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 3b7m_1_C DATA FIRST_RESID 1 DATA SEQUENCE STVELcGQWD TRTVAGGRYT VSNNVWGAET AQcIEVGLET GNFTITRAEH DATA SEQUENCE DNGNNVAAYP NIQFAIPQPR RVQELSDVRT SWTLTPITTG RWNAAYDIFF DATA SEQUENCE AANPNHVTYS GDAELMIWLN KNGDVMPIGS RVATVELAGA TWEVWYADNG DATA SEQUENCE AMNVISYVRT TPTTSVTELD LKAFIDDAVA RGYIRPEWYL LSVQTGFELF DATA SEQUENCE TGGAGLRSAD FSVTVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.034 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.218 63.200 0.031 0.000 0.593 2 T N -0.505 114.067 114.554 0.031 0.000 2.863 2 T HA 0.839 5.191 4.350 0.004 0.000 0.285 2 T C -0.209 174.508 174.700 0.028 0.000 1.009 2 T CA -0.521 61.600 62.100 0.036 0.000 0.989 2 T CB 1.671 70.561 68.868 0.037 0.000 1.004 2 T HN 1.273 nan 8.240 nan 0.000 0.455 3 V N 0.263 120.195 119.914 0.029 0.000 2.715 3 V HA 0.717 4.840 4.120 0.004 0.000 0.310 3 V C -0.275 175.828 176.094 0.014 0.000 1.054 3 V CA -1.084 61.227 62.300 0.018 0.000 0.928 3 V CB 1.617 33.450 31.823 0.016 0.000 1.007 3 V HN 1.120 nan 8.190 nan 0.000 0.437 4 E N 2.919 123.122 120.200 0.004 0.000 2.134 4 E HA 0.539 4.891 4.350 0.004 0.000 0.278 4 E C -1.310 175.282 176.600 -0.014 0.000 0.959 4 E CA -0.655 55.742 56.400 -0.004 0.000 0.783 4 E CB 1.369 31.065 29.700 -0.007 0.000 1.095 4 E HN 0.772 nan 8.360 nan 0.000 0.399 5 L N 4.973 126.182 121.223 -0.024 0.000 2.272 5 L HA 0.339 4.681 4.340 0.004 0.000 0.289 5 L C 0.098 176.941 176.870 -0.045 0.000 1.032 5 L CA -0.767 54.052 54.840 -0.035 0.000 0.810 5 L CB 1.215 43.246 42.059 -0.047 0.000 1.205 5 L HN 0.768 nan 8.230 nan 0.000 0.422 6 c N 1.381 119.953 118.600 -0.047 0.000 3.392 6 c HA 0.223 4.795 4.570 0.004 0.000 0.301 6 c C 1.428 175.471 174.090 -0.078 0.000 1.354 6 c CA -0.557 55.737 56.329 -0.060 0.000 1.732 6 c CB 0.232 42.708 42.510 -0.056 0.000 2.269 6 c HN 0.940 nan 8.230 nan 0.000 0.673 7 G N 0.362 109.118 108.800 -0.073 0.000 2.442 7 G HA2 0.264 4.226 3.960 0.004 0.000 0.249 7 G HA3 0.264 4.226 3.960 0.004 0.000 0.249 7 G C 0.696 175.510 174.900 -0.144 0.000 1.263 7 G CA 0.075 45.113 45.100 -0.103 0.000 0.846 7 G HN 0.524 nan 8.290 nan 0.000 0.555 8 Q N 1.057 120.686 119.800 -0.286 0.000 2.118 8 Q HA -0.150 4.193 4.340 0.004 0.000 0.211 8 Q C 0.726 176.549 176.000 -0.295 0.000 0.998 8 Q CA 1.945 57.475 55.803 -0.455 0.000 0.872 8 Q CB -0.047 28.109 28.738 -0.970 0.000 0.925 8 Q HN 0.741 nan 8.270 nan 0.000 0.414 9 W N 1.303 122.593 121.300 -0.017 0.000 2.926 9 W HA 0.311 4.973 4.660 0.004 0.000 0.419 9 W C -0.811 175.689 176.519 -0.032 0.000 0.993 9 W CA -1.019 56.312 57.345 -0.023 0.000 2.025 9 W CB -0.137 29.309 29.460 -0.024 0.000 1.152 9 W HN 0.061 nan 8.180 nan 0.000 0.659 10 D N 0.929 121.391 120.400 0.104 0.000 2.443 10 D HA 0.166 4.808 4.640 0.004 0.000 0.239 10 D C 0.463 176.778 176.300 0.025 0.000 1.136 10 D CA 1.214 55.242 54.000 0.047 0.000 0.879 10 D CB 1.543 42.342 40.800 -0.001 0.000 1.195 10 D HN -0.253 nan 8.370 nan 0.000 0.443 11 T N 1.885 116.450 114.554 0.018 0.000 2.916 11 T HA 0.558 4.911 4.350 0.004 0.000 0.305 11 T C -1.236 173.465 174.700 0.002 0.000 1.119 11 T CA -0.840 61.259 62.100 -0.002 0.000 1.008 11 T CB 0.994 69.867 68.868 0.008 0.000 1.129 11 T HN 0.111 nan 8.240 nan 0.000 0.480 12 R N 2.189 122.688 120.500 -0.002 0.000 2.628 12 R HA 0.485 4.828 4.340 0.004 0.000 0.288 12 R C -0.632 175.689 176.300 0.035 0.000 0.980 12 R CA -0.657 55.452 56.100 0.016 0.000 0.891 12 R CB 1.829 32.139 30.300 0.017 0.000 1.188 12 R HN 0.785 nan 8.270 nan 0.000 0.450 13 T N 2.153 116.732 114.554 0.042 0.000 2.870 13 T HA 0.338 4.690 4.350 0.004 0.000 0.300 13 T C 0.606 175.353 174.700 0.078 0.000 0.989 13 T CA -0.320 61.816 62.100 0.060 0.000 1.139 13 T CB 0.520 69.414 68.868 0.042 0.000 0.920 13 T HN 0.435 nan 8.240 nan 0.000 0.537 14 V N -0.377 119.609 119.914 0.120 0.000 3.156 14 V HA 0.913 5.035 4.120 0.004 0.000 0.310 14 V C 0.272 176.464 176.094 0.162 0.000 1.234 14 V CA -1.040 61.345 62.300 0.143 0.000 1.065 14 V CB 0.895 32.824 31.823 0.177 0.000 1.088 14 V HN 1.316 nan 8.190 nan 0.000 0.451 15 A N 0.311 123.231 122.820 0.166 0.000 2.560 15 A HA 0.216 4.538 4.320 0.004 0.000 0.299 15 A C 1.911 179.534 177.584 0.064 0.000 1.484 15 A CA 1.423 53.553 52.037 0.155 0.000 0.749 15 A CB -1.817 17.366 19.000 0.306 0.000 1.072 15 A HN 3.201 nan 8.150 nan 0.000 0.426 16 G N -1.812 107.019 108.800 0.051 0.000 2.179 16 G HA2 0.221 4.184 3.960 0.004 0.000 0.257 16 G HA3 0.221 4.184 3.960 0.004 0.000 0.257 16 G C 1.199 176.103 174.900 0.006 0.000 1.010 16 G CA 0.992 46.106 45.100 0.023 0.000 0.736 16 G HN 3.038 nan 8.290 nan 0.000 0.513 17 G N -1.175 107.633 108.800 0.015 0.000 2.194 17 G HA2 -0.294 3.669 3.960 0.004 0.000 0.236 17 G HA3 -0.294 3.669 3.960 0.004 0.000 0.236 17 G C 1.054 175.941 174.900 -0.021 0.000 0.987 17 G CA 1.175 46.279 45.100 0.006 0.000 0.635 17 G HN 1.044 nan 8.290 nan 0.000 0.520 18 R N -0.802 119.636 120.500 -0.102 0.000 2.090 18 R HA 0.198 4.540 4.340 0.004 0.000 0.228 18 R C 0.414 176.583 176.300 -0.218 0.000 1.110 18 R CA 1.210 57.157 56.100 -0.256 0.000 0.973 18 R CB -0.047 29.898 30.300 -0.591 0.000 0.869 18 R HN 0.437 nan 8.270 nan 0.000 0.440 19 Y N -1.799 118.631 120.300 0.216 0.000 2.602 19 Y HA 0.420 4.973 4.550 0.004 0.000 0.342 19 Y C -0.259 175.714 175.900 0.123 0.000 1.029 19 Y CA -1.016 57.220 58.100 0.226 0.000 1.080 19 Y CB 2.064 40.688 38.460 0.273 0.000 1.284 19 Y HN -0.307 nan 8.280 nan 0.000 0.485 20 T N 1.473 116.188 114.554 0.269 0.000 2.861 20 T HA 0.592 4.944 4.350 0.004 0.000 0.287 20 T C -1.362 173.367 174.700 0.048 0.000 1.003 20 T CA -0.593 61.579 62.100 0.120 0.000 0.977 20 T CB 1.286 70.197 68.868 0.073 0.000 0.996 20 T HN 0.335 nan 8.240 nan 0.000 0.448 21 V N 3.259 123.172 119.914 -0.001 0.000 2.417 21 V HA 0.613 4.736 4.120 0.004 0.000 0.291 21 V C -0.178 175.825 176.094 -0.152 0.000 1.024 21 V CA -0.542 61.688 62.300 -0.116 0.000 0.861 21 V CB 1.863 33.627 31.823 -0.098 0.000 0.985 21 V HN 0.954 nan 8.190 nan 0.000 0.436 22 S N 3.220 118.784 115.700 -0.226 0.000 2.500 22 S HA 0.346 4.819 4.470 0.004 0.000 0.301 22 S C 0.799 175.268 174.600 -0.218 0.000 1.092 22 S CA -0.576 57.528 58.200 -0.159 0.000 1.030 22 S CB 1.747 64.895 63.200 -0.088 0.000 1.031 22 S HN 0.768 nan 8.310 nan 0.000 0.483 23 N N 2.209 120.833 118.700 -0.128 0.000 2.171 23 N HA -0.064 4.678 4.740 0.004 0.000 0.184 23 N C 0.391 175.884 175.510 -0.028 0.000 1.021 23 N CA 0.841 53.827 53.050 -0.107 0.000 0.854 23 N CB -0.415 38.034 38.487 -0.063 0.000 0.994 23 N HN 0.729 nan 8.380 nan 0.000 0.426 24 N N -0.573 118.164 118.700 0.061 0.000 2.714 24 N HA -0.167 4.576 4.740 0.004 0.000 0.253 24 N C -1.471 174.172 175.510 0.223 0.000 1.024 24 N CA 0.306 53.467 53.050 0.186 0.000 0.726 24 N CB -1.257 37.321 38.487 0.152 0.000 0.908 24 N HN -0.012 nan 8.380 nan 0.000 0.542 25 V N 2.913 122.905 119.914 0.132 0.000 2.287 25 V HA 0.090 4.212 4.120 0.004 0.000 0.246 25 V C 1.621 177.783 176.094 0.113 0.000 1.165 25 V CA 0.120 62.425 62.300 0.008 0.000 1.088 25 V CB -0.648 31.142 31.823 -0.055 0.000 1.242 25 V HN 0.583 nan 8.190 nan 0.000 0.497 26 W N 2.751 124.082 121.300 0.051 0.000 3.013 26 W HA 0.353 5.016 4.660 0.004 0.000 0.280 26 W C 0.812 177.355 176.519 0.040 0.000 1.249 26 W CA 0.426 57.835 57.345 0.106 0.000 1.577 26 W CB 0.261 29.749 29.460 0.045 0.000 1.057 26 W HN 0.577 nan 8.180 nan 0.000 0.613 27 G N 0.925 109.326 108.800 -0.665 0.000 3.651 27 G HA2 0.494 4.456 3.960 0.004 0.000 0.279 