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 1zoi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYVTTKDGVQ IFYKDWGPRD APVIHFHHGW PLSADDWDAQ LLFFLAHGYR DATA SEQUENCE VVAHDRRGHG RSSQVWDGHD MDHYADDVAA VVAHLGIQGA VHVGHSTGGG DATA SEQUENCE EVVRYMARHP EDKVAKAVLI AAVPPLMVQT PGNPGGLPKS VFDGFQAQVA DATA SEQUENCE SNRAQFYRDV PAGPFYGYNR PGVEASEGII GNWWRQGMIG SAKAHYDGIV DATA SEQUENCE AFSQTDFTED LKGIQQPVLV MHGDDDQIVP YENSGVLSAK LLPNGALKTY DATA SEQUENCE KGYPHGMPTT HADVINADLL AFIRS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 173.920 174.600 -1.134 0.000 1.055 2 S CA 0.000 57.678 58.200 -0.870 0.000 1.107 2 S CB 0.000 62.602 63.200 -0.997 0.000 0.593 3 Y N -0.134 119.947 120.300 -0.365 0.000 2.553 3 Y HA 0.774 5.324 4.550 0.001 0.000 0.347 3 Y C -0.494 175.400 175.900 -0.011 0.000 1.019 3 Y CA -0.773 57.269 58.100 -0.096 0.000 1.032 3 Y CB 1.836 40.300 38.460 0.006 0.000 1.284 3 Y HN 0.559 nan 8.280 nan 0.000 0.466 4 V N 1.354 121.368 119.914 0.168 0.000 2.789 4 V HA 0.622 4.742 4.120 0.001 0.000 0.311 4 V C -0.978 175.127 176.094 0.019 0.000 1.073 4 V CA -0.362 61.849 62.300 -0.149 0.000 0.921 4 V CB 2.212 33.817 31.823 -0.363 0.000 1.009 4 V HN 0.826 nan 8.190 nan 0.000 0.426 5 T N 4.705 119.259 114.554 0.000 0.000 2.767 5 T HA 0.463 4.813 4.350 0.001 0.000 0.288 5 T C 0.233 174.960 174.700 0.045 0.000 0.963 5 T CA 0.113 62.240 62.100 0.046 0.000 1.019 5 T CB 0.954 69.850 68.868 0.046 0.000 0.923 5 T HN 1.052 nan 8.240 nan 0.000 0.468 6 T N 1.066 115.658 114.554 0.064 0.000 2.754 6 T HA 0.300 4.651 4.350 0.001 0.000 0.286 6 T C 1.423 176.162 174.700 0.064 0.000 0.997 6 T CA -0.770 61.369 62.100 0.065 0.000 0.982 6 T CB 0.767 69.689 68.868 0.090 0.000 1.027 6 T HN 0.508 nan 8.240 nan 0.000 0.529 7 K N 0.558 120.996 120.400 0.063 0.000 2.103 7 K HA -0.106 4.214 4.320 0.001 0.000 0.207 7 K C 1.206 177.843 176.600 0.062 0.000 1.048 7 K CA 1.692 58.014 56.287 0.058 0.000 0.930 7 K CB -0.293 32.239 32.500 0.054 0.000 0.716 7 K HN 0.764 nan 8.250 nan 0.000 0.444 8 D N -0.474 119.971 120.400 0.075 0.000 2.370 8 D HA 0.086 4.726 4.640 0.001 0.000 0.230 8 D C 0.788 177.130 176.300 0.070 0.000 1.143 8 D CA 0.315 54.361 54.000 0.076 0.000 0.834 8 D CB 0.016 40.875 40.800 0.098 0.000 0.944 8 D HN 0.284 nan 8.370 nan 0.000 0.504 9 G N -0.409 108.432 108.800 0.067 0.000 2.160 9 G HA2 -0.244 3.716 3.960 0.001 0.000 0.251 9 G HA3 -0.244 3.716 3.960 0.001 0.000 0.251 9 G C 0.041 174.984 174.900 0.071 0.000 1.008 9 G CA 0.238 45.376 45.100 0.063 0.000 0.724 9 G HN 0.385 nan 8.290 nan 0.000 0.514 10 V N 0.932 120.898 119.914 0.087 0.000 2.481 10 V HA 0.467 4.587 4.120 0.001 0.000 0.286 10 V C 0.310 176.479 176.094 0.124 0.000 1.042 10 V CA -0.771 61.594 62.300 0.108 0.000 0.928 10 V CB 1.836 33.737 31.823 0.130 0.000 0.986 10 V HN 0.326 nan 8.190 nan 0.000 0.462 11 Q N 4.163 124.044 119.800 0.134 0.000 2.322 11 Q HA 0.450 4.790 4.340 0.001 0.000 0.256 11 Q C -0.789 175.420 176.000 0.348 0.000 0.960 11 Q CA -0.318 55.592 55.803 0.178 0.000 0.934 11 Q CB 1.639 30.382 28.738 0.008 0.000 1.200 11 Q HN 0.455 nan 8.270 nan 0.000 0.435 12 I N 3.933 124.731 120.570 0.380 0.000 2.330 12 I HA 0.246 4.417 4.170 0.001 0.000 0.289 12 I C 0.006 176.359 176.117 0.392 0.000 1.001 12 I CA -0.902 60.629 61.300 0.384 0.000 1.193 12 I CB 0.374 38.532 38.000 0.262 0.000 1.345 12 I HN 0.464 nan 8.210 nan 0.000 0.461 13 F N 9.352 129.380 119.950 0.130 0.000 2.399 13 F HA 0.491 5.018 4.527 0.000 0.000 0.342 13 F C -0.587 175.167 175.800 -0.077 0.000 1.106 13 F CA -0.083 57.679 58.000 -0.395 0.000 1.196 13 F CB 0.619 39.352 39.000 -0.445 0.000 1.163 13 F HN 0.416 nan 8.300 nan 0.000 0.547 14 Y N 1.857 121.398 120.300 -1.265 0.000 2.638 14 Y HA 0.618 5.168 4.550 0.000 0.000 0.335 14 Y C -1.876 173.452 175.900 -0.952 0.000 1.155 14 Y CA -1.719 55.921 58.100 -0.768 0.000 1.046 14 Y CB 1.045 39.284 38.460 -0.369 0.000 1.303 14 Y HN 0.473 nan 8.280 nan 0.000 0.460 15 K N 1.299 121.457 120.400 -0.403 0.000 2.207 15 K HA 0.438 4.758 4.320 0.001 0.000 0.255 15 K C -1.816 174.589 176.600 -0.326 0.000 0.941 15 K CA -0.926 55.076 56.287 -0.475 0.000 0.825 15 K CB 1.904 33.985 32.500 -0.699 0.000 1.119 15 K HN 0.761 nan 8.250 nan 0.000 0.430 16 D N 2.757 123.026 120.400 -0.220 0.000 2.386 16 D HA 0.254 4.895 4.640 0.001 0.000 0.247 16 D C -1.497 174.933 176.300 0.217 0.000 1.336 16 D CA -0.404 53.581 54.000 -0.025 0.000 0.976 16 D CB 0.627 41.512 40.800 0.142 0.000 1.257 16 D HN 0.300 nan 8.370 nan 0.000 0.570 17 W N 2.987 124.311 121.300 0.039 0.000 2.761 17 W HA 0.769 5.429 4.660 0.001 0.000 0.340 17 W C 0.673 177.224 176.519 0.054 0.000 1.072 17 W CA -0.813 56.558 57.345 0.044 0.000 1.215 17 W CB 1.502 30.994 29.460 0.053 0.000 1.420 17 W HN 0.700 nan 8.180 nan 0.000 0.519 18 G N 1.976 110.935 108.800 0.266 0.000 2.497 18 G HA2 -0.046 3.915 3.960 0.001 0.000 0.686 18 G HA3 -0.046 3.915 3.960 0.001 0.000 0.686 18 G C -3.175 171.788 174.900 0.105 0.000 1.288 18 G CA -1.526 43.675 45.100 0.168 0.000 0.899 18 G HN 0.187 nan 8.290 nan 0.000 0.608 19 P HA 0.284 nan 4.420 nan 0.000 0.264 19 P C 0.926 178.250 177.300 0.040 0.000 1.193 19 P CA -0.119 63.005 63.100 0.040 0.000 0.763 19 P CB 0.559 32.270 31.700 0.019 0.000 0.810 20 R N 2.574 123.093 120.500 0.031 0.000 2.170 20 R HA -0.151 4.190 4.340 0.001 0.000 0.242 20 R C 1.178 177.486 176.300 0.012 0.000 1.145 20 R CA 1.743 57.857 56.100 0.023 0.000 0.984 20 R CB -0.768 29.541 30.300 0.016 0.000 0.869 20 R HN 0.595 nan 8.270 nan 0.000 0.455 21 D N -1.426 118.978 120.400 0.008 0.000 2.342 21 D HA 0.150 4.790 4.640 0.001 0.000 0.221 21 D C -0.061 176.237 176.300 -0.003 0.000 1.101 21 D CA -0.105 53.895 54.000 0.000 0.000 0.837 21 D CB -0.078 40.719 40.800 -0.005 0.000 0.938 21 D HN 0.102 nan 8.370 nan 0.000 0.508 22 A N 1.531 124.354 122.820 0.005 0.000 2.286 22 A HA 0.544 4.864 4.320 0.001 0.000 0.286 22 A C -2.227 175.366 177.584 0.013 0.000 1.097 22 A CA -1.373 50.661 52.037 -0.005 0.000 0.821 22 A CB 0.137 19.141 19.000 0.006 0.000 1.076 22 A HN 0.073 nan 8.150 nan 0.000 0.490 23 P HA 0.157 nan 4.420 nan 0.000 0.264 23 P C -0.597 176.807 177.300 0.172 0.000 1.193 23 P CA 0.246 63.384 63.100 0.065 0.000 0.763 23 P CB 0.456 32.174 31.700 0.030 0.000 0.810 24 V N 5.363 125.332 119.914 0.091 0.000 2.481 24 V HA 0.361 4.481 4.120 0.001 0.000 0.286 24 V C 0.736 176.773 176.094 -0.095 0.000 1.042 24 V CA -0.462 61.850 62.300 0.019 0.000 0.928 24 V CB 1.107 32.899 31.823 -0.051 0.000 0.986 24 V HN 0.392 nan 8.190 nan 0.000 0.462 25 I N 4.001 124.453 120.570 -0.197 0.000 2.447 25 I HA 0.367 4.537 4.170 0.001 0.000 0.287 25 I C -0.817 174.974 176.117 -0.542 0.000 1.023 25 I CA -0.571 60.427 61.300 -0.503 0.000 1.083 25 I CB 1.612 39.164 38.000 -0.747 0.000 1.245 25 I HN 0.600 nan 8.210 nan 0.000 0.434 26 H N 6.947 125.544 119.070 -0.788 0.000 2.519 26 H HA 0.465 5.021 4.556 0.001 0.000 0.316 26 H C -1.527 173.379 175.328 -0.704 0.000 1.065 26 H CA -0.753 54.901 56.048 -0.656 0.000 1.264 26 H CB 0.817 30.116 29.762 -0.771 0.000 1.413 26 H HN 0.280 nan 8.280 nan 0.000 0.465 27 F N 4.108 123.920 119.950 -0.230 0.000 2.421 27 F HA 0.284 4.811 4.527 0.001 0.000 0.337 27 F C 0.708 176.337 175.800 -0.286 0.000 1.105 27 F CA -0.450 57.188 58.000 -0.602 0.000 1.049 27 F CB 1.038 39.125 39.000 -1.523 0.000 1.139 27 F HN 0.494 nan 8.300 nan 0.000 0.479 28 H N 1.861 121.023 119.070 0.152 0.000 2.638 28 H HA 0.199 4.755 4.556 0.001 0.000 0.317 28 H C -0.374 175.261 175.328 0.512 0.000 1.006 28 H CA -0.855 55.322 56.048 0.215 0.000 1.222 28 H CB 0.951 30.730 29.762 0.027 0.000 1.419 28 H HN 0.738 nan 8.280 nan 0.000 0.489 29 H N 1.711 121.097 119.070 0.527 0.000 2.660 29 H HA 0.397 4.953 4.556 0.001 0.000 0.374 29 H C 0.603 175.955 175.328 0.040 0.000 1.291 29 H CA -0.334 55.829 56.048 0.191 0.000 1.437 29 H CB 0.617 30.338 29.762 -0.069 0.000 1.509 29 H HN 0.633 nan 8.280 nan 0.000 0.614 30 G N -0.946 107.957 108.800 0.170 0.000 2.535 30 G HA2 0.236 4.196 3.960 0.001 0.000 0.303 30 G HA3 0.236 4.196 3.960 0.001 0.000 0.303 30 G C -1.398 173.593 174.900 0.153 0.000 1.237 30 G CA -1.200 43.970 45.100 0.117 0.000 0.986 30 G HN 0.795 nan 8.290 nan 0.000 0.494 31 W N 1.481 122.734 121.300 -0.079 0.000 2.272 31 W HA 0.545 5.205 4.660 0.000 0.000 0.318 31 W C -1.857 174.481 176.519 -0.302 0.000 1.255 31 W CA -2.076 55.222 57.345 -0.077 0.000 1.200 31 W CB 1.705 31.165 29.460 0.001 0.000 1.170 31 W HN 0.266 nan 8.180 nan 0.000 0.549 32 P HA 0.158 nan 4.420 nan 0.000 0.235 32 P C -0.440 176.187 177.300 -1.122 0.000 1.870 32 P CA 0.057 62.102 63.100 -1.758 0.000 1.086 32 P CB 0.274 30.131 31.700 -3.073 0.000 1.797 33 L N -0.235 120.577 121.223 -0.686 0.000 2.718 33 L HA 0.643 4.984 4.340 0.001 0.000 0.166 33 L C 1.145 177.568 176.870 -0.746 0.000 1.893 33 L CA -0.386 54.026 54.840 -0.713 0.000 2.845 33 L CB -0.386 41.242 42.059 -0.718 0.000 2.993 33 L HN 0.176 nan 8.230 nan 0.000 0.684 34 S N -2.395 112.699 115.700 -1.010 0.000 2.683 34 S HA 0.448 4.919 4.470 0.001 0.000 0.269 34 S C 0.086 174.301 174.600 -0.643 0.000 1.165 34 S CA -0.173 57.374 58.200 -1.089 0.000 0.840 34 S CB 0.846 63.767 63.200 -0.464 0.000 1.169 34 S HN 0.548 nan 8.310 nan 0.000 0.490 35 A N 0.431 123.132 122.820 -0.197 0.000 2.070 35 A HA 0.004 4.324 4.320 0.001 0.000 0.220 35 A C 1.358 178.967 177.584 0.042 0.000 1.159 35 A CA 1.977 54.078 52.037 0.107 0.000 0.656 35 A CB -1.266 17.826 19.000 0.152 0.000 0.800 35 A HN 0.761 nan 8.150 nan 0.000 0.453 36 D N -0.360 119.994 120.400 -0.078 0.000 2.310 36 D HA -0.082 4.558 4.640 0.001 0.000 0.212 36 D C 1.221 177.459 176.300 -0.103 0.000 0.965 36 D CA 1.121 55.085 54.000 -0.060 0.000 0.879 36 D CB -0.258 40.487 40.800 -0.091 0.000 0.921 36 D HN 0.514 nan 8.370 nan 0.000 0.510 37 D N -1.503 118.759 120.400 -0.230 0.000 2.371 37 D HA -0.083 4.558 4.640 0.001 0.000 0.221 37 D C 0.785 176.857 176.300 -0.379 0.000 0.986 37 D CA 0.524 54.316 54.000 -0.347 0.000 0.899 37 D CB -0.006 40.482 40.800 -0.520 0.000 0.902 37 D HN 0.304 nan 8.370 nan 0.000 0.530 38 W N 0.209 121.433 121.300 -0.127 0.000 3.239 38 W HA 0.183 4.843 4.660 0.000 0.000 0.348 38 W C 1.450 177.868 176.519 -0.167 0.000 1.183 38 W CA -0.769 56.456 57.345 -0.200 0.000 1.819 38 W CB 0.424 29.685 29.460 -0.333 0.000 1.091 38 W HN -0.181 nan 8.180 nan 0.000 0.629 39 D N 1.272 121.737 120.400 0.108 0.000 2.230 39 D HA -0.319 4.321 4.640 0.001 0.000 0.189 39 D C 2.251 178.634 176.300 0.138 0.000 1.006 39 D CA 2.551 56.633 54.000 0.136 0.000 0.853 39 D CB -0.818 40.040 40.800 0.097 0.000 0.959 39 D HN 0.146 nan 8.370 nan 0.000 0.449 40 A N 0.172 123.049 122.820 0.094 0.000 1.908 40 A HA -0.269 4.051 4.320 0.001 0.000 0.218 40 A C 2.172 179.841 177.584 0.142 0.000 1.181 40 A CA 2.091 54.187 52.037 0.097 0.000 0.627 40 A CB -0.622 18.403 19.000 0.042 0.000 0.818 40 A HN 0.180 nan 8.150 nan 0.000 0.445 41 Q N -0.178 119.700 119.800 0.130 0.000 2.083 41 Q HA 0.038 4.379 4.340 0.001 0.000 0.198 41 Q C 2.075 178.178 176.000 0.172 0.000 0.969 41 Q CA 1.263 57.158 55.803 0.154 0.000 0.838 41 Q CB -0.465 28.259 28.738 -0.023 0.000 0.900 41 Q HN 0.699 nan 8.270 nan 0.000 0.436 42 L N -0.525 120.698 121.223 -0.001 0.000 2.012 42 L HA -0.218 4.123 4.340 0.001 0.000 0.210 42 L C 1.880 178.956 176.870 0.344 0.000 1.073 42 L CA 0.864 55.779 54.840 0.126 0.000 0.748 42 L CB -0.558 41.576 42.059 0.125 0.000 0.891 42 L HN 0.249 nan 8.230 nan 0.000 0.431 43 L N -1.141 120.270 121.223 0.312 0.000 2.141 43 L HA -0.177 4.163 4.340 0.001 0.000 0.209 43 L C 2.299 179.309 176.870 0.233 0.000 1.094 43 L CA 1.582 56.575 54.840 0.254 0.000 0.763 43 L CB -0.821 41.347 42.059 0.183 0.000 0.908 43 L HN 0.101 nan 8.230 nan 0.000 0.437 44 F N -0.760 119.249 119.950 0.097 0.000 2.102 44 F HA -0.244 4.283 4.527 0.001 0.000 0.298 44 F C 2.134 177.936 175.800 0.004 0.000 1.105 44 F CA 1.476 59.476 58.000 -0.000 0.000 1.239 44 F CB -0.240 38.653 39.000 -0.177 0.000 0.991 44 F HN -0.005 nan 8.300 nan 0.000 0.474 45 F N 0.099 120.274 119.950 0.374 0.000 2.367 45 F HA -0.039 4.489 4.527 0.001 0.000 0.298 45 F C 2.112 178.114 175.800 0.336 0.000 1.094 45 F CA 0.783 58.985 58.000 0.337 0.000 1.409 45 F CB -0.670 38.517 39.000 0.312 0.000 1.064 45 F HN -0.051 nan 8.300 nan 0.000 0.528 46 L N -0.566 120.884 121.223 0.379 0.000 2.046 46 L HA -0.207 4.134 4.340 0.001 0.000 0.208 46 L C 2.673 179.624 176.870 0.135 0.000 1.077 46 L CA 1.191 56.194 54.840 0.272 0.000 0.747 46 L CB -0.836 41.364 42.059 0.234 0.000 0.896 46 L HN 0.135 nan 8.230 nan 0.000 0.432 47 A N -0.993 121.854 122.820 0.045 0.000 2.019 47 A HA -0.221 4.100 4.320 0.001 0.000 0.219 47 A C 1.466 178.893 177.584 -0.261 0.000 1.164 47 A CA 1.371 53.332 52.037 -0.126 0.000 0.644 47 A CB -0.738 18.138 19.000 -0.208 0.000 0.805 47 A HN 0.498 nan 8.150 nan 0.000 0.449 48 H N -1.305 117.691 119.070 -0.122 0.000 2.537 48 H HA 0.392 4.948 4.556 0.001 0.000 0.295 48 H C 1.351 176.674 175.328 -0.008 0.000 1.054 48 H CA 0.324 56.336 56.048 -0.061 0.000 1.156 48 H CB -0.106 29.621 29.762 -0.058 0.000 1.468 48 H HN 0.545 nan 8.280 nan 0.000 0.551 49 G N -0.288 108.534 108.800 0.037 0.000 2.147 49 G HA2 -0.311 3.649 3.960 0.001 0.000 0.244 49 G HA3 -0.311 3.649 3.960 0.001 0.000 0.244 49 G C -0.419 174.408 174.900 -0.122 0.000 1.005 49 G CA -0.156 44.906 45.100 -0.064 0.000 0.713 49 G HN 0.371 nan 8.290 nan 0.000 0.515 50 Y N -0.763 119.634 120.300 0.161 0.000 2.488 50 Y HA 0.695 5.245 4.550 0.001 0.000 0.325 50 Y C 0.897 176.883 175.900 0.144 0.000 1.204 50 Y CA -0.984 57.212 58.100 0.160 0.000 1.229 50 Y CB 1.044 39.649 38.460 0.242 0.000 1.274 50 Y HN 0.191 nan 8.280 nan 0.000 0.493 51 R N 1.828 122.494 120.500 0.276 0.000 2.294 51 R HA 0.647 4.987 4.340 0.001 0.000 0.319 51 R C -1.706 174.700 176.300 0.176 0.000 0.984 51 R CA -0.682 55.530 56.100 0.187 0.000 0.861 51 R CB 0.769 31.130 30.300 0.101 0.000 1.104 51 R HN 0.592 nan 8.270 nan 0.000 0.451 52 V N 1.802 121.824 119.914 0.181 0.000 2.555 52 V HA 0.711 4.831 4.120 0.001 0.000 0.302 52 V C -0.726 175.339 176.094 -0.048 0.000 1.038 52 V CA -0.731 61.645 62.300 0.127 0.000 0.887 52 V CB 1.869 33.847 31.823 0.258 0.000 0.991 52 V HN 0.463 nan 8.190 nan 0.000 0.434 53 V N 3.384 123.213 119.914 -0.143 0.000 2.656 53 V HA 0.960 5.080 4.120 0.001 0.000 0.307 53 V C 0.190 176.115 176.094 -0.282 0.000 1.051 53 V CA 0.081 62.187 62.300 -0.324 0.000 0.893 53 V CB 1.711 33.195 31.823 -0.565 0.000 0.999 53 V HN 1.496 nan 8.190 nan 0.000 0.426 54 A N 3.676 126.357 122.820 -0.231 0.000 2.437 54 A HA 0.785 5.106 4.320 0.001 0.000 0.293 54 A C -0.913 176.707 177.584 0.060 0.000 1.038 54 A CA -0.610 51.402 52.037 -0.042 0.000 0.708 54 A CB 1.140 20.114 19.000 -0.044 0.000 1.251 54 A HN 1.071 nan 8.150 nan 0.000 0.409 55 H N 0.533 119.649 119.070 0.077 0.000 2.670 55 H HA 0.682 5.238 4.556 0.001 0.000 0.361 55 H C -1.679 173.817 175.328 0.281 0.000 1.169 55 H CA -0.925 55.208 56.048 0.141 0.000 1.198 55 H CB 1.398 31.221 29.762 0.100 0.000 1.700 55 H HN 0.401 nan 8.280 nan 0.000 0.542 56 D N 1.496 122.054 120.400 0.263 0.000 2.249 56 D HA 0.173 4.813 4.640 0.001 0.000 0.246 56 D C 0.620 177.093 176.300 0.288 0.000 1.114 56 D CA -0.456 53.712 54.000 0.279 0.000 0.854 56 D CB 1.550 42.514 40.800 0.272 0.000 1.132 56 D HN 0.433 nan 8.370 nan 0.000 0.461 57 R N 1.665 122.313 120.500 0.247 0.000 2.756 57 R HA 0.022 4.362 4.340 0.001 0.000 0.264 57 R C 0.405 176.871 176.300 0.277 0.000 1.026 57 R CA -0.515 55.593 56.100 0.012 0.000 1.121 57 R CB 0.622 30.564 30.300 -0.596 0.000 0.999 57 R HN 0.483 nan 8.270 nan 0.000 0.449 58 R N 2.142 122.847 120.500 0.343 0.000 2.583 58 R HA 0.087 4.427 4.340 0.001 0.000 0.274 58 R C 0.603 177.251 176.300 0.580 0.000 0.998 58 R CA 0.536 56.893 56.100 0.428 0.000 1.081 58 R CB 0.067 30.601 30.300 0.389 0.000 0.940 58 R HN 0.860 nan 8.270 nan 0.000 0.413 59 G N 1.258 110.312 108.800 0.422 0.000 2.168 59 G HA2 -0.291 3.669 3.960 0.001 0.000 0.263 59 G HA3 -0.291 3.669 3.960 0.001 0.000 0.263 59 G C -0.571 174.379 174.900 0.082 0.000 0.977 59 G CA 0.755 46.015 45.100 0.266 0.000 0.659 59 G HN 0.852 nan 8.290 nan 0.000 0.533 60 H N -1.075 118.073 119.070 0.130 0.000 2.621 60 H HA 0.590 5.146 4.556 0.001 0.000 0.360 60 H C 1.212 176.546 175.328 0.008 0.000 1.163 60 H CA 0.683 56.786 56.048 0.091 0.000 1.194 60 H CB 1.299 31.154 29.762 0.154 0.000 1.649 60 H HN 0.976 nan 8.280 nan 0.000 0.532 61 G N 1.489 110.297 108.800 0.012 0.000 2.672 61 G HA2 -0.432 3.528 3.960 0.001 0.000 0.332 61 G HA3 -0.432 3.528 3.960 0.001 0.000 0.332 61 G C 0.990 175.835 174.900 -0.092 0.000 1.213 61 G CA 1.110 46.150 45.100 -0.101 0.000 0.980 61 G HN 0.658 nan 8.290 nan 0.000 0.548 62 R N 0.777 121.201 120.500 -0.126 0.000 2.362 62 R HA 0.444 4.785 4.340 0.001 0.000 0.227 62 R C 0.930 177.358 176.300 0.214 0.000 0.905 62 R CA 0.453 56.494 56.100 -0.099 0.000 1.067 62 R CB 0.497 30.451 30.300 -0.576 0.000 1.078 62 R HN 0.300 nan 8.270 nan 0.000 0.516 63 S N 0.477 116.331 115.700 0.257 0.000 2.617 63 S HA 0.172 4.643 4.470 0.001 0.000 0.269 63 S C 0.135 174.885 174.600 0.249 0.000 1.292 63 S CA -0.534 57.882 58.200 0.359 0.000 1.010 63 S CB 1.395 64.808 63.200 0.355 0.000 0.944 63 S HN 0.125 nan 8.310 nan 0.000 0.536 64 S N 2.096 117.934 115.700 0.229 0.000 2.573 64 S HA -0.040 4.430 4.470 0.001 0.000 0.297 64 S C 0.537 175.235 174.600 0.164 0.000 1.280 64 S CA 0.050 58.343 58.200 0.154 0.000 1.061 64 S CB 0.029 63.309 63.200 0.134 0.000 0.812 64 S HN 0.585 nan 8.310 nan 0.000 0.500 65 Q N 1.613 121.486 119.800 0.122 0.000 3.170 65 Q HA 0.175 4.515 4.340 0.001 0.000 0.346 65 Q C -0.067 176.045 176.000 0.187 0.000 1.333 65 Q CA -0.243 55.635 55.803 0.125 0.000 0.958 65 Q CB 0.244 29.014 28.738 0.053 0.000 1.600 65 Q HN 0.533 nan 8.270 nan 0.000 0.482 66 V N 1.934 121.982 119.914 0.223 0.000 2.740 66 V HA -0.041 4.079 4.120 0.001 0.000 0.303 66 V C 0.997 177.296 176.094 0.341 0.000 1.054 66 V CA 0.063 62.495 62.300 0.221 0.000 1.106 66 V CB 0.362 32.247 31.823 0.103 0.000 0.957 66 V HN 0.847 nan 8.190 nan 0.000 0.486 67 W N 6.049 127.434 121.300 0.142 0.000 2.770 67 W HA 0.144 4.804 4.660 0.001 0.000 0.256 67 W C -0.024 176.612 176.519 0.196 0.000 1.291 67 W CA 0.536 57.990 57.345 0.181 0.000 1.396 67 W CB -0.481 29.031 29.460 0.087 0.000 1.114 67 W HN 0.746 nan 8.180 nan 0.000 0.637 68 D N -1.755 118.161 120.400 -0.807 0.000 2.687 68 D HA 0.421 5.061 4.640 0.001 0.000 0.264 68 D C 1.076 176.832 176.300 -0.906 0.000 1.091 68 D CA -0.464 52.945 54.000 -0.985 0.000 1.123 68 D CB 0.438 40.358 40.800 -1.466 0.000 1.407 68 D HN 0.001 nan 8.370 nan 0.000 0.591 69 G N -1.059 107.232 108.800 -0.849 0.000 2.160 69 G HA2 -0.229 3.732 3.960 0.001 0.000 0.251 69 G HA3 -0.229 3.732 3.960 0.001 0.000 0.251 69 G C -0.221 174.202 174.900 -0.796 0.000 1.008 69 G CA 0.128 44.530 45.100 -1.163 0.000 0.724 69 G HN 0.652 nan 8.290 nan 0.000 0.514 70 H N 1.421 120.343 119.070 -0.247 0.000 2.855 70 H HA 0.408 4.965 4.556 0.001 0.000 0.238 70 H C 0.338 175.518 175.328 -0.246 