REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fud_1_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 0.000 176.132 176.117 0.024 0.000 1.063 0 I CA 0.000 61.308 61.300 0.014 0.000 1.566 0 I CB 0.000 38.005 38.000 0.008 0.000 1.214 1 L N 6.619 127.861 121.223 0.031 0.000 2.334 1 L HA 0.616 4.956 4.340 0.000 0.000 0.275 1 L C -1.761 175.150 176.870 0.070 0.000 1.036 1 L CA -1.623 53.256 54.840 0.064 0.000 0.807 1 L CB 1.306 43.410 42.059 0.076 0.000 1.231 1 L HN 0.366 nan 8.230 nan 0.000 0.438 2 P HA 0.057 nan 4.420 nan 0.000 0.269 2 P C -0.487 176.885 177.300 0.120 0.000 1.215 2 P CA -0.312 62.817 63.100 0.048 0.000 0.780 2 P CB 1.091 32.779 31.700 -0.020 0.000 0.898 3 D N -0.389 120.043 120.400 0.053 0.000 2.219 3 D HA -0.048 4.592 4.640 0.000 0.000 0.205 3 D C 0.755 177.124 176.300 0.115 0.000 0.970 3 D CA 1.291 55.330 54.000 0.066 0.000 0.851 3 D CB 0.093 40.888 40.800 -0.007 0.000 0.943 3 D HN 0.519 nan 8.370 nan 0.000 0.488 4 S N -1.157 114.515 115.700 -0.047 0.000 2.556 4 S HA 0.671 5.141 4.470 0.000 0.000 0.271 4 S C -0.885 173.401 174.600 -0.523 0.000 1.135 4 S CA -0.884 57.147 58.200 -0.282 0.000 0.858 4 S CB 2.656 65.745 63.200 -0.184 0.000 1.114 4 S HN -0.175 nan 8.310 nan 0.000 0.468 5 V N 1.349 120.779 119.914 -0.806 0.000 2.971 5 V HA 0.711 4.831 4.120 0.000 0.000 0.309 5 V C -1.659 174.186 176.094 -0.415 0.000 1.130 5 V CA -0.516 61.386 62.300 -0.664 0.000 0.964 5 V CB 2.189 33.519 31.823 -0.822 0.000 1.029 5 V HN 1.062 nan 8.190 nan 0.000 0.427 6 D N 1.795 121.986 120.400 -0.348 0.000 2.323 6 D HA 0.247 4.888 4.640 0.000 0.000 0.242 6 D C -0.021 176.175 176.300 -0.172 0.000 1.347 6 D CA -0.427 53.479 54.000 -0.156 0.000 0.988 6 D CB 1.009 41.743 40.800 -0.110 0.000 1.314 6 D HN 0.485 nan 8.370 nan 0.000 0.564 7 W N 2.483 123.774 121.300 -0.015 0.000 2.538 7 W HA 0.013 4.673 4.660 0.000 0.000 0.254 7 W C 2.124 178.649 176.519 0.010 0.000 1.249 7 W CA 0.183 57.531 57.345 0.003 0.000 1.253 7 W CB 0.117 29.596 29.460 0.031 0.000 1.130 7 W HN 0.303 nan 8.180 nan 0.000 0.618 8 R N 0.234 120.829 120.500 0.157 0.000 2.148 8 R HA -0.122 4.218 4.340 0.000 0.000 0.227 8 R C 1.623 177.949 176.300 0.043 0.000 1.103 8 R CA 1.381 57.538 56.100 0.096 0.000 0.983 8 R CB -0.359 29.950 30.300 0.014 0.000 0.874 8 R HN 0.342 nan 8.270 nan 0.000 0.451 9 E N 0.649 120.842 120.200 -0.012 0.000 2.274 9 E HA -0.124 4.226 4.350 0.000 0.000 0.194 9 E C 1.038 177.620 176.600 -0.029 0.000 0.996 9 E CA 0.806 57.181 56.400 -0.042 0.000 0.840 9 E CB 0.167 29.812 29.700 -0.093 0.000 0.772 9 E HN 0.304 nan 8.360 nan 0.000 0.491 10 K N -0.183 120.213 120.400 -0.006 0.000 2.417 10 K HA 0.136 4.456 4.320 0.000 0.000 0.196 10 K C 0.807 177.473 176.600 0.111 0.000 1.023 10 K CA 0.394 56.700 56.287 0.031 0.000 1.122 10 K CB 0.815 33.319 32.500 0.005 0.000 0.850 10 K HN 0.146 nan 8.250 nan 0.000 0.521 11 G N 1.116 109.978 108.800 0.103 0.000 2.198 11 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 11 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 11 G C 0.522 175.502 174.900 0.133 0.000 1.025 11 G CA 0.292 45.454 45.100 0.103 0.000 0.769 11 G HN 0.452 nan 8.290 nan 0.000 0.507 12 C N -0.097 119.319 119.300 0.193 0.000 2.884 12 C HA 0.547 5.007 4.460 0.000 0.000 0.287 12 C C 0.940 176.015 174.990 0.141 0.000 1.310 12 C CA -0.223 58.899 59.018 0.174 0.000 1.725 12 C CB -0.570 27.317 27.740 0.244 0.000 2.060 12 C HN 0.406 nan 8.230 nan 0.000 0.618 13 V N 1.749 121.756 119.914 0.155 0.000 2.483 13 V HA 0.426 4.546 4.120 0.000 0.000 0.297 13 V C 0.563 176.740 176.094 0.138 0.000 1.027 13 V CA -0.235 62.159 62.300 0.156 0.000 0.855 13 V CB 1.764 33.719 31.823 0.219 0.000 0.995 13 V HN 0.471 nan 8.190 nan 0.000 0.424 14 T N 0.950 115.573 114.554 0.115 0.000 2.770 14 T HA 0.400 4.751 4.350 0.000 0.000 0.281 14 T C 0.238 175.008 174.700 0.118 0.000 0.981 14 T CA -0.450 61.711 62.100 0.102 0.000 0.955 14 T CB 1.012 69.928 68.868 0.080 0.000 1.060 14 T HN 0.840 nan 8.240 nan 0.000 0.531 15 E N -0.049 120.212 120.200 0.101 0.000 2.418 15 E HA 0.182 4.533 4.350 0.000 0.000 0.261 15 E C -0.612 176.036 176.600 0.080 0.000 1.070 15 E CA -0.775 55.690 56.400 0.108 0.000 0.931 15 E CB 0.506 30.263 29.700 0.095 0.000 0.954 15 E HN 0.455 nan 8.360 nan 0.000 0.439 16 V N 4.448 124.411 119.914 0.081 0.000 2.585 16 V HA 0.039 4.159 4.120 0.000 0.000 0.296 16 V C 0.453 176.529 176.094 -0.030 0.000 1.035 16 V CA 0.134 62.425 62.300 -0.015 0.000 1.084 16 V CB 0.835 32.654 31.823 -0.007 0.000 0.953 16 V HN 0.630 nan 8.190 nan 0.000 0.483 17 K N 3.560 123.862 120.400 -0.163 0.000 2.139 17 K HA 0.413 4.733 4.320 0.000 0.000 0.243 17 K C -0.850 175.567 176.600 -0.305 0.000 0.983 17 K CA -0.626 55.506 56.287 -0.258 0.000 0.890 17 K CB 1.581 33.789 32.500 -0.488 0.000 1.090 17 K HN 0.666 nan 8.250 nan 0.000 0.445 18 Y N 1.938 122.005 120.300 -0.387 0.000 2.376 18 Y HA 0.055 4.605 4.550 0.000 0.000 0.326 18 Y C 1.330 177.078 175.900 -0.253 0.000 0.970 18 Y CA -0.262 57.682 58.100 -0.260 0.000 1.248 18 Y CB 1.091 39.485 38.460 -0.110 0.000 1.117 18 Y HN 0.599 nan 8.280 nan 0.000 0.476 19 Q N 4.466 123.862 119.800 -0.674 0.000 2.378 19 Q HA 0.255 4.595 4.340 0.000 0.000 0.205 19 Q C 1.176 177.057 176.000 -0.198 0.000 0.954 19 Q CA 0.729 56.333 55.803 -0.331 0.000 0.901 19 Q CB 0.247 28.893 28.738 -0.154 0.000 0.981 19 Q HN 0.931 nan 8.270 nan 0.000 0.483 20 G N 1.686 109.924 108.800 -0.936 0.000 2.547 20 G HA2 -0.428 3.532 3.960 0.000 0.000 0.271 20 G HA3 -0.428 3.532 3.960 0.000 0.000 0.271 20 G C 0.604 175.345 174.900 -0.265 0.000 1.209 20 G CA 0.848 45.544 45.100 -0.672 0.000 0.959 20 G HN 0.757 nan 8.290 nan 0.000 0.563 21 S N -1.351 114.286 115.700 -0.106 0.000 2.603 21 S HA 0.281 4.751 4.470 0.000 0.000 0.220 21 S C 1.160 175.758 174.600 -0.003 0.000 0.967 21 S CA 1.049 59.218 58.200 -0.053 0.000 0.920 21 S CB -0.340 62.841 63.200 -0.031 0.000 0.773 21 S HN 1.658 nan 8.310 nan 0.000 0.529 22 c N 3.030 121.652 118.600 0.036 0.000 2.325 22 c HA 0.733 5.303 4.570 0.000 0.000 0.347 22 c C 1.351 175.533 174.090 0.153 0.000 1.263 22 c CA -0.668 55.718 56.329 0.096 0.000 1.806 22 c CB -0.747 41.835 42.510 0.119 0.000 2.405 22 c HN 