27 G HA3 0.494 4.456 3.960 0.004 0.000 0.279 27 G C -0.121 174.546 174.900 -0.389 0.000 1.024 27 G CA 0.442 45.118 45.100 -0.707 0.000 0.813 27 G HN 0.344 nan 8.290 nan 0.000 0.518 28 A N -0.464 122.209 122.820 -0.244 0.000 2.540 28 A HA 0.717 5.039 4.320 0.004 0.000 0.291 28 A C -0.543 176.994 177.584 -0.079 0.000 1.083 28 A CA -0.517 51.438 52.037 -0.137 0.000 0.650 28 A CB 0.561 19.481 19.000 -0.133 0.000 1.292 28 A HN 0.008 nan 8.150 nan 0.000 0.435 29 E N 0.283 120.453 120.200 -0.049 0.000 2.548 29 E HA 0.163 4.515 4.350 0.004 0.000 0.206 29 E C -0.016 176.555 176.600 -0.048 0.000 1.005 29 E CA 0.365 56.725 56.400 -0.066 0.000 0.951 29 E CB 0.679 30.340 29.700 -0.065 0.000 1.035 29 E HN 0.791 nan 8.360 nan 0.000 0.470 30 T N -0.597 113.962 114.554 0.009 0.000 2.860 30 T HA 0.455 4.808 4.350 0.004 0.000 0.299 30 T C 0.534 175.203 174.700 -0.052 0.000 1.045 30 T CA -0.763 61.335 62.100 -0.002 0.000 1.071 30 T CB 1.533 70.433 68.868 0.053 0.000 0.985 30 T HN 0.050 nan 8.240 nan 0.000 0.537 31 A N 1.526 124.261 122.820 -0.142 0.000 2.388 31 A HA 0.529 4.852 4.320 0.004 0.000 0.257 31 A C 0.182 177.629 177.584 -0.229 0.000 1.095 31 A CA -0.571 51.375 52.037 -0.152 0.000 0.791 31 A CB 0.265 19.188 19.000 -0.129 0.000 1.029 31 A HN 0.918 nan 8.150 nan 0.000 0.489 32 Q N 0.784 120.505 119.800 -0.131 0.000 2.295 32 Q HA 0.522 4.864 4.340 0.004 0.000 0.268 32 Q C -1.989 173.970 176.000 -0.068 0.000 1.010 32 Q CA -0.565 55.176 55.803 -0.103 0.000 0.856 32 Q CB 1.938 30.696 28.738 0.034 0.000 1.349 32 Q HN 0.825 nan 8.270 nan 0.000 0.412 33 c N 4.018 122.581 118.600 -0.062 0.000 2.634 33 c HA 0.795 5.368 4.570 0.004 0.000 0.313 33 c C -0.426 173.646 174.090 -0.029 0.000 1.198 33 c CA -0.717 55.584 56.329 -0.048 0.000 1.605 33 c CB 0.748 43.230 42.510 -0.046 0.000 2.196 33 c HN 0.803 nan 8.230 nan 0.000 0.486 34 I N -0.471 120.081 120.570 -0.029 0.000 2.608 34 I HA 0.675 4.847 4.170 0.004 0.000 0.295 34 I C -0.650 175.479 176.117 0.020 0.000 1.049 34 I CA -0.420 60.883 61.300 0.005 0.000 1.063 34 I CB 1.787 39.747 38.000 -0.067 0.000 1.248 34 I HN 0.724 nan 8.210 nan 0.000 0.424 35 E N 5.027 125.268 120.200 0.069 0.000 2.109 35 E HA 0.537 4.890 4.350 0.004 0.000 0.278 35 E C -1.600 175.069 176.600 0.115 0.000 0.954 35 E CA -0.707 55.731 56.400 0.064 0.000 0.779 35 E CB 1.772 31.499 29.700 0.046 0.000 1.093 35 E HN 0.615 nan 8.360 nan 0.000 0.401 36 V N 3.874 123.842 119.914 0.091 0.000 2.417 36 V HA 0.460 4.582 4.120 0.004 0.000 0.291 36 V C 0.634 176.788 176.094 0.100 0.000 1.024 36 V CA -0.742 61.632 62.300 0.122 0.000 0.861 36 V CB 1.648 33.514 31.823 0.072 0.000 0.985 36 V HN 0.808 nan 8.190 nan 0.000 0.436 37 G N 3.686 112.556 108.800 0.118 0.000 2.351 37 G HA2 0.399 4.362 3.960 0.004 0.000 0.287 37 G HA3 0.399 4.362 3.960 0.004 0.000 0.287 37 G C 0.741 175.701 174.900 0.101 0.000 1.159 37 G CA -0.396 44.761 45.100 0.094 0.000 0.929 37 G HN 0.770 nan 8.290 nan 0.000 0.435 38 L N 1.625 122.897 121.223 0.080 0.000 2.201 38 L HA -0.064 4.279 4.340 0.004 0.000 0.212 38 L C 2.609 179.533 176.870 0.091 0.000 1.105 38 L CA 0.950 55.837 54.840 0.080 0.000 0.775 38 L CB -0.033 42.061 42.059 0.058 0.000 0.913 38 L HN 0.481 nan 8.230 nan 0.000 0.440 39 E N -0.433 119.819 120.200 0.086 0.000 2.122 39 E HA -0.112 4.241 4.350 0.004 0.000 0.190 39 E C 2.124 178.794 176.600 0.117 0.000 0.977 39 E CA 1.557 58.010 56.400 0.087 0.000 0.820 39 E CB 0.169 29.909 29.700 0.068 0.000 0.770 39 E HN 0.463 nan 8.360 nan 0.000 0.462 40 T N -4.930 109.700 114.554 0.126 0.000 3.034 40 T HA 0.295 4.648 4.350 0.004 0.000 0.248 40 T C 1.695 176.514 174.700 0.198 0.000 1.040 40 T CA 0.580 62.769 62.100 0.149 0.000 1.107 40 T CB 0.500 69.438 68.868 0.116 0.000 0.932 40 T HN 0.214 nan 8.240 nan 0.000 0.474 41 G N 1.851 110.765 108.800 0.190 0.000 2.175 41 G HA2 -0.240 3.723 3.960 0.004 0.000 0.244 41 G HA3 -0.240 3.723 3.960 0.004 0.000 0.244 41 G C -0.091 174.949 174.900 0.232 0.000 0.982 41 G CA -0.145 45.086 45.100 0.218 0.000 0.641 41 G HN 0.632 nan 8.290 nan 0.000 0.527 42 N N 0.810 119.614 118.700 0.172 0.000 2.412 42 N HA 0.488 5.230 4.740 0.004 0.000 0.254 42 N C -0.040 175.586 175.510 0.193 0.000 1.232 42 N CA 1.030 54.150 53.050 0.116 0.000 0.880 42 N CB 0.137 38.665 38.487 0.068 0.000 1.076 42 N HN 0.720 nan 8.380 nan 0.000 0.458 43 F N -1.953 118.040 119.950 0.071 0.000 2.599 43 F HA 0.658 5.187 4.527 0.004 0.000 0.311 43 F C -0.550 175.279 175.800 0.050 0.000 1.076 43 F CA -0.951 57.080 58.000 0.051 0.000 0.937 43 F CB 1.146 40.168 39.000 0.037 0.000 1.282 43 F HN 0.074 nan 8.300 nan 0.000 0.460 44 T N 3.599 118.287 114.554 0.224 0.000 2.829 44 T HA 0.552 4.904 4.350 0.004 0.000 0.280 44 T C -0.239 174.562 174.700 0.169 0.000 0.999 44 T CA -0.470 61.689 62.100 0.099 0.000 0.983 44 T CB 1.463 70.341 68.868 0.016 0.000 0.968 44 T HN 0.581 nan 8.240 nan 0.000 0.446 45 I N 3.449 124.071 120.570 0.087 0.000 2.363 45 I HA 0.154 4.327 4.170 0.004 0.000 0.292 45 I C 1.710 177.806 176.117 -0.036 0.000 1.075 45 I CA -0.216 61.104 61.300 0.034 0.000 1.333 45 I CB 0.946 38.926 38.000 -0.033 0.000 1.415 45 I HN 0.839 nan 8.210 nan 0.000 0.502 46 T N 2.633 117.173 114.554 -0.024 0.000 3.015 46 T HA 0.179 4.532 4.350 0.004 0.000 0.250 46 T C 0.786 175.452 174.700 -0.057 0.000 1.057 46 T CA -0.063 62.013 62.100 -0.040 0.000 1.066 46 T CB 0.335 69.189 68.868 -0.024 0.000 0.959 46 T HN 0.520 nan 8.240 nan 0.000 0.488 47 R N 0.269 120.730 120.500 -0.066 0.000 2.564 47 R HA 0.657 5.000 4.340 0.004 0.000 0.284 47 R C -2.219 174.004 176.300 -0.128 0.000 1.031 47 R CA -0.494 55.551 56.100 -0.091 0.000 0.904 47 R CB 1.970 32.218 30.300 -0.086 0.000 1.199 47 R HN 0.257 nan 8.270 nan 0.000 0.443 48 A N 3.755 126.469 122.820 -0.177 0.000 2.579 48 A HA 0.251 4.574 4.320 0.004 0.000 0.288 48 A C -0.747 176.628 177.584 -0.350 0.000 1.079 48 A CA -0.594 51.257 52.037 -0.311 0.000 0.889 48 A CB 1.205 20.115 19.000 -0.150 0.000 1.439 48 A HN 0.927 nan 8.150 nan 0.000 0.399 49 E N 1.546 121.452 120.200 -0.489 0.000 2.451 49 E HA 0.070 4.422 4.350 0.004 0.000 0.194 49 E C -0.331 176.136 176.600 -0.222 0.000 1.027 49 E CA -0.362 55.871 56.400 -0.278 0.000 0.914 49 E CB 0.141 29.724 29.700 -0.193 0.000 1.054 49 E HN 0.781 nan 8.360 nan 0.000 0.461 50 H N 0.880 119.934 119.070 -0.027 0.000 2.897 50 H HA 0.053 4.612 4.556 0.004 0.000 0.347 50 H C -0.004 175.326 175.328 0.003 0.000 1.068 50 H CA 0.559 56.590 56.048 -0.027 0.000 1.426 50 H CB 0.682 30.422 29.762 -0.038 0.000 1.410 50 H HN 0.040 nan 8.280 nan 0.000 0.597 51 D N 2.468 122.942 120.400 0.124 0.000 2.846 51 D HA 0.091 4.733 4.640 0.004 0.000 0.279 51 D C -0.382 175.962 176.300 0.073 0.000 1.222 51 D CA -0.334 53.720 54.000 0.090 0.000 0.769 51 D CB 0.082 40.913 40.800 0.052 0.000 1.299 51 D HN 0.543 nan 8.370 nan 0.000 0.537 52 N N -0.843 117.906 118.700 0.082 0.000 2.434 52 N HA 0.422 5.165 4.740 0.004 0.000 0.266 52 N C 0.986 176.554 175.510 0.096 0.000 1.223 52 N CA -0.436 52.646 53.050 0.052 0.000 0.972 52 N CB 1.474 39.951 38.487 -0.016 0.000 1.207 52 N HN 0.225 nan 8.380 nan 0.000 0.525 53 G N 0.289 109.138 108.800 0.081 0.000 3.287 53 G HA2 -0.097 3.865 3.960 0.004 0.000 0.172 53 G HA3 -0.097 3.865 3.960 0.004 0.000 0.172 53 G C 0.663 175.649 174.900 0.144 0.000 1.922 53 G CA 0.361 45.513 45.100 0.087 0.000 0.952 53 G HN 0.475 nan 8.290 nan 0.000 0.520 54 N N 0.953 119.727 118.700 0.123 0.000 2.398 54 N HA 0.053 4.795 4.740 0.004 0.000 0.188 54 N C 0.020 175.692 175.510 