0.000 1.847 70 H CA 0.756 56.766 56.048 -0.063 0.000 1.368 70 H CB -0.041 29.813 29.762 0.154 0.000 1.758 70 H HN 0.802 nan 8.280 nan 0.000 0.546 71 D N -0.637 119.458 120.400 -0.509 0.000 2.596 71 D HA 0.063 4.703 4.640 0.001 0.000 0.262 71 D C 0.950 176.805 176.300 -0.742 0.000 1.210 71 D CA -0.906 52.817 54.000 -0.462 0.000 0.873 71 D CB 0.741 41.446 40.800 -0.157 0.000 1.408 71 D HN -0.099 nan 8.370 nan 0.000 0.441 72 M N 0.533 119.939 119.600 -0.325 0.000 2.149 72 M HA -0.074 4.407 4.480 0.001 0.000 0.261 72 M C 0.808 177.133 176.300 0.040 0.000 1.064 72 M CA 1.747 57.032 55.300 -0.025 0.000 1.102 72 M CB -0.577 32.116 32.600 0.155 0.000 1.369 72 M HN 0.472 nan 8.290 nan 0.000 0.408 73 D N -1.210 119.175 120.400 -0.024 0.000 2.117 73 D HA -0.185 4.455 4.640 0.001 0.000 0.197 73 D C 2.046 178.336 176.300 -0.017 0.000 0.987 73 D CA 1.289 55.273 54.000 -0.027 0.000 0.829 73 D CB -0.489 40.245 40.800 -0.110 0.000 0.961 73 D HN 0.516 nan 8.370 nan 0.000 0.460 74 H N -0.619 118.424 119.070 -0.044 0.000 2.357 74 H HA -0.101 4.455 4.556 0.001 0.000 0.301 74 H C 2.041 177.475 175.328 0.178 0.000 1.082 74 H CA 0.916 56.975 56.048 0.019 0.000 1.342 74 H CB -0.094 29.623 29.762 -0.075 0.000 1.389 74 H HN 0.243 nan 8.280 nan 0.000 0.511 75 Y N 0.899 121.351 120.300 0.252 0.000 2.165 75 Y HA -0.157 4.393 4.550 0.001 0.000 0.286 75 Y C 2.834 178.855 175.900 0.200 0.000 1.155 75 Y CA 0.649 58.883 58.100 0.224 0.000 1.164 75 Y CB -1.030 37.561 38.460 0.218 0.000 0.978 75 Y HN 0.168 nan 8.280 nan 0.000 0.513 76 A N 0.043 123.085 122.820 0.370 0.000 1.898 76 A HA -0.148 4.172 4.320 0.001 0.000 0.216 76 A C 1.927 179.717 177.584 0.343 0.000 1.181 76 A CA 1.822 54.075 52.037 0.360 0.000 0.620 76 A CB -0.629 18.584 19.000 0.355 0.000 0.819 76 A HN 0.327 nan 8.150 nan 0.000 0.442 77 D N 0.307 120.879 120.400 0.287 0.000 2.178 77 D HA -0.097 4.543 4.640 0.001 0.000 0.202 77 D C 1.131 177.490 176.300 0.099 0.000 0.974 77 D CA 1.139 55.282 54.000 0.239 0.000 0.841 77 D CB -0.342 40.550 40.800 0.154 0.000 0.953 77 D HN 0.376 nan 8.370 nan 0.000 0.478 78 D N 0.071 120.551 120.400 0.133 0.000 2.144 78 D HA -0.084 4.556 4.640 0.001 0.000 0.200 78 D C 2.279 178.530 176.300 -0.083 0.000 0.978 78 D CA 0.317 54.365 54.000 0.079 0.000 0.833 78 D CB -0.143 40.768 40.800 0.186 0.000 0.961 78 D HN 0.073 nan 8.370 nan 0.000 0.470 79 V N 1.542 121.384 119.914 -0.120 0.000 2.343 79 V HA -0.246 3.874 4.120 0.001 0.000 0.247 79 V C 2.569 178.437 176.094 -0.377 0.000 1.051 79 V CA 1.781 63.848 62.300 -0.389 0.000 1.036 79 V CB -0.830 30.690 31.823 -0.505 0.000 0.654 79 V HN 0.182 nan 8.190 nan 0.000 0.451 80 A N 0.036 122.711 122.820 -0.242 0.000 1.940 80 A HA -0.173 4.147 4.320 0.001 0.000 0.219 80 A C 2.421 179.924 177.584 -0.136 0.000 1.176 80 A CA 2.246 54.157 52.037 -0.209 0.000 0.631 80 A CB -0.771 17.861 19.000 -0.613 0.000 0.814 80 A HN 0.593 nan 8.150 nan 0.000 0.446 81 A N -0.711 122.044 122.820 -0.108 0.000 1.933 81 A HA 0.033 4.353 4.320 0.001 0.000 0.218 81 A C 2.234 179.760 177.584 -0.097 0.000 1.175 81 A CA 1.723 53.723 52.037 -0.062 0.000 0.628 81 A CB -0.840 18.142 19.000 -0.029 0.000 0.814 81 A HN 0.378 nan 8.150 nan 0.000 0.444 82 V N -0.408 119.391 119.914 -0.193 0.000 2.307 82 V HA -0.221 3.899 4.120 0.001 0.000 0.245 82 V C 2.586 178.544 176.094 -0.226 0.000 1.045 82 V CA 1.964 64.085 62.300 -0.298 0.000 1.024 82 V CB -0.775 30.794 31.823 -0.423 0.000 0.651 82 V HN 0.368 nan 8.190 nan 0.000 0.449 83 V N 0.385 120.209 119.914 -0.150 0.000 2.287 83 V HA -0.286 3.834 4.120 0.001 0.000 0.248 83 V C 2.705 178.776 176.094 -0.039 0.000 1.053 83 V CA 2.180 64.442 62.300 -0.063 0.000 1.027 83 V CB -1.171 30.664 31.823 0.021 0.000 0.646 83 V HN 0.566 nan 8.190 nan 0.000 0.447 84 A N -1.165 121.643 122.820 -0.021 0.000 1.898 84 A HA -0.275 4.045 4.320 0.001 0.000 0.216 84 A C 2.253 179.840 177.584 0.004 0.000 1.181 84 A CA 1.872 53.910 52.037 0.002 0.000 0.620 84 A CB -0.911 18.099 19.000 0.016 0.000 0.819 84 A HN 0.700 nan 8.150 nan 0.000 0.442 85 H N -0.157 118.855 119.070 -0.097 0.000 2.352 85 H HA -0.040 4.516 4.556 0.001 0.000 0.299 85 H C 1.588 176.853 175.328 -0.105 0.000 1.097 85 H CA 1.914 57.906 56.048 -0.093 0.000 1.311 85 H CB -0.027 29.660 29.762 -0.125 0.000 1.377 85 H HN 0.423 nan 8.280 nan 0.000 0.504 86 L N -0.556 120.593 121.223 -0.124 0.000 2.567 86 L HA 0.133 4.473 4.340 0.001 0.000 0.225 86 L C 1.443 178.248 176.870 -0.108 0.000 1.119 86 L CA 0.484 55.230 54.840 -0.156 0.000 0.871 86 L CB 0.296 42.233 42.059 -0.204 0.000 1.036 86 L HN 0.455 nan 8.230 nan 0.000 0.459 87 G N 2.105 110.858 108.800 -0.079 0.000 2.246 87 G HA2 -0.288 3.672 3.960 0.001 0.000 0.273 87 G HA3 -0.288 3.672 3.960 0.001 0.000 0.273 87 G C 0.520 175.401 174.900 -0.031 0.000 1.055 87 G CA 0.536 45.609 45.100 -0.045 0.000 0.851 87 G HN 0.604 nan 8.290 nan 0.000 0.500 88 I N -2.600 117.951 120.570 -0.032 0.000 3.712 88 I HA 0.507 4.677 4.170 0.001 0.000 0.342 88 I C 0.419 176.563 176.117 0.045 0.000 1.487 88 I CA -0.945 60.345 61.300 -0.017 0.000 1.179 88 I CB 0.049 38.009 38.000 -0.067 0.000 1.403 88 I HN 0.005 nan 8.210 nan 0.000 0.444 89 Q N 1.923 121.755 119.800 0.054 0.000 2.392 89 Q HA 0.442 4.783 4.340 0.001 0.000 0.262 89 Q C 1.331 177.382 176.000 0.085 0.000 1.003 89 Q CA 1.288 57.146 55.803 0.092 0.000 0.888 89 Q CB 0.730 29.506 28.738 0.064 0.000 1.260 89 Q HN 0.702 nan 8.270 nan 0.000 0.435 90 G N -0.080 108.788 108.800 0.114 0.000 2.148 90 G HA2 -0.210 3.751 3.960 0.001 0.000 0.254 90 G HA3 -0.210 3.751 3.960 0.001 0.000 0.254 90 G C 0.255 175.205 174.900 0.084 0.000 0.981 90 G CA 0.014 45.166 45.100 0.087 0.000 0.670 90 G HN 0.885 nan 8.290 nan 0.000 0.528 91 A N -0.927 121.959 122.820 0.109 0.000 2.259 91 A HA 0.799 5.119 4.320 0.001 0.000 0.278 91 A C 0.667 178.257 177.584 0.010 0.000 1.107 91 A CA 0.200 52.242 52.037 0.008 0.000 0.828 91 A CB 0.990 19.928 19.000 -0.103 0.000 1.111 91 A HN 1.112 nan 8.150 nan 0.000 0.498 92 V N 1.678 121.510 119.914 -0.136 0.000 2.567 92 V HA 0.274 4.394 4.120 0.001 0.000 0.289 92 V C -0.092 175.801 176.094 -0.336 0.000 1.049 92 V CA -0.188 62.027 62.300 -0.142 0.000 0.969 92 V CB 0.885 32.580 31.823 -0.214 0.000 0.995 92 V HN 0.826 nan 8.190 nan 0.000 0.471 93 H N 2.883 121.862 119.070 -0.151 0.000 2.505 93 H HA 0.534 5.090 4.556 0.001 0.000 0.338 93 H C -1.121 174.061 175.328 -0.243 0.000 1.057 93 H CA -0.433 55.507 56.048 -0.180 0.000 1.202 93 H CB 2.200 31.886 29.762 -0.126 0.000 1.466 93 H HN 0.378 nan 8.280 nan 0.000 0.499 94 V N 2.796 122.539 119.914 -0.287 0.000 2.409 94 V HA 0.482 4.602 4.120 0.001 0.000 0.291 94 V C 0.417 176.502 176.094 -0.016 0.000 1.020 94 V CA -0.716 61.434 62.300 -0.250 0.000 0.848 94 V CB 1.753 33.235 31.823 -0.567 0.000 0.990 94 V HN 0.919 nan 8.190 nan 0.000 0.430 95 G N 2.277 111.132 108.800 0.093 0.000 2.566 95 G HA2 0.538 4.498 3.960 0.001 0.000 0.311 95 G HA3 0.538 4.498 3.960 0.001 0.000 0.311 95 G C -1.320 173.784 174.900 0.340 0.000 1.322 95 G CA -0.415 44.828 45.100 0.238 0.000 0.969 95 G HN 0.745 nan 8.290 nan 0.000 0.490 96 H N 2.165 121.452 119.070 0.362 0.000 2.457 96 H HA 0.513 5.070 4.556 0.001 0.000 0.335 96 H C 0.869 176.195 175.328 -0.003 0.000 1.115 96 H CA 0.391 56.513 56.048 0.123 0.000 1.219 96 H CB 1.818 31.556 29.762 -0.040 0.000 1.471 96 H HN 0.727 nan 8.280 nan 0.000 0.491 97 S N 2.739 118.070 115.700 -0.614 0.000 4.138 97 S HA -0.348 4.122 4.470 0.001 0.000 0.574 97 S C 1.758 176.247 174.600 -0.185 0.000 1.895 97 S CA 2.341 60.298 58.200 -0.405 0.000 4.239 97 S CB -1.496 61.445 63.200 -0.431 0.000 0.264 97 S HN 0.894 nan 8.310 nan 0.000 0.489 98 T N 2.118 116.587 114.554 -0.142 0.000 2.759 98 T HA -0.009 4.341 4.350 0.001 0.000 0.269 98 T C 1.791 176.470 174.700 -0.034 0.000 1.042 98 T CA 1.950 64.030 62.100 -0.033 0.000 1.140 98 T CB -1.141 67.764 68.868 0.063 0.000 0.864 98 T HN 0.896 nan 8.240 nan 0.000 0.455 99 G N 0.734 109.508 108.800 -0.044 0.000 2.462 99 G HA2 -0.056 3.905 3.960 0.001 0.000 0.220 99 G HA3 -0.056 3.905 3.960 0.001 0.000 0.220 99 G C 1.651 176.527 174.900 -0.040 0.000 1.121 99 G CA 0.915 46.018 45.100 0.005 0.000 0.758 99 G HN 0.572 nan 8.290 nan 0.000 0.559 100 G N 0.762 109.515 108.800 -0.078 0.000 2.402 100 G HA2 0.077 4.038 3.960 0.001 0.000 0.216 100 G HA3 0.077 4.038 3.960 0.001 0.000 0.216 100 G C 1.741 176.474 174.900 -0.278 0.000 1.162 100 G CA 1.262 46.275 45.100 -0.145 0.000 0.777 100 G HN 0.527 nan 8.290 nan 0.000 0.539 101 G N 0.453 109.036 108.800 -0.361 0.000 2.402 101 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 101 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 101 G C 1.515 176.281 174.900 -0.222 0.000 1.162 101 G CA 1.155 45.814 45.100 -0.736 0.000 0.777 101 G HN 0.538 nan 8.290 nan 0.000 0.539 102 E N 0.030 120.219 120.200 -0.020 0.000 2.085 102 E HA -0.124 4.226 4.350 0.001 0.000 0.194 102 E C 2.573 179.151 176.600 -0.037 0.000 0.994 102 E CA 1.203 57.659 56.400 0.094 0.000 0.801 102 E CB -0.107 29.653 29.700 0.101 0.000 0.743 102 E HN 0.248 nan 8.360 nan 0.000 0.453 103 V N 0.456 120.220 119.914 -0.249 0.000 2.295 103 V HA -0.248 3.872 4.120 0.001 0.000 0.246 103 V C 2.442 178.468 176.094 -0.114 0.000 1.049 103 V CA 1.549 63.644 62.300 -0.341 0.000 1.024 103 V CB -0.309 31.283 31.823 -0.386 0.000 0.648 103 V HN 0.229 nan 8.190 nan 0.000 0.447 104 V N 0.126 119.972 119.914 -0.113 0.000 2.343 104 V HA -0.249 3.872 4.120 0.001 0.000 0.247 104 V C 2.618 178.749 176.094 0.062 0.000 1.051 104 V CA 