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 2i5b_1_E DATA FIRST_RESID 2 DATA SEQUENCE SMHKALTIAG SDSSGGAGIQ ADLKTFQEKN VYGMTALTVI VAMDPNNSWN DATA SEQUENCE HQVFPIDTDT IRAQLATITD GIGVDAMKTG MLPTVDIIEL AAKTIKEKQL DATA SEQUENCE KNVVIDPVMV CKGANEVLYP EHAQALREQL APLATVITPN LFEASQLSGM DATA SEQUENCE DELKTVDDMI EAAKKIHALG AQYVVITGGG KLKHEKAVDV LYDGETAEVL DATA SEQUENCE ESEMIDTPYT HGAGCTFSAA VTAELAKGAE VKEAIYAAKE FITAAIKESF DATA SEQUENCE PLNQYVGPTK HSALRLN 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 0.000 174.505 174.600 -0.159 0.000 1.055 2 S CA 0.000 58.121 58.200 -0.131 0.000 1.107 2 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 3 M N 2.725 122.208 119.600 -0.195 0.000 2.327 3 M HA 0.467 4.946 4.480 -0.001 0.000 0.298 3 M C -0.654 175.513 176.300 -0.222 0.000 1.065 3 M CA -0.303 54.898 55.300 -0.166 0.000 0.916 3 M CB 1.716 34.288 32.600 -0.046 0.000 1.630 3 M HN 0.358 nan 8.290 nan 0.000 0.442 4 H N 2.089 121.139 119.070 -0.033 0.000 2.757 4 H HA 0.326 4.882 4.556 -0.001 0.000 0.370 4 H C -0.620 174.682 175.328 -0.044 0.000 1.172 4 H CA 0.364 56.381 56.048 -0.051 0.000 1.426 4 H CB 0.794 30.518 29.762 -0.063 0.000 1.438 4 H HN 0.431 nan 8.280 nan 0.000 0.612 5 K N 0.520 120.958 120.400 0.064 0.000 2.371 5 K HA 0.706 5.026 4.320 -0.001 0.000 0.251 5 K C -1.045 175.481 176.600 -0.123 0.000 0.934 5 K CA -0.843 55.452 56.287 0.014 0.000 0.798 5 K CB 2.681 35.205 32.500 0.040 0.000 1.204 5 K HN 0.637 nan 8.250 nan 0.000 0.427 6 A N 2.104 124.760 122.820 -0.273 0.000 2.414 6 A HA 0.634 4.954 4.320 -0.001 0.000 0.306 6 A C -1.726 175.702 177.584 -0.259 0.000 1.054 6 A CA -0.737 51.046 52.037 -0.424 0.000 0.724 6 A CB 1.150 19.552 19.000 -0.996 0.000 1.267 6 A HN 0.610 nan 8.150 nan 0.000 0.418 7 L N 1.441 122.604 121.223 -0.100 0.000 2.309 7 L HA 0.795 5.135 4.340 -0.001 0.000 0.282 7 L C 0.082 177.032 176.870 0.133 0.000 1.036 7 L CA 0.294 55.149 54.840 0.026 0.000 0.806 7 L CB 1.849 43.921 42.059 0.021 0.000 1.220 7 L HN 0.671 nan 8.230 nan 0.000 0.429 8 T N 6.077 120.744 114.554 0.189 0.000 2.792 8 T HA 0.571 4.921 4.350 -0.001 0.000 0.280 8 T C -0.399 174.352 174.700 0.086 0.000 0.990 8 T CA -0.429 61.769 62.100 0.164 0.000 0.960 8 T CB 0.187 69.156 68.868 0.168 0.000 0.939 8 T HN 0.518 nan 8.240 nan 0.000 0.439 9 I N 5.057 125.666 120.570 0.065 0.000 2.310 9 I HA 0.648 4.818 4.170 -0.001 0.000 0.287 9 I C 0.404 176.548 176.117 0.044 0.000 1.073 9 I CA -0.333 60.996 61.300 0.048 0.000 1.216 9 I CB 0.367 38.392 