0.270 0.000 1.122 54 N CA -0.068 53.073 53.050 0.153 0.000 0.866 54 N CB 0.017 38.556 38.487 0.086 0.000 0.970 54 N HN 0.491 nan 8.380 nan 0.000 0.462 55 N N -0.558 118.265 118.700 0.205 0.000 2.417 55 N HA 0.155 4.898 4.740 0.004 0.000 0.300 55 N C -0.523 174.894 175.510 -0.154 0.000 1.102 55 N CA -0.565 52.543 53.050 0.096 0.000 0.886 55 N CB 1.473 39.964 38.487 0.007 0.000 1.203 55 N HN -0.337 nan 8.380 nan 0.000 0.496 56 V N 1.108 120.758 119.914 -0.440 0.000 2.599 56 V HA 0.143 4.265 4.120 0.004 0.000 0.300 56 V C 1.597 177.132 176.094 -0.932 0.000 1.034 56 V CA 0.244 61.983 62.300 -0.936 0.000 1.115 56 V CB 0.219 31.676 31.823 -0.609 0.000 0.934 56 V HN 0.976 nan 8.190 nan 0.000 0.485 57 A N 4.160 126.482 122.820 -0.831 0.000 1.911 57 A HA 0.655 4.977 4.320 0.004 0.000 0.212 57 A C 1.018 178.056 177.584 -0.910 0.000 1.189 57 A CA 1.064 52.634 52.037 -0.779 0.000 0.639 57 A CB 0.063 18.660 19.000 -0.670 0.000 0.839 57 A HN 1.279 nan 8.150 nan 0.000 0.449 58 A N -2.622 119.738 122.820 -0.767 0.000 2.606 58 A HA 0.580 4.902 4.320 0.004 0.000 0.293 58 A C -1.557 176.010 177.584 -0.028 0.000 1.082 58 A CA -0.297 51.484 52.037 -0.427 0.000 0.685 58 A CB 0.622 19.382 19.000 -0.400 0.000 1.284 58 A HN 0.881 nan 8.150 nan 0.000 0.408 59 Y N 1.736 122.075 120.300 0.065 0.000 2.513 59 Y HA 0.412 4.965 4.550 0.005 0.000 0.341 59 Y C -2.790 173.161 175.900 0.085 0.000 1.075 59 Y CA -2.662 55.517 58.100 0.131 0.000 1.190 59 Y CB 1.353 39.961 38.460 0.246 0.000 1.111 59 Y HN 0.445 nan 8.280 nan 0.000 0.644 60 P HA 0.112 nan 4.420 nan 0.000 0.264 60 P C -0.969 176.048 177.300 -0.471 0.000 1.193 60 P CA 0.589 63.530 63.100 -0.264 0.000 0.763 60 P CB 0.898 32.510 31.700 -0.147 0.000 0.810 61 N N 2.319 120.656 118.700 -0.606 0.000 2.708 61 N HA 0.572 5.315 4.740 0.004 0.000 0.257 61 N C -1.653 173.598 175.510 -0.433 0.000 1.373 61 N CA -1.060 51.626 53.050 -0.606 0.000 0.843 61 N CB 1.327 39.280 38.487 -0.890 0.000 1.503 61 N HN 0.282 nan 8.380 nan 0.000 0.504 62 I N 0.006 120.322 120.570 -0.424 0.000 2.441 62 I HA 0.385 4.558 4.170 0.004 0.000 0.295 62 I C -1.095 174.734 176.117 -0.480 0.000 0.994 62 I CA -0.548 60.504 61.300 -0.413 0.000 1.144 62 I CB 1.504 39.218 38.000 -0.476 0.000 1.314 62 I HN 0.705 nan 8.210 nan 0.000 0.445 63 Q N 6.389 126.110 119.800 -0.131 0.000 2.365 63 Q HA 0.363 4.706 4.340 0.004 0.000 0.269 63 Q C -2.062 174.175 176.000 0.395 0.000 1.061 63 Q CA -0.772 55.070 55.803 0.064 0.000 0.816 63 Q CB 2.414 31.186 28.738 0.057 0.000 1.325 63 Q HN 0.654 nan 8.270 nan 0.000 0.446 64 F N 2.796 122.933 119.950 0.312 0.000 2.403 64 F HA 0.658 5.187 4.527 0.004 0.000 0.355 64 F C -0.911 175.002 175.800 0.189 0.000 1.119 64 F CA -0.717 57.506 58.000 0.372 0.000 1.007 64 F CB 1.080 40.381 39.000 0.502 0.000 1.194 64 F HN 0.625 nan 8.300 nan 0.000 0.443 65 A N 7.036 129.675 122.820 -0.301 0.000 2.320 65 A HA 0.507 4.830 4.320 0.004 0.000 0.287 65 A C -0.177 176.992 177.584 -0.691 0.000 1.181 65 A CA -0.668 51.160 52.037 -0.348 0.000 0.831 65 A CB -0.068 18.811 19.000 -0.202 0.000 1.102 65 A HN 0.601 nan 8.150 nan 0.000 0.513 66 I N 5.242 125.532 120.570 -0.466 0.000 2.662 66 I HA 0.020 4.193 4.170 0.004 0.000 0.285 66 I C -0.833 175.122 176.117 -0.270 0.000 1.161 66 I CA -1.296 59.778 61.300 -0.377 0.000 1.415 66 I CB 0.134 38.075 38.000 -0.098 0.000 1.385 66 I HN 0.565 nan 8.210 nan 0.000 0.552 67 P HA -0.106 nan 4.420 nan 0.000 0.217 67 P C 0.021 177.281 177.300 -0.068 0.000 1.151 67 P CA 1.210 64.230 63.100 -0.134 0.000 0.828 67 P CB 0.540 32.204 31.700 -0.061 0.000 0.788 68 Q N 0.481 120.266 119.800 -0.026 0.000 2.337 68 Q HA 0.386 4.728 4.340 0.004 0.000 0.270 68 Q C -2.567 173.453 176.000 0.033 0.000 1.043 68 Q CA -2.544 53.260 55.803 0.001 0.000 0.794 68 Q CB 2.022 30.773 28.738 0.022 0.000 1.281 68 Q HN 0.091 nan 8.270 nan 0.000 0.446 69 P HA 0.028 nan 4.420 nan 0.000 0.262 69 P C -0.748 176.706 177.300 0.257 0.000 1.199 69 P CA 0.108 63.268 63.100 0.101 0.000 0.763 69 P CB 0.550 32.231 31.700 -0.032 0.000 0.790 70 R N 3.584 124.270 120.500 0.311 0.000 2.513 70 R HA 0.367 4.709 4.340 0.004 0.000 0.301 70 R C 0.509 176.922 176.300 0.188 0.000 0.968 70 R CA -0.816 55.419 56.100 0.224 0.000 0.872 70 R CB 1.968 32.358 30.300 0.150 0.000 1.177 70 R HN 0.506 nan 8.270 nan 0.000 0.444 71 R N 1.163 121.656 120.500 -0.011 0.000 2.490 71 R HA 0.146 4.488 4.340 0.004 0.000 0.278 71 R C 1.409 177.708 176.300 -0.000 0.000 1.069 71 R CA -0.410 55.584 56.100 -0.176 0.000 1.080 71 R CB 0.967 31.082 30.300 -0.310 0.000 1.030 71 R HN 0.265 nan 8.270 nan 0.000 0.491 72 V N 2.725 122.672 119.914 0.056 0.000 2.278 72 V HA -0.354 3.768 4.120 0.004 0.000 0.251 72 V C 2.498 178.606 176.094 0.024 0.000 1.062 72 V CA 2.328 64.684 62.300 0.094 0.000 1.038 72 V CB -0.691 31.187 31.823 0.092 0.000 0.646 72 V HN 0.846 nan 8.190 nan 0.000 0.447 73 Q N 0.081 119.866 119.800 -0.024 0.000 2.364 73 Q HA -0.230 4.113 4.340 0.004 0.000 0.209 73 Q C 1.588 177.580 176.000 -0.015 0.000 0.977 73 Q CA 1.927 57.711 55.803 -0.033 0.000 0.885 73 Q CB -0.379 28.326 28.738 -0.054 0.000 0.941 73 Q HN 0.727 nan 8.270 nan 0.000 0.464 74 E N 0.663 120.861 120.200 -0.004 0.000 2.474 74 E HA 0.174 4.526 4.350 0.004 0.000 0.194 74 E C -0.039 176.580 176.600 0.031 0.000 1.041 74 E CA -0.271 56.136 56.400 0.012 0.000 0.874 74 E CB 0.307 30.017 29.700 0.017 0.000 0.914 74 E HN 0.332 nan 8.360 nan 0.000 0.498 75 L N 0.576 121.824 121.223 0.041 0.000 2.417 75 L HA 0.087 4.430 4.340 0.004 0.000 0.268 75 L C 1.272 178.165 176.870 0.038 0.000 1.158 75 L CA -0.033 54.840 54.840 0.055 0.000 0.819 75 L CB 1.298 43.405 42.059 0.081 0.000 1.112 75 L HN -0.004 nan 8.230 nan 0.000 0.458 76 S N 0.033 115.755 115.700 0.038 0.000 2.731 76 S HA 0.098 4.570 4.470 0.004 0.000 0.244 76 S C -0.277 174.337 174.600 0.024 0.000 1.084 76 S CA 0.028 58.243 58.200 0.025 0.000 0.877 76 S CB 0.407 63.621 63.200 0.023 0.000 0.798 76 S HN 0.790 nan 8.310 nan 0.000 0.496 77 D N 0.300 120.719 120.400 0.032 0.000 2.966 77 D HA 0.468 5.111 4.640 0.004 0.000 0.222 77 D C -1.743 174.578 176.300 0.036 0.000 1.292 77 D CA -0.223 53.794 54.000 0.027 0.000 0.907 77 D CB 2.100 42.911 40.800 0.018 0.000 1.621 77 D HN 0.053 nan 8.370 nan 0.000 0.557 78 V N 4.846 124.782 119.914 0.035 0.000 2.447 78 V HA 0.626 4.748 4.120 0.004 0.000 0.292 78 V C -0.187 175.914 176.094 0.011 0.000 1.021 78 V CA -0.766 61.556 62.300 0.037 0.000 0.850 78 V CB 1.443 33.305 31.823 0.066 0.000 1.005 78 V HN 0.421 nan 8.190 nan 0.000 0.426 79 R N 1.971 122.464 120.500 -0.012 0.000 2.807 79 R HA 0.855 5.198 4.340 0.004 0.000 0.276 79 R C -0.653 175.610 176.300 -0.062 0.000 0.979 79 R CA -0.628 55.456 56.100 -0.027 0.000 0.928 79 R CB 2.373 32.660 30.300 -0.021 0.000 1.191 79 R HN 0.677 nan 8.270 nan 0.000 0.471 80 T N -0.274 114.247 114.554 -0.056 0.000 2.982 80 T HA 0.478 4.830 4.350 0.004 0.000 0.321 80 T C -1.278 173.438 174.700 0.028 0.000 1.229 80 T CA -0.314 61.749 62.100 -0.062 0.000 1.044 80 T CB 1.309 70.164 68.868 -0.021 0.000 1.184 80 T HN 0.469 nan 8.240 nan 0.000 0.477 81 S N 2.257 117.976 115.700 0.030 0.000 2.536 81 S HA 0.877 5.349 4.470 0.004 0.000 0.298 81 S C -1.832 172.966 174.600 0.331 0.000 1.083 81 S CA -0.727 57.562 58.200 0.149 0.000 0.995 81 S CB 1.515 64.758 63.200 0.072 0.000 1.058 81 S HN 0.700 nan 8.310 nan 0.000 0.488 82 W N 1.128 122.520 121.300 0.153 0.000 3.419 82 W HA 0.528 5.190 4.660 0.004 0.000 0.298 82 W C -1.704 174.884 176.519 0.116 0.000 1.260 82 