0.568 nan 8.230 nan 0.000 0.537 23 G N 4.945 113.836 108.800 0.150 0.000 3.003 23 G HA2 0.418 4.378 3.960 0.000 0.000 0.266 23 G HA3 0.418 4.378 3.960 0.000 0.000 0.266 23 G C 0.709 175.770 174.900 0.268 0.000 0.755 23 G CA 0.426 45.644 45.100 0.197 0.000 2.061 23 G HN 1.309 nan 8.290 nan 0.000 0.599 24 A N 0.581 123.510 122.820 0.182 0.000 2.545 24 A HA 0.226 4.546 4.320 0.000 0.000 0.277 24 A C 2.174 179.629 177.584 -0.215 0.000 1.301 24 A CA 0.506 52.472 52.037 -0.119 0.000 0.935 24 A CB -0.770 18.179 19.000 -0.085 0.000 1.093 24 A HN 0.966 nan 8.150 nan 0.000 0.519 25 C N -1.023 118.286 119.300 0.015 0.000 2.403 25 C HA -0.179 4.281 4.460 0.000 0.000 0.277 25 C C 2.500 177.377 174.990 -0.187 0.000 1.248 25 C CA 0.964 59.924 59.018 -0.096 0.000 1.762 25 C CB -1.913 25.664 27.740 -0.271 0.000 2.014 25 C HN 0.861 nan 8.230 nan 0.000 0.486 26 W N 2.563 123.743 121.300 -0.201 0.000 2.358 26 W HA 0.040 4.700 4.660 0.000 0.000 0.303 26 W C 2.261 178.622 176.519 -0.263 0.000 1.208 26 W CA 1.407 58.602 57.345 -0.250 0.000 1.274 26 W CB -1.615 27.680 29.460 -0.274 0.000 1.138 26 W HN 0.481 nan 8.180 nan 0.000 0.515 27 A N 0.945 122.958 122.820 -1.345 0.000 1.873 27 A HA -0.077 4.243 4.320 0.000 0.000 0.215 27 A C 1.951 179.060 177.584 -0.792 0.000 1.186 27 A CA 1.531 52.780 52.037 -1.313 0.000 0.616 27 A CB -1.446 16.513 19.000 -1.736 0.000 0.823 27 A HN 0.224 nan 8.150 nan 0.000 0.442 28 F N 0.026 119.646 119.950 -0.549 0.000 2.186 28 F HA -0.137 4.390 4.527 0.000 0.000 0.299 28 F C 2.974 178.608 175.800 -0.278 0.000 1.090 28 F CA 1.450 59.219 58.000 -0.386 0.000 1.307 28 F CB -0.254 38.516 39.000 -0.383 0.000 1.019 28 F HN 0.277 nan 8.300 nan 0.000 0.489 29 S N 0.084 115.716 115.700 -0.114 0.000 2.359 29 S HA -0.222 4.248 4.470 0.000 0.000 0.224 29 S C 2.303 176.870 174.600 -0.054 0.000 1.035 29 S CA 1.283 59.428 58.200 -0.093 0.000 1.018 29 S CB -0.555 62.572 63.200 -0.122 0.000 0.876 29 S HN 0.305 nan 8.310 nan 0.000 0.448 30 A N 1.322 124.048 122.820 -0.157 0.000 1.877 30 A HA -0.031 4.289 4.320 0.000 0.000 0.216 30 A C 2.477 180.112 177.584 0.084 0.000 1.186 30 A CA 2.095 54.054 52.037 -0.130 0.000 0.620 30 A CB -1.322 17.404 19.000 -0.457 0.000 0.822 30 A HN 0.988 nan 8.150 nan 0.000 0.443 31 V N -1.669 118.205 119.914 -0.067 0.000 2.490 31 V HA -0.032 4.088 4.120 0.000 0.000 0.250 31 V C 2.359 178.468 176.094 0.024 0.000 1.061 31 V CA 1.953 64.236 62.300 -0.028 0.000 1.064 31 V CB -1.835 29.912 31.823 -0.128 0.000 0.670 31 V HN 0.417 nan 8.190 nan 0.000 0.461 32 G N 0.173 108.987 108.800 0.023 0.000 2.418 32 G HA2 -0.152 3.809 3.960 0.000 0.000 0.217 32 G HA3 -0.152 3.809 3.960 0.000 0.000 0.217 32 G C 1.732 176.656 174.900 0.040 0.000 1.158 32 G CA 1.320 46.442 45.100 0.037 0.000 0.771 32 G HN 0.873 nan 8.290 nan 0.000 0.545 33 A N 0.220 123.089 122.820 0.082 0.000 1.898 33 A HA 0.106 4.426 4.320 0.000 0.000 0.216 33 A C 2.337 179.927 177.584 0.011 0.000 1.181 33 A CA 1.597 53.673 52.037 0.064 0.000 0.620 33 A CB -0.403 18.715 19.000 0.198 0.000 0.819 33 A HN 0.401 nan 8.150 nan 0.000 0.442 34 L N 0.028 121.288 121.223 0.062 0.000 2.156 34 L HA -0.058 4.282 4.340 0.000 0.000 0.208 34 L C 2.097 178.970 176.870 0.004 0.000 1.095 34 L CA 2.004 56.853 54.840 0.015 0.000 0.770 34 L CB -0.585 41.514 42.059 0.066 0.000 0.914 34 L HN 0.502 nan 8.230 nan 0.000 0.439 35 E N -0.546 119.664 120.200 0.017 0.000 2.118 35 E HA -0.246 4.105 4.350 0.000 0.000 0.195 35 E C 2.170 178.772 176.600 0.004 0.000 0.992 35 E CA 1.209 57.620 56.400 0.019 0.000 0.804 35 E CB -0.253 29.466 29.700 0.032 0.000 0.741 35 E HN 0.649 nan 8.360 nan 0.000 0.458 36 A N 0.965 123.766 122.820 -0.032 0.000 1.898 36 A HA -0.192 4.129 4.320 0.000 0.000 0.216 36 A C 2.087 179.620 177.584 -0.085 0.000 1.181 36 A CA 1.038 53.028 52.037 -0.078 0.000 0.620 36 A CB -0.215 18.657 19.000 -0.212 0.000 0.819 36 A HN 0.088 nan 8.150 nan 0.000 0.442 37 Q N -0.819 118.929 119.800 -0.087 0.000 2.167 37 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 37 Q C 2.046 178.033 176.000 -0.021 0.000 0.970 37 Q CA 1.253 57.017 55.803 -0.064 0.000 0.855 37 Q CB -0.628 28.072 28.738 -0.062 0.000 0.911 37 Q HN 0.595 nan 8.270 nan 0.000 0.438 38 L N 1.202 122.421 121.223 -0.007 0.000 2.056 38 L HA -0.161 4.179 4.340 0.000 0.000 0.207 38 L C 2.249 179.133 176.870 0.023 0.000 1.078 38 L CA 1.847 56.695 54.840 0.013 0.000 0.749 38 L CB -0.469 41.603 42.059 0.022 0.000 0.901 38 L HN -0.007 nan 8.230 nan 0.000 0.433 39 K N -0.126 120.290 120.400 0.026 0.000 2.026 39 K HA -0.135 4.185 4.320 0.000 0.000 0.208 39 K C 1.983 178.613 176.600 0.050 0.000 1.048 39 K CA 1.955 58.268 56.287 0.044 0.000 0.929 39 K CB -0.685 31.851 32.500 0.060 0.000 0.713 39 K HN 0.423 nan 8.250 nan 0.000 0.439 40 L N 0.121 121.370 121.223 0.044 0.000 2.131 40 L HA -0.189 4.151 4.340 0.000 0.000 0.210 40 L C 2.807 179.702 176.870 0.043 0.000 1.092 40 L CA 1.979 56.853 54.840 0.056 0.000 0.759 40 L CB -0.685 41.400 42.059 0.042 0.000 0.903 40 L HN 0.368 nan 8.230 nan 0.000 0.435 41 K N -0.238 120.179 120.400 0.029 0.000 2.137 41 K HA -0.060 4.260 4.320 0.000 0.000 0.202 41 K C 1.973 178.590 176.600 0.028 0.000 1.052 41 K CA 1.476 57.779 56.287 0.026 0.000 0.961 41 K CB -0.996 31.515 32.500 0.018 0.000 0.741 41 K HN 0.515 nan 8.250 nan 0.000 0.452 42 T N -5.520 109.052 114.554 0.030 0.000 2.971 42 T HA 0.384 4.734 4.350 0.000 0.000 0.252 42 T C 1.773 176.493 174.700 0.034 0.000 1.022 42 T CA 1.242 63.360 62.100 0.031 0.000 0.980 42 T CB 0.624 69.510 68.868 0.031 0.000 1.044 42 T HN 1.338 nan 8.240 nan 0.000 0.501 43 G N 1.697 110.521 108.800 0.039 0.000 2.199 43 G HA2 -0.191 3.770 3.960 0.000 0.000 0.254 43 G HA3 -0.191 3.770 3.960 0.000 0.000 0.254 43 G C -0.123 174.801 174.900 0.041 0.000 0.982 43 G CA 0.061 45.186 45.100 0.041 0.000 0.632 43 G HN 0.642 nan 8.290 nan 0.000 0.529 44 K N -0.008 120.416 120.400 0.040 0.000 2.182 44 K HA 0.722 5.043 4.320 0.000 0.000 0.262 44 K C -0.488 176.139 176.600 0.045 0.000 0.957 44 K CA -1.286 55.026 56.287 0.041 0.000 0.842 44 K CB 2.165 34.688 32.500 0.039 0.000 1.099 44 K HN 0.287 nan 8.250 nan 0.000 0.438 45 L N 3.034 124.286 121.223 0.048 0.000 2.262 45 