38.000 0.041 0.000 1.415 9 I HN 0.787 nan 8.210 nan 0.000 0.480 10 A N 4.414 127.256 122.820 0.038 0.000 2.515 10 A HA 0.888 5.207 4.320 -0.001 0.000 0.299 10 A C -0.615 176.985 177.584 0.027 0.000 1.179 10 A CA -0.527 51.529 52.037 0.031 0.000 0.656 10 A CB 0.877 19.887 19.000 0.018 0.000 1.306 10 A HN 0.568 nan 8.150 nan 0.000 0.459 11 G N -0.377 108.437 108.800 0.023 0.000 2.441 11 G HA2 0.534 4.493 3.960 -0.001 0.000 0.334 11 G HA3 0.534 4.493 3.960 -0.001 0.000 0.334 11 G C -0.150 174.755 174.900 0.008 0.000 1.161 11 G CA 0.318 45.431 45.100 0.022 0.000 0.935 11 G HN 1.232 nan 8.290 nan 0.000 0.488 12 S N -0.295 115.409 115.700 0.007 0.000 2.499 12 S HA 0.261 4.730 4.470 -0.001 0.000 0.275 12 S C -0.569 174.028 174.600 -0.005 0.000 1.257 12 S CA -0.513 57.685 58.200 -0.003 0.000 1.050 12 S CB 0.942 64.137 63.200 -0.008 0.000 0.937 12 S HN 0.546 nan 8.310 nan 0.000 0.490 13 D N 3.502 123.903 120.400 0.002 0.000 2.412 13 D HA 0.368 5.007 4.640 -0.001 0.000 0.224 13 D C 0.880 177.192 176.300 0.019 0.000 1.093 13 D CA -0.361 53.650 54.000 0.018 0.000 0.850 13 D CB 1.100 41.946 40.800 0.076 0.000 1.046 13 D HN 0.399 nan 8.370 nan 0.000 0.507 14 S N 1.781 117.469 115.700 -0.020 0.000 2.400 14 S HA -0.187 4.283 4.470 -0.001 0.000 0.232 14 S C 1.862 176.484 174.600 0.037 0.000 1.025 14 S CA 1.382 59.570 58.200 -0.021 0.000 0.993 14 S CB -0.167 62.986 63.200 -0.079 0.000 0.808 14 S HN 0.686 nan 8.310 nan 0.000 0.478 15 S N 0.347 116.098 115.700 0.086 0.000 2.522 15 S HA 0.299 4.768 4.470 -0.001 0.000 0.227 15 S C 1.560 176.265 174.600 0.176 0.000 0.986 15 S CA 0.809 59.120 58.200 0.185 0.000 0.929 15 S CB -0.150 63.232 63.200 0.304 0.000 0.769 15 S HN 0.809 nan 8.310 nan 0.000 0.529 16 G N -0.128 108.761 108.800 0.148 0.000 2.157 16 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.239 16 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.239 16 G C 0.714 175.692 174.900 0.129 0.000 0.982 16 G CA 0.038 45.205 45.100 0.112 0.000 0.650 16 G HN 1.084 nan 8.290 nan 0.000 0.527 17 G N -0.722 108.197 108.800 0.198 0.000 2.848 17 G HA2 0.718 4.677 3.960 -0.001 0.000 0.213 17 G HA3 0.718 4.677 3.960 -0.001 0.000 0.213 17 G C 0.670 175.586 174.900 0.027 0.000 1.101 17 G CA 1.671 46.884 45.100 0.188 0.000 0.778 17 G HN 1.557 nan 8.290 nan 0.000 0.536 18 A N -0.871 121.919 122.820 -0.050 0.000 2.468 18 A HA 0.863 5.183 4.320 -0.001 0.000 0.270 18 A C 1.227 178.782 177.584 -0.048 0.000 1.217 18 A CA 0.380 52.336 52.037 -0.136 0.000 