W CA -0.268 57.182 57.345 0.174 0.000 1.199 82 W CB 1.102 30.719 29.460 0.262 0.000 1.349 82 W HN 0.513 nan 8.180 nan 0.000 0.557 83 T N 5.740 120.112 114.554 -0.304 0.000 2.879 83 T HA 0.638 4.991 4.350 0.004 0.000 0.290 83 T C -0.732 173.482 174.700 -0.809 0.000 0.993 83 T CA -0.558 61.291 62.100 -0.419 0.000 0.975 83 T CB 0.760 69.529 68.868 -0.166 0.000 0.981 83 T HN 0.467 nan 8.240 nan 0.000 0.439 84 L N 0.769 121.538 121.223 -0.756 0.000 2.333 84 L HA 0.950 5.292 4.340 0.004 0.000 0.269 84 L C -0.286 176.420 176.870 -0.273 0.000 1.010 84 L CA -0.626 53.843 54.840 -0.619 0.000 0.818 84 L CB 1.653 43.278 42.059 -0.723 0.000 1.306 84 L HN 0.370 nan 8.230 nan 0.000 0.430 85 T N 2.461 116.891 114.554 -0.207 0.000 2.788 85 T HA 0.499 4.851 4.350 0.004 0.000 0.296 85 T C -2.517 172.060 174.700 -0.204 0.000 1.009 85 T CA -0.938 61.062 62.100 -0.167 0.000 0.949 85 T CB 1.024 69.795 68.868 -0.162 0.000 0.946 85 T HN 0.561 nan 8.240 nan 0.000 0.453 86 P HA 0.468 nan 4.420 nan 0.000 0.276 86 P C -0.355 176.896 177.300 -0.082 0.000 1.252 86 P CA -0.678 62.390 63.100 -0.053 0.000 0.802 86 P CB 0.832 32.673 31.700 0.235 0.000 1.035 87 I N -2.855 117.698 120.570 -0.027 0.000 3.133 87 I HA 0.547 4.720 4.170 0.004 0.000 0.311 87 I C 0.898 177.174 176.117 0.264 0.000 1.072 87 I CA -0.808 60.520 61.300 0.047 0.000 1.015 87 I CB 1.726 39.671 38.000 -0.092 0.000 1.233 87 I HN 0.285 nan 8.210 nan 0.000 0.473 88 T N -2.485 112.169 114.554 0.167 0.000 3.023 88 T HA 0.194 4.547 4.350 0.004 0.000 0.253 88 T C 0.712 175.499 174.700 0.145 0.000 1.038 88 T CA 0.412 62.601 62.100 0.149 0.000 0.962 88 T CB -0.557 68.359 68.868 0.079 0.000 1.018 88 T HN 0.866 nan 8.240 nan 0.000 0.521 89 T N -1.305 113.358 114.554 0.182 0.000 2.938 89 T HA 0.715 5.068 4.350 0.004 0.000 0.285 89 T C 0.663 175.527 174.700 0.273 0.000 1.028 89 T CA -0.233 61.961 62.100 0.158 0.000 1.005 89 T CB 1.260 70.187 68.868 0.098 0.000 1.157 89 T HN 1.138 nan 8.240 nan 0.000 0.550 90 G N 0.604 109.519 108.800 0.192 0.000 2.760 90 G HA2 -0.047 3.915 3.960 0.004 0.000 0.246 90 G HA3 -0.047 3.915 3.960 0.004 0.000 0.246 90 G C -0.996 174.013 174.900 0.183 0.000 1.359 90 G CA -0.895 44.356 45.100 0.251 0.000 0.861 90 G HN 0.908 nan 8.290 nan 0.000 0.541 91 R N 0.404 121.041 120.500 0.229 0.000 2.435 91 R HA 0.603 4.945 4.340 0.004 0.000 0.308 91 R C -0.019 176.467 176.300 0.310 0.000 0.975 91 R CA -0.494 55.636 56.100 0.050 0.000 0.867 91 R CB 1.493 31.795 30.300 0.002 0.000 1.171 91 R HN 0.850 nan 8.270 nan 0.000 0.470 92 W N 1.423 122.814 121.300 0.151 0.000 2.989 92 W HA 0.366 5.028 4.660 0.004 0.000 0.344 92 W C -1.663 174.936 176.519 0.132 0.000 1.233 92 W CA -0.958 56.540 57.345 0.255 0.000 1.187 92 W CB 0.583 30.154 29.460 0.185 0.000 1.443 92 W HN 0.485 nan 8.180 nan 0.000 0.573 93 N N 0.659 119.649 118.700 0.484 0.000 2.571 93 N HA 0.711 5.454 4.740 0.004 0.000 0.273 93 N C -1.787 174.094 175.510 0.618 0.000 1.340 93 N CA -0.769 52.424 53.050 0.238 0.000 0.789 93 N CB 1.731 39.889 38.487 -0.548 0.000 1.514 93 N HN 0.709 nan 8.380 nan 0.000 0.499 94 A N -0.401 122.728 122.820 0.516 0.000 2.273 94 A HA 0.865 5.188 4.320 0.004 0.000 0.315 94 A C -0.855 176.916 177.584 0.313 0.000 1.256 94 A CA -0.409 51.940 52.037 0.520 0.000 0.851 94 A CB -0.160 19.217 19.000 0.628 0.000 1.172 94 A HN 1.085 nan 8.150 nan 0.000 0.508 95 A N 2.297 125.199 122.820 0.138 0.000 2.488 95 A HA 0.661 4.984 4.320 0.004 0.000 0.298 95 A C -1.245 176.323 177.584 -0.026 0.000 1.044 95 A CA -0.505 51.577 52.037 0.075 0.000 0.693 95 A CB 0.602 19.477 19.000 -0.208 0.000 1.272 95 A HN 0.681 nan 8.150 nan 0.000 0.402 96 Y N 0.979 121.275 120.300 -0.007 0.000 2.397 96 Y HA 0.394 4.947 4.550 0.004 0.000 0.335 96 Y C 0.442 176.328 175.900 -0.025 0.000 1.213 96 Y CA 1.088 59.151 58.100 -0.061 0.000 1.391 96 Y CB 0.862 39.275 38.460 -0.079 0.000 1.293 96 Y HN 0.666 nan 8.280 nan 0.000 0.557 97 D N 2.870 123.326 120.400 0.094 0.000 2.686 97 D HA 0.426 5.069 4.640 0.004 0.000 0.249 97 D C -1.329 174.867 176.300 -0.174 0.000 1.260 97 D CA -0.320 53.623 54.000 -0.094 0.000 0.910 97 D CB 0.799 41.535 40.800 -0.107 0.000 1.323 97 D HN 0.399 nan 8.370 nan 0.000 0.561 98 I N 3.230 123.617 120.570 -0.306 0.000 2.436 98 I HA 0.425 4.598 4.170 0.004 0.000 0.289 98 I C -0.686 175.118 176.117 -0.521 0.000 1.010 98 I CA -0.865 60.268 61.300 -0.278 0.000 1.098 98 I CB 1.471 39.415 38.000 -0.093 0.000 1.266 98 I HN 0.170 nan 8.210 nan 0.000 0.434 99 F N 5.404 125.205 119.950 -0.248 0.000 2.469 99 F HA 0.612 5.141 4.527 0.004 0.000 0.332 99 F C -0.419 175.116 175.800 -0.441 0.000 1.103 99 F CA -0.513 57.365 58.000 -0.203 0.000 0.979 99 F CB 1.379 40.307 39.000 -0.119 0.000 1.137 99 F HN 0.140 nan 8.300 nan 0.000 0.463 100 F N 1.588 121.658 119.950 0.199 0.000 2.563 100 F HA 0.829 5.359 4.527 0.004 0.000 0.316 100 F C -0.152 175.604 175.800 -0.073 0.000 1.076 100 F CA -1.031 57.059 58.000 0.149 0.000 0.921 100 F CB 1.993 41.170 39.000 0.295 0.000 1.209 100 F HN 0.529 nan 8.300 nan 0.000 0.462 101 A N 0.589 123.447 122.820 0.064 0.000 2.549 101 A HA 0.730 5.052 4.320 0.004 0.000 0.297 101 A C 0.166 177.658 177.584 -0.154 0.000 1.061 101 A CA -0.135 51.741 52.037 -0.268 0.000 0.690 101 A CB 1.166 19.971 19.000 -0.324 0.000 1.287 101 A HN 0.992 nan 8.150 nan 0.000 0.402 102 A N 1.332 123.866 122.820 -0.476 0.000 1.933 102 A HA -0.053 4.270 4.320 0.004 0.000 0.218 102 A C 1.125 178.817 177.584 0.179 0.000 1.175 102 A CA 1.738 53.719 52.037 -0.093 0.000 0.628 102 A CB -0.472 18.452 19.000 -0.127 0.000 0.814 102 A HN 0.865 nan 8.150 nan 0.000 0.444 103 N N 0.580 119.306 118.700 0.044 0.000 2.405 103 N HA 0.146 4.888 4.740 0.004 0.000 0.260 103 N C -1.836 173.609 175.510 -0.109 0.000 1.152 103 N CA -2.206 50.849 53.050 0.009 0.000 0.948 103 N CB 1.158 39.655 38.487 0.017 0.000 1.111 103 N HN 0.076 nan 8.380 nan 0.000 0.485 104 P HA -0.076 nan 4.420 nan 0.000 0.225 104 P C 0.075 177.158 177.300 -0.362 0.000 1.148 104 P CA 1.102 63.722 63.100 -0.801 0.000 0.779 104 P CB 0.444 31.373 31.700 -1.286 0.000 0.780 105 N N -1.565 116.998 118.700 -0.227 0.000 2.203 105 N HA -0.016 4.726 4.740 0.004 0.000 0.207 105 N C 0.572 175.997 175.510 -0.141 0.000 1.130 105 N CA -0.195 52.752 53.050 -0.171 0.000 0.861 105 N CB -0.047 38.348 38.487 -0.154 0.000 1.005 105 N HN 0.254 nan 8.380 nan 0.000 0.507 106 H N 2.190 121.133 119.070 -0.211 0.000 2.972 106 H HA -0.020 4.539 4.556 0.004 0.000 0.343 106 H C 0.348 175.495 175.328 -0.301 0.000 1.054 106 H CA 0.141 56.050 56.048 -0.231 0.000 1.412 106 H CB 1.049 30.689 29.762 -0.203 0.000 1.385 106 H HN -0.162 nan 8.280 nan 0.000 0.600 107 V N 3.144 122.830 119.914 -0.381 0.000 2.720 107 V HA -0.063 4.059 4.120 0.004 0.000 0.307 107 V C 1.653 177.509 176.094 -0.397 0.000 1.071 107 V CA 0.375 62.357 62.300 -0.529 0.000 1.199 107 V CB 0.004 31.155 31.823 -1.119 0.000 0.900 107 V HN 0.926 nan 8.190 nan 0.000 0.494 108 T N 0.817 115.129 114.554 -0.403 0.000 3.051 108 T HA -0.140 4.213 4.350 0.004 0.000 0.269 108 T C 1.159 175.619 174.700 -0.400 0.000 1.127 108 T CA 1.574 63.509 62.100 -0.274 0.000 1.107 108 T CB -0.700 68.075 68.868 -0.155 0.000 0.898 108 T HN 1.066 nan 8.240 nan 0.000 0.517 109 Y N 2.003 122.045 120.300 -0.430 0.000 2.466 109 Y HA 0.546 5.099 4.550 0.005 0.000 0.272 109 Y C 0.642 175.861 175.900 -1.136 0.000 1.169 109 Y CA -1.235 56.447 58.100 -0.696 0.000 1.285 109 Y CB -0.615 37.608 38.460 -0.396 0.000 1.078 109 Y HN 0.444 nan 8.280 nan 0.000 0.523 