58.000 -0.012 0.000 1.290 141 F CB -0.183 38.694 39.000 -0.204 0.000 1.017 141 F HN 0.096 nan 8.300 nan 0.000 0.483 148 Y N 2.323 122.581 120.300 -0.070 0.000 2.810 148 Y HA -0.056 4.494 4.550 -0.000 0.000 0.332 148 Y C 1.265 176.991 175.900 -0.290 0.000 1.243 148 Y CA 0.930 58.917 58.100 -0.189 0.000 1.537 148 Y CB 0.472 38.678 38.460 -0.423 0.000 1.265 148 Y HN 0.028 nan 8.280 nan 0.000 0.572 149 R N 2.356 122.303 120.500 -0.922 0.000 2.320 149 R HA 0.206 4.546 4.340 -0.000 0.000 0.193 149 R C -0.404 175.339 176.300 -0.928 0.000 0.885 149 R CA 0.967 56.627 56.100 -0.733 0.000 1.085 149 R CB -0.023 30.063 30.300 -0.356 0.000 1.253 149 R HN 0.737 nan 8.270 nan 0.000 0.636 150 S N -1.832 113.248 115.700 -1.033 0.000 2.636 150 S HA 0.645 5.115 4.470 -0.000 0.000 0.268 150 S C 0.099 174.537 174.600 -0.270 0.000 1.159 150 S CA -0.125 57.730 58.200 -0.576 0.000 0.815 150 S CB 1.900 64.938 63.200 -0.270 0.000 1.130 150 S HN 0.546 nan 8.310 nan 0.000 0.471 151 G N -0.502 108.278 108.800 -0.033 0.000 2.681 151 G HA2 0.007 3.967 3.960 -0.000 0.000 0.220 151 G HA3 0.007 3.967 3.960 -0.000 0.000 0.220 151 G C -0.800 174.236 174.900 0.225 0.000 1.353 151 G CA -0.443 44.700 45.100 0.071 0.000 0.872 151 G HN 1.742 nan 8.290 nan 0.000 0.557 152 V N 0.969 120.997 119.914 0.190 0.000 2.385 152 V HA 0.425 4.545 4.120 -0.000 0.000 0.269 152 V C 0.300 176.585 176.094 0.319 0.000 1.043 152 V CA -0.301 62.135 62.300 0.227 0.000 0.906 152 V CB 1.046 32.981 31.823 0.186 0.000 0.995 152 V HN 0.819 nan 8.190 nan 0.000 0.467 153 Y N 6.517 126.942 120.300 0.208 0.000 2.496 153 Y HA 0.376 4.926 4.550 -0.000 0.000 0.334 153 Y C -0.746 175.323 175.900 0.281 0.000 1.080 153 Y CA -0.301 57.928 58.100 0.214 0.000 1.355 153 Y CB 0.272 38.715 38.460 -0.028 0.000 1.193 153 Y HN 0.634 nan 8.280 nan 0.000 0.523 154 Y N 6.393 126.455 120.300 -0.397 0.000 2.361 154 Y HA 0.347 4.897 4.550 -0.000 0.000 0.328 154 Y C -0.392 175.273 175.900 -0.393 0.000 1.044 154 Y CA -0.661 57.199 58.100 -0.400 0.000 1.085 154 Y CB 1.274 39.546 38.460 -0.315 0.000 1.194 154 Y HN 0.733 nan 8.280 nan 0.000 0.438 155 E N 2.603 122.356 120.200 -0.745 0.000 2.872 155 E HA 0.298 4.648 4.350 -0.000 0.000 0.221 155 E C -0.886 175.420 176.600 -0.490 0.000 1.119 155 E CA 0.619 56.705 56.400 -0.522 0.000 1.048 155 E CB 0.330 29.786 29.700 -0.406 0.000 2.574 155 E HN 0.633 nan 8.360 nan 0.000 0.568 156 N N 0.706 119.485 118.700 0.131 0.000 2.438 156 N HA -0.127 4.613 4.740 -0.000 0.000 0.295 156 N C -0.366 175.202 175.510 0.098 0.000 1.416 156 N CA 0.879 54.006 53.050 0.128 0.000 0.646 156 N CB -1.429 37.111 38.487 0.088 0.000 0.955 156 N HN 0.307 nan 8.380 nan 0.000 0.502 157 V N 0.102 120.095 119.914 0.131 0.000 2.834 157 V HA 0.582 4.701 4.120 -0.000 0.000 0.301 157 V C 1.172 177.275 176.094 0.015 0.000 1.066 157 V CA 0.190 62.533 62.300 0.073 0.000 1.052 157 V CB 1.740 33.639 31.823 0.126 0.000 1.021 157 V HN 0.803 nan 8.190 nan 0.000 0.480 158 N N -0.339 118.352 