L HA 0.365 4.705 4.340 0.000 0.000 0.288 45 L C -1.205 175.695 176.870 0.049 0.000 1.035 45 L CA -0.476 54.396 54.840 0.052 0.000 0.820 45 L CB 1.066 43.161 42.059 0.059 0.000 1.204 45 L HN 0.325 nan 8.230 nan 0.000 0.424 46 V N 3.769 123.712 119.914 0.048 0.000 2.577 46 V HA 0.426 4.546 4.120 0.000 0.000 0.303 46 V C 0.162 176.283 176.094 0.046 0.000 1.042 46 V CA -0.714 61.614 62.300 0.047 0.000 0.872 46 V CB 1.863 33.713 31.823 0.046 0.000 0.998 46 V HN 0.766 nan 8.190 nan 0.000 0.423 47 S N 5.287 121.016 115.700 0.049 0.000 2.533 47 S HA 0.471 4.941 4.470 0.000 0.000 0.282 47 S C -0.089 174.532 174.600 0.035 0.000 1.304 47 S CA -0.200 58.028 58.200 0.047 0.000 1.063 47 S CB 0.121 63.356 63.200 0.057 0.000 0.881 47 S HN 0.460 nan 8.310 nan 0.000 0.493 48 L N 2.085 123.319 121.223 0.017 0.000 2.375 48 L HA 0.410 4.750 4.340 0.000 0.000 0.268 48 L C 0.829 177.667 176.870 -0.054 0.000 1.058 48 L CA -0.630 54.210 54.840 -0.000 0.000 0.803 48 L CB 1.158 43.217 42.059 0.000 0.000 1.212 48 L HN 0.497 nan 8.230 nan 0.000 0.451 49 S N 0.772 116.434 115.700 -0.063 0.000 2.437 49 S HA 0.217 4.687 4.470 0.000 0.000 0.304 49 S C 0.970 175.378 174.600 -0.321 0.000 1.167 49 S CA -0.117 57.990 58.200 -0.155 0.000 1.106 49 S CB 0.613 63.725 63.200 -0.147 0.000 1.099 49 S HN 0.680 nan 8.310 nan 0.000 0.524 50 A N 4.513 127.066 122.820 -0.444 0.000 1.969 50 A HA -0.063 4.257 4.320 0.000 0.000 0.218 50 A C 2.061 179.293 177.584 -0.586 0.000 1.169 50 A CA 1.384 52.970 52.037 -0.752 0.000 0.635 50 A CB -0.621 17.441 19.000 -1.563 0.000 0.810 50 A HN 0.751 nan 8.150 nan 0.000 0.445 51 Q N 0.652 120.233 119.800 -0.365 0.000 2.124 51 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 51 Q C 1.797 177.432 176.000 -0.608 0.000 0.977 51 Q CA 2.161 57.778 55.803 -0.310 0.000 0.850 51 Q CB -0.667 27.980 28.738 -0.152 0.000 0.901 51 Q HN 0.821 nan 8.270 nan 0.000 0.429 52 N N -1.231 116.914 118.700 -0.926 0.000 2.104 52 N HA -0.169 4.571 4.740 0.000 0.000 0.190 52 N C 1.565 176.816 175.510 -0.431 0.000 1.024 52 N CA 1.121 53.661 53.050 -0.850 0.000 0.853 52 N CB -0.053 38.145 38.487 -0.481 0.000 1.008 52 N HN 0.284 nan 8.380 nan 0.000 0.424 53 L N 0.100 121.062 121.223 -0.436 0.000 2.044 53 L HA -0.099 4.241 4.340 0.000 0.000 0.205 53 L C 2.376 179.075 176.870 -0.285 0.000 1.075 53 L CA 0.609 55.190 54.840 -0.432 0.000 0.747 53 L CB -0.466 41.283 42.059 -0.516 0.000 0.903 53 L HN 0.083 nan 8.230 nan 0.000 0.435 54 V N 0.140 119.864 119.914 -0.318 0.000 2.332 54 V HA -0.310 3.810 4.120 0.000 0.000 0.248 54 V C 1.999 178.089 176.094 -0.007 0.000 1.055 54 V CA 2.026 64.287 62.300 -0.066 0.000 1.038 54 V CB -0.495 31.266 31.823 -0.105 0.000 0.651 54 V HN 0.460 nan 8.190 nan 0.000 0.450 55 D N -1.336 119.017 120.400 -0.078 0.000 2.213 55 D HA -0.046 4.594 4.640 0.000 0.000 0.205 55 D C 1.905 178.192 176.300 -0.021 0.000 0.961 55 D CA 1.356 55.356 54.000 0.001 0.000 0.853 55 D CB -0.045 40.823 40.800 0.113 0.000 0.967 55 D HN 0.507 nan 8.370 nan 0.000 0.496 56 c N -0.634 117.869 118.600 -0.161 0.000 2.689 56 c HA 0.239 4.809 4.570 0.000 0.000 0.336 56 c C 1.311 175.097 174.090 -0.507 0.000 1.304 56 c CA -0.575 55.602 56.329 -0.253 0.000 1.860 56 c CB 0.045 42.425 42.510 -0.216 0.000 2.405 56 c HN 0.105 nan 8.230 nan 0.000 0.557 57 S N -0.828 114.420 115.700 -0.753 0.000 2.562 57 S HA 0.463 4.933 4.470 0.000 0.000 0.275 57 S C -0.376 174.160 174.600 -0.107 0.000 1.281 57 S CA 0.127 57.947 58.200 -0.633 0.000 1.045 57 S CB -0.050 62.765 63.200 -0.642 0.000 0.962 57 S HN 0.601 nan 8.310 nan 0.000 0.503 58 Y N 1.253 121.535 120.300 -0.029 0.000 4.961 58 Y HA -0.173 4.378 4.550 0.000 0.000 0.266 58 Y C 1.273 177.140 175.900 -0.054 0.000 0.900 58 Y CA 0.736 58.813 58.100 -0.038 0.000 1.863 58 Y CB -1.671 36.774 38.460 -0.025 0.000 1.315 58 Y HN 1.222 nan 8.280 nan 0.000 0.574 59 G N 0.004 108.814 108.800 0.018 0.000 2.166 59 G HA2 -0.344 3.617 3.960 0.000 0.000 0.260 59 G HA3 -0.344 3.617 3.960 0.000 0.000 0.260 59 G C 0.051 174.966 174.900 0.025 0.000 0.986 59 G CA 0.435 45.559 45.100 0.038 0.000 0.683 59 G HN 0.437 nan 8.290 nan 0.000 0.527 60 N N -0.117 118.529 118.700 -0.091 0.000 2.489 60 N HA 0.543 5.283 4.740 0.000 0.000 0.284 60 N C 0.605 175.960 175.510 -0.260 0.000 1.158 60 N CA -0.277 52.557 53.050 -0.360 0.000 0.965 60 N CB 1.024 39.141 38.487 -0.617 0.000 1.195 60 N HN 0.284 nan 8.380 nan 0.000 0.506 61 K N 0.446 120.652 120.400 -0.324 0.000 2.792 61 K HA 0.259 4.580 4.320 0.000 0.000 0.207 61 K C 0.834 177.403 176.600 -0.050 0.000 1.103 61 K CA -0.363 55.832 56.287 -0.153 0.000 1.048 61 K CB 0.502 32.913 32.500 -0.149 0.000 0.777 61 K HN 0.804 nan 8.250 nan 0.000 0.468 62 G N 1.278 110.105 108.800 0.046 0.000 2.629 62 G HA2 -0.405 3.556 3.960 0.000 0.000 0.313 62 G HA3 -0.405 3.556 3.960 0.000 0.000 0.313 62 G C 1.054 176.128 174.900 0.289 0.000 1.217 62 G CA 0.547 45.786 45.100 0.232 0.000 0.994 62 G HN 0.397 nan 8.290 nan 0.000 0.549 63 c N 1.291 119.987 118.600 0.160 0.000 2.485 63 c HA 0.168 4.738 4.570 0.000 0.000 0.283 63 c C 2.077 176.237 174.090 0.116 0.000 1.478 63 c CA 1.164 57.581 56.329 0.147 0.000 1.741 63 c CB -1.951 40.604 42.510 0.076 0.000 1.675 63 c HN 0.568 nan 8.230 nan 0.000 0.573 64 N N -0.038 118.704 118.700 0.069 0.000 2.214 64 N HA 0.365 5.105 4.740 0.000 0.000 0.214 64 N C 0.406 175.879 175.510 -0.063 0.000 1.132 64 N CA 0.339 53.392 53.050 0.004 0.000 0.856 64 N CB 0.441 38.911 38.487 -0.028 0.000 1.020 64 N HN 0.540 nan 8.380 nan 0.000 0.509 65 G N -0.863 107.909 108.800 -0.047 0.000 2.484 65 G HA2 0.324 4.284 3.960 0.000 0.000 0.685 65 G HA3 0.324 4.284 3.960 0.000 0.000 0.685 65 G C -0.663 173.644 174.900 -0.988 0.000 1.294 65 G CA -0.692 44.213 45.100 -0.324 0.000 0.879 65 G HN 0.356 nan 8.290 nan 0.000 0.646 66 G N -1.198 106.643 108.800 -1.600 0.000 2.488 66 G HA2 0.766 4.726 3.960 0.000 0.000 0.301 66 G HA3 0.766 4.726 3.960 0.000 0.000 0.301 66 G C -1.528 172.566 174.900 -1.344 0.000 1.339 66 G CA -0.616 43.259 45.100 -2.042 0.000 0.803 66 G HN 1.057 nan 8.290 nan 0.000 0.482 67 F N -0.107 119.453 119.950 -0.651 0.000 2.480 67 F HA 0.552 5.080 4.527 0.000 0.000 0.329 67 F C 1.404 177.094 