110 S N -1.728 113.503 115.700 -0.781 0.000 2.790 110 S HA 0.952 5.424 4.470 0.004 0.000 0.292 110 S C -0.156 174.167 174.600 -0.461 0.000 1.197 110 S CA -0.391 57.455 58.200 -0.590 0.000 0.851 110 S CB 1.748 64.902 63.200 -0.076 0.000 1.217 110 S HN 0.837 nan 8.310 nan 0.000 0.526 111 G N -0.075 108.522 108.800 -0.338 0.000 2.364 111 G HA2 0.425 4.387 3.960 0.004 0.000 0.286 111 G HA3 0.425 4.387 3.960 0.004 0.000 0.286 111 G C -1.154 173.544 174.900 -0.336 0.000 1.241 111 G CA -0.120 44.582 45.100 -0.663 0.000 0.887 111 G HN 0.567 nan 8.290 nan 0.000 0.484 112 D N 0.190 120.348 120.400 -0.404 0.000 2.234 112 D HA 0.455 5.097 4.640 0.004 0.000 0.205 112 D C 0.985 177.204 176.300 -0.134 0.000 0.962 112 D CA 1.710 55.455 54.000 -0.425 0.000 0.855 112 D CB 0.435 40.551 40.800 -1.141 0.000 0.951 112 D HN 0.664 nan 8.370 nan 0.000 0.500 113 A N 0.050 122.907 122.820 0.061 0.000 2.549 113 A HA 0.536 4.859 4.320 0.004 0.000 0.297 113 A C -1.378 176.428 177.584 0.369 0.000 1.061 113 A CA -0.684 51.527 52.037 0.291 0.000 0.690 113 A CB 1.604 20.882 19.000 0.464 0.000 1.287 113 A HN -0.006 nan 8.150 nan 0.000 0.402 114 E N 1.795 122.145 120.200 0.250 0.000 2.218 114 E HA 0.580 4.933 4.350 0.004 0.000 0.263 114 E C -1.925 174.734 176.600 0.099 0.000 0.879 114 E CA -0.476 55.942 56.400 0.029 0.000 0.762 114 E CB 1.415 31.092 29.700 -0.038 0.000 1.166 114 E HN 0.667 nan 8.360 nan 0.000 0.415 115 L N 5.973 127.276 121.223 0.133 0.000 2.305 115 L HA 0.522 4.865 4.340 0.004 0.000 0.284 115 L C -0.948 176.004 176.870 0.136 0.000 1.013 115 L CA -0.479 54.503 54.840 0.237 0.000 0.819 115 L CB 0.934 43.249 42.059 0.426 0.000 1.227 115 L HN 0.677 nan 8.230 nan 0.000 0.417 116 M N 5.959 125.678 119.600 0.199 0.000 2.508 116 M HA 0.502 4.985 4.480 0.004 0.000 0.327 116 M C -1.040 175.465 176.300 0.342 0.000 1.160 116 M CA -0.537 54.912 55.300 0.249 0.000 0.980 116 M CB 2.372 35.183 32.600 0.351 0.000 1.693 116 M HN 0.452 nan 8.290 nan 0.000 0.452 117 I N 1.656 122.434 120.570 0.347 0.000 2.476 117 I HA 0.270 4.442 4.170 0.004 0.000 0.281 117 I C -1.513 174.972 176.117 0.612 0.000 1.040 117 I CA -0.404 61.083 61.300 0.313 0.000 1.094 117 I CB 1.196 39.050 38.000 -0.243 0.000 1.219 117 I HN 0.585 nan 8.210 nan 0.000 0.450 118 W N 6.841 128.369 121.300 0.381 0.000 2.331 118 W HA 0.404 5.066 4.660 0.004 0.000 0.306 118 W C 0.698 177.494 176.519 0.461 0.000 1.162 118 W CA -0.601 56.967 57.345 0.373 0.000 1.232 118 W CB 0.571 30.195 29.460 0.274 0.000 1.235 118 W HN 0.463 nan 8.180 nan 0.000 0.479 119 L N 2.277 123.864 121.223 0.608 0.000 2.357 119 L HA 0.168 4.511 4.340 0.004 0.000 0.211 119 L C 0.900 177.991 176.870 0.367 0.000 1.075 119 L CA 0.655 55.797 54.840 0.504 0.000 0.830 119 L CB -0.137 42.234 42.059 0.521 0.000 0.996 119 L HN 0.359 nan 8.230 nan 0.000 0.467 120 N N 0.104 119.029 118.700 0.375 0.000 2.825 120 N HA 0.389 5.132 4.740 0.004 0.000 0.253 120 N C -1.782 173.851 175.510 0.206 0.000 1.426 120 N CA -0.398 52.827 53.050 0.290 0.000 0.851 120 N CB 2.386 41.081 38.487 0.347 0.000 1.470 120 N HN 0.007 nan 8.380 nan 0.000 0.517 121 K N 0.158 120.513 120.400 -0.075 0.000 2.711 121 K HA 0.411 4.734 4.320 0.004 0.000 0.294 121 K C -1.904 174.194 176.600 -0.837 0.000 1.037 121 K CA -0.890 55.088 56.287 -0.515 0.000 0.858 121 K CB 1.414 33.815 32.500 -0.164 0.000 1.521 121 K HN 0.473 nan 8.250 nan 0.000 0.386 122 N N -0.230 117.752 118.700 -1.197 0.000 2.329 122 N HA 0.516 5.258 4.740 0.004 0.000 0.282 122 N C -0.794 174.397 175.510 -0.533 0.000 1.198 122 N CA 0.637 53.228 53.050 -0.764 0.000 0.790 122 N CB 2.210 40.240 38.487 -0.762 0.000 1.579 122 N HN 1.068 nan 8.380 nan 0.000 0.475 123 G N 1.714 110.343 108.800 -0.284 0.000 2.795 123 G HA2 -0.218 3.745 3.960 0.004 0.000 0.664 123 G HA3 -0.218 3.745 3.960 0.004 0.000 0.664 123 G C -0.751 174.038 174.900 -0.185 0.000 1.381 123 G CA -0.398 44.582 45.100 -0.199 0.000 0.853 123 G HN 0.681 nan 8.290 nan 0.000 0.545 124 D N -0.448 119.861 120.400 -0.151 0.000 3.168 124 D HA 0.431 5.073 4.640 0.004 0.000 0.255 124 D C 0.892 177.092 176.300 -0.167 0.000 1.314 124 D CA -0.118 53.808 54.000 -0.123 0.000 0.900 124 D CB 0.383 41.138 40.800 -0.075 0.000 1.072 124 D HN 0.440 nan 8.370 nan 0.000 0.487 125 V N 1.608 121.378 119.914 -0.239 0.000 2.637 125 V HA 0.271 4.394 4.120 0.004 0.000 0.296 125 V C 0.498 176.541 176.094 -0.085 0.000 1.046 125 V CA 0.254 62.355 62.300 -0.331 0.000 1.066 125 V CB 1.222 32.685 31.823 -0.601 0.000 0.968 125 V HN 0.323 nan 8.190 nan 0.000 0.483 126 M N 5.442 124.977 119.600 -0.109 0.000 2.619 126 M HA 0.508 4.991 4.480 0.004 0.000 0.297 126 M C -2.592 173.517 176.300 -0.317 0.000 1.229 126 M CA -1.663 53.458 55.300 -0.299 0.000 0.860 126 M CB 2.577 34.949 32.600 -0.381 0.000 1.741 126 M HN 0.382 nan 8.290 nan 0.000 0.462 127 P HA 0.248 nan 4.420 nan 0.000 0.273 127 P C -1.080 176.026 177.300 -0.324 0.000 1.250 127 P CA -0.219 62.452 63.100 -0.714 0.000 0.793 127 P CB 0.360 31.258 31.700 -1.337 0.000 1.011 128 I N 0.663 121.184 120.570 -0.083 0.000 2.322 128 I HA 0.501 4.674 4.170 0.004 0.000 0.292 128 I C 1.053 177.162 176.117 -0.012 0.000 1.060 128 I CA 0.871 62.166 61.300 -0.009 0.000 1.309 128 I CB -0.289 37.743 38.000 0.055 0.000 1.415 128 I HN 0.585 nan 8.210 nan 0.000 0.492 129 G N 3.817 112.647 108.800 0.050 0.000 2.340 129 G HA2 0.033 3.996 3.960 0.004 0.000 0.282 129 G HA3 0.033 3.996 3.960 0.004 0.000 0.282 129 G C -1.349 173.723 174.900 0.287 0.000 1.312 129 G CA -0.877 44.286 45.100 0.105 0.000 0.942 129 G HN 0.446 nan 8.290 nan 0.000 0.495 130 S N -0.541 115.287 115.700 0.213 0.000 2.509 130 S HA 0.659 5.132 4.470 0.004 0.000 0.297 130 S C 0.221 174.765 174.600 -0.093 0.000 1.118 130 S CA -0.696 57.581 58.200 0.127 0.000 1.074 130 S CB 1.917 65.141 63.200 0.041 0.000 1.038 130 S HN 0.770 nan 8.310 nan 0.000 0.498 131 R N 1.685 121.842 120.500 -0.571 0.000 2.316 131 R HA 0.289 4.631 4.340 0.004 0.000 0.314 131 R C 0.637 176.662 176.300 -0.459 0.000 1.069 131 R CA -0.089 55.385 56.100 -1.043 0.000 0.959 131 R CB 0.106 29.546 30.300 -1.433 0.000 0.987 131 R HN 0.647 nan 8.270 nan 0.000 0.446 132 V N 0.826 120.540 119.914 -0.333 0.000 3.562 132 V HA 0.579 4.702 4.120 0.004 0.000 0.270 132 V C 0.231 176.253 176.094 -0.119 0.000 1.418 132 V CA 0.509 62.722 62.300 -0.145 0.000 1.033 132 V CB 0.166 31.977 31.823 -0.019 0.000 0.820 132 V HN 0.716 nan 8.190 nan 0.000 0.441 133 A N -0.367 122.363 122.820 -0.151 0.000 2.566 133 A HA 0.764 5.087 4.320 0.004 0.000 0.290 133 A C -0.618 176.928 177.584 -0.062 0.000 1.071 133 A CA -0.045 51.943 52.037 -0.081 0.000 0.658 133 A CB 1.175 20.156 19.000 -0.032 0.000 1.285 133 A HN 0.199 nan 8.150 nan 0.000 0.427 134 T N 0.322 114.871 114.554 -0.008 0.000 2.841 134 T HA 0.679 5.031 4.350 0.004 0.000 0.283 134 T C -1.169 173.585 174.700 0.090 0.000 1.000 134 T CA -0.518 61.613 62.100 0.052 0.000 0.977 134 T CB 1.502 70.386 68.868 0.028 0.000 0.979 134 T HN 1.597 nan 8.240 nan 0.000 0.446 135 V N 2.105 122.124 119.914 0.175 0.000 2.971 135 V HA 0.469 4.591 4.120 0.004 0.000 0.309 135 V C -1.333 174.899 176.094 0.230 0.000 1.130 135 V CA -0.834 61.566 62.300 0.168 0.000 0.964 135 V CB 2.284 34.209 31.823 0.171 0.000 1.029 135 V HN 0.942 nan 8.190 nan 0.000 0.427 136 E N 5.702 125.987 120.200 0.142 0.000 2.130 136 E HA 0.563 4.916 4.350 0.004 0.000 0.284 136 E C -1.226 175.438 176.600 0.106 0.000 1.018 136 E CA -0.191 56.299 56.400 0.151 0.000 0.817 136 E CB 1.383 31.127 29.700 0.073 