118.700 -0.015 0.000 1.938 158 N HA 0.163 4.903 4.740 -0.000 0.000 0.225 158 N C -0.311 175.209 175.510 0.016 0.000 1.400 158 N CA -0.189 52.846 53.050 -0.026 0.000 0.772 158 N CB -0.085 38.383 38.487 -0.031 0.000 1.124 158 N HN 0.889 nan 8.380 nan 0.000 0.513 159 H N 0.225 119.208 119.070 -0.145 0.000 2.744 159 H HA 0.696 5.252 4.556 -0.000 0.000 0.339 159 H C -0.508 174.727 175.328 -0.154 0.000 1.004 159 H CA -0.759 55.184 56.048 -0.174 0.000 1.257 159 H CB 1.365 30.926 29.762 -0.335 0.000 1.552 159 H HN 0.249 nan 8.280 nan 0.000 0.522 160 G N 4.091 112.610 108.800 -0.467 0.000 2.333 160 G HA2 0.516 4.476 3.960 -0.000 0.000 0.290 160 G HA3 0.516 4.476 3.960 -0.000 0.000 0.290 160 G C -0.547 174.031 174.900 -0.537 0.000 1.150 160 G CA 0.127 45.009 45.100 -0.364 0.000 0.895 160 G HN 0.651 nan 8.290 nan 0.000 0.444 169 V N 5.554 125.513 119.914 0.074 0.000 2.389 169 V HA 0.238 4.358 4.120 -0.000 0.000 0.264 169 V C 0.989 177.218 176.094 0.224 0.000 1.049 169 V CA 0.349 62.745 62.300 0.161 0.000 0.932 169 V CB 1.170 33.041 31.823 0.081 0.000 1.011 169 V HN 0.666 nan 8.190 nan 0.000 0.475 170 V N 2.219 122.320 119.914 0.311 0.000 3.376 170 V HA 0.826 4.946 4.120 -0.000 0.000 0.313 170 V C 0.647 177.022 176.094 0.467 0.000 1.393 170 V CA 0.641 63.161 62.300 0.366 0.000 1.125 170 V CB -0.226 31.810 31.823 0.355 0.000 1.037 170 V HN 0.958 nan 8.190 nan 0.000 0.440 171 G N -0.046 109.020 108.800 0.443 0.000 2.317 171 G HA2 0.526 4.486 3.960 -0.000 0.000 0.293 171 G HA3 0.526 4.486 3.960 -0.000 0.000 0.293 171 G C -1.597 173.554 174.900 0.418 0.000 1.287 171 G CA -0.079 45.206 45.100 0.309 0.000 0.850 171 G HN 1.167 nan 8.290 nan 0.000 0.515 172 Y N -2.408 117.981 120.300 0.148 0.000 2.677 172 Y HA 0.874 5.424 4.550 -0.000 0.000 0.334 172 Y C 0.211 175.862 175.900 -0.415 0.000 1.196 172 Y CA -0.504 57.520 58.100 -0.127 0.000 1.059 172 Y CB 1.100 39.404 38.460 -0.260 0.000 1.315 172 Y HN 2.020 nan 8.280 nan 0.000 0.455 173 G N 0.213 108.577 108.800 -0.727 0.000 2.393 173 G HA2 0.392 4.352 3.960 -0.000 0.000 0.264 173 G HA3 0.392 4.352 3.960 -0.000 0.000 0.264 173 G C -2.087 172.264 174.900 -0.917 0.000 1.221 173 G CA -0.298 44.375 45.100 -0.711 0.000 0.912 173 G HN 1.271 nan 8.290 nan 0.000 0.483 174 D N -0.153 119.979 120.400 -0.446 0.000 2.945 174 D HA 0.446 5.086 4.640 -0.000 0.000 0.340 174 D C -0.192 176.213 176.300 0.175 0.000 1.240 174 D CA -0.336 53.586 54.000 -0.130 0.000 0.749 174 D CB 0.590 41.333 40.800 -0.096 0.000 1.217 174 D HN 0.461 nan 8.370 nan 0.000 0.514 175 N N -0.179 118.292 118.700 -0.381 0.000 4.387 175 N HA -0.020 4.720 4.740 -0.000 0.000 0.221 175 N C -1.443 173.804 175.510 -0.438 0.000 1.261 175 N CA 0.031 52.807 53.050 -0.456 0.000 0.772 175 N CB 0.496 38.560 38.487 -0.704 0.000 1.524 175 N HN -0.035 nan 8.380 nan 0.000 0.440 176 S N -0.613 114.794 115.700 -0.487 0.000 2.592 176 S HA 0.447 4.917 4.470 -0.000 0.000 0.243 176 S C -0.710 173.764 174.600 -0.209 0.000 1.160 176 S CA -0.628 57.300 58.200 -0.453 0.000 1.145 176 S CB -0.331 62.512 63.200 -0.596 0.000 0.909 176 S HN 0.408 nan 8.310 nan 0.000 0.487 189 H N -0.263 118.888 119.070 0.136 0.000 2.546 189 H HA 0.055 4.611 4.556 -0.000 0.000 0.277 189 H C 1.258 176.671 175.328 0.141 0.000 1.004 189 H CA 0.986 57.110 56.048 0.126 0.000 1.231 189 H CB 0.128 29.940 29.762 0.082 0.000 1.382 189 H HN 0.374 nan 8.280 nan 0.000 0.580 190 N N 0.923 119.547 118.700 -0.127 0.000 2.244 190 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 190 N C 0.489 176.085 175.510 0.144 0.000 1.016 190 N CA 0.239 53.285 53.050 -0.007 0.000 0.866 190 N CB -0.217 38.235 38.487 -0.059 0.000 0.980 190 N HN 0.236 nan 8.380 nan 0.000 0.430 191 F N 2.072 122.082 119.950 0.099 0.000 2.529 191 F HA 0.270 4.797 4.527 -0.000 0.000 0.365 191 F C 1.588 177.464 175.800 0.126 0.000 1.102 191 F CA 0.272 58.360 58.000 0.147 0.000 1.271 191 F CB 0.313 39.453 39.000 0.233 0.000 1.120 191 F HN 0.263 nan 8.300 nan 0.000 0.579 192 G N 5.226 113.477 108.800 -0.915 0.000 2.684 192 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.332 192 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.332 192 G C -0.061 174.722 174.900 -0.195 0.000 1.306 192 G CA 0.698 45.420 45.100 -0.630 0.000 1.002 192 G HN 0.802 nan 8.290 nan 0.000 0.545 193 E N 2.188 122.403 120.200 0.024 0.000 1.964 193 E HA 0.407 4.757 4.350 -0.000 0.000 0.264 193 E C -0.025 176.699 176.600 0.206 0.000 1.120 193 E CA 0.236 56.687 56.400 0.085 0.000 1.061 193 E CB -0.143 29.625 29.700 0.114 0.000 1.190 193 E HN 0.541 nan 8.360 nan 0.000 0.459 194 E N 0.764 121.068 120.200 0.173 0.000 2.297 194 E HA -0.303 4.047 4.350 -0.000 0.000 0.228 194 E C 0.786 177.585 176.600 0.331 0.000 1.213 194 E CA 0.305 56.853 56.400 0.247 0.000 0.712 194 E CB -1.346 28.477 29.700 0.204 0.000 1.202 194 E HN 0.962 nan 8.360 nan 0.000 0.376 195 G N -1.710 107.265 108.800 0.292 0.000 2.232 195 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.226 195 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.226 195 G C -0.141 174.760 174.900 0.002 0.000 0.996 195 G CA 0.195 45.394 45.100 0.164 0.000 0.626 195 G HN 0.271 nan 8.290 nan 0.000 0.509 196 Y N -0.248 120.191 120.300 0.233 0.000 2.534 196 Y HA 0.823 5.373 4.550 -0.000 0.000 0.329 196 Y C 0.429 176.437 175.900 0.181 0.000 1.154 196 Y CA -0.965 57.246 58.100 0.186 0.000 1.192 196 Y CB 1.720 40.251 38.460 0.119 0.000 1.275 196 Y HN 0.271 nan 8.280 nan 0.000 0.491 197 I N 1.340 122.044 120.570 0.223 0.000 2.610 197 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 197 I C -1.380 174.681 176.117 -0.094 0.000 1.163 197 I CA -0.779 60.420 61.300 -0.168 0.000 1.044 197 I CB 1.216 38.902 38.000 -0.523 0.000 1.251 197 I HN 0.612 nan 8.210 nan 0.000 0.424 198 R N 7.927 128.355 120.500 -0.120 0.000 2.196 198 R HA 0.534 4.874 4.340 -0.000 0.000 0.340 198 R C -0.895 175.468 176.300 0.105 0.000 1.043 198 R CA -0.347 55.743 56.100 -0.017 0.000 0.883 198 R CB 1.141 31.224 