175.800 -0.183 0.000 1.091 67 F CA -0.907 56.912 58.000 -0.302 0.000 0.972 67 F CB 2.346 41.183 39.000 -0.272 0.000 1.150 67 F HN 0.289 nan 8.300 nan 0.000 0.467 68 M N 0.322 119.900 119.600 -0.037 0.000 2.200 68 M HA -0.095 4.385 4.480 0.000 0.000 0.265 68 M C 2.252 178.096 176.300 -0.760 0.000 1.066 68 M CA 1.765 56.828 55.300 -0.394 0.000 1.127 68 M CB -0.785 31.593 32.600 -0.370 0.000 1.379 68 M HN 0.803 nan 8.290 nan 0.000 0.420 69 T N -2.095 112.229 114.554 -0.385 0.000 2.708 69 T HA -0.089 4.261 4.350 0.000 0.000 0.266 69 T C 1.343 175.732 174.700 -0.518 0.000 1.037 69 T CA 1.354 63.151 62.100 -0.505 0.000 1.146 69 T CB -1.507 67.216 68.868 -0.242 0.000 0.865 69 T HN 0.533 nan 8.240 nan 0.000 0.435 75 F N 1.376 121.233 119.950 -0.155 0.000 2.102 75 F HA -0.090 4.437 4.527 0.000 0.000 0.298 75 F C 2.522 178.269 175.800 -0.089 0.000 1.105 75 F CA 1.930 59.832 58.000 -0.163 0.000 1.239 75 F CB -0.800 38.008 39.000 -0.320 0.000 0.991 75 F HN 0.382 nan 8.300 nan 0.000 0.474 76 Q N -0.424 119.435 119.800 0.098 0.000 2.170 76 Q HA -0.251 4.089 4.340 0.000 0.000 0.203 76 Q C 2.111 178.184 176.000 0.121 0.000 0.976 76 Q CA 1.657 57.594 55.803 0.224 0.000 0.858 76 Q CB -0.877 28.065 28.738 0.341 0.000 0.907 76 Q HN 0.552 nan 8.270 nan 0.000 0.433 77 Y N -0.039 120.099 120.300 -0.270 0.000 2.145 77 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 77 Y C 1.676 177.426 175.900 -0.249 0.000 1.145 77 Y CA 1.870 59.605 58.100 -0.608 0.000 1.148 77 Y CB -0.313 37.513 38.460 -1.057 0.000 0.981 77 Y HN 0.154 nan 8.280 nan 0.000 0.507 78 I N 0.077 120.439 120.570 -0.347 0.000 2.208 78 I HA -0.338 3.832 4.170 0.000 0.000 0.245 78 I C 2.346 178.300 176.117 -0.272 0.000 1.097 78 I CA 1.672 62.757 61.300 -0.360 0.000 1.363 78 I CB -0.470 37.503 38.000 -0.045 0.000 1.051 78 I HN 0.292 nan 8.210 nan 0.000 0.413 79 I N 0.675 121.177 120.570 -0.114 0.000 2.113 79 I HA -0.296 3.874 4.170 0.000 0.000 0.238 79 I C 2.178 178.243 176.117 -0.087 0.000 1.070 79 I CA 1.498 62.769 61.300 -0.049 0.000 1.332 79 I CB -0.544 37.488 38.000 0.054 0.000 1.044 79 I HN 0.210 nan 8.210 nan 0.000 0.402 80 D N 0.608 120.964 120.400 -0.073 0.000 2.123 80 D HA -0.213 4.428 4.640 0.000 0.000 0.196 80 D C 1.836 178.044 176.300 -0.152 0.000 0.992 80 D CA 1.391 55.364 54.000 -0.045 0.000 0.833 80 D CB -0.594 40.264 40.800 0.097 0.000 0.954 80 D HN 0.252 nan 8.370 nan 0.000 0.455 81 N N 0.504 118.972 118.700 -0.388 0.000 2.512 81 N HA -0.105 4.635 4.740 0.000 0.000 0.183 81 N C -0.237 175.076 175.510 -0.330 0.000 1.073 81 N CA 0.357 53.107 53.050 -0.500 0.000 0.911 81 N CB 0.052 37.858 38.487 -1.134 0.000 0.964 81 N HN -0.016 nan 8.380 nan 0.000 0.447 82 K N -1.615 118.648 120.400 -0.230 0.000 3.129 82 K HA -0.141 4.179 4.320 0.000 0.000 0.273 82 K C -0.142 176.413 176.600 -0.074 0.000 1.123 82 K CA 0.433 56.656 56.287 -0.107 0.000 0.800 82 K CB -1.833 30.643 32.500 -0.040 0.000 1.238 82 K HN 0.479 nan 8.250 nan 0.000 0.492 83 G N -0.023 108.679 108.800 -0.163 0.000 2.350 83 G HA2 0.391 4.351 3.960 0.000 0.000 0.304 83 G HA3 0.391 4.351 3.960 0.000 0.000 0.304 83 G C -1.860 172.986 174.900 -0.089 0.000 1.421 83 G CA -0.608 44.472 45.100 -0.033 0.000 0.934 83 G HN 0.168 nan 8.290 nan 0.000 0.632 84 I N 0.352 121.004 120.570 0.136 0.000 2.656 84 I HA 0.430 4.600 4.170 0.000 0.000 0.292 84 I C -1.090 175.213 176.117 0.309 0.000 1.144 84 I CA -0.975 60.451 61.300 0.210 0.000 1.038 84 I CB 1.965 40.023 38.000 0.096 0.000 1.244 84 I HN 0.525 nan 8.210 nan 0.000 0.420 85 D N 4.378 125.014 120.400 0.393 0.000 2.377 85 D HA 0.225 4.865 4.640 0.000 0.000 0.245 85 D C -0.004 176.400 176.300 0.173 0.000 1.196 85 D CA 0.057 54.236 54.000 0.299 0.000 0.962 85 D CB 1.313 42.346 40.800 0.388 0.000 1.127 85 D HN 0.566 nan 8.370 nan 0.000 0.471 86 S N -0.670 115.112 115.700 0.137 0.000 2.603 86 S HA 0.031 4.501 4.470 0.000 0.000 0.268 86 S C 0.840 175.481 174.600 0.068 0.000 1.317 86 S CA -0.571 57.678 58.200 0.080 0.000 1.012 86 S CB 1.455 64.691 63.200 0.059 0.000 0.926 86 S HN 0.434 nan 8.310 nan 0.000 0.539 87 D N 1.955 122.383 120.400 0.046 0.000 2.144 87 D HA -0.090 4.550 4.640 0.000 0.000 0.199 87 D C 2.002 178.336 176.300 0.057 0.000 0.984 87 D CA 1.603 55.634 54.000 0.051 0.000 0.834 87 D CB -0.454 40.377 40.800 0.051 0.000 0.955 87 D HN 0.703 nan 8.370 nan 0.000 0.465 88 A N 0.004 122.842 122.820 0.030 0.000 1.933 88 A HA -0.160 4.160 4.320 0.000 0.000 0.218 88 A C 2.335 179.880 177.584 -0.065 0.000 1.175 88 A CA 2.366 54.402 52.037 -0.001 0.000 0.628 88 A CB -0.851 18.146 19.000 -0.005 0.000 0.814 88 A HN 0.399 nan 8.150 nan 0.000 0.444 89 S N -3.503 112.124 115.700 -0.122 0.000 2.478 89 S HA 0.079 4.549 4.470 0.000 0.000 0.222 89 S C 0.426 174.891 174.600 -0.224 0.000 1.008 89 S CA 0.508 58.484 58.200 -0.374 0.000 0.928 89 S CB -0.158 62.653 63.200 -0.650 0.000 0.781 89 S HN 0.474 nan 8.310 nan 0.000 0.518 90 Y N 3.461 123.679 120.300 -0.136 0.000 2.535 90 Y HA 0.475 5.025 4.550 0.000 0.000 0.351 90 Y C -2.886 173.010 175.900 -0.006 0.000 1.050 90 Y CA -3.495 54.576 58.100 -0.048 0.000 1.168 90 Y CB 0.955 39.426 38.460 0.018 0.000 1.116 90 Y HN 0.121 nan 8.280 nan 0.000 0.654 91 P HA -0.041 nan 4.420 nan 0.000 0.269 91 P C -0.676 176.754 177.300 0.217 0.000 1.215 91 P CA 0.136 63.343 63.100 0.179 0.000 0.780 91 P CB 1.086 32.852 31.700 0.110 0.000 0.898 92 Y N 3.070 123.414 120.300 0.072 0.000 2.402 92 Y HA 0.092 4.642 4.550 0.000 0.000 0.333 92 Y C 1.217 177.163 175.900 0.077 0.000 1.076 92 Y CA 0.374 58.508 58.100 0.058 0.000 1.299 92 Y CB 0.633 39.164 38.460 0.118 0.000 1.197 92 Y HN 0.210 nan 8.280 nan 0.000 0.517 93 K N 4.771 124.889 120.400 -0.469 0.000 2.402 93 K HA 0.322 4.642 4.320 0.000 0.000 0.204 93 K C 0.515 176.787 176.600 -0.546 0.000 1.056 93 K CA 0.446 56.518 56.287 -0.359 0.000 1.069 93 K CB 0.272 32.677 32.500 -0.158 0.000 0.888 93 K HN 0.792 nan 8.250 nan 0.000 0.546 94 A N 1.657 123.748 122.820 -1.215 0.000 2.791 94 A HA -0.228 4.092 4.320 0.000 0.000 0.292 94 A C 0.030 177.442 177.584 -0.287 0.000 1.487 94 A CA 1.380 52.978 52.037 -0.732 0.000 0.760 94 A CB -2.026 16.790 19.000 -0.307 0.000 1.031 94 A HN 0.389 nan 8.150 nan 