0.000 1.078 136 E HN 0.468 nan 8.360 nan 0.000 0.396 137 L N 1.374 122.716 121.223 0.198 0.000 2.422 137 L HA 0.485 4.827 4.340 0.004 0.000 0.264 137 L C 0.190 177.113 176.870 0.088 0.000 0.984 137 L CA -0.969 53.809 54.840 -0.102 0.000 0.819 137 L CB 1.930 43.535 42.059 -0.757 0.000 1.330 137 L HN 0.696 nan 8.230 nan 0.000 0.410 138 A N 2.209 125.007 122.820 -0.037 0.000 2.640 138 A HA -0.044 4.279 4.320 0.004 0.000 0.300 138 A C 1.209 178.909 177.584 0.195 0.000 1.499 138 A CA 1.126 53.212 52.037 0.081 0.000 0.759 138 A CB -1.935 17.135 19.000 0.118 0.000 1.048 138 A HN 1.910 nan 8.150 nan 0.000 0.450 139 G N -3.379 105.504 108.800 0.139 0.000 2.198 139 G HA2 0.301 4.263 3.960 0.004 0.000 0.260 139 G HA3 0.301 4.263 3.960 0.004 0.000 0.260 139 G C 0.561 175.534 174.900 0.122 0.000 1.025 139 G CA 1.289 46.457 45.100 0.115 0.000 0.769 139 G HN 2.808 nan 8.290 nan 0.000 0.507 140 A N -1.840 121.085 122.820 0.175 0.000 2.588 140 A HA 0.939 5.262 4.320 0.004 0.000 0.290 140 A C -0.212 177.332 177.584 -0.066 0.000 1.136 140 A CA 0.283 52.310 52.037 -0.018 0.000 0.681 140 A CB 1.106 19.975 19.000 -0.218 0.000 1.282 140 A HN 0.831 nan 8.150 nan 0.000 0.421 141 T N 0.666 115.039 114.554 -0.301 0.000 2.823 141 T HA 0.603 4.956 4.350 0.004 0.000 0.279 141 T C -1.538 172.962 174.700 -0.332 0.000 0.998 141 T CA 0.268 62.278 62.100 -0.150 0.000 0.994 141 T CB 0.359 69.191 68.868 -0.060 0.000 0.960 141 T HN 0.466 nan 8.240 nan 0.000 0.448 142 W N 1.338 122.737 121.300 0.165 0.000 2.957 142 W HA 0.441 5.103 4.660 0.004 0.000 0.336 142 W C -0.120 176.516 176.519 0.195 0.000 1.087 142 W CA -0.976 56.520 57.345 0.250 0.000 1.235 142 W CB 0.874 30.584 29.460 0.417 0.000 1.399 142 W HN 0.536 nan 8.180 nan 0.000 0.480 143 E N 1.427 121.850 120.200 0.372 0.000 2.338 143 E HA 0.331 4.684 4.350 0.004 0.000 0.272 143 E C -0.658 176.063 176.600 0.200 0.000 1.029 143 E CA -0.441 56.078 56.400 0.197 0.000 0.872 143 E CB 1.280 31.094 29.700 0.190 0.000 1.015 143 E HN 0.136 nan 8.360 nan 0.000 0.417 144 V N 3.688 123.588 119.914 -0.023 0.000 2.370 144 V HA 0.265 4.388 4.120 0.004 0.000 0.279 144 V C -0.787 175.190 176.094 -0.195 0.000 1.029 144 V CA -0.750 61.468 62.300 -0.137 0.000 0.870 144 V CB 0.169 31.905 31.823 -0.145 0.000 0.984 144 V HN 0.596 nan 8.190 nan 0.000 0.451 145 W N 4.009 125.199 121.300 -0.185 0.000 2.666 145 W HA 0.684 5.347 4.660 0.004 0.000 0.334 145 W C -0.825 175.642 176.519 -0.086 0.000 1.051 145 W CA -0.689 56.580 57.345 -0.127 0.000 1.224 145 W CB 1.469 30.817 29.460 -0.187 0.000 1.405 145 W HN 0.548 nan 8.180 nan 0.000 0.513 146 Y N 1.827 122.121 120.300 -0.010 0.000 2.433 146 Y HA 0.724 5.277 4.550 0.005 0.000 0.337 146 Y C -1.103 174.733 175.900 -0.106 0.000 1.026 146 Y CA -1.563 56.418 58.100 -0.198 0.000 1.037 146 Y CB 1.364 39.529 38.460 -0.492 0.000 1.245 146 Y HN 0.544 nan 8.280 nan 0.000 0.443 147 A N 4.791 127.158 122.820 -0.756 0.000 2.319 147 A HA 0.419 4.741 4.320 0.004 0.000 0.310 147 A C -1.274 175.793 177.584 -0.862 0.000 1.152 147 A CA -0.610 51.061 52.037 -0.609 0.000 0.783 147 A CB 0.761 19.613 19.000 -0.248 0.000 1.184 147 A HN 0.707 nan 8.150 nan 0.000 0.474 148 D N 3.085 123.092 120.400 -0.655 0.000 2.772 148 D HA 0.020 4.662 4.640 0.004 0.000 0.273 148 D C 0.552 176.765 176.300 -0.144 0.000 1.233 148 D CA -0.289 53.504 54.000 -0.345 0.000 0.984 148 D CB 0.278 40.992 40.800 -0.144 0.000 1.000 148 D HN 0.618 nan 8.370 nan 0.000 0.514 149 N N 1.674 120.302 118.700 -0.120 0.000 2.142 149 N HA -0.068 4.675 4.740 0.004 0.000 0.186 149 N C 1.135 176.636 175.510 -0.016 0.000 1.023 149 N CA 1.764 54.783 53.050 -0.052 0.000 0.852 149 N CB 0.069 38.537 38.487 -0.032 0.000 0.998 149 N HN 0.395 nan 8.380 nan 0.000 0.424 150 G N -0.877 107.919 108.800 -0.007 0.000 2.718 150 G HA2 0.337 4.300 3.960 0.004 0.000 0.123 150 G HA3 0.337 4.300 3.960 0.004 0.000 0.123 150 G C 0.691 175.605 174.900 0.025 0.000 1.042 150 G CA 0.448 45.556 45.100 0.014 0.000 1.397 150 G HN 0.496 nan 8.290 nan 0.000 0.611 151 A N -0.285 122.548 122.820 0.022 0.000 2.066 151 A HA 0.575 4.898 4.320 0.004 0.000 0.218 151 A C 1.162 178.759 177.584 0.021 0.000 1.157 151 A CA 1.700 53.751 52.037 0.024 0.000 0.670 151 A CB -0.231 18.782 19.000 0.021 0.000 0.804 151 A HN 0.670 nan 8.150 nan 0.000 0.453 152 M N 0.634 120.249 119.600 0.025 0.000 2.263 152 M HA 0.373 4.856 4.480 0.004 0.000 0.295 152 M C -1.883 174.439 176.300 0.036 0.000 1.028 152 M CA -0.766 54.557 55.300 0.038 0.000 0.921 152 M CB 1.342 33.975 32.600 0.054 0.000 1.601 152 M HN 0.090 nan 8.290 nan 0.000 0.440 153 N N 2.809 121.560 118.700 0.085 0.000 2.520 153 N HA 0.407 5.150 4.740 0.004 0.000 0.273 153 N C -1.280 174.263 175.510 0.054 0.000 1.155 153 N CA -0.125 52.961 53.050 0.061 0.000 0.967 153 N CB 1.385 40.039 38.487 0.278 0.000 1.092 153 N HN 0.438 nan 8.380 nan 0.000 0.457 154 V N 3.143 123.012 119.914 -0.075 0.000 2.444 154 V HA 0.461 4.584 4.120 0.004 0.000 0.294 154 V C -0.285 175.816 176.094 0.012 0.000 1.022 154 V CA -0.711 61.588 62.300 -0.002 0.000 0.850 154 V CB 0.978 32.794 31.823 -0.012 0.000 0.992 154 V HN 0.422 nan 8.190 nan 0.000 0.426 155 I N 3.482 124.122 120.570 0.116 0.000 2.362 155 I HA 0.540 4.713 4.170 0.004 0.000 0.289 155 I C 0.221 176.390 176.117 0.086 0.000 0.994 155 I CA 0.191 61.560 61.300 0.115 0.000 1.158 155 I CB 1.962 40.086 38.000 0.207 0.000 1.315 155 I HN 0.490 nan 8.210 nan 0.000 0.451 156 S N 5.169 120.870 115.700 0.002 0.000 2.478 156 S HA 0.581 5.053 4.470 0.004 0.000 0.312 156 S C -1.038 173.532 174.600 -0.050 0.000 1.094 156 S CA -0.564 57.641 58.200 0.007 0.000 1.081 156 S CB 0.621 63.711 63.200 -0.183 0.000 1.007 156 S HN 0.290 nan 8.310 nan 0.000 0.475 157 Y N 1.464 121.888 120.300 0.207 0.000 2.335 157 Y HA 0.477 5.030 4.550 0.005 0.000 0.339 157 Y C -0.046 176.142 175.900 0.479 0.000 0.987 157 Y CA -0.839 57.467 58.100 0.343 0.000 1.140 157 Y CB 0.876 39.493 38.460 0.263 0.000 1.173 157 Y HN 0.306 nan 8.280 nan 0.000 0.486 158 V N 4.852 125.137 119.914 0.618 0.000 2.357 158 V HA 0.375 4.498 4.120 0.004 0.000 0.284 158 V C 0.108 176.526 176.094 0.540 0.000 1.018 158 V CA -1.278 61.330 62.300 0.513 0.000 0.841 158 V CB 1.279 33.207 31.823 0.175 0.000 0.991 158 V HN 0.677 nan 8.190 nan 0.000 0.437 159 R N 2.464 123.222 120.500 0.430 0.000 2.484 159 R HA 0.075 4.418 4.340 0.004 0.000 0.293 159 R C 1.581 177.852 176.300 -0.048 0.000 1.023 159 R CA 0.635 56.618 56.100 -0.196 0.000 1.037 159 R CB 0.842 30.926 30.300 -0.359 0.000 0.951 159 R HN 0.981 nan 8.270 nan 0.000 0.418 160 T N -0.578 113.906 114.554 -0.116 0.000 2.915 160 T HA -0.054 4.299 4.350 0.004 0.000 0.269 160 T C 0.704 175.384 174.700 -0.033 0.000 1.071 160 T CA 0.881 62.965 62.100 -0.027 0.000 1.132 160 T CB 0.148 68.998 68.868 -0.029 0.000 0.878 160 T HN 0.423 nan 8.240 nan 0.000 0.479 161 T N 4.429 118.933 114.554 -0.084 0.000 2.779 161 T HA 0.502 4.855 4.350 0.004 0.000 0.280 161 T C -2.741 171.944 174.700 -0.024 0.000 0.987 161 T CA -1.423 60.649 62.100 -0.046 0.000 0.966 161 T CB 1.850 70.684 68.868 -0.057 0.000 0.933 161 T HN 0.157 nan 8.240 nan 0.000 0.442 162 P HA 0.265 nan 4.420 nan 0.000 0.272 162 P C -0.336 177.002 177.300 0.062 0.000 1.223 162 P CA -0.146 62.995 63.100 0.068 0.000 0.784 162 P CB 0.782 32.530 31.700 0.080 0.000 0.923 163 T N -0.654 113.960 114.554 0.100 0.000 2.887 163 T HA 0.493 4.846 4.350 0.004 0.000 0.292 163 T C 0.866 175.626 174.700 0.099 0.000 1.087 163 T CA -0.157 61.998 62.100 0.093 0.000 