2.283 64.555 62.300 -0.046 0.000 1.036 104 V CB -0.798 30.961 31.823 -0.106 0.000 0.654 104 V HN 0.478 nan 8.190 nan 0.000 0.451 105 R N -0.456 120.137 120.500 0.155 0.000 2.092 105 R HA -0.170 4.170 4.340 0.001 0.000 0.231 105 R C 2.163 178.549 176.300 0.145 0.000 1.119 105 R CA 1.661 57.885 56.100 0.206 0.000 0.970 105 R CB -0.986 29.502 30.300 0.314 0.000 0.864 105 R HN 0.590 nan 8.270 nan 0.000 0.440 106 Y N 0.409 120.728 120.300 0.032 0.000 2.145 106 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 106 Y C 1.827 177.731 175.900 0.007 0.000 1.145 106 Y CA 2.205 60.328 58.100 0.038 0.000 1.148 106 Y CB -0.265 38.139 38.460 -0.093 0.000 0.981 106 Y HN 0.029 nan 8.280 nan 0.000 0.507 107 M N -0.405 119.091 119.600 -0.174 0.000 2.446 107 M HA -0.134 4.347 4.480 0.001 0.000 0.263 107 M C 2.205 178.392 176.300 -0.189 0.000 1.066 107 M CA 1.366 56.519 55.300 -0.244 0.000 1.087 107 M CB -0.306 32.230 32.600 -0.107 0.000 1.406 107 M HN 0.451 nan 8.290 nan 0.000 0.459 108 A N 1.238 123.983 122.820 -0.124 0.000 1.887 108 A HA -0.054 4.267 4.320 0.001 0.000 0.212 108 A C 2.100 179.591 177.584 -0.155 0.000 1.198 108 A CA 0.728 52.705 52.037 -0.100 0.000 0.628 108 A CB -0.288 18.692 19.000 -0.033 0.000 0.847 108 A HN 0.562 nan 8.150 nan 0.000 0.449 109 R N -1.548 118.835 120.500 -0.195 0.000 2.310 109 R HA 0.114 4.454 4.340 0.001 0.000 0.202 109 R C -0.343 175.606 176.300 -0.584 0.000 0.933 109 R CA 0.453 56.356 56.100 -0.329 0.000 1.054 109 R CB -0.129 29.981 30.300 -0.317 0.000 0.985 109 R HN 0.450 nan 8.270 nan 0.000 0.489 110 H N 1.448 120.332 119.070 -0.309 0.000 2.471 110 H HA 0.211 4.767 4.556 0.001 0.000 0.234 110 H C -1.872 173.239 175.328 -0.362 0.000 1.388 110 H CA -1.866 53.962 56.048 -0.367 0.000 1.198 110 H CB 1.470 30.875 29.762 -0.594 0.000 1.714 110 H HN 0.127 nan 8.280 nan 0.000 0.536 111 P HA -0.162 nan 4.420 nan 0.000 0.222 111 P C 1.413 178.666 177.300 -0.080 0.000 1.147 111 P CA 0.903 63.927 63.100 -0.126 0.000 0.790 111 P CB 0.446 32.085 31.700 -0.102 0.000 0.780 112 E N 0.694 120.862 120.200 -0.052 0.000 2.209 112 E HA -0.180 4.170 4.350 0.001 0.000 0.196 112 E C 0.341 176.936 176.600 -0.009 0.000 0.993 112 E CA 0.982 57.372 56.400 -0.018 0.000 0.819 112 E CB -1.070 28.636 29.700 0.010 0.000 0.745 112 E HN 0.205 nan 8.360 nan 0.000 0.477 113 D N 1.571 121.956 120.400 -0.026 0.000 2.380 113 D HA 0.063 4.703 4.640 0.001 0.000 0.230 113 D C -0.627 175.670 176.300 -0.006 0.000 1.154 113 D CA -0.511 53.497 54.000 0.012 0.000 0.859 113 D CB 0.625 41.465 40.800 0.067 0.000 1.045 113 D HN -0.248 nan 8.370 nan 0.000 0.495 114 K N 3.907 124.316 120.400 0.015 0.000 2.155 114 K HA 0.147 4.468 4.320 0.001 0.000 0.240 114 K C -0.168 176.457 176.600 0.041 0.000 1.193 114 K CA -0.459 55.835 56.287 0.011 0.000 1.104 114 K CB -0.049 32.457 32.500 0.009 0.000 1.558 114 K HN 0.270 nan 8.250 nan 0.000 0.313 115 V N 2.239 122.185 119.914 0.052 0.000 2.644 115 V HA -0.151 3.969 4.120 0.001 0.000 0.305 115 V C 1.874 178.013 176.094 0.075 0.000 1.053 115 V CA 0.557 62.924 62.300 0.111 0.000 1.186 115 V CB 0.524 32.413 31.823 0.111 0.000 0.895 115 V HN 0.751 nan 8.190 nan 0.000 0.490 116 A N 5.829 128.694 122.820 0.076 0.000 1.835 116 A HA -0.000 4.320 4.320 0.001 0.000 0.215 116 A C 0.976 178.577 177.584 0.029 0.000 1.199 116 A CA 1.295 53.353 52.037 0.035 0.000 0.615 116 A CB 0.006 19.015 19.000 0.016 0.000 0.838 116 A HN 0.804 nan 8.150 nan 0.000 0.444 117 K N -3.019 117.406 120.400 0.042 0.000 2.522 117 K HA 0.691 5.012 4.320 0.001 0.000 0.275 117 K C -1.277 175.395 176.600 0.119 0.000 1.006 117 K CA -0.302 56.031 56.287 0.076 0.000 0.890 117 K CB 2.254 34.756 32.500 0.004 0.000 1.475 117 K HN 0.411 nan 8.250 nan 0.000 0.441 118 A N 0.631 123.560 122.820 0.182 0.000 2.539 118 A HA 0.753 5.073 4.320 0.001 0.000 0.296 118 A C -1.545 176.103 177.584 0.107 0.000 1.073 118 A CA -0.667 51.437 52.037 0.112 0.000 0.700 118 A CB 1.724 20.753 19.000 0.048 0.000 1.296 118 A HN 0.264 nan 8.150 nan 0.000 0.405 119 V N 1.693 121.614 119.914 0.013 0.000 2.577 119 V HA 0.452 4.572 4.120 0.001 0.000 0.303 119 V C -0.820 175.255 176.094 -0.033 0.000 1.042 119 V CA -0.264 62.005 62.300 -0.051 0.000 0.872 119 V CB 1.525 33.330 31.823 -0.030 0.000 0.998 119 V HN 0.721 nan 8.190 nan 0.000 0.423 120 L N 5.944 127.141 121.223 -0.042 0.000 2.295 120 L HA 0.606 4.947 4.340 0.001 0.000 0.281 120 L C -0.634 176.247 176.870 0.019 0.000 1.018 120 L CA -0.310 54.519 54.840 -0.018 0.000 0.841 120 L CB 1.330 43.361 42.059 -0.047 0.000 1.218 120 L HN 0.488 nan 8.230 nan 0.000 0.424 121 I N 3.708 124.316 120.570 0.063 0.000 2.312 121 I HA 0.326 4.496 4.170 0.001 0.000 0.290 121 I C 1.059 177.125 176.117 -0.085 0.000 1.008 121 I CA -0.505 60.835 61.300 0.066 0.000 1.226 121 I CB 1.512 39.641 38.000 0.214 0.000 1.371 121 I HN 0.861 nan 8.210 nan 0.000 0.468 122 A N 4.523 127.182 122.820 -0.270 0.000 2.704 122 A HA -0.129 4.191 4.320 0.001 0.000 0.299 122 A C 0.695 178.124 177.584 -0.258 0.000 1.507 122 A CA 0.769 52.416 52.037 -0.649 0.000 0.776 122 A CB -1.700 16.943 19.000 -0.594 0.000 1.027 122 A HN 0.986 nan 8.150 nan 0.000 0.475 123 A N -0.401 122.381 122.820 -0.063 0.000 2.371 123 A HA 0.612 4.932 4.320 0.001 0.000 0.257 123 A C 1.689 179.290 177.584 0.030 0.000 1.089 123 A CA 0.172 52.180 52.037 -0.048 0.000 0.794 123 A CB 0.401 19.356 19.000 -0.075 0.000 1.029 123 A HN 1.755 nan 8.150 nan 0.000 0.488 124 V N -1.123 118.767 119.914 -0.041 0.000 2.626 124 V HA 0.012 4.132 4.120 0.001 0.000 0.252 124 V C -1.590 174.530 176.094 0.044 0.000 1.067 124 V CA 0.345 62.665 62.300 0.032 0.000 1.081 124 V CB -2.061 29.818 31.823 0.093 0.000 0.686 124 V HN 0.613 nan 8.190 nan 0.000 0.468 125 P HA 0.171 nan 4.420 nan 0.000 0.269 125 P C -2.179 175.151 177.300 0.050 0.000 1.217 125 P CA -0.967 62.133 63.100 0.000 0.000 0.783 125 P CB -0.002 31.587 31.700 -0.186 0.000 0.898 126 P HA 0.028 nan 4.420 nan 0.000 0.217 126 P C -0.223 177.233 177.300 0.260 0.000 1.154 126 P CA 1.379 64.585 63.100 0.176 0.000 0.841 126 P CB 0.386 32.138 31.700 0.087 0.000 0.790 127 L N -1.098 120.220 121.223 0.158 0.000 2.676 127 L HA 0.278 4.619 4.340 0.001 0.000 0.262 127 L C 0.437 177.365 176.870 0.098 0.000 0.932 127 L CA -0.405 54.507 54.840 0.121 0.000 0.932 127 L CB 1.353 43.439 42.059 0.045 0.000 1.355 127 L HN -0.102 nan 8.230 nan 0.000 0.421 128 M N 3.017 122.675 119.600 0.096 0.000 2.160 128 M HA 0.022 4.502 4.480 0.001 0.000 0.264 128 M C 0.844 177.254 176.300 0.183 0.000 1.073 128 M CA 1.077 56.459 55.300 0.136 0.000 1.142 128 M CB 0.102 32.782 32.600 0.133 0.000 1.358 128 M HN 0.428 nan 8.290 nan 0.000 0.422 129 V N 1.677 121.645 119.914 0.090 0.000 2.811 129 V HA -0.031 4.089 4.120 0.001 0.000 0.302 129 V C 0.166 176.329 176.094 0.115 0.000 1.063 129 V CA -0.116 62.303 62.300 0.199 0.000 1.088 129 V CB 1.107 32.975 31.823 0.075 0.000 0.982 129 V HN 0.347 nan 8.190 nan 0.000 0.485 130 Q N 3.706 123.575 119.800 0.115 0.000 2.297 130 Q HA 0.434 4.775 4.340 0.001 0.000 0.267 130 Q C -0.229 175.790 176.000 0.032 0.000 1.006 130 Q CA 0.132 55.969 55.803 0.057 0.000 0.896 130 Q CB 0.833 29.595 28.738 0.041 0.000 1.186 130 Q HN 1.021 nan 8.270 nan 0.000 0.392 131 T N 0.346 114.910 114.554 0.017 0.000 2.841 131 T HA 0.471 4.821 4.350 0.001 0.000 0.296 131 T C -2.236 172.464 174.700 -0.000 0.000 1.166 131 T CA -1.387 60.715 62.100 0.003 0.000 1.007 131 T CB 1.488 70.352 68.868 -0.006 0.000 1.253 131 T HN 0.390 nan 8.240 nan 0.000 0.511 132 P HA -0.002 nan 4.420 nan 0.000 0.216 132 P C 1.640 178.936 177.300 -0.006 0.000 1.150 132 P CA 1.664 64.761 63.100 -0.006 0.000 0.837 132 P CB -0.574 31.121 31.700 -0.009 0.000 0.786 133 G N -0.749 108.046 108.800 -0.009 0.000 2.511 133 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 133 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 133 G C 0.861 175.758 174.900 -0.005 0.000 1.133 133 G CA 0.253 45.347 45.100 -0.009 0.000 0.792 133 G HN 0.332 nan 8.290 nan 0.000 0.539 134 N N 0.061 118.761 118.700 -0.001 0.000 2.844 134 N HA 0.279 5.019 4.740 0.001 0.000 0.268 134 N C -1.494 174.023 175.510 0.011 0.000 1.574 134 N CA -1.801 51.252 53.050 0.006 0.000 0.838 134 N CB 1.598 40.093 38.487 0.012 0.000 1.177 134 N HN -0.090 nan 8.380 nan 0.000 0.495 135 P HA 0.011 nan 4.420 nan 0.000 0.225 135 P C 0.958 178.264 177.300 0.010 0.000 1.148 135 P CA 0.724 63.828 63.100 0.007 0.000 0.779 135 P CB 0.187 31.888 31.700 0.002 0.000 0.780 136 G N -0.396 108.411 108.800 0.012 0.000 3.042 136 G HA2 0.214 4.174 3.960 0.001 0.000 0.212 136 G HA3 0.214 4.174 3.960 0.001 0.000 0.212 136 G C 0.858 175.775 174.900 0.028 0.000 1.166 136 G CA 0.148 45.256 45.100 0.014 0.000 0.767 136 G HN 0.401 nan 8.290 nan 0.000 0.546 137 G N -0.324 108.501 108.800 0.041 0.000 2.588 137 G HA2 0.469 4.429 3.960 0.001 0.000 0.278 137 G HA3 0.469 4.429 3.960 0.001 0.000 0.278 137 G C -0.401 174.546 174.900 0.078 0.000 1.307 137 G CA -0.735 44.411 45.100 0.076 0.000 1.016 137 G HN 0.209 nan 8.290 nan 0.000 0.503 138 L N 1.957 123.260 121.223 0.132 0.000 2.312 138 L HA 0.305 4.645 4.340 0.001 0.000 0.281 138 L C -1.656 175.235 176.870 0.034 0.000 1.070 138 L CA -1.799 53.070 54.840 0.049 0.000 0.805 138 L CB 1.958 44.011 42.059 -0.010 0.000 1.174 138 L HN 0.341 nan 8.230 nan 0.000 0.434 139 P HA -0.081 nan 4.420 nan 0.000 0.265 139 P C -0.032 177.221 177.300 -0.077 0.000 1.187 139 P CA -0.028 63.041 63.100 -0.052 0.000 0.766 139 P CB 0.765 32.416 31.700 -0.082 0.000 0.820 140 K N 