0.000 0.503 95 M N -0.860 118.591 119.600 -0.249 0.000 2.682 95 M HA 0.361 4.841 4.480 0.000 0.000 0.272 95 M C -1.390 174.870 176.300 -0.066 0.000 1.232 95 M CA -0.854 54.382 55.300 -0.107 0.000 0.849 95 M CB 1.322 33.871 32.600 -0.085 0.000 1.695 95 M HN 0.228 nan 8.290 nan 0.000 0.481 96 D N 2.529 122.917 120.400 -0.021 0.000 2.308 96 D HA 0.324 4.964 4.640 0.000 0.000 0.251 96 D C -0.739 175.566 176.300 0.009 0.000 1.127 96 D CA 0.313 54.315 54.000 0.004 0.000 0.876 96 D CB 1.262 42.071 40.800 0.016 0.000 1.176 96 D HN 0.442 nan 8.370 nan 0.000 0.446 97 Q N 0.388 120.206 119.800 0.030 0.000 2.528 97 Q HA 0.519 4.859 4.340 0.000 0.000 0.289 97 Q C -0.023 176.016 176.000 0.066 0.000 1.091 97 Q CA -1.000 54.831 55.803 0.047 0.000 0.797 97 Q CB 1.348 30.130 28.738 0.073 0.000 1.466 97 Q HN 0.411 nan 8.270 nan 0.000 0.436 98 K N 0.189 120.626 120.400 0.062 0.000 2.355 98 K HA 0.178 4.499 4.320 0.000 0.000 0.270 98 K C -0.047 176.622 176.600 0.115 0.000 1.003 98 K CA -0.304 56.025 56.287 0.069 0.000 0.957 98 K CB 0.267 32.797 32.500 0.050 0.000 0.939 98 K HN 0.729 nan 8.250 nan 0.000 0.482 99 c N 2.440 121.117 118.600 0.128 0.000 2.638 99 c HA 0.200 4.771 4.570 0.000 0.000 0.410 99 c C 0.640 174.852 174.090 0.205 0.000 1.404 99 c CA 0.311 56.759 56.329 0.199 0.000 1.651 99 c CB -1.386 41.229 42.510 0.176 0.000 2.495 99 c HN 0.846 nan 8.230 nan 0.000 0.606 100 Q N 3.705 123.667 119.800 0.269 0.000 2.155 100 Q HA 0.151 4.491 4.340 0.000 0.000 0.273 100 Q C -0.662 175.403 176.000 0.109 0.000 0.857 100 Q CA -0.308 55.521 55.803 0.043 0.000 1.116 100 Q CB 0.432 29.014 28.738 -0.260 0.000 1.209 100 Q HN 0.894 nan 8.270 nan 0.000 0.460 101 Y N 1.538 122.013 120.300 0.291 0.000 2.597 101 Y HA 0.072 4.623 4.550 0.000 0.000 0.336 101 Y C -0.313 175.687 175.900 0.167 0.000 1.216 101 Y CA 0.486 58.781 58.100 0.326 0.000 1.463 101 Y CB 0.617 39.267 38.460 0.317 0.000 1.303 101 Y HN 0.018 nan 8.280 nan 0.000 0.576 102 D N 3.035 122.920 120.400 -0.858 0.000 2.970 102 D HA 0.095 4.735 4.640 0.000 0.000 0.230 102 D C 0.296 176.029 176.300 -0.945 0.000 1.276 102 D CA 0.102 53.680 54.000 -0.704 0.000 0.910 102 D CB 1.895 42.441 40.800 -0.422 0.000 1.590 102 D HN 0.670 nan 8.370 nan 0.000 0.551 103 S N 3.123 118.450 115.700 -0.622 0.000 2.469 103 S HA -0.225 4.246 4.470 0.000 0.000 0.238 103 S C 1.505 175.986 174.600 -0.197 0.000 0.998 103 S CA 0.918 58.962 58.200 -0.259 0.000 0.957 103 S CB -0.267 62.928 63.200 -0.009 0.000 0.764 103 S HN 0.640 nan 8.310 nan 0.000 0.514 104 K N 0.195 120.402 120.400 -0.322 0.000 2.432 104 K HA -0.007 4.314 4.320 0.000 0.000 0.196 104 K C 0.778 177.237 176.600 -0.235 0.000 1.038 104 K CA 0.777 56.876 56.287 -0.313 0.000 0.986 104 K CB -0.406 31.821 32.500 -0.456 0.000 0.782 104 K HN 0.601 nan 8.250 nan 0.000 0.485 105 Y N 1.116 121.351 120.300 -0.107 0.000 2.531 105 Y HA 0.224 4.774 4.550 0.000 0.000 0.249 105 Y C 0.335 176.235 175.900 0.000 0.000 1.168 105 Y CA -1.214 56.856 58.100 -0.049 0.000 1.226 105 Y CB 0.683 39.112 38.460 -0.052 0.000 1.177 105 Y HN -0.041 nan 8.280 nan 0.000 0.527 106 R N 1.399 121.976 120.500 0.128 0.000 2.538 106 R HA 0.148 4.489 4.340 0.000 0.000 0.282 106 R C 0.664 177.047 176.300 0.138 0.000 1.009 106 R CA 0.830 57.030 56.100 0.166 0.000 1.063 106 R CB 0.661 31.053 30.300 0.154 0.000 0.945 106 R HN 0.310 nan 8.270 nan 0.000 0.414 107 A N 3.155 126.057 122.820 0.136 0.000 2.390 107 A HA 0.481 4.801 4.320 0.000 0.000 0.225 107 A C -0.226 177.405 177.584 0.078 0.000 1.232 107 A CA 0.567 52.663 52.037 0.098 0.000 0.964 107 A CB 0.620 19.674 19.000 0.091 0.000 1.064 107 A HN 0.769 nan 8.150 nan 0.000 0.525 108 A N -1.023 121.848 122.820 0.085 0.000 2.601 108 A HA 0.697 5.018 4.320 0.000 0.000 0.291 108 A C -0.344 177.270 177.584 0.051 0.000 1.075 108 A CA 0.212 52.284 52.037 0.059 0.000 0.671 108 A CB 0.373 19.402 19.000 0.048 0.000 1.277 108 A HN 0.858 nan 8.150 nan 0.000 0.417 109 T N -2.573 111.998 114.554 0.028 0.000 2.864 109 T HA 0.742 5.092 4.350 0.000 0.000 0.289 109 T C -0.664 174.034 174.700 -0.002 0.000 1.082 109 T CA -0.533 61.573 62.100 0.009 0.000 1.009 109 T CB 1.238 70.111 68.868 0.008 0.000 1.234 109 T HN 2.050 nan 8.240 nan 0.000 0.526 110 C N 1.225 120.517 119.300 -0.013 0.000 2.686 110 C HA 0.744 5.204 4.460 0.000 0.000 0.318 110 C C 1.354 176.338 174.990 -0.011 0.000 1.160 110 C CA 0.220 59.229 59.018 -0.015 0.000 1.396 110 C CB 0.925 28.666 27.740 0.002 0.000 1.924 110 C HN 1.150 nan 8.230 nan 0.000 0.471 111 S N 2.922 118.611 115.700 -0.017 0.000 2.497 111 S HA 0.311 4.782 4.470 0.000 0.000 0.218 111 S C 0.121 174.711 174.600 -0.017 0.000 1.023 111 S CA 0.027 58.218 58.200 -0.015 0.000 0.913 111 S CB -0.086 63.103 63.200 -0.019 0.000 0.800 111 S HN 0.978 nan 8.310 nan 0.000 0.505 112 K N -0.629 119.757 120.400 -0.024 0.000 2.842 112 K HA 0.473 4.793 4.320 0.000 0.000 0.293 112 K C -1.940 174.631 176.600 -0.049 0.000 1.068 112 K CA -1.183 55.075 56.287 -0.048 0.000 0.827 112 K CB 0.370 32.796 32.500 -0.122 0.000 1.524 112 K HN 0.264 nan 8.250 nan 0.000 0.368 113 Y N -1.985 118.194 120.300 -0.201 0.000 2.597 113 Y HA 0.719 5.269 4.550 0.000 0.000 0.340 113 Y C -1.567 174.138 175.900 -0.324 0.000 1.097 113 Y CA -0.903 56.996 58.100 -0.335 0.000 1.037 113 Y CB 2.324 40.651 38.460 -0.222 0.000 1.305 113 Y HN 0.590 nan 8.280 nan 0.000 0.463 114 T N 2.217 116.515 114.554 -0.426 0.000 2.848 114 T HA 0.383 4.733 4.350 0.000 0.000 0.285 114 T C -1.353 173.264 174.700 -0.139 0.000 0.995 114 T CA -0.615 61.235 62.100 -0.416 0.000 0.970 114 T CB 1.535 70.001 68.868 -0.671 0.000 0.976 114 T HN 0.701 nan 8.240 nan 0.000 0.441 115 E N 3.021 123.229 120.200 0.014 0.000 2.134 115 E HA 0.497 4.847 4.350 0.000 0.000 0.278 115 E C -0.900 175.758 176.600 0.097 0.000 0.959 115 E CA -0.651 55.828 56.400 0.132 0.000 0.783 115 E CB 0.370 30.184 29.700 0.189 0.000 1.095 115 E HN 0.264 nan 8.360 nan 0.000 0.399 116 L N 6.333 127.628 121.223 0.119 0.000 2.453 116 L HA 0.358 4.699 4.340 0.000 0.000 0.261 116 L C -1.832 175.073 176.870 0.059 0.000 1.179 116 L CA -1.698 53.198 54.840 0.093 0.000 0.813 116 L CB -0.025 42.087 42.059 0.088 0.000 1.110 116 L HN 0.629 nan 