1.009 163 T CB 0.929 69.859 68.868 0.105 0.000 1.203 163 T HN 0.485 nan 8.240 nan 0.000 0.518 164 T N -1.218 113.369 114.554 0.055 0.000 2.985 164 T HA 0.427 4.780 4.350 0.004 0.000 0.254 164 T C 0.518 175.185 174.700 -0.056 0.000 1.021 164 T CA -0.168 61.929 62.100 -0.005 0.000 0.957 164 T CB 0.230 69.088 68.868 -0.017 0.000 1.047 164 T HN 0.419 nan 8.240 nan 0.000 0.511 165 S N 0.478 116.191 115.700 0.022 0.000 2.550 165 S HA 0.693 5.165 4.470 0.004 0.000 0.270 165 S C -1.545 173.136 174.600 0.134 0.000 1.145 165 S CA -0.467 57.757 58.200 0.040 0.000 0.852 165 S CB 1.828 65.039 63.200 0.018 0.000 1.119 165 S HN 0.821 nan 8.310 nan 0.000 0.465 166 V N 0.815 120.844 119.914 0.191 0.000 2.841 166 V HA 0.883 5.005 4.120 0.004 0.000 0.310 166 V C -0.730 175.467 176.094 0.170 0.000 1.090 166 V CA -0.515 61.911 62.300 0.210 0.000 0.930 166 V CB 1.599 33.594 31.823 0.286 0.000 1.014 166 V HN 0.737 nan 8.190 nan 0.000 0.425 167 T N 3.132 117.764 114.554 0.130 0.000 2.840 167 T HA 0.510 4.863 4.350 0.004 0.000 0.287 167 T C -0.231 174.516 174.700 0.079 0.000 0.991 167 T CA -0.167 61.989 62.100 0.094 0.000 0.964 167 T CB 0.976 69.886 68.868 0.071 0.000 0.954 167 T HN 0.970 nan 8.240 nan 0.000 0.438 168 E N 0.909 121.144 120.200 0.058 0.000 2.360 168 E HA -0.188 4.164 4.350 0.004 0.000 0.238 168 E C -0.063 176.568 176.600 0.052 0.000 1.186 168 E CA 0.062 56.485 56.400 0.038 0.000 0.719 168 E CB -1.120 28.598 29.700 0.031 0.000 1.236 168 E HN 0.547 nan 8.360 nan 0.000 0.386 169 L N 1.705 122.968 121.223 0.068 0.000 2.540 169 L HA 0.038 4.380 4.340 0.004 0.000 0.276 169 L C 0.423 177.323 176.870 0.050 0.000 1.212 169 L CA 0.515 55.406 54.840 0.085 0.000 0.893 169 L CB 0.565 42.668 42.059 0.074 0.000 1.138 169 L HN -0.029 nan 8.230 nan 0.000 0.491 170 D N 4.627 125.079 120.400 0.087 0.000 2.422 170 D HA 0.090 4.733 4.640 0.004 0.000 0.227 170 D C 1.013 177.384 176.300 0.119 0.000 1.190 170 D CA 0.097 54.135 54.000 0.063 0.000 0.905 170 D CB 0.323 41.142 40.800 0.032 0.000 1.034 170 D HN 0.662 nan 8.370 nan 0.000 0.507 171 L N 3.142 124.403 121.223 0.063 0.000 2.217 171 L HA -0.044 4.299 4.340 0.004 0.000 0.211 171 L C 2.399 179.349 176.870 0.134 0.000 1.107 171 L CA 0.553 55.435 54.840 0.070 0.000 0.783 171 L CB -0.146 41.878 42.059 -0.057 0.000 0.919 171 L HN 0.377 nan 8.230 nan 0.000 0.442 172 K N 0.649 121.096 120.400 0.079 0.000 2.148 172 K HA -0.159 4.163 4.320 0.004 0.000 0.204 172 K C 2.127 178.730 176.600 0.004 0.000 1.050 172 K CA 1.096 57.417 56.287 0.057 0.000 0.942 172 K CB 0.029 32.550 32.500 0.035 0.000 0.724 172 K HN 0.276 nan 8.250 nan 0.000 0.446 173 A N 0.729 123.523 122.820 -0.044 0.000 1.908 173 A HA -0.166 4.156 4.320 0.004 0.000 0.218 173 A C 1.849 179.231 177.584 -0.336 0.000 1.181 173 A CA 1.420 53.333 52.037 -0.207 0.000 0.627 173 A CB -0.718 18.094 19.000 -0.313 0.000 0.818 173 A HN 0.306 nan 8.150 nan 0.000 0.445 174 F N -0.157 119.596 119.950 -0.329 0.000 2.113 174 F HA -0.047 4.483 4.527 0.004 0.000 0.297 174 F C 2.179 177.833 175.800 -0.242 0.000 1.103 174 F CA 1.174 58.869 58.000 -0.509 0.000 1.248 174 F CB -0.562 38.023 39.000 -0.691 0.000 0.999 174 F HN 0.094 nan 8.300 nan 0.000 0.475 175 I N 0.223 120.847 120.570 0.090 0.000 2.118 175 I HA -0.332 3.840 4.170 0.004 0.000 0.241 175 I C 2.032 178.133 176.117 -0.027 0.000 1.070 175 I CA 1.558 62.898 61.300 0.066 0.000 1.327 175 I CB -0.525 37.564 38.000 0.148 0.000 1.034 175 I HN 0.098 nan 8.210 nan 0.000 0.405 176 D N 0.402 120.774 120.400 -0.046 0.000 2.144 176 D HA -0.223 4.420 4.640 0.004 0.000 0.199 176 D C 1.737 177.978 176.300 -0.098 0.000 0.984 176 D CA 1.564 55.517 54.000 -0.080 0.000 0.834 176 D CB -0.439 40.312 40.800 -0.081 0.000 0.955 176 D HN 0.429 nan 8.370 nan 0.000 0.465 177 D N 0.266 120.606 120.400 -0.100 0.000 2.097 177 D HA -0.097 4.546 4.640 0.004 0.000 0.195 177 D C 1.979 178.256 176.300 -0.038 0.000 0.989 177 D CA 1.647 55.604 54.000 -0.073 0.000 0.827 177 D CB 0.022 40.778 40.800 -0.073 0.000 0.966 177 D HN 0.082 nan 8.370 nan 0.000 0.456 178 A N -0.161 122.689 122.820 0.050 0.000 1.933 178 A HA -0.102 4.220 4.320 0.004 0.000 0.218 178 A C 2.442 179.931 177.584 -0.157 0.000 1.175 178 A CA 1.396 53.455 52.037 0.037 0.000 0.628 178 A CB -0.763 18.342 19.000 0.176 0.000 0.814 178 A HN 0.247 nan 8.150 nan 0.000 0.444 179 V N -0.262 119.551 119.914 -0.167 0.000 2.343 179 V HA -0.236 3.887 4.120 0.004 0.000 0.247 179 V C 3.038 178.989 176.094 -0.238 0.000 1.051 179 V CA 1.889 64.057 62.300 -0.221 0.000 1.036 179 V CB -1.113 30.595 31.823 -0.191 0.000 0.654 179 V HN 0.611 nan 8.190 nan 0.000 0.451 180 A N -0.078 122.616 122.820 -0.210 0.000 1.972 180 A HA -0.199 4.124 4.320 0.004 0.000 0.219 180 A C 2.300 179.710 177.584 -0.289 0.000 1.169 180 A CA 1.544 53.455 52.037 -0.209 0.000 0.635 180 A CB -0.455 18.447 19.000 -0.163 0.000 0.810 180 A HN 0.531 nan 8.150 nan 0.000 0.446 181 R N -1.503 118.742 120.500 -0.425 0.000 2.276 181 R HA 0.144 4.487 4.340 0.004 0.000 0.203 181 R C 1.311 177.145 176.300 -0.777 0.000 1.017 181 R CA 0.561 56.233 56.100 -0.714 0.000 1.010 181 R CB -0.147 29.442 30.300 -1.184 0.000 0.900 181 R HN 0.708 nan 8.270 nan 0.000 0.469 182 G N -0.120 108.375 108.800 -0.509 0.000 2.141 182 G HA2 -0.274 3.689 3.960 0.004 0.000 0.242 182 G HA3 -0.274 3.689 3.960 0.004 0.000 0.242 182 G C 0.291 175.077 174.900 -0.189 0.000 0.982 182 G CA 0.034 44.941 45.100 -0.322 0.000 0.662 182 G HN 0.288 nan 8.290 nan 0.000 0.527 183 Y N -0.277 119.885 120.300 -0.230 0.000 2.475 183 Y HA 0.488 5.041 4.550 0.005 0.000 0.289 183 Y C 1.737 177.570 175.900 -0.111 0.000 1.121 183 Y CA -0.375 57.634 58.100 -0.152 0.000 1.257 183 Y CB 0.282 38.647 38.460 -0.159 0.000 1.026 183 Y HN 0.347 nan 8.280 nan 0.000 0.555 184 I N 0.239 120.712 120.570 -0.163 0.000 2.533 184 I HA 0.317 4.489 4.170 0.004 0.000 0.290 184 I C -0.318 175.358 176.117 -0.736 0.000 1.056 184 I CA -0.930 60.112 61.300 -0.430 0.000 1.057 184 I CB 2.277 40.047 38.000 -0.382 0.000 1.240 184 I HN -0.272 nan 8.210 nan 0.000 0.423 185 R N 6.137 125.757 120.500 -1.468 0.000 2.357 185 R HA 0.268 4.611 4.340 0.004 0.000 0.296 185 R C -1.714 174.191 176.300 -0.658 0.000 1.052 185 R CA -1.400 54.007 56.100 -1.156 0.000 0.988 185 R CB 0.908 30.281 30.300 -1.545 0.000 1.025 185 R HN 0.292 nan 8.270 nan 0.000 0.469 186 P HA -0.146 nan 4.420 nan 0.000 0.219 186 P C -0.009 177.206 177.300 -0.142 0.000 1.146 186 P CA 1.157 64.134 63.100 -0.204 0.000 0.808 186 P CB 0.342 31.944 31.700 -0.163 0.000 0.779 187 E N -2.274 117.834 120.200 -0.153 0.000 2.427 187 E HA -0.075 4.277 4.350 0.004 0.000 0.196 187 E C 0.301 176.915 176.600 0.025 0.000 1.028 187 E CA 0.265 56.622 56.400 -0.073 0.000 0.864 187 E CB -0.610 29.084 29.700 -0.010 0.000 0.813 187 E HN 0.292 nan 8.360 nan 0.000 0.514 188 W N 0.696 121.947 121.300 -0.081 0.000 2.150 188 W HA 0.177 4.840 4.660 0.004 0.000 0.341 188 W C 0.083 176.601 176.519 -0.002 0.000 1.276 188 W CA -1.111 56.244 57.345 0.016 0.000 1.238 188 W CB -0.352 29.176 29.460 0.114 0.000 1.128 188 W HN -0.014 nan 8.180 nan 0.000 0.581 189 Y N 2.094 122.605 120.300 0.351 0.000 2.310 189 Y HA 0.279 4.832 4.550 0.004 0.000 0.326 189 Y C 0.429 176.474 175.900 0.242 0.000 1.151 189 Y CA -0.978 57.263 58.100 0.234 0.000 1.195 189 Y CB 0.657 39.187 38.460 0.115 0.000 1.210 189 Y HN 0.066 nan 8.280 nan 0.000 0.483 190 L N 4.569 125.978 121.223 0.310 0.000 2.315 190 L HA 0.257 4.599 4.340 0.004 0.000 0.283 190 L C -0.354 176.519 176.870 