2.719 123.133 120.400 0.023 0.000 2.218 140 K HA -0.172 4.148 4.320 0.001 0.000 0.205 140 K C 1.958 178.522 176.600 -0.060 0.000 1.046 140 K CA 1.959 58.302 56.287 0.093 0.000 0.933 140 K CB -0.328 32.209 32.500 0.061 0.000 0.728 140 K HN 0.527 nan 8.250 nan 0.000 0.454 141 S N -0.186 115.437 115.700 -0.128 0.000 2.402 141 S HA -0.143 4.328 4.470 0.001 0.000 0.233 141 S C 1.930 176.335 174.600 -0.324 0.000 1.030 141 S CA 1.466 59.562 58.200 -0.173 0.000 1.003 141 S CB -0.633 62.485 63.200 -0.136 0.000 0.813 141 S HN 0.130 nan 8.310 nan 0.000 0.477 142 V N 0.917 120.523 119.914 -0.514 0.000 2.343 142 V HA -0.112 4.009 4.120 0.001 0.000 0.247 142 V C 2.249 177.599 176.094 -1.240 0.000 1.051 142 V CA 1.912 63.692 62.300 -0.866 0.000 1.036 142 V CB -1.031 30.181 31.823 -1.019 0.000 0.654 142 V HN 0.495 nan 8.190 nan 0.000 0.451 143 F N 0.285 119.898 119.950 -0.562 0.000 2.259 143 F HA -0.040 4.487 4.527 0.001 0.000 0.298 143 F C 2.219 177.811 175.800 -0.346 0.000 1.088 143 F CA 0.869 58.579 58.000 -0.484 0.000 1.358 143 F CB -0.783 38.047 39.000 -0.285 0.000 1.040 143 F HN 0.199 nan 8.300 nan 0.000 0.505 144 D N 0.105 120.411 120.400 -0.156 0.000 2.144 144 D HA -0.108 4.532 4.640 0.001 0.000 0.199 144 D C 2.549 178.774 176.300 -0.124 0.000 0.984 144 D CA 1.422 55.355 54.000 -0.112 0.000 0.834 144 D CB -0.858 39.891 40.800 -0.085 0.000 0.955 144 D HN 0.338 nan 8.370 nan 0.000 0.465 145 G N 0.335 108.999 108.800 -0.227 0.000 2.418 145 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 145 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 145 G C 1.321 176.191 174.900 -0.051 0.000 1.158 145 G CA 0.265 45.264 45.100 -0.169 0.000 0.771 145 G HN 0.136 nan 8.290 nan 0.000 0.545 146 F N 1.105 121.026 119.950 -0.047 0.000 2.134 146 F HA -0.014 4.513 4.527 0.000 0.000 0.299 146 F C 2.964 178.742 175.800 -0.036 0.000 1.097 146 F CA 0.844 58.841 58.000 -0.006 0.000 1.264 146 F CB -1.062 38.070 39.000 0.219 0.000 1.001 146 F HN 0.221 nan 8.300 nan 0.000 0.479 147 Q N -0.172 119.697 119.800 0.116 0.000 2.124 147 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 147 Q C 2.481 178.581 176.000 0.167 0.000 0.977 147 Q CA 1.504 57.295 55.803 -0.020 0.000 0.850 147 Q CB -0.462 28.043 28.738 -0.389 0.000 0.901 147 Q HN 0.406 nan 8.270 nan 0.000 0.429 148 A N 0.657 123.530 122.820 0.088 0.000 1.969 148 A HA -0.185 4.135 4.320 0.001 0.000 0.218 148 A C 2.021 179.620 177.584 0.025 0.000 1.169 148 A CA 1.009 53.100 52.037 0.091 0.000 0.635 148 A CB -0.206 18.812 19.000 0.030 0.000 0.810 148 A HN 0.225 nan 8.150 nan 0.000 0.445 149 Q N -0.373 119.351 119.800 -0.125 0.000 2.119 149 Q HA -0.070 4.270 4.340 0.001 0.000 0.201 149 Q C 2.288 178.234 176.000 -0.090 0.000 0.972 149 Q CA 1.466 57.074 55.803 -0.325 0.000 0.847 149 Q CB -0.553 27.441 28.738 -1.241 0.000 0.903 149 Q HN 0.487 nan 8.270 nan 0.000 0.433 150 V N 0.980 120.963 119.914 0.115 0.000 2.427 150 V HA -0.190 3.931 4.120 0.001 0.000 0.248 150 V C 2.254 178.486 176.094 0.230 0.000 1.051 150 V CA 1.655 64.151 62.300 0.327 0.000 1.048 150 V CB -0.803 31.373 31.823 0.588 0.000 0.666 150 V HN 0.290 nan 8.190 nan 0.000 0.456 151 A N -1.146 121.820 122.820 0.243 0.000 1.970 151 A HA -0.058 4.262 4.320 0.001 0.000 0.216 151 A C 2.250 179.867 177.584 0.054 0.000 1.170 151 A CA 1.807 53.919 52.037 0.125 0.000 0.645 151 A CB -0.116 18.958 19.000 0.123 0.000 0.816 151 A HN 0.501 nan 8.150 nan 0.000 0.447 152 S N -1.624 114.108 115.700 0.054 0.000 2.666 152 S HA 0.152 4.622 4.470 0.001 0.000 0.239 152 S C 0.514 175.136 174.600 0.037 0.000 1.031 152 S CA 0.070 58.290 58.200 0.034 0.000 1.015 152 S CB 0.157 63.374 63.200 0.029 0.000 0.981 152 S HN 0.592 nan 8.310 nan 0.000 0.547 153 N N 1.074 119.802 118.700 0.046 0.000 2.577 153 N HA 0.227 4.967 4.740 0.001 0.000 0.285 153 N C 0.632 176.211 175.510 0.116 0.000 1.658 153 N CA -0.117 52.979 53.050 0.076 0.000 0.865 153 N CB 0.225 38.760 38.487 0.081 0.000 1.419 153 N HN 0.027 nan 8.380 nan 0.000 0.495 154 R N 0.077 120.601 120.500 0.041 0.000 2.083 154 R HA -0.063 4.277 4.340 0.001 0.000 0.237 154 R C 1.714 177.933 176.300 -0.135 0.000 1.137 154 R CA 1.941 57.975 56.100 -0.109 0.000 0.951 154 R CB -0.096 30.043 30.300 -0.269 0.000 0.851 154 R HN 0.321 nan 8.270 nan 0.000 0.434 155 A N 0.249 123.080 122.820 0.018 0.000 1.908 155 A HA -0.252 4.068 4.320 0.001 0.000 0.218 155 A C 2.052 179.890 177.584 0.424 0.000 1.181 155 A CA 1.739 53.912 52.037 0.227 0.000 0.627 155 A CB -0.513 18.636 19.000 0.248 0.000 0.818 155 A HN 0.398 nan 8.150 nan 0.000 0.445 156 Q N -1.761 118.216 119.800 0.294 0.000 2.163 156 Q HA 0.001 4.342 4.340 0.001 0.000 0.198 156 Q C 1.646 177.860 176.000 0.357 0.000 0.954 156 Q CA 1.265 57.236 55.803 0.281 0.000 0.851 156 Q CB -0.509 28.346 28.738 0.196 0.000 0.928 156 Q HN 0.552 nan 8.270 nan 0.000 0.459 157 F N -0.334 119.744 119.950 0.213 0.000 2.202 157 F HA -0.194 4.333 4.527 0.001 0.000 0.301 157 F C 1.029 177.100 175.800 0.452 0.000 1.082 157 F CA 1.212 59.379 58.000 0.278 0.000 1.313 157 F CB -0.262 38.904 39.000 0.277 0.000 1.024 157 F HN 0.142 nan 8.300 nan 0.000 0.495 158 Y N 0.248 120.697 120.300 0.247 0.000 2.578 158 Y HA 0.063 4.613 4.550 0.001 0.000 0.297 158 Y C 2.173 178.257 175.900 0.307 0.000 1.176 158 Y CA 0.247 58.508 58.100 0.268 0.000 1.315 158 Y CB -0.562 38.077 38.460 0.299 0.000 1.031 158 Y HN 0.060 nan 8.280 nan 0.000 0.524 159 R N -0.573 120.143 120.500 0.359 0.000 2.142 159 R HA 0.018 4.358 4.340 0.001 0.000 0.204 159 R C 1.401 177.683 176.300 -0.030 0.000 1.059 159 R CA 0.700 56.879 56.100 0.131 0.000 1.055 159 R CB -0.311 30.021 30.300 0.052 0.000 0.976 159 R HN 0.252 nan 8.270 nan 0.000 0.483 160 D N 0.967 121.375 120.400 0.014 0.000 2.123 160 D HA -0.114 4.526 4.640 0.001 0.000 0.196 160 D C 2.008 178.212 176.300 -0.160 0.000 0.992 160 D CA 1.005 54.998 54.000 -0.011 0.000 0.833 160 D CB -0.132 40.747 40.800 0.131 0.000 0.954 160 D HN -0.066 nan 8.370 nan 0.000 0.455 161 V N 2.130 121.809 119.914 -0.392 0.000 2.261 161 V HA -0.153 3.967 4.120 0.001 0.000 0.246 161 V C -0.613 175.090 176.094 -0.651 0.000 1.047 161 V CA 1.876 63.838 62.300 -0.564 0.000 1.015 161 V CB -1.479 29.835 31.823 -0.849 0.000 0.642 161 V HN 0.224 nan 8.190 nan 0.000 0.446 162 P HA -0.027 nan 4.420 nan 0.000 0.225 162 P C 1.288 178.492 177.300 -0.161 0.000 1.156 162 P CA 1.720 64.353 63.100 -0.778 0.000 0.787 162 P CB 0.107 31.203 31.700 -1.008 0.000 0.802 163 A N -0.416 122.343 122.820 -0.103 0.000 2.123 163 A HA 0.275 4.595 4.320 0.001 0.000 0.214 163 A C 1.984 179.624 177.584 0.094 0.000 1.152 163 A CA 1.385 53.468 52.037 0.075 0.000 0.728 163 A CB -1.031 17.981 19.000 0.020 0.000 0.814 163 A HN 0.321 nan 8.150 nan 0.000 0.464 164 G N -0.526 108.273 108.800 -0.001 0.000 2.583 164 G HA2 0.268 4.228 3.960 0.001 0.000 0.214 164 G HA3 0.268 4.228 3.960 0.001 0.000 0.214 164 G C -0.838 174.060 174.900 -0.003 0.000 2.072 164 G CA 0.633 45.746 45.100 0.021 0.000 0.745 164 G HN 0.227 nan 8.290 nan 0.000 0.762 165 P HA -0.003 nan 4.420 nan 0.000 0.220 165 P C 1.616 178.851 177.300 -0.110 0.000 1.152 165 P CA 0.610 63.681 63.100 -0.049 0.000 0.812 165 P CB 0.061 31.742 31.700 -0.030 0.000 0.792 166 F N 0.351 120.095 119.950 -0.344 0.000 2.091 166 F HA -0.196 4.331 4.527 0.001 0.000 0.299 166 F C 1.679 177.134 175.800 -0.575 0.000 1.103 166 F CA 1.859 59.568 58.000 -0.486 0.000 1.228 166 F CB -0.586 37.932 39.000 -0.803 0.000 0.984 166 F HN -0.188 nan 8.300 nan 0.000 0.477 167 Y N -0.567 119.621 120.300 -0.188 0.000 2.507 167 Y HA 0.344 4.894 4.550 0.001 0.000 0.254 167 Y C 1.572 177.229 175.900 -0.406 0.000 1.171 167 Y CA 0.013 57.846 58.100 -0.445 0.000 1.238 167 Y CB 0.224 38.043 38.460 -1.069 0.000 1.148 167 Y HN 0.144 nan 8.280 nan 0.000 0.525 168 G N -0.313 108.420 108.800 -0.112 0.000 2.153 168 G HA2 -0.378 3.582 3.960 0.001 0.000 0.252 168 G HA3 -0.378 3.582 3.960 0.001 0.000 0.252 168 G C 0.730 175.710 174.900 0.133 0.000 0.994 168 G CA 0.451 45.558 45.100 0.012 0.000 0.698 168 G HN 0.627 nan 8.290 nan 0.000 0.521 169 Y N 0.673 121.021 120.300 0.080 0.000 2.574 169 Y HA -0.129 4.421 4.550 0.001 0.000 0.294 169 Y C 2.472 178.387 175.900 0.025 0.000 1.142 169 Y CA 0.832 58.958 58.100 0.044 0.000 1.314 169 Y CB 0.040 38.523 38.460 0.039 0.000 0.991 169 Y HN 0.539 nan 8.280 nan 0.000 0.555 170 N N -0.018 118.783 118.700 0.168 0.000 2.398 170 N HA -0.054 4.686 4.740 0.001 0.000 0.188 170 N C 0.108 175.666 175.510 0.080 0.000 1.122 170 N CA 0.204 53.314 53.050 0.101 0.000 0.866 170 N CB -0.109 38.421 38.487 0.072 0.000 0.970 170 N HN -0.056 nan 8.380 nan 0.000 0.462 171 R N 1.980 122.535 120.500 0.091 0.000 2.539 171 R HA 0.315 4.655 4.340 0.001 0.000 0.275 171 R C -2.126 174.211 176.300 0.062 0.000 1.077 171 R CA -2.108 54.035 56.100 0.072 0.000 1.097 171 R CB -0.482 29.864 30.300 0.078 0.000 1.018 171 R HN 0.232 nan 8.270 nan 0.000 0.483 172 P HA -0.002 nan 4.420 nan 0.000 0.264 172 P C 0.481 177.803 177.300 0.036 0.000 1.193 172 P CA 0.501 63.623 63.100 0.037 0.000 0.763 172 P CB 0.515 32.233 31.700 0.030 0.000 0.810 173 G N 1.773 110.589 108.800 0.026 0.000 2.179 173 G HA2 -0.214 3.747 3.960 0.001 0.000 0.260 173 G HA3 -0.214 3.747 3.960 0.001 0.000 0.260 173 G C -0.018 174.895 174.900 0.021 0.000 0.977 173 G CA 0.009 45.122 45.100 0.020 0.000 0.641 173 G HN 0.554 nan 8.290 nan 0.000 0.533 174 V N 3.062 122.998 119.914 0.037 0.000 2.406 174 V HA 0.483 4.603 4.120 0.001 0.000 0.272 174 V C 0.513 176.600 176.094 -0.012 0.000 