8.230 nan 0.000 0.466 117 P HA -0.074 nan 4.420 nan 0.000 0.268 117 P C -0.819 176.485 177.300 0.006 0.000 1.205 117 P CA -0.256 62.870 63.100 0.044 0.000 0.771 117 P CB 0.141 31.867 31.700 0.043 0.000 0.858 118 Y N 2.610 122.849 120.300 -0.103 0.000 2.805 118 Y HA 0.143 4.694 4.550 0.000 0.000 0.331 118 Y C 1.758 177.576 175.900 -0.138 0.000 1.241 118 Y CA 1.944 59.924 58.100 -0.199 0.000 1.546 118 Y CB -0.490 37.834 38.460 -0.226 0.000 1.248 118 Y HN 0.861 nan 8.280 nan 0.000 0.559 119 G N 4.809 113.102 108.800 -0.844 0.000 2.175 119 G HA2 -0.303 3.657 3.960 0.000 0.000 0.265 119 G HA3 -0.303 3.657 3.960 0.000 0.000 0.265 119 G C 0.216 175.000 174.900 -0.193 0.000 0.979 119 G CA 0.097 44.867 45.100 -0.549 0.000 0.663 119 G HN 0.556 nan 8.290 nan 0.000 0.533 120 R N 0.655 121.081 120.500 -0.123 0.000 2.235 120 R HA 0.300 4.640 4.340 0.000 0.000 0.338 120 R C 1.213 177.516 176.300 0.005 0.000 1.087 120 R CA -0.223 55.860 56.100 -0.029 0.000 0.948 120 R CB 0.468 30.767 30.300 -0.002 0.000 1.099 120 R HN 0.589 nan 8.270 nan 0.000 0.483 121 E N 1.162 121.402 120.200 0.067 0.000 2.208 121 E HA -0.174 4.176 4.350 0.000 0.000 0.193 121 E C 0.943 177.673 176.600 0.217 0.000 0.988 121 E CA 1.209 57.737 56.400 0.214 0.000 0.828 121 E CB 0.326 30.222 29.700 0.327 0.000 0.763 121 E HN 0.555 nan 8.360 nan 0.000 0.478 122 D N 0.692 121.153 120.400 0.101 0.000 2.144 122 D HA -0.121 4.519 4.640 0.000 0.000 0.200 122 D C 1.974 178.314 176.300 0.066 0.000 0.978 122 D CA 0.738 54.773 54.000 0.058 0.000 0.833 122 D CB -0.420 40.395 40.800 0.025 0.000 0.961 122 D HN 0.070 nan 8.370 nan 0.000 0.470 123 V N 0.678 120.628 119.914 0.061 0.000 2.453 123 V HA -0.152 3.968 4.120 0.000 0.000 0.247 123 V C 2.558 178.693 176.094 0.068 0.000 1.048 123 V CA 1.009 63.343 62.300 0.057 0.000 1.049 123 V CB -0.548 31.301 31.823 0.045 0.000 0.672 123 V HN 0.139 nan 8.190 nan 0.000 0.457 124 L N 0.634 121.894 121.223 0.061 0.000 2.046 124 L HA -0.145 4.195 4.340 0.000 0.000 0.208 124 L C 2.389 179.357 176.870 0.162 0.000 1.077 124 L CA 2.126 56.973 54.840 0.012 0.000 0.747 124 L CB -0.799 41.128 42.059 -0.221 0.000 0.896 124 L HN 0.263 nan 8.230 nan 0.000 0.432 125 K N -0.420 120.164 120.400 0.307 0.000 2.057 125 K HA -0.270 4.050 4.320 0.000 0.000 0.207 125 K C 2.149 178.851 176.600 0.170 0.000 1.049 125 K CA 1.849 58.259 56.287 0.204 0.000 0.931 125 K CB -0.222 32.198 32.500 -0.133 0.000 0.714 125 K HN 0.564 nan 8.250 nan 0.000 0.440 126 E N -0.113 120.154 120.200 0.113 0.000 2.077 126 E HA -0.204 4.146 4.350 0.000 0.000 0.193 126 E C 1.758 178.422 176.600 0.107 0.000 0.989 126 E CA 1.128 57.590 56.400 0.105 0.000 0.800 126 E CB -0.142 29.598 29.700 0.068 0.000 0.746 126 E HN 0.431 nan 8.360 nan 0.000 0.452 127 A N 0.478 123.339 122.820 0.069 0.000 1.898 127 A HA -0.110 4.210 4.320 0.000 0.000 0.216 127 A C 2.385 179.969 177.584 0.001 0.000 1.181 127 A CA 1.374 53.380 52.037 -0.052 0.000 0.620 127 A CB -0.549 18.392 19.000 -0.099 0.000 0.819 127 A HN 0.230 nan 8.150 nan 0.000 0.442 128 V N -0.267 119.759 119.914 0.186 0.000 2.427 128 V HA -0.196 3.924 4.120 0.000 0.000 0.248 128 V C 2.970 179.403 176.094 0.565 0.000 1.051 128 V CA 1.831 64.353 62.300 0.369 0.000 1.048 128 V CB -1.083 31.086 31.823 0.577 0.000 0.666 128 V HN 0.604 nan 8.190 nan 0.000 0.456 129 A N 0.290 123.391 122.820 0.469 0.000 1.897 129 A HA -0.118 4.203 4.320 0.000 0.000 0.215 129 A C 2.014 179.776 177.584 0.297 0.000 1.181 129 A CA 1.696 53.948 52.037 0.358 0.000 0.620 129 A CB -0.357 18.838 19.000 0.325 0.000 0.821 129 A HN 0.584 nan 8.150 nan 0.000 0.443 130 N N -0.994 117.839 118.700 0.221 0.000 2.414 130 N HA 0.043 4.783 4.740 0.000 0.000 0.177 130 N C 1.200 176.779 175.510 0.114 0.000 1.062 130 N CA 0.573 53.717 53.050 0.158 0.000 0.890 130 N CB 0.160 38.699 38.487 0.086 0.000 1.070 130 N HN 0.306 nan 8.380 nan 0.000 0.454 131 K N 0.704 121.095 120.400 -0.014 0.000 3.216 131 K HA 0.362 4.682 4.320 0.000 0.000 0.207 131 K C 0.740 177.138 176.600 -0.336 0.000 1.115 131 K CA 0.368 56.517 56.287 -0.230 0.000 1.370 131 K CB -0.281 31.804 32.500 -0.691 0.000 1.892 131 K HN 0.018 nan 8.250 nan 0.000 0.473 132 V N -4.015 115.902 119.914 0.006 0.000 3.143 132 V HA 0.593 4.714 4.120 0.000 0.000 0.264 132 V C -0.972 175.109 176.094 -0.022 0.000 1.874 132 V CA -0.844 61.453 62.300 -0.005 0.000 0.968 132 V CB 0.929 32.704 31.823 -0.079 0.000 1.351 132 V HN 0.500 nan 8.190 nan 0.000 0.459 133 G N -0.075 108.739 108.800 0.022 0.000 2.452 133 G HA2 0.931 4.891 3.960 0.000 0.000 0.324 133 G HA3 0.931 4.891 3.960 0.000 0.000 0.324 133 G C -0.627 174.275 174.900 0.004 0.000 1.214 133 G CA -0.337 44.767 45.100 0.005 0.000 0.947 133 G HN 2.132 nan 8.290 nan 0.000 0.478 134 V N -0.976 118.915 119.914 -0.038 0.000 3.130 134 V HA 0.717 4.838 4.120 0.000 0.000 0.310 134 V C -1.141 174.906 176.094 -0.078 0.000 1.158 134 V CA -1.289 60.990 62.300 -0.034 0.000 1.029 134 V CB 2.236 34.043 31.823 -0.027 0.000 1.057 134 V HN 0.574 nan 8.190 nan 0.000 0.436 135 D N 2.163 122.533 120.400 -0.051 0.000 2.393 135 D HA 0.612 5.253 4.640 0.000 0.000 0.232 135 D C 0.466 176.659 176.300 -0.177 0.000 1.192 135 D CA 0.346 54.309 54.000 -0.062 0.000 0.882 135 D CB 1.199 42.027 40.800 0.047 0.000 1.038 135 D HN 1.030 nan 8.370 nan 0.000 0.499 136 A N 4.466 127.030 122.820 -0.427 0.000 2.630 136 A HA 0.180 4.500 4.320 0.000 0.000 0.290 136 A C 1.542 178.877 177.584 -0.414 0.000 1.267 136 A CA -0.414 51.097 52.037 -0.877 0.000 0.950 136 A CB 0.027 17.948 19.000 -1.798 0.000 1.144 136 A HN 0.548 nan 8.150 nan 0.000 0.527 137 R N 0.228 120.551 120.500 -0.295 0.000 2.276 137 R HA 0.035 4.375 4.340 0.000 0.000 0.203 137 R C -0.167 176.007 176.300 -0.211 0.000 1.017 137 R CA 0.525 56.475 56.100 -0.251 0.000 1.010 137 R CB -0.069 29.999 30.300 -0.387 0.000 0.900 137 R HN 0.589 nan 8.270 nan 0.000 0.469 138 H N -0.046 119.181 119.070 0.263 0.000 2.481 138 H HA 0.123 4.679 4.556 0.000 0.000 0.339 138 H C -1.746 173.879 175.328 0.495 0.000 1.131 138 H CA -2.579 53.665 56.048 0.326 0.000 1.301 138 H CB 1.183 31.114 29.762 0.281 0.000 1.476 138 H HN -0.230 nan 8.280 nan 0.000 0.529 139 P HA -0.227 nan 4.420 nan 0.000 