0.908 18 A CB 0.093 18.919 19.000 -0.288 0.000 1.423 18 A HN 1.678 nan 8.150 nan 0.000 0.459 19 G N -0.678 108.095 108.800 -0.045 0.000 2.582 19 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.300 19 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.300 19 G C 0.833 175.695 174.900 -0.064 0.000 1.300 19 G CA 0.615 45.694 45.100 -0.034 0.000 0.959 19 G HN 1.195 nan 8.290 nan 0.000 0.548 20 I N 0.622 121.162 120.570 -0.049 0.000 2.147 20 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 20 I C 2.946 179.003 176.117 -0.100 0.000 1.059 20 I CA 2.872 64.133 61.300 -0.064 0.000 1.320 20 I CB -0.871 37.111 38.000 -0.030 0.000 1.021 20 I HN 0.632 nan 8.210 nan 0.000 0.415 21 Q N -0.230 119.522 119.800 -0.080 0.000 2.050 21 Q HA -0.085 4.255 4.340 -0.001 0.000 0.202 21 Q C 2.374 178.264 176.000 -0.183 0.000 0.980 21 Q CA 2.136 57.882 55.803 -0.096 0.000 0.840 21 Q CB -0.696 28.017 28.738 -0.040 0.000 0.898 21 Q HN 0.595 nan 8.270 nan 0.000 0.424 22 A N 0.906 123.628 122.820 -0.163 0.000 1.933 22 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 22 A C 1.610 179.005 177.584 -0.315 0.000 1.175 22 A CA 1.848 53.758 52.037 -0.212 0.000 0.628 22 A CB -0.568 18.423 19.000 -0.015 0.000 0.814 22 A HN 0.279 nan 8.150 nan 0.000 0.444 23 D N 0.107 120.299 120.400 -0.346 0.000 2.097 23 D HA -0.091 4.549 4.640 -0.001 0.000 0.197 23 D C 2.028 177.839 176.300 -0.814 0.000 0.984 23 D CA 1.057 54.658 54.000 -0.665 0.000 0.826 23 D CB -0.420 40.057 40.800 -0.537 0.000 0.973 23 D HN 0.435 nan 8.370 nan 0.000 0.460 24 L N 0.637 121.626 121.223 -0.389 0.000 2.017 24 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 24 L C 2.414 179.192 176.870 -0.153 0.000 1.073 24 L CA 1.270 56.008 54.840 -0.170 0.000 0.745 24 L CB -0.289 41.717 42.059 -0.089 0.000 0.894 24 L HN -0.020 nan 8.230 nan 0.000 0.432 25 K N -0.618 119.641 120.400 -0.234 0.000 2.026 25 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 25 K C 2.084 178.609 176.600 -0.125 0.000 1.048 25 K CA 1.913 58.069 56.287 -0.217 0.000 0.929 25 K CB -0.371 31.860 32.500 -0.449 0.000 0.713 25 K HN 0.252 nan 8.250 nan 0.000 0.439 26 T N 1.096 115.533 114.554 -0.195 0.000 2.652 26 T HA -0.136 4.213 4.350 -0.001 0.000 0.267 26 T C 1.631 176.295 174.700 -0.060 0.000 1.039 26 T CA 1.418 63.458 62.100 -0.101 0.000 1.153 26 T CB -0.443 68.296 68.868 -0.215 0.000 0.863 26 T HN 0.174 nan 8.240 nan 0.000 0.428 27 F N 0.979 120.864 119.950 -0.109 0.000 2.126 27 F HA -0.212 4.315 4.527 -0.001 0.000 