30.300 -0.360 0.000 1.078 198 R HN 0.570 nan 8.270 nan 0.000 0.462 199 M N 1.965 121.743 119.600 0.297 0.000 2.300 199 M HA 0.330 4.810 4.480 -0.000 0.000 0.348 199 M C 0.309 176.896 176.300 0.478 0.000 1.151 199 M CA -0.742 54.813 55.300 0.425 0.000 1.046 199 M CB 1.973 34.847 32.600 0.456 0.000 1.647 199 M HN 0.605 nan 8.290 nan 0.000 0.451 200 A N 3.207 126.285 122.820 0.431 0.000 2.591 200 A HA 0.047 4.367 4.320 -0.000 0.000 0.244 200 A C 0.024 177.797 177.584 0.315 0.000 1.031 200 A CA 0.635 52.849 52.037 0.296 0.000 0.767 200 A CB -0.089 19.014 19.000 0.171 0.000 0.942 200 A HN 0.902 nan 8.150 nan 0.000 0.514 201 R N 2.623 123.171 120.500 0.080 0.000 2.589 201 R HA 0.375 4.715 4.340 -0.000 0.000 0.293 201 R C -0.178 176.095 176.300 -0.046 0.000 0.963 201 R CA -0.548 55.480 56.100 -0.120 0.000 0.905 201 R CB 0.517 30.335 30.300 -0.804 0.000 1.144 201 R HN 0.842 nan 8.270 nan 0.000 0.459 202 N N 2.452 121.182 118.700 0.050 0.000 2.740 202 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 202 N C -0.605 174.933 175.510 0.048 0.000 1.062 202 N CA 0.871 53.940 53.050 0.032 0.000 0.704 202 N CB -0.394 38.056 38.487 -0.061 0.000 0.968 202 N HN 0.682 nan 8.380 nan 0.000 0.547 203 K N -1.826 118.645 120.400 0.117 0.000 2.511 203 K HA 0.314 4.634 4.320 -0.000 0.000 0.206 203 K C 0.976 177.689 176.600 0.187 0.000 1.333 203 K CA 0.368 56.727 56.287 0.120 0.000 0.957 203 K CB 0.876 33.445 32.500 0.115 0.000 1.172 203 K HN 0.125 nan 8.250 nan 0.000 0.547 204 S N -0.984 114.424 115.700 -0.488 0.000 3.897 204 S HA 0.249 4.719 4.470 -0.000 0.000 0.214 204 S C -0.797 173.308 174.600 -0.826 0.000 1.102 204 S CA -0.347 57.291 58.200 -0.938 0.000 1.116 204 S CB 0.475 63.375 63.200 -0.500 0.000 1.288 204 S HN 0.086 nan 8.310 nan 0.000 0.458 205 F N 2.929 122.848 119.950 -0.052 0.000 2.660 205 F HA 0.485 5.012 4.527 -0.000 0.000 0.352 205 F C -3.089 172.722 175.800 0.019 0.000 1.257 205 F CA -1.777 56.244 58.000 0.036 0.000 1.200 205 F CB 1.056 40.109 39.000 0.089 0.000 1.473 205 F HN -0.018 nan 8.300 nan 0.000 0.561 206 P HA 0.512 nan 4.420 nan 0.000 0.286 206 P C -0.353 177.056 177.300 0.181 0.000 1.261 206 P CA -0.293 62.865 63.100 0.097 0.000 0.821 206 P CB 1.921 33.626 31.700 0.008 0.000 1.013 216 P HA 0.524 nan 4.420 nan 0.000 0.285 216 P C -1.348 175.839 177.300 -0.188 0.000 1.285 216 P CA -0.258 62.481 63.100 -0.601 0.000 0.854 216 P CB 2.744 33.867 31.700 -0.963 0.000 1.180 217 E N -0.180 119.935 120.200 -0.142 0.000 2.383 217 E HA 0.522 4.872 4.350 -0.000 0.000 0.275 217 E C -0.470 176.103 176.600 -0.046 0.000 0.918 217 E CA -0.758 55.615 56.400 -0.044 0.000 0.764 217 E CB 2.107 31.804 29.700 -0.005 0.000 1.252 217 E HN 0.346 nan 8.360 nan 0.000 0.449 9274 K N 0.000 120.458 120.400 0.096 0.000 2.780 9274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 9274 K CA 0.000 56.132 56.287 -0.259 0.000 0.838 9274 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 9274 K HN 0.000 nan 8.250 nan 0.000 0.543