0.216 139 P C 1.679 179.293 177.300 0.523 0.000 1.154 139 P CA 2.274 65.643 63.100 0.448 0.000 0.865 139 P CB 0.163 32.022 31.700 0.265 0.000 0.789 140 S N -1.630 114.374 115.700 0.506 0.000 2.402 140 S HA -0.237 4.233 4.470 0.000 0.000 0.233 140 S C 1.895 176.875 174.600 0.633 0.000 1.030 140 S CA 1.068 59.591 58.200 0.539 0.000 1.003 140 S CB -1.783 61.732 63.200 0.526 0.000 0.813 140 S HN 0.064 nan 8.310 nan 0.000 0.477 141 F N 1.753 121.979 119.950 0.459 0.000 2.113 141 F HA 0.212 4.739 4.527 0.000 0.000 0.297 141 F C 0.937 176.922 175.800 0.309 0.000 1.103 141 F CA 0.155 58.212 58.000 0.094 0.000 1.248 141 F CB -0.381 38.561 39.000 -0.096 0.000 0.999 141 F HN 0.100 nan 8.300 nan 0.000 0.475 148 Y N 2.689 122.992 120.300 0.005 0.000 2.717 148 Y HA -0.001 4.549 4.550 0.000 0.000 0.330 148 Y C 1.279 177.009 175.900 -0.283 0.000 1.217 148 Y CA 0.883 58.892 58.100 -0.153 0.000 1.506 148 Y CB 0.483 38.715 38.460 -0.381 0.000 1.268 148 Y HN 0.032 nan 8.280 nan 0.000 0.561 149 R N 2.419 122.336 120.500 -0.973 0.000 2.320 149 R HA 0.193 4.533 4.340 0.000 0.000 0.193 149 R C -0.403 175.324 176.300 -0.956 0.000 0.885 149 R CA 0.951 56.590 56.100 -0.768 0.000 1.085 149 R CB 0.055 30.135 30.300 -0.365 0.000 1.253 149 R HN 0.732 nan 8.270 nan 0.000 0.636 150 S N -1.755 113.300 115.700 -1.074 0.000 2.615 150 S HA 0.621 5.092 4.470 0.000 0.000 0.268 150 S C 0.055 174.503 174.600 -0.253 0.000 1.146 150 S CA -0.039 57.816 58.200 -0.576 0.000 0.818 150 S CB 1.831 64.866 63.200 -0.275 0.000 1.111 150 S HN 0.539 nan 8.310 nan 0.000 0.465 151 G N -0.388 108.394 108.800 -0.031 0.000 2.681 151 G HA2 -0.001 3.960 3.960 0.000 0.000 0.220 151 G HA3 -0.001 3.960 3.960 0.000 0.000 0.220 151 G C -0.765 174.245 174.900 0.183 0.000 1.353 151 G CA -0.442 44.691 45.100 0.054 0.000 0.872 151 G HN 1.767 nan 8.290 nan 0.000 0.557 152 V N 1.081 121.085 119.914 0.150 0.000 2.408 152 V HA 0.408 4.528 4.120 0.000 0.000 0.267 152 V C 0.337 176.604 176.094 0.287 0.000 1.047 152 V CA -0.211 62.203 62.300 0.189 0.000 0.937 152 V CB 0.907 32.830 31.823 0.167 0.000 0.999 152 V HN 0.802 nan 8.190 nan 0.000 0.472 153 Y N 6.549 126.959 120.300 0.183 0.000 2.465 153 Y HA 0.384 4.934 4.550 0.000 0.000 0.331 153 Y C -0.735 175.316 175.900 0.251 0.000 1.102 153 Y CA -0.327 57.888 58.100 0.193 0.000 1.358 153 Y CB 0.315 38.748 38.460 -0.045 0.000 1.213 153 Y HN 0.627 nan 8.280 nan 0.000 0.525 154 Y N 6.190 126.222 120.300 -0.447 0.000 2.361 154 Y HA 0.336 4.886 4.550 0.000 0.000 0.328 154 Y C -0.341 175.326 175.900 -0.389 0.000 1.044 154 Y CA -0.628 57.225 58.100 -0.412 0.000 1.085 154 Y CB 1.331 39.604 38.460 -0.311 0.000 1.194 154 Y HN 0.742 nan 8.280 nan 0.000 0.438 155 E N 2.421 122.259 120.200 -0.603 0.000 2.872 155 E HA 0.286 4.636 4.350 0.000 0.000 0.221 155 E C -0.886 175.479 176.600 -0.392 0.000 1.119 155 E CA 0.591 56.740 56.400 -0.418 0.000 1.048 155 E CB 0.322 29.831 29.700 -0.320 0.000 2.574 155 E HN 0.615 nan 8.360 nan 0.000 0.568 156 N N 0.769 119.546 118.700 0.128 0.000 2.467 156 N HA -0.128 4.612 4.740 0.000 0.000 0.294 156 N C -0.338 175.225 175.510 0.089 0.000 1.361 156 N CA 0.900 54.024 53.050 0.123 0.000 0.665 156 N CB -1.584 36.952 38.487 0.082 0.000 0.939 156 N HN 0.315 nan 8.380 nan 0.000 0.520 157 V N -0.166 119.822 119.914 0.124 0.000 2.881 157 V HA 0.519 4.639 4.120 0.000 0.000 0.303 157 V C 1.364 177.458 176.094 0.001 0.000 1.070 157 V CA 0.076 62.415 62.300 0.065 0.000 1.074 157 V CB 1.907 33.804 31.823 0.124 0.000 1.012 157 V HN 0.788 nan 8.190 nan 0.000 0.482 158 N N 0.702 119.381 118.700 -0.036 0.000 1.986 158 N HA 0.086 4.826 4.740 0.000 0.000 0.227 158 N C -0.355 175.141 175.510 -0.022 0.000 1.387 158 N CA -0.057 52.961 53.050 -0.052 0.000 0.810 158 N CB 0.040 38.495 38.487 -0.052 0.000 1.140 158 N HN 0.914 nan 8.380 nan 0.000 0.504 159 H N 0.392 119.350 119.070 -0.186 0.000 2.658 159 H HA 0.663 5.219 4.556 0.000 0.000 0.337 159 H C -0.440 174.771 175.328 -0.195 0.000 1.009 159 H CA -0.274 55.638 56.048 -0.227 0.000 1.231 159 H CB 1.502 31.013 29.762 -0.419 0.000 1.508 159 H HN 0.216 nan 8.280 nan 0.000 0.517 160 G N 3.993 112.494 108.800 -0.498 0.000 2.339 160 G HA2 0.510 4.471 3.960 0.000 0.000 0.287 160 G HA3 0.510 4.471 3.960 0.000 0.000 0.287 160 G C -0.544 174.052 174.900 -0.507 0.000 1.163 160 G CA 0.152 45.032 45.100 -0.367 0.000 0.872 160 G HN 0.662 nan 8.290 nan 0.000 0.464 169 V N 5.429 125.383 119.914 0.067 0.000 2.427 169 V HA 0.255 4.376 4.120 0.000 0.000 0.268 169 V C 0.973 177.195 176.094 0.212 0.000 1.046 169 V CA 0.324 62.715 62.300 0.152 0.000 0.970 169 V CB 1.198 33.063 31.823 0.070 0.000 1.001 169 V HN 0.668 nan 8.190 nan 0.000 0.476 170 V N 2.099 122.197 119.914 0.306 0.000 3.376 170 V HA 0.836 4.956 4.120 0.000 0.000 0.313 170 V C 0.634 177.018 176.094 0.484 0.000 1.393 170 V CA 0.635 63.151 62.300 0.361 0.000 1.125 170 V CB -0.236 31.800 31.823 0.355 0.000 1.037 170 V HN 1.013 nan 8.190 nan 0.000 0.440 171 G N -0.016 109.054 108.800 0.451 0.000 2.317 171 G HA2 0.507 4.467 3.960 0.000 0.000 0.293 171 G HA3 0.507 4.467 3.960 0.000 0.000 0.293 171 G C -1.549 173.598 174.900 0.412 0.000 1.287 171 G CA -0.061 45.224 45.100 0.309 0.000 0.850 171 G HN 1.151 nan 8.290 nan 0.000 0.515 172 Y N -2.532 117.867 120.300 0.164 0.000 2.713 172 Y HA 0.889 5.440 4.550 0.000 0.000 0.335 172 Y C 0.288 175.983 175.900 -0.342 0.000 1.222 172 Y CA -0.482 57.576 58.100 -0.070 0.000 1.061 172 Y CB 1.048 39.385 38.460 -0.204 0.000 1.314 172 Y HN 2.042 nan 8.280 nan 0.000 0.453 173 G N -0.188 108.266 108.800 -0.577 0.000 2.393 173 G HA2 0.333 4.293 3.960 0.000 0.000 0.264 173 G HA3 0.333 4.293 3.960 0.000 0.000 0.264 173 G C -2.048 172.303 174.900 -0.914 0.000 1.221 173 G CA -0.127 44.587 45.100 -0.644 0.000 0.912 173 G HN 1.011 nan 8.290 nan 0.000 0.483 174 D N 0.414 120.493 120.400 -0.537 0.000 3.060 174 D HA 0.381 5.021 4.640 0.000 0.000 0.326 174 D C -0.326 176.061 176.300 0.144 0.000 1.253 174 D CA -0.198 53.684 54.000 -0.196 0.000 0.737 174 D CB -0.096 40.628 40.800 -0.127 0.000 1.260 174 D HN 0.449 nan 8.370 nan 0.000 0.542 175 N N -0.577 117.920 118.700 -0.338 0.000 4.149 175 N HA -0.038 4.702 4.740 0.000 