0.006 0.000 1.089 190 L CA 0.484 55.346 54.840 0.037 0.000 0.833 190 L CB -0.048 42.045 42.059 0.056 0.000 1.170 190 L HN 0.817 nan 8.230 nan 0.000 0.442 191 L N 3.213 124.388 121.223 -0.079 0.000 2.200 191 L HA 0.266 4.609 4.340 0.004 0.000 0.200 191 L C 0.666 177.504 176.870 -0.055 0.000 1.072 191 L CA 0.711 55.524 54.840 -0.045 0.000 0.787 191 L CB -0.260 41.774 42.059 -0.042 0.000 0.957 191 L HN 0.840 nan 8.230 nan 0.000 0.459 192 S N -1.750 113.937 115.700 -0.022 0.000 2.567 192 S HA 0.624 5.097 4.470 0.004 0.000 0.270 192 S C -1.044 173.616 174.600 0.099 0.000 1.152 192 S CA -0.869 57.357 58.200 0.043 0.000 0.835 192 S CB 2.227 65.474 63.200 0.078 0.000 1.115 192 S HN -0.200 nan 8.310 nan 0.000 0.459 193 V N 2.681 122.718 119.914 0.204 0.000 2.487 193 V HA 0.708 4.831 4.120 0.004 0.000 0.298 193 V C -0.468 175.779 176.094 0.255 0.000 1.028 193 V CA -0.450 61.999 62.300 0.248 0.000 0.860 193 V CB 1.295 33.325 31.823 0.345 0.000 0.991 193 V HN 1.024 nan 8.190 nan 0.000 0.427 194 Q N 2.308 122.191 119.800 0.137 0.000 2.456 194 Q HA 0.826 5.168 4.340 0.004 0.000 0.283 194 Q C -1.243 174.553 176.000 -0.340 0.000 1.084 194 Q CA -0.733 55.018 55.803 -0.086 0.000 0.801 194 Q CB 2.836 31.568 28.738 -0.010 0.000 1.434 194 Q HN 0.520 nan 8.270 nan 0.000 0.419 195 T N -0.908 113.149 114.554 -0.830 0.000 2.883 195 T HA 0.841 5.194 4.350 0.004 0.000 0.301 195 T C -0.751 173.289 174.700 -1.100 0.000 1.158 195 T CA 0.373 61.749 62.100 -1.207 0.000 1.007 195 T CB 1.826 69.288 68.868 -2.343 0.000 1.186 195 T HN 1.066 nan 8.240 nan 0.000 0.499 196 G N 1.431 109.654 108.800 -0.962 0.000 2.399 196 G HA2 0.429 4.391 3.960 0.004 0.000 0.256 196 G HA3 0.429 4.391 3.960 0.004 0.000 0.256 196 G C -2.226 172.367 174.900 -0.511 0.000 1.236 196 G CA -0.663 43.986 45.100 -0.750 0.000 0.914 196 G HN 0.607 nan 8.290 nan 0.000 0.482 197 F N 1.543 121.621 119.950 0.213 0.000 2.507 197 F HA 0.491 5.020 4.527 0.004 0.000 0.328 197 F C 0.119 176.160 175.800 0.402 0.000 1.136 197 F CA -0.708 57.483 58.000 0.319 0.000 0.930 197 F CB 2.288 41.397 39.000 0.182 0.000 1.166 197 F HN 0.250 nan 8.300 nan 0.000 0.436 198 E N 4.630 125.131 120.200 0.502 0.000 2.223 198 E HA 0.350 4.703 4.350 0.004 0.000 0.282 198 E C -0.832 175.901 176.600 0.222 0.000 1.046 198 E CA -0.249 56.297 56.400 0.243 0.000 0.857 198 E CB 1.097 30.793 29.700 -0.007 0.000 1.055 198 E HN 0.510 nan 8.360 nan 0.000 0.409 199 L N 3.772 125.011 121.223 0.027 0.000 2.307 199 L HA 0.318 4.660 4.340 0.004 0.000 0.284 199 L C 0.057 176.822 176.870 -0.175 0.000 1.023 199 L CA -0.444 54.463 54.840 0.111 0.000 0.810 199 L CB 0.555 42.691 42.059 0.128 0.000 1.231 199 L HN 0.587 nan 8.230 nan 0.000 0.423 200 F N -0.436 119.563 119.950 0.082 0.000 2.479 200 F HA 0.179 4.708 4.527 0.004 0.000 0.280 200 F C 0.966 176.811 175.800 0.074 0.000 0.982 200 F CA 0.022 58.038 58.000 0.026 0.000 1.276 200 F CB 0.305 39.320 39.000 0.025 0.000 1.137 200 F HN 0.265 nan 8.300 nan 0.000 0.660 201 T N 0.503 115.259 114.554 0.337 0.000 2.840 201 T HA 0.562 4.915 4.350 0.004 0.000 0.287 201 T C 0.249 175.090 174.700 0.235 0.000 0.991 201 T CA -0.338 61.902 62.100 0.232 0.000 0.964 201 T CB 1.123 70.089 68.868 0.164 0.000 0.954 201 T HN 0.641 nan 8.240 nan 0.000 0.438 202 G N 2.288 111.190 108.800 0.169 0.000 2.552 202 G HA2 0.169 4.131 3.960 0.004 0.000 0.265 202 G HA3 0.169 4.131 3.960 0.004 0.000 0.265 202 G C 0.661 175.628 174.900 0.112 0.000 1.234 202 G CA 0.574 45.734 45.100 0.100 0.000 0.944 202 G HN 2.009 nan 8.290 nan 0.000 0.568 203 G N -2.150 106.660 108.800 0.016 0.000 2.367 203 G HA2 0.391 4.353 3.960 0.004 0.000 0.181 203 G HA3 0.391 4.353 3.960 0.004 0.000 0.181 203 G C 0.856 175.617 174.900 -0.231 0.000 1.000 203 G CA 1.097 46.108 45.100 -0.148 0.000 0.693 203 G HN 2.523 nan 8.290 nan 0.000 0.480 204 A N 0.326 123.059 122.820 -0.144 0.000 2.520 204 A HA 0.613 4.936 4.320 0.004 0.000 0.245 204 A C 1.853 179.329 177.584 -0.179 0.000 1.072 204 A CA 2.177 54.129 52.037 -0.142 0.000 0.761 204 A CB -0.042 18.899 19.000 -0.099 0.000 1.004 204 A HN 2.348 nan 8.150 nan 0.000 0.499 205 G N 1.386 110.072 108.800 -0.191 0.000 2.278 205 G HA2 -0.173 3.789 3.960 0.004 0.000 0.210 205 G HA3 -0.173 3.789 3.960 0.004 0.000 0.210 205 G C 0.199 174.918 174.900 -0.303 0.000 1.000 205 G CA -0.045 44.935 45.100 -0.201 0.000 0.635 205 G HN 0.799 nan 8.290 nan 0.000 0.495 206 L N 1.258 122.190 121.223 -0.484 0.000 2.490 206 L HA 0.502 4.845 4.340 0.004 0.000 0.274 206 L C 0.946 177.497 176.870 -0.532 0.000 1.201 206 L CA 0.049 54.426 54.840 -0.771 0.000 0.869 206 L CB 0.761 41.943 42.059 -1.461 0.000 1.123 206 L HN 0.389 nan 8.230 nan 0.000 0.484 207 R N 1.892 122.139 120.500 -0.422 0.000 2.628 207 R HA 0.490 4.833 4.340 0.004 0.000 0.288 207 R C -1.121 175.091 176.300 -0.146 0.000 0.980 207 R CA -0.424 55.531 56.100 -0.242 0.000 0.891 207 R CB 1.999 32.188 30.300 -0.185 0.000 1.188 207 R HN 0.615 nan 8.270 nan 0.000 0.450 208 S N 2.366 117.867 115.700 -0.331 0.000 2.472 208 S HA 0.859 5.332 4.470 0.004 0.000 0.303 208 S C -1.351 173.130 174.600 -0.199 0.000 1.099 208 S CA -0.181 57.842 58.200 -0.294 0.000 1.077 208 S CB 1.546 64.306 63.200 -0.734 0.000 1.031 208 S HN 0.760 nan 8.310 nan 0.000 0.487 209 A N 3.271 126.056 122.820 -0.058 0.000 2.606 209 A HA 0.689 5.012 4.320 0.004 0.000 0.293 209 A C -0.764 176.902 177.584 0.138 0.000 1.082 209 A CA -0.620 51.427 52.037 0.017 0.000 0.685 209 A CB 0.729 19.701 19.000 -0.048 0.000 1.284 209 A HN 0.808 nan 8.150 nan 0.000 0.408 210 D N -0.850 119.636 120.400 0.142 0.000 2.708 210 D HA -0.175 4.467 4.640 0.004 0.000 0.236 210 D C -0.393 176.045 176.300 0.231 0.000 1.146 210 D CA 1.537 55.625 54.000 0.147 0.000 0.662 210 D CB -1.312 39.539 40.800 0.086 0.000 1.059 210 D HN 0.566 nan 8.370 nan 0.000 0.428 211 F N 1.597 121.609 119.950 0.104 0.000 2.443 211 F HA 0.378 4.908 4.527 0.005 0.000 0.353 211 F C 0.621 176.352 175.800 -0.116 0.000 1.101 211 F CA -0.277 57.726 58.000 0.006 0.000 1.226 211 F CB 0.823 39.711 39.000 -0.188 0.000 1.140 211 F HN -0.001 nan 8.300 nan 0.000 0.557 212 S N 4.552 119.656 115.700 -0.993 0.000 2.537 212 S HA 0.817 5.289 4.470 0.004 0.000 0.271 212 S C -1.740 172.303 174.600 -0.928 0.000 1.148 212 S CA -0.904 56.805 58.200 -0.819 0.000 0.868 212 S CB 1.348 64.393 63.200 -0.258 0.000 1.115 212 S HN 0.593 nan 8.310 nan 0.000 0.461 213 V N 1.735 121.251 119.914 -0.663 0.000 2.841 213 V HA 0.859 4.982 4.120 0.004 0.000 0.310 213 V C -0.197 175.652 176.094 -0.409 0.000 1.090 213 V CA -0.402 61.639 62.300 -0.433 0.000 0.930 213 V CB 1.992 33.651 31.823 -0.274 0.000 1.014 213 V HN 1.225 nan 8.190 nan 0.000 0.425 214 T N 0.530 114.944 114.554 -0.234 0.000 2.876 214 T HA 0.852 5.205 4.350 0.004 0.000 0.289 214 T C -1.036 173.638 174.700 -0.043 0.000 1.014 214 T CA -0.774 61.225 62.100 -0.169 0.000 0.986 214 T CB 1.855 70.662 68.868 -0.102 0.000 1.021 214 T HN 0.422 nan 8.240 nan 0.000 0.458 215 V N 2.406 122.341 119.914 0.034 0.000 2.577 215 V HA 0.721 4.844 4.120 0.004 0.000 0.303 215 V C -0.440 175.707 176.094 0.090 0.000 1.042 215 V CA -0.625 61.740 62.300 0.109 0.000 0.872 215 V CB 1.536 33.494 31.823 0.226 0.000 0.998 215 V HN 1.080 nan 8.190 nan 0.000 0.423 216 Q N 0.000 119.841 119.800 0.069 0.000 2.315 216 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 216 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 216 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 216 Q HN 0.000 nan 8.270 nan 0.000 0.481