1.043 174 V CA -0.607 61.720 62.300 0.046 0.000 0.915 174 V CB 1.601 33.498 31.823 0.122 0.000 0.988 174 V HN 0.486 nan 8.190 nan 0.000 0.466 175 E N 4.997 125.153 120.200 -0.073 0.000 2.259 175 E HA 0.536 4.886 4.350 0.001 0.000 0.281 175 E C -0.081 176.276 176.600 -0.405 0.000 1.037 175 E CA -0.422 55.875 56.400 -0.172 0.000 0.854 175 E CB 1.721 31.338 29.700 -0.140 0.000 1.051 175 E HN 0.589 nan 8.360 nan 0.000 0.409 176 A N 2.943 125.433 122.820 -0.550 0.000 2.287 176 A HA 0.383 4.704 4.320 0.001 0.000 0.273 176 A C 0.032 177.153 177.584 -0.772 0.000 1.091 176 A CA -0.400 50.939 52.037 -1.164 0.000 0.817 176 A CB 0.773 19.343 19.000 -0.717 0.000 1.069 176 A HN 0.637 nan 8.150 nan 0.000 0.492 177 S N -0.588 114.625 115.700 -0.810 0.000 2.530 177 S HA 0.337 4.808 4.470 0.001 0.000 0.322 177 S C 0.639 175.128 174.600 -0.186 0.000 1.085 177 S CA -0.381 57.618 58.200 -0.335 0.000 1.096 177 S CB 1.140 64.212 63.200 -0.213 0.000 0.988 177 S HN 0.712 nan 8.310 nan 0.000 0.466 178 E N 4.615 124.728 120.200 -0.146 0.000 2.150 178 E HA 0.026 4.376 4.350 0.001 0.000 0.193 178 E C 1.823 178.388 176.600 -0.058 0.000 0.985 178 E CA 1.966 58.310 56.400 -0.094 0.000 0.814 178 E CB -0.709 28.934 29.700 -0.096 0.000 0.752 178 E HN 0.827 nan 8.360 nan 0.000 0.466 179 G N 0.641 109.403 108.800 -0.062 0.000 2.402 179 G HA2 -0.202 3.758 3.960 0.001 0.000 0.216 179 G HA3 -0.202 3.758 3.960 0.001 0.000 0.216 179 G C 1.713 176.601 174.900 -0.019 0.000 1.162 179 G CA 0.875 45.953 45.100 -0.037 0.000 0.777 179 G HN 0.337 nan 8.290 nan 0.000 0.539 180 I N 0.371 120.913 120.570 -0.047 0.000 2.315 180 I HA -0.077 4.093 4.170 0.001 0.000 0.248 180 I C 2.610 178.746 176.117 0.033 0.000 1.117 180 I CA 0.633 61.889 61.300 -0.073 0.000 1.404 180 I CB -0.127 37.739 38.000 -0.223 0.000 1.071 180 I HN 0.152 nan 8.210 nan 0.000 0.419 181 I N 0.597 121.212 120.570 0.076 0.000 2.202 181 I HA -0.197 3.973 4.170 0.001 0.000 0.242 181 I C 2.646 178.862 176.117 0.164 0.000 1.091 181 I CA 1.633 63.008 61.300 0.126 0.000 1.368 181 I CB -0.781 37.264 38.000 0.076 0.000 1.058 181 I HN 0.234 nan 8.210 nan 0.000 0.410 182 G N 0.361 109.221 108.800 0.100 0.000 2.408 182 G HA2 -0.293 3.667 3.960 0.001 0.000 0.217 182 G HA3 -0.293 3.667 3.960 0.001 0.000 0.217 182 G C 1.422 176.481 174.900 0.264 0.000 1.150 182 G CA 0.895 46.081 45.100 0.144 0.000 0.776 182 G HN 0.299 nan 8.290 nan 0.000 0.542 183 N N -0.627 118.176 118.700 0.171 0.000 2.244 183 N HA -0.088 4.652 4.740 0.001 0.000 0.183 183 N C 1.684 177.275 175.510 0.136 0.000 1.016 183 N CA 0.973 54.099 53.050 0.126 0.000 0.866 183 N CB -0.328 38.190 38.487 0.051 0.000 0.980 183 N HN 0.576 nan 8.380 nan 0.000 0.430 184 W N -0.382 120.903 121.300 -0.025 0.000 2.378 184 W HA -0.095 4.565 4.660 0.001 0.000 0.313 184 W C 2.050 178.491 176.519 -0.131 0.000 1.197 184 W CA 1.148 58.401 57.345 -0.152 0.000 1.304 184 W CB -0.670 28.687 29.460 -0.173 0.000 1.148 184 W HN 0.225 nan 8.180 nan 0.000 0.494 185 W N 1.696 123.193 121.300 0.327 0.000 2.335 185 W HA -0.265 4.395 4.660 0.001 0.000 0.311 185 W C 2.727 179.308 176.519 0.104 0.000 1.213 185 W CA 2.904 60.409 57.345 0.266 0.000 1.274 185 W CB -0.741 28.837 29.460 0.196 0.000 1.148 185 W HN -0.157 nan 8.180 nan 0.000 0.498 186 R N 0.220 120.865 120.500 0.242 0.000 2.083 186 R HA -0.243 4.097 4.340 0.001 0.000 0.237 186 R C 2.257 178.427 176.300 -0.216 0.000 1.137 186 R CA 2.338 58.423 56.100 -0.026 0.000 0.951 186 R CB -0.709 29.673 30.300 0.137 0.000 0.851 186 R HN 0.345 nan 8.270 nan 0.000 0.434 187 Q N -0.956 118.708 119.800 -0.228 0.000 2.124 187 Q HA -0.093 4.248 4.340 0.001 0.000 0.202 187 Q C 2.053 177.818 176.000 -0.392 0.000 0.977 187 Q CA 1.377 56.983 55.803 -0.328 0.000 0.850 187 Q CB -0.116 28.369 28.738 -0.422 0.000 0.901 187 Q HN 0.571 nan 8.270 nan 0.000 0.429 188 G N 0.504 109.003 108.800 -0.502 0.000 2.394 188 G HA2 -0.197 3.763 3.960 0.001 0.000 0.215 188 G HA3 -0.197 3.763 3.960 0.001 0.000 0.215 188 G C 1.353 176.235 174.900 -0.030 0.000 1.165 188 G CA 0.457 45.288 45.100 -0.448 0.000 0.784 188 G HN 0.133 nan 8.290 nan 0.000 0.535 189 M N 1.238 120.683 119.600 -0.259 0.000 2.296 189 M HA 0.083 4.564 4.480 0.001 0.000 0.265 189 M C 2.565 178.722 176.300 -0.238 0.000 1.064 189 M CA 0.537 55.637 55.300 -0.334 0.000 1.109 189 M CB -0.926 31.220 32.600 -0.756 0.000 1.396 189 M HN 0.561 nan 8.290 nan 0.000 0.430 190 I N -2.497 117.943 120.570 -0.218 0.000 3.111 190 I HA 0.207 4.378 4.170 0.001 0.000 0.272 190 I C 1.132 177.159 176.117 -0.151 0.000 1.268 190 I CA -0.040 61.160 61.300 -0.167 0.000 1.467 190 I CB -0.875 37.031 38.000 -0.157 0.000 1.087 190 I HN 0.052 nan 8.210 nan 0.000 0.467 191 G N 0.918 109.623 108.800 -0.158 0.000 2.547 191 G HA2 0.303 4.263 3.960 0.001 0.000 0.291 191 G HA3 0.303 4.263 3.960 0.001 0.000 0.291 191 G C -0.536 174.100 174.900 -0.441 0.000 1.211 191 G CA -0.287 44.651 45.100 -0.270 0.000 0.950 191 G HN 0.247 nan 8.290 nan 0.000 0.504 192 S N -0.555 114.817 115.700 -0.547 0.000 2.505 192 S HA 0.395 4.865 4.470 0.001 0.000 0.276 192 S C 1.572 175.855 174.600 -0.529 0.000 1.274 192 S CA 0.205 58.161 58.200 -0.407 0.000 1.053 192 S CB 0.964 64.035 63.200 -0.214 0.000 0.919 192 S HN 1.034 nan 8.310 nan 0.000 0.490 193 A N 5.840 128.512 122.820 -0.247 0.000 1.933 193 A HA -0.063 4.257 4.320 0.001 0.000 0.218 193 A C 2.239 179.842 177.584 0.030 0.000 1.175 193 A CA 1.244 53.233 52.037 -0.080 0.000 0.628 193 A CB -0.524 18.454 19.000 -0.035 0.000 0.814 193 A HN 0.776 nan 8.150 nan 0.000 0.444 194 K N 0.123 120.514 120.400 -0.014 0.000 2.062 194 K HA 0.005 4.325 4.320 0.001 0.000 0.205 194 K C 2.175 178.776 176.600 0.003 0.000 1.051 194 K CA 1.394 57.718 56.287 0.062 0.000 0.941 194 K CB -0.599 31.961 32.500 0.101 0.000 0.719 194 K HN 0.343 nan 8.250 nan 0.000 0.440 195 A N 0.506 123.172 122.820 -0.256 0.000 1.902 195 A HA -0.183 4.138 4.320 0.001 0.000 0.217 195 A C 1.962 179.531 177.584 -0.024 0.000 1.181 195 A CA 1.634 53.288 52.037 -0.637 0.000 0.623 195 A CB -0.828 17.855 19.000 -0.527 0.000 0.818 195 A HN 0.550 nan 8.150 nan 0.000 0.443 196 H N -3.606 115.498 119.070 0.057 0.000 2.395 196 H HA -0.113 4.444 4.556 0.001 0.000 0.299 196 H C 2.039 177.771 175.328 0.673 0.000 1.070 196 H CA 1.375 57.663 56.048 0.401 0.000 1.356 196 H CB -0.146 29.751 29.762 0.225 0.000 1.401 196 H HN 0.663 nan 8.280 nan 0.000 0.524 197 Y N 2.119 122.686 120.300 0.445 0.000 2.097 197 Y HA -0.256 4.295 4.550 0.001 0.000 0.282 197 Y C 1.780 177.830 175.900 0.249 0.000 1.152 197 Y CA 1.723 60.024 58.100 0.336 0.000 1.136 197 Y CB -0.120 38.466 38.460 0.210 0.000 0.975 197 Y HN 0.130 nan 8.280 nan 0.000 0.498 198 D N -0.568 120.061 120.400 0.382 0.000 2.183 198 D HA -0.089 4.551 4.640 0.001 0.000 0.203 198 D C 2.338 178.763 176.300 0.208 0.000 0.969 198 D CA 1.305 55.453 54.000 0.247 0.000 0.842 198 D CB -0.899 40.076 40.800 0.292 0.000 0.957 198 D HN 0.535 nan 8.370 nan 0.000 0.484 199 G N 0.826 109.858 108.800 0.386 0.000 2.462 199 G HA2 -0.230 3.731 3.960 0.001 0.000 0.220 199 G HA3 -0.230 3.731 3.960 0.001 0.000 0.220 199 G C 1.722 176.698 174.900 0.126 0.000 1.121 199 G CA 0.275 45.695 45.100 0.534 0.000 0.758 199 G HN 0.284 nan 8.290 nan 0.000 0.559 200 I N 0.178 120.626 120.570 -0.204 0.000 2.315 200 I HA -0.142 4.028 4.170 0.001 0.000 0.248 200 I C 2.688 178.242 176.117 -0.938 0.000 1.117 200 I CA 0.443 61.176 61.300 -0.945 0.000 1.404 200 I CB -0.114 37.572 38.000 -0.523 0.000 1.071 200 I HN 0.038 nan 8.210 nan 0.000 0.419 201 V N 0.901 120.550 119.914 -0.443 0.000 2.358 201 V HA -0.255 3.865 4.120 0.001 0.000 0.246 201 V C 2.703 178.630 176.094 -0.279 0.000 1.047 201 V CA 1.852 63.945 62.300 -0.345 0.000 1.035 201 V CB -0.945 30.772 31.823 -0.177 0.000 0.658 201 V HN 0.477 nan 8.190 nan 0.000 0.452 202 A N 0.934 123.682 122.820 -0.120 0.000 1.883 202 A HA -0.227 4.093 4.320 0.001 0.000 0.217 202 A C 2.063 179.727 177.584 0.132 0.000 1.186 202 A CA 2.288 54.349 52.037 0.039 0.000 0.624 202 A CB -0.686 18.455 19.000 0.235 0.000 0.822 202 A HN 0.711 nan 8.150 nan 0.000 0.444 203 F N 0.859 120.859 119.950 0.084 0.000 2.416 203 F HA 0.075 4.603 4.527 0.001 0.000 0.296 203 F C 2.115 177.882 175.800 -0.056 0.000 1.099 203 F CA 1.277 59.328 58.000 0.084 0.000 1.427 203 F CB -0.891 38.144 39.000 0.058 0.000 1.079 203 F HN 0.198 nan 8.300 nan 0.000 0.536 204 S N -0.666 114.762 115.700 -0.455 0.000 2.486 204 S HA 0.087 4.557 4.470 0.001 0.000 0.220 204 S C 1.346 175.653 174.600 -0.488 0.000 1.011 204 S CA 0.177 57.977 58.200 -0.667 0.000 0.921 204 S CB -0.440 61.603 63.200 -1.928 0.000 0.785 204 S HN 0.589 nan 8.310 nan 0.000 0.517 205 Q N 1.074 120.659 119.800 -0.359 0.000 2.155 205 Q HA 0.328 4.668 4.340 0.001 0.000 0.220 205 Q C -0.854 175.031 176.000 -0.193 0.000 0.819 205 Q CA -0.099 55.559 55.803 -0.240 0.000 1.032 205 Q CB 1.305 29.906 28.738 -0.229 0.000 1.151 205 Q HN 0.314 nan 8.270 nan 0.000 0.487 206 T N 0.925 115.356 114.554 -0.204 0.000 2.767 206 T HA 0.157 4.507 4.350 0.001 0.000 0.284 206 T C -0.767 173.628 174.700 -0.508 0.000 0.973 206 T CA -0.552 61.318 62.100 -0.384 0.000 0.996 206 T CB 1.163 69.718 68.868 -0.522 0.000 0.927 206 T HN -0.010 nan 8.240 nan 0.000 0.456 207 D N 1.936 122.076 120.400 -0.434 0.000 2.313 207 D HA 0.223 4.863 4.640 0.001 0.000 0.239 207 D C -0.240 175.829 176.300 -0.385 0.000 1.142 207 D CA -0.697 53.135 54.000 -0.280 0.000 0.847 207 D CB 0.488 41.199 40.800 -0.147 0.000 1.082 207 D HN 0.414 nan 8.370 nan 0.000 0.480 