0.000 0.231 175 N C -1.410 173.867 175.510 -0.389 0.000 1.279 175 N CA 0.064 52.885 53.050 -0.381 0.000 0.757 175 N CB 0.490 38.672 38.487 -0.507 0.000 1.534 175 N HN -0.093 nan 8.380 nan 0.000 0.414 176 S N -0.660 114.766 115.700 -0.456 0.000 2.592 176 S HA 0.452 4.922 4.470 0.000 0.000 0.243 176 S C -0.734 173.748 174.600 -0.197 0.000 1.160 176 S CA -0.636 57.291 58.200 -0.456 0.000 1.145 176 S CB -0.237 62.553 63.200 -0.683 0.000 0.909 176 S HN 0.407 nan 8.310 nan 0.000 0.487 189 H N -0.828 118.302 119.070 0.100 0.000 2.555 189 H HA 0.091 4.647 4.556 0.000 0.000 0.269 189 H C 1.225 176.621 175.328 0.113 0.000 0.988 189 H CA 1.025 57.135 56.048 0.105 0.000 1.178 189 H CB 0.373 30.177 29.762 0.070 0.000 1.373 189 H HN 0.362 nan 8.280 nan 0.000 0.588 190 N N 0.214 118.989 118.700 0.124 0.000 2.373 190 N HA 0.043 4.783 4.740 0.000 0.000 0.181 190 N C -0.173 175.451 175.510 0.190 0.000 1.082 190 N CA -0.193 52.959 53.050 0.170 0.000 0.885 190 N CB 0.178 38.701 38.487 0.061 0.000 0.977 190 N HN 0.218 nan 8.380 nan 0.000 0.462 191 F N 1.360 121.386 119.950 0.128 0.000 2.412 191 F HA 0.430 4.957 4.527 0.000 0.000 0.348 191 F C 1.426 177.321 175.800 0.159 0.000 1.102 191 F CA 0.051 58.155 58.000 0.174 0.000 1.196 191 F CB 0.102 39.273 39.000 0.286 0.000 1.144 191 F HN 0.193 nan 8.300 nan 0.000 0.541 192 G N 5.208 113.478 108.800 -0.883 0.000 2.634 192 G HA2 -0.344 3.616 3.960 0.000 0.000 0.309 192 G HA3 -0.344 3.616 3.960 0.000 0.000 0.309 192 G C -0.126 174.651 174.900 -0.205 0.000 1.265 192 G CA 0.488 45.215 45.100 -0.622 0.000 0.998 192 G HN 0.817 nan 8.290 nan 0.000 0.551 193 E N 2.273 122.478 120.200 0.009 0.000 1.979 193 E HA 0.392 4.742 4.350 0.000 0.000 0.285 193 E C 0.035 176.740 176.600 0.176 0.000 1.188 193 E CA 0.320 56.758 56.400 0.062 0.000 1.214 193 E CB -0.301 29.455 29.700 0.095 0.000 1.210 193 E HN 0.528 nan 8.360 nan 0.000 0.477 194 E N 0.536 120.823 120.200 0.145 0.000 2.297 194 E HA -0.300 4.050 4.350 0.000 0.000 0.228 194 E C 0.775 177.570 176.600 0.325 0.000 1.213 194 E CA 0.267 56.799 56.400 0.219 0.000 0.712 194 E CB -1.355 28.447 29.700 0.171 0.000 1.202 194 E HN 0.937 nan 8.360 nan 0.000 0.376 195 G N -1.629 107.346 108.800 0.292 0.000 2.232 195 G HA2 -0.320 3.641 3.960 0.000 0.000 0.226 195 G HA3 -0.320 3.641 3.960 0.000 0.000 0.226 195 G C -0.162 174.758 174.900 0.034 0.000 0.996 195 G CA 0.165 45.382 45.100 0.195 0.000 0.626 195 G HN 0.264 nan 8.290 nan 0.000 0.509 196 Y N -0.126 120.295 120.300 0.201 0.000 2.567 196 Y HA 0.819 5.369 4.550 0.000 0.000 0.333 196 Y C 0.417 176.399 175.900 0.136 0.000 1.106 196 Y CA -0.961 57.235 58.100 0.160 0.000 1.157 196 Y CB 1.743 40.268 38.460 0.108 0.000 1.277 196 Y HN 0.278 nan 8.280 nan 0.000 0.490 197 I N 1.558 122.242 120.570 0.190 0.000 2.607 197 I HA 0.466 4.636 4.170 0.000 0.000 0.290 197 I C -1.354 174.714 176.117 -0.080 0.000 1.129 197 I CA -0.829 60.370 61.300 -0.168 0.000 1.042 197 I CB 1.310 38.953 38.000 -0.595 0.000 1.242 197 I HN 0.611 nan 8.210 nan 0.000 0.421 198 R N 7.904 128.345 120.500 -0.099 0.000 2.207 198 R HA 0.570 4.910 4.340 0.000 0.000 0.334 198 R C -0.965 175.393 176.300 0.096 0.000 1.013 198 R CA -0.432 55.651 56.100 -0.028 0.000 0.858 198 R CB 1.389 31.447 30.300 -0.403 0.000 1.094 198 R HN 0.584 nan 8.270 nan 0.000 0.457 199 M N 1.828 121.601 119.600 0.289 0.000 2.404 199 M HA 0.358 4.838 4.480 0.000 0.000 0.338 199 M C 0.197 176.770 176.300 0.454 0.000 1.150 199 M CA -0.834 54.709 55.300 0.406 0.000 1.016 199 M CB 2.074 34.938 32.600 0.440 0.000 1.672 199 M HN 0.603 nan 8.290 nan 0.000 0.448 200 A N 3.003 126.058 122.820 0.392 0.000 2.580 200 A HA 0.093 4.414 4.320 0.000 0.000 0.244 200 A C -0.002 177.758 177.584 0.293 0.000 1.045 200 A CA 0.551 52.751 52.037 0.271 0.000 0.761 200 A CB -0.090 19.003 19.000 0.155 0.000 0.962 200 A HN 0.899 nan 8.150 nan 0.000 0.512 201 R N 2.696 123.234 120.500 0.062 0.000 2.664 201 R HA 0.366 4.706 4.340 0.000 0.000 0.286 201 R C -0.175 176.090 176.300 -0.058 0.000 0.967 201 R CA -0.531 55.479 56.100 -0.150 0.000 0.933 201 R CB 0.481 30.256 30.300 -0.876 0.000 1.146 201 R HN 0.832 nan 8.270 nan 0.000 0.468 202 N N 2.343 121.066 118.700 0.039 0.000 2.735 202 N HA -0.173 4.567 4.740 0.000 0.000 0.248 202 N C -0.609 174.934 175.510 0.055 0.000 1.083 202 N CA 0.913 53.981 53.050 0.030 0.000 0.703 202 N CB -0.412 38.036 38.487 -0.065 0.000 1.005 202 N HN 0.695 nan 8.380 nan 0.000 0.550 203 K N -1.801 118.676 120.400 0.127 0.000 2.474 203 K HA 0.308 4.628 4.320 0.000 0.000 0.202 203 K C 0.932 177.654 176.600 0.202 0.000 1.248 203 K CA 0.381 56.754 56.287 0.143 0.000 0.946 203 K CB 0.893 33.488 32.500 0.158 0.000 1.102 203 K HN 0.128 nan 8.250 nan 0.000 0.541 204 S N -0.931 114.483 115.700 -0.477 0.000 3.897 204 S HA 0.239 4.709 4.470 0.000 0.000 0.214 204 S C -0.676 173.380 174.600 -0.906 0.000 1.102 204 S CA -0.362 57.297 58.200 -0.902 0.000 1.116 204 S CB 0.498 63.426 63.200 -0.454 0.000 1.288 204 S HN 0.092 nan 8.310 nan 0.000 0.458 205 F N 2.929 122.861 119.950 -0.030 0.000 2.660 205 F HA 0.482 5.009 4.527 0.000 0.000 0.352 205 F C -3.132 172.686 175.800 0.030 0.000 1.257 205 F CA -1.749 56.281 58.000 0.051 0.000 1.200 205 F CB 1.279 40.338 39.000 0.100 0.000 1.473 205 F HN -0.023 nan 8.300 nan 0.000 0.561 206 P HA 0.528 nan 4.420 nan 0.000 0.290 206 P C -0.451 176.960 177.300 0.183 0.000 1.275 206 P CA -0.351 62.807 63.100 0.097 0.000 0.841 206 P CB 2.020 33.722 31.700 0.004 0.000 1.042 216 P HA 0.503 nan 4.420 nan 0.000 0.283 216 P C -1.338 175.837 177.300 -0.209 0.000 1.278 216 P CA -0.268 62.457 63.100 -0.625 0.000 0.834 216 P CB 2.700 33.788 31.700 -1.019 0.000 1.150 217 E N 0.018 120.124 120.200 -0.157 0.000 2.340 217 E HA 0.511 4.861 4.350 0.000 0.000 0.273 217 E C -0.430 176.139 176.600 -0.053 0.000 0.891 217 E CA -0.765 55.603 56.400 -0.054 0.000 0.757 217 E CB 2.141 31.833 29.700 -0.014 0.000 1.231 217 E HN 0.352 nan 8.360 nan 0.000 0.439 9274 K N 0.000 120.447 120.400 0.079 0.000 2.780 9274 K HA 0.000 4.320 4.320 0.000 0.000 0.191 9274 K CA 0.000 56.121 56.287 -0.276 0.000 0.838 9274 K CB 0.000 32.402 32.500 -0.163 0.000 1.064 9274 K HN 0.000 nan 8.250 nan 0.000 0.543