208 F N 1.552 121.496 119.950 -0.010 0.000 2.664 208 F HA 0.077 4.605 4.527 0.001 0.000 0.303 208 F C 2.287 178.078 175.800 -0.016 0.000 1.092 208 F CA -0.218 57.777 58.000 -0.009 0.000 1.305 208 F CB 0.223 39.224 39.000 0.002 0.000 1.054 208 F HN 0.276 nan 8.300 nan 0.000 0.565 209 T N -0.215 114.401 114.554 0.103 0.000 2.665 209 T HA -0.291 4.060 4.350 0.001 0.000 0.268 209 T C 1.971 176.694 174.700 0.037 0.000 1.035 209 T CA 1.967 64.101 62.100 0.058 0.000 1.151 209 T CB -0.208 68.672 68.868 0.020 0.000 0.862 209 T HN 0.422 nan 8.240 nan 0.000 0.438 210 E N 0.617 120.826 120.200 0.015 0.000 2.085 210 E HA -0.214 4.136 4.350 0.001 0.000 0.194 210 E C 1.742 178.351 176.600 0.014 0.000 0.994 210 E CA 1.441 57.842 56.400 0.001 0.000 0.801 210 E CB -0.055 29.632 29.700 -0.021 0.000 0.743 210 E HN 0.420 nan 8.360 nan 0.000 0.453 211 D N 0.675 121.101 120.400 0.045 0.000 2.097 211 D HA -0.171 4.469 4.640 0.001 0.000 0.195 211 D C 2.212 178.536 176.300 0.041 0.000 0.989 211 D CA 0.875 54.907 54.000 0.053 0.000 0.827 211 D CB -0.359 40.518 40.800 0.128 0.000 0.966 211 D HN 0.283 nan 8.370 nan 0.000 0.456 212 L N 0.591 121.848 121.223 0.058 0.000 2.012 212 L HA -0.174 4.166 4.340 0.001 0.000 0.210 212 L C 2.331 179.209 176.870 0.013 0.000 1.073 212 L CA 1.270 56.129 54.840 0.031 0.000 0.748 212 L CB -0.372 41.709 42.059 0.037 0.000 0.891 212 L HN -0.027 nan 8.230 nan 0.000 0.431 213 K N -0.153 120.253 120.400 0.011 0.000 2.280 213 K HA -0.088 4.233 4.320 0.001 0.000 0.202 213 K C 1.864 178.461 176.600 -0.004 0.000 1.047 213 K CA 1.048 57.336 56.287 0.002 0.000 0.942 213 K CB -0.248 32.251 32.500 -0.001 0.000 0.739 213 K HN 0.410 nan 8.250 nan 0.000 0.457 214 G N 0.589 109.386 108.800 -0.005 0.000 2.986 214 G HA2 0.087 4.047 3.960 0.001 0.000 0.213 214 G HA3 0.087 4.047 3.960 0.001 0.000 0.213 214 G C 0.461 175.352 174.900 -0.015 0.000 1.156 214 G CA -0.340 44.752 45.100 -0.014 0.000 0.763 214 G HN 0.066 nan 8.290 nan 0.000 0.547 215 I N 1.475 122.039 120.570 -0.010 0.000 2.363 215 I HA 0.111 4.281 4.170 0.001 0.000 0.292 215 I C 0.952 177.068 176.117 -0.001 0.000 1.075 215 I CA -0.298 60.996 61.300 -0.010 0.000 1.333 215 I CB 1.637 39.633 38.000 -0.007 0.000 1.415 215 I HN 0.011 nan 8.210 nan 0.000 0.502 216 Q N 3.973 123.772 119.800 -0.001 0.000 2.408 216 Q HA 0.081 4.421 4.340 0.001 0.000 0.205 216 Q C 0.294 176.305 176.000 0.017 0.000 0.919 216 Q CA 0.279 56.085 55.803 0.006 0.000 0.932 216 Q CB 0.248 28.987 28.738 0.000 0.000 1.058 216 Q HN 0.654 nan 8.270 nan 0.000 0.517 217 Q N 1.112 120.925 119.800 0.020 0.000 2.454 217 Q HA 0.133 4.473 4.340 0.001 0.000 0.247 217 Q C -2.279 173.761 176.000 0.067 0.000 1.028 217 Q CA -1.269 54.556 55.803 0.037 0.000 0.910 217 Q CB -0.065 28.696 28.738 0.038 0.000 1.276 217 Q HN -0.035 nan 8.270 nan 0.000 0.489 218 P HA 0.063 nan 4.420 nan 0.000 0.271 218 P C -1.273 176.198 177.300 0.286 0.000 1.220 218 P CA 0.109 63.314 63.100 0.175 0.000 0.768 218 P CB 0.676 32.463 31.700 0.144 0.000 0.848 219 V N 4.854 124.904 119.914 0.226 0.000 2.709 219 V HA 0.340 4.460 4.120 0.001 0.000 0.308 219 V C -0.523 175.487 176.094 -0.140 0.000 1.062 219 V CA -0.752 61.611 62.300 0.106 0.000 0.901 219 V CB 2.421 34.259 31.823 0.025 0.000 1.003 219 V HN 0.416 nan 8.190 nan 0.000 0.425 220 L N 5.674 126.589 121.223 -0.513 0.000 2.296 220 L HA 0.668 5.008 4.340 0.001 0.000 0.286 220 L C -0.713 175.973 176.870 -0.308 0.000 1.023 220 L CA -0.261 54.162 54.840 -0.694 0.000 0.812 220 L CB 1.858 43.008 42.059 -1.516 0.000 1.223 220 L HN 0.492 nan 8.230 nan 0.000 0.421 221 V N 6.675 126.490 119.914 -0.165 0.000 2.328 221 V HA 0.399 4.520 4.120 0.001 0.000 0.278 221 V C 0.416 176.535 176.094 0.042 0.000 1.021 221 V CA -0.364 61.909 62.300 -0.044 0.000 0.838 221 V CB 1.281 33.090 31.823 -0.023 0.000 0.999 221 V HN 0.763 nan 8.190 nan 0.000 0.447 222 M N 4.568 124.226 119.600 0.096 0.000 2.238 222 M HA 0.551 5.032 4.480 0.001 0.000 0.350 222 M C -0.710 175.751 176.300 0.270 0.000 1.138 222 M CA -0.184 55.256 55.300 0.234 0.000 1.040 222 M CB 1.110 33.824 32.600 0.190 0.000 1.639 222 M HN 0.716 nan 8.290 nan 0.000 0.451 223 H N 0.652 119.917 119.070 0.324 0.000 3.087 223 H HA 0.448 5.004 4.556 0.001 0.000 0.348 223 H C -0.483 175.063 175.328 0.363 0.000 1.092 223 H CA -0.468 55.774 56.048 0.322 0.000 1.285 223 H CB 1.580 31.542 29.762 0.334 0.000 1.875 223 H HN 0.841 nan 8.280 nan 0.000 0.512 224 G N 1.289 110.300 108.800 0.352 0.000 2.415 224 G HA2 0.139 4.099 3.960 0.001 0.000 0.269 224 G HA3 0.139 4.099 3.960 0.001 0.000 0.269 224 G C 0.317 175.296 174.900 0.133 0.000 1.209 224 G CA -0.325 44.920 45.100 0.242 0.000 0.835 224 G HN 0.828 nan 8.290 nan 0.000 0.534 225 D N -0.004 120.274 120.400 -0.202 0.000 2.336 225 D HA -0.016 4.624 4.640 0.001 0.000 0.229 225 D C 0.591 176.819 176.300 -0.120 0.000 1.061 225 D CA 0.055 53.776 54.000 -0.466 0.000 0.875 225 D CB 0.721 41.078 40.800 -0.739 0.000 0.904 225 D HN 0.287 nan 8.370 nan 0.000 0.525 226 D N 0.140 120.545 120.400 0.009 0.000 2.696 226 D HA 0.017 4.658 4.640 0.001 0.000 0.269 226 D C -0.832 175.510 176.300 0.070 0.000 1.319 226 D CA -0.492 53.533 54.000 0.041 0.000 0.826 226 D CB -0.182 40.645 40.800 0.046 0.000 1.086 226 D HN -0.042 nan 8.370 nan 0.000 0.481 227 D N 0.967 121.438 120.400 0.119 0.000 2.346 227 D HA 0.008 4.648 4.640 0.001 0.000 0.260 227 D C 0.696 177.029 176.300 0.054 0.000 1.252 227 D CA 0.291 54.358 54.000 0.112 0.000 0.895 227 D CB 0.984 41.932 40.800 0.247 0.000 1.097 227 D HN 0.292 nan 8.370 nan 0.000 0.489 228 Q N 2.997 122.787 119.800 -0.017 0.000 2.403 228 Q HA 0.040 4.380 4.340 0.001 0.000 0.203 228 Q C 1.131 177.091 176.000 -0.066 0.000 0.932 228 Q CA 0.213 56.002 55.803 -0.022 0.000 0.945 228 Q CB 0.875 29.601 28.738 -0.020 0.000 1.045 228 Q HN 0.581 nan 8.270 nan 0.000 0.511 229 I N -0.902 119.541 120.570 -0.212 0.000 2.947 229 I HA 0.058 4.228 4.170 0.001 0.000 0.263 229 I C 0.648 176.636 176.117 -0.215 0.000 1.130 229 I CA 0.634 61.730 61.300 -0.339 0.000 1.448 229 I CB 0.372 37.816 38.000 -0.926 0.000 1.222 229 I HN -0.207 nan 8.210 nan 0.000 0.453 230 V N 3.774 123.568 119.914 -0.200 0.000 2.325 230 V HA 0.313 4.433 4.120 0.001 0.000 0.280 230 V C -2.435 173.783 176.094 0.207 0.000 1.016 230 V CA -1.587 60.743 62.300 0.051 0.000 0.818 230 V CB 1.164 33.042 31.823 0.092 0.000 1.019 230 V HN 0.019 nan 8.190 nan 0.000 0.434 231 P HA -0.096 nan 4.420 nan 0.000 0.256 231 P C 0.423 177.754 177.300 0.052 0.000 1.173 231 P CA 0.534 63.706 63.100 0.121 0.000 0.768 231 P CB 0.219 31.972 31.700 0.088 0.000 0.758 232 Y N 5.476 125.729 120.300 -0.077 0.000 2.081 232 Y HA -0.314 4.236 4.550 0.001 0.000 0.280 232 Y C 1.899 177.639 175.900 -0.266 0.000 1.163 232 Y CA 1.894 59.808 58.100 -0.310 0.000 1.135 232 Y CB -0.209 38.206 38.460 -0.074 0.000 0.970 232 Y HN 0.325 nan 8.280 nan 0.000 0.498 233 E N -0.104 120.025 120.200 -0.118 0.000 2.153 233 E HA -0.209 4.142 4.350 0.001 0.000 0.194 233 E C 1.357 177.846 176.600 -0.185 0.000 0.988 233 E CA 1.380 57.669 56.400 -0.187 0.000 0.811 233 E CB -0.490 29.208 29.700 -0.003 0.000 0.746 233 E HN 0.506 nan 8.360 nan 0.000 0.466 234 N N -0.156 118.470 118.700 -0.123 0.000 2.230 234 N HA -0.019 4.721 4.740 0.001 0.000 0.202 234 N C 0.654 176.112 175.510 -0.086 0.000 1.119 234 N CA 0.479 53.484 53.050 -0.075 0.000 0.851 234 N CB 0.442 38.926 38.487 -0.005 0.000 0.990 234 N HN 0.069 nan 8.380 nan 0.000 0.497 235 S N -2.855 112.731 115.700 -0.190 0.000 3.420 235 S HA 0.326 4.796 4.470 0.001 0.000 0.173 235 S C 1.951 176.414 174.600 -0.229 0.000 0.800 235 S CA 0.247 58.354 58.200 -0.155 0.000 0.963 235 S CB -0.794 62.356 63.200 -0.083 0.000 1.236 235 S HN 0.029 nan 8.310 nan 0.000 0.827 236 G N 1.810 110.372 108.800 -0.395 0.000 2.513 236 G HA2 -0.165 3.795 3.960 0.001 0.000 0.219 236 G HA3 -0.165 3.795 3.960 0.001 0.000 0.219 236 G C 1.415 176.138 174.900 -0.295 0.000 1.160 236 G CA 1.475 46.423 45.100 -0.252 0.000 0.767 236 G HN 0.479 nan 8.290 nan 0.000 0.571 237 V N 0.982 120.597 119.914 -0.499 0.000 2.287 237 V HA -0.165 3.956 4.120 0.001 0.000 0.248 237 V C 2.919 178.889 176.094 -0.207 0.000 1.053 237 V CA 1.766 63.837 62.300 -0.383 0.000 1.027 237 V CB -0.449 31.093 31.823 -0.468 0.000 0.646 237 V HN 0.374 nan 8.190 nan 0.000 0.447 238 L N -0.582 120.532 121.223 -0.180 0.000 2.109 238 L HA -0.086 4.254 4.340 0.001 0.000 0.207 238 L C 2.614 179.441 176.870 -0.072 0.000 1.086 238 L CA 1.341 56.120 54.840 -0.103 0.000 0.760 238 L CB -0.712 41.300 42.059 -0.079 0.000 0.910 238 L HN 0.273 nan 8.230 nan 0.000 0.437 239 S N 0.414 116.069 115.700 -0.076 0.000 2.368 239 S HA -0.178 4.292 4.470 0.001 0.000 0.225 239 S C 2.251 176.824 174.600 -0.046 0.000 1.030 239 S CA 1.300 59.472 58.200 -0.046 0.000 0.999 239 S CB -0.304 62.870 63.200 -0.044 0.000 0.844 239 S HN 0.489 nan 8.310 nan 0.000 0.459 240 A N 1.640 124.423 122.820 -0.061 0.000 1.940 240 A HA -0.156 4.165 4.320 0.001 0.000 0.219 240 A C 2.039 179.600 177.584 -0.039 0.000 1.176 240 A CA 1.534 53.540 52.037 -0.051 0.000 0.631 240 A CB -0.390 18.574 19.000 -0.060 0.000 0.814 240 A HN 0.475 nan 8.150 nan 0.000 0.446 241 K N -0.593 119.781 120.400 -0.044 0.000 2.103 241 K HA 0.111 4.431 4.320 0.001 0.000 0.204 241 K C 1.753 178.340 176.600 -0.021 0.000 1.052 241 K CA 0.961 57.229 56.287 -0.032 0.000 0.945 241 K CB -0.256 32.222 32.500 -0.037 0.000 0.722 241 K HN 0.443 nan 8.250 nan 0.000 0.443 242 L N 1.062 122.273 121.223 -0.020 0.000 2.156 242 L HA -0.053 4.287 4.340 0.001 0.000 0.208 242 L C 0.782 177.648 176.870 -0.006 0.000 1.095 242 L CA 0.354 55.187 54.840 -0.010 0.000 0.770 242 L CB -0.182 41.875 42.059 -0.004 0.000 0.914 242 L HN 0.111 nan 8.230 nan 0.000 0.439 243 L N 1.997 123.215 121.223 -0.009 0.000 2.433 243 L HA 0.050 4.390 4.340 0.001 0.000 0.275 243 L C -0.857 176.013 176.870 0.001 0.000 1.128 243 L CA -1.174 53.664 54.840 -0.003 0.000 0.875 243 L CB 0.418 42.474 42.059 -0.006 0.000 1.171 243 L HN -0.093 nan 8.230 nan 0.000 0.463 244 P HA -0.177 nan 4.420 nan 0.000 0.217 244 P C 0.270 177.578 177.300 0.013 0.000 1.148 244 P CA 1.397 64.501 63.100 0.006 0.000 0.828 244 P CB 0.266 31.969 31.700 0.005 0.000 0.783 245 N N -0.299 118.414 118.700 0.022 0.000 2.541 245 N HA 0.203 4.943 4.740 0.001 0.000 0.297 245 N C 0.423 175.962 175.510 0.048 0.000 1.503 245 N CA 0.006 53.079 53.050 0.038 0.000 0.919 245 N CB 1.101 39.616 38.487 0.047 0.000 1.305 245 N HN 0.082 nan 8.380 nan 0.000 0.501 246 G N -0.268 108.546 108.800 0.023 0.000 2.434 246 G HA2 0.754 4.714 3.960 0.001 0.000 0.330 246 G HA3 0.754 4.714 3.960 0.001 0.000 0.330 246 G C -0.970 173.927 174.900 -0.005 0.000 1.155 246 G CA -0.378 44.725 45.100 0.005 0.000 0.917 246 G HN 0.175 nan 8.290 nan 0.000 0.493 247 A N 0.257 123.055 122.820 -0.036 0.000 2.486 247 A HA 0.663 4.983 4.320 0.001 0.000 0.300 247 A C -1.344 176.202 177.584 -0.062 0.000 1.048 247 A CA -0.584 51.431 52.037 -0.036 0.000 0.696 247 A CB 1.947 20.940 19.000 -0.012 0.000 1.278 247 A HN 1.077 nan 8.150 nan 0.000 0.405 248 L N 1.285 122.483 121.223 -0.042 0.000 2.307 248 L HA 0.628 4.969 4.340 0.001 0.000 0.282 248 L C -0.397 176.455 176.870 -0.029 0.000 1.051 248 L CA 0.014 54.837 54.840 -0.029 0.000 0.804 248 L CB 1.012 43.056 42.059 -0.025 0.000 1.197 248 L HN 0.521 nan 8.230 nan 0.000 0.431 249 K N 3.567 123.961 120.400 -0.009 0.000 2.483 249 K HA 0.405 4.726 4.320 0.001 0.000 0.256 249 K C -1.097 175.444 176.600 -0.098 0.000 0.961 249 K CA -0.392 55.844 56.287 -0.085 0.000 0.873 249 K CB 1.543 34.032 32.500 -0.018 0.000 1.107 249 K HN 0.676 nan 8.250 nan 0.000 0.432 250 T N 3.198 117.620 114.554 -0.220 0.000 2.837 250 T HA 0.393 4.743 4.350 0.001 0.000 0.285 250 T C -0.602 173.761 174.700 -0.561 0.000 0.984 250 T CA -0.168 61.834 62.100 -0.164 0.000 1.049 250 T CB 0.323 69.163 68.868 -0.046 0.000 0.947 250 T HN 0.203 nan 8.240 nan 0.000 0.472 251 Y N 2.388 122.562 120.300 -0.210 0.000 2.464 251 Y HA 0.320 4.870 4.550 0.001 0.000 0.326 251 Y C 0.715 176.347 175.900 -0.447 0.000 0.969 251 Y CA -1.091 56.707 58.100 -0.504 0.000 1.270 251 Y CB 0.662 38.695 38.460 -0.711 0.000 1.103 251 Y HN 0.397 nan 8.280 nan 0.000 0.491 252 K N 1.737 121.948 120.400 -0.314 0.000 2.436 252 K HA 0.239 4.560 4.320 0.001 0.000 0.282 252 K C 1.118 177.677 176.600 -0.069 0.000 1.044 252 K CA 0.935 57.108 56.287 -0.191 0.000 1.028 252 K CB 0.264 32.670 32.500 -0.156 0.000 0.919 252 K HN 1.023 nan 8.250 nan 0.000 0.474 253 G N 2.131 110.931 108.800 -0.001 0.000 2.184 253 G HA2 -0.290 3.670 3.960 0.001 0.000 0.264 253 G HA3 -0.290 3.670 3.960 0.001 0.000 0.264 253 G C -0.270 174.771 174.900 0.235 0.000 0.975 253 G CA -0.067 45.094 45.100 0.103 0.000 0.642 253 G HN 0.495 nan 8.290 nan 0.000 0.536 254 Y N 2.264 122.540 120.300 -0.039 0.000 2.397 254 Y HA 0.425 4.976 4.550 0.001 0.000 0.335 254 Y C -0.949 174.949 175.900 -0.003 0.000 1.213 254 Y CA -1.955 56.115 58.100 -0.050 0.000 1.391 254 Y CB 0.675 39.080 38.460 -0.092 0.000 1.293 254 Y HN 0.118 nan 8.280 nan 0.000 0.557 255 P HA 0.096 nan 4.420 nan 0.000 0.297 255 P C 0.196 177.481 177.300 -0.024 0.000 1.307 255 P CA -0.105 63.010 63.100 0.026 0.000 0.773 255 P CB 1.263 32.956 31.700 -0.012 0.000 1.265 256 H N -0.096 118.811 119.070 -0.273 0.000 2.357 256 H HA 0.012 4.569 4.556 0.001 0.000 0.301 256 H C 1.633 176.740 175.328 -0.368 0.000 1.082 256 H CA 2.265 58.062 56.048 -0.418 0.000 1.342 256 H CB -0.877 28.445 29.762 -0.733 0.000 1.389 256 H HN 0.525 nan 8.280 nan 0.000 0.511 257 G N 0.459 108.973 108.800 -0.476 0.000 3.474 257 G HA2 0.088 4.048 3.960 0.001 0.000 0.269 257 G HA3 0.088 4.048 3.960 0.001 0.000 0.269 257 G C 1.311 176.219 174.900 0.013 0.000 1.339 257 G CA 0.150 45.138 45.100 -0.187 0.000 1.258 257 G HN 0.575 nan 8.290 nan 0.000 0.560 258 M N -0.069 119.485 119.600 -0.075 0.000 2.279 258 M HA 0.027 4.507 4.480 0.001 0.000 0.264 258 M C -0.552 175.705 176.300 -0.071 0.000 1.062 258 M CA 1.016 56.289 55.300 -0.046 0.000 1.099 258 M CB -1.403 31.172 32.600 -0.042 0.000 1.394 258 M HN -0.006 nan 8.290 nan 0.000 0.426 259 P HA -0.052 nan 4.420 nan 0.000 0.222 259 P C 0.923 178.172 177.300 -0.086 0.000 1.147 259 P CA 1.378 64.410 63.100 -0.113 0.000 0.790 259 P CB -0.081 31.503 31.700 -0.193 0.000 0.780 260 T N -0.545 113.966 114.554 -0.072 0.000 2.953 260 T HA -0.034 4.317 4.350 0.001 0.000 0.247 260 T C 1.801 176.434 174.700 -0.111 0.000 1.029 260 T CA 1.979 64.042 62.100 -0.062 0.000 1.144 260 T CB -0.820 68.050 68.868 0.003 0.000 0.870 260 T HN 0.276 nan 8.240 nan 0.000 0.446 261 T N -0.763 113.718 114.554 -0.121 0.000 3.081 261 T HA 0.062 4.412 4.350 0.001 0.000 0.255 261 T C 0.527 174.906 174.700 -0.535 0.000 1.113 261 T CA 0.558 62.493 62.100 -0.274 0.000 1.082 261 T CB -0.256 68.471 68.868 -0.235 0.000 0.939 261 T HN 0.444 nan 8.240 nan 0.000 0.506 262 H N -0.250 118.703 119.070 -0.196 0.000 2.779 262 H HA 0.692 5.248 4.556 0.001 0.000 0.230 262 H C 1.460 176.719 175.328 -0.114 0.000 1.365 262 H CA -0.123 55.806 56.048 -0.199 0.000 1.086 262 H CB 0.345 29.853 29.762 -0.423 0.000 2.038 262 H HN 0.291 nan 8.280 nan 0.000 0.558 263 A N 0.165 122.959 122.820 -0.043 0.000 1.908 263 A HA -0.220 4.101 4.320 0.001 0.000 0.218 263 A C 1.807 179.333 177.584 -0.097 0.000 1.181 263 A CA 2.045 54.044 52.037 -0.062 0.000 0.627 263 A CB -0.089 18.876 19.000 -0.059 0.000 0.818 263 A HN 0.388 nan 8.150 nan 0.000 0.445 264 D N -0.337 120.035 120.400 -0.048 0.000 2.104 264 D HA -0.120 4.520 4.640 0.001 0.000 0.194 264 D C 2.069 178.348 176.300 -0.036 0.000 0.994 264 D CA 1.585 55.558 54.000 -0.045 0.000 0.830 264 D CB -0.493 40.325 40.800 0.028 0.000 0.959 264 D HN 0.228 nan 8.370 nan 0.000 0.452 265 V N 1.236 121.187 119.914 0.061 0.000 2.307 265 V HA -0.181 3.939 4.120 0.001 0.000 0.245 265 V C 2.419 178.554 176.094 0.068 0.000 1.045 265 V CA 0.893 63.267 62.300 0.123 0.000 1.024 265 V CB -0.217 31.769 31.823 0.272 0.000 0.651 265 V HN 0.163 nan 8.190 nan 0.000 0.449 266 I N 0.806 121.378 120.570 0.004 0.000 2.226 266 I HA -0.177 3.994 4.170 0.001 0.000 0.245 266 I C 2.306 178.393 176.117 -0.050 0.000 1.100 266 I CA 1.498 62.771 61.300 -0.045 0.000 1.374 266 I CB -1.562 36.398 38.000 -0.066 0.000 1.057 266 I HN 0.384 nan 8.210 nan 0.000 0.413 267 N N 1.333 119.890 118.700 -0.238 0.000 2.084 267 N HA -0.101 4.640 4.740 0.001 0.000 0.190 267 N C 1.968 177.181 175.510 -0.495 0.000 1.030 267 N CA 1.682 54.364 53.050 -0.614 0.000 0.849 267 N CB -0.317 37.219 38.487 -1.584 0.000 1.012 267 N HN 0.350 nan 8.380 nan 0.000 0.423 268 A N 1.365 124.005 122.820 -0.301 0.000 1.877 268 A HA -0.156 4.164 4.320 0.001 0.000 0.216 268 A C 1.787 179.426 177.584 0.092 0.000 1.186 268 A CA 1.739 53.759 52.037 -0.029 0.000 0.620 268 A CB -0.483 18.542 19.000 0.042 0.000 0.822 268 A HN 0.143 nan 8.150 nan 0.000 0.443 269 D N -0.118 120.353 120.400 0.117 0.000 2.144 269 D HA -0.072 4.568 4.640 0.001 0.000 0.200 269 D C 1.951 178.394 176.300 0.237 0.000 0.978 269 D CA 0.812 54.926 54.000 0.189 0.000 0.833 269 D CB -0.303 40.646 40.800 0.249 0.000 0.961 269 D HN 0.447 nan 8.370 nan 0.000 0.470 270 L N 0.128 121.495 121.223 0.241 0.000 2.046 270 L HA -0.158 4.182 4.340 0.001 0.000 0.208 270 L C 2.379 179.494 176.870 0.408 0.000 1.077 270 L CA 0.502 55.541 54.840 0.333 0.000 0.747 270 L CB -0.289 42.011 42.059 0.402 0.000 0.896 270 L HN 0.077 nan 8.230 nan 0.000 0.432 271 L N 0.063 121.552 121.223 0.442 0.000 2.017 271 L HA -0.156 4.184 4.340 0.001 0.000 0.208 271 L C 2.633 179.670 176.870 0.278 0.000 1.073 271 L CA 2.035 57.129 54.840 0.423 0.000 0.745 271 L CB -0.723 41.519 42.059 0.304 0.000 0.894 271 L HN 0.153 nan 8.230 nan 0.000 0.432 272 A N -0.881 122.082 122.820 0.238 0.000 1.883 272 A HA -0.285 4.036 4.320 0.001 0.000 0.217 272 A C 2.278 179.979 177.584 0.195 0.000 1.186 272 A CA 2.021 54.174 52.037 0.194 0.000 0.624 272 A CB -1.223 17.884 19.000 0.178 0.000 0.822 272 A HN 0.569 nan 8.150 nan 0.000 0.444 273 F N 0.645 120.659 119.950 0.106 0.000 2.113 273 F HA -0.113 4.415 4.527 0.001 0.000 0.297 273 F C 1.960 177.800 175.800 0.067 0.000 1.103 273 F CA 1.533 59.580 58.000 0.077 0.000 1.248 273 F CB -0.332 38.709 39.000 0.068 0.000 0.999 273 F HN 0.176 nan 8.300 nan 0.000 0.475 274 I N 1.038 121.550 120.570 -0.097 0.000 2.264 274 I HA -0.309 3.861 4.170 0.001 0.000 0.248 274 I C 2.301 178.338 176.117 -0.132 0.000 1.111 274 I CA 1.878 63.050 61.300 -0.212 0.000 1.382 274 I CB -0.509 37.446 38.000 -0.076 0.000 1.060 274 I HN 0.233 nan 8.210 nan 0.000 0.418 275 R N 0.965 121.469 120.500 0.006 0.000 2.317 275 R HA 0.119 4.459 4.340 0.001 0.000 0.208 275 R C 1.076 177.368 176.300 -0.014 0.000 0.914 275 R CA 0.123 56.250 56.100 0.045 0.000 1.060 275 R CB -0.304 30.077 30.300 0.134 0.000 1.015 275 R HN 0.291 nan 8.270 nan 0.000 0.498 276 S N 0.000 115.649 115.700 -0.085 0.000 2.498 276 S HA 0.000 4.470 4.470 0.001 0.000 0.327 276 S CA 0.000 58.162 58.200 -0.063 0.000 1.107 276 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517