0.299 27 F C 2.978 178.741 175.800 -0.062 0.000 1.096 27 F CA 0.886 58.828 58.000 -0.097 0.000 1.255 27 F CB -0.240 38.707 39.000 -0.088 0.000 0.997 27 F HN 0.136 nan 8.300 nan 0.000 0.479 28 Q N 0.790 120.679 119.800 0.148 0.000 2.079 28 Q HA -0.176 4.163 4.340 -0.001 0.000 0.200 28 Q C 1.937 177.995 176.000 0.097 0.000 0.974 28 Q CA 1.439 57.299 55.803 0.095 0.000 0.840 28 Q CB -0.296 28.476 28.738 0.055 0.000 0.898 28 Q HN 0.183 nan 8.270 nan 0.000 0.430 29 E N 0.459 120.730 120.200 0.118 0.000 2.130 29 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 29 E C 0.987 177.661 176.600 0.123 0.000 0.998 29 E CA 1.238 57.736 56.400 0.164 0.000 0.806 29 E CB -0.031 29.860 29.700 0.318 0.000 0.738 29 E HN 0.374 nan 8.360 nan 0.000 0.459 30 K N 0.549 120.987 120.400 0.064 0.000 2.446 30 K HA 0.040 4.359 4.320 -0.001 0.000 0.203 30 K C 0.117 176.747 176.600 0.051 0.000 1.027 30 K CA -0.155 56.151 56.287 0.031 0.000 1.166 30 K CB 0.110 32.575 32.500 -0.058 0.000 0.869 30 K HN -0.051 nan 8.250 nan 0.000 0.504 31 N N 0.825 119.568 118.700 0.072 0.000 2.754 31 N HA -0.158 4.582 4.740 -0.001 0.000 0.248 31 N C -1.487 174.069 175.510 0.078 0.000 1.093 31 N CA 0.414 53.510 53.050 0.075 0.000 0.699 31 N CB -1.227 37.303 38.487 0.071 0.000 1.016 31 N HN -0.057 nan 8.380 nan 0.000 0.552 32 V N 2.103 122.056 119.914 0.064 0.000 2.384 32 V HA 0.245 4.364 4.120 -0.001 0.000 0.287 32 V C 0.182 176.291 176.094 0.025 0.000 1.020 32 V CA -0.877 61.434 62.300 0.019 0.000 0.850 32 V CB 1.088 32.842 31.823 -0.115 0.000 0.987 32 V HN 0.252 nan 8.190 nan 0.000 0.436 33 Y N 4.155 124.415 120.300 -0.066 0.000 2.713 33 Y HA 0.397 4.946 4.550 -0.001 0.000 0.341 33 Y C 0.931 176.773 175.900 -0.096 0.000 1.167 33 Y CA 0.411 58.480 58.100 -0.052 0.000 1.503 33 Y CB 0.367 38.797 38.460 -0.049 0.000 1.199 33 Y HN 0.713 nan 8.280 nan 0.000 0.525 34 G N 6.913 115.513 108.800 -0.332 0.000 2.377 34 G HA2 0.556 4.516 3.960 -0.001 0.000 0.299 34 G HA3 0.556 4.516 3.960 -0.001 0.000 0.299 34 G C -1.117 173.668 174.900 -0.191 0.000 1.150 34 G CA -0.917 44.109 45.100 -0.124 0.000 0.847 34 G HN 0.642 nan 8.290 nan 0.000 0.501 35 M N 1.221 120.809 119.600 -0.019 0.000 2.446 35 M HA 0.368 4.847 4.480 -0.001 0.000 0.294 35 M C -0.394 175.942 176.300 0.061 0.000 1.158 35 M CA -0.713 54.590 55.300 0.006 0.000 0.899 35 M CB 3.071 35.699 32.600 0.046 0.000 1.687 35 M HN 0.590 nan 8.290 nan 0.000 0.455 36 T N -0.221 114.357 114.554 0.040 0.000 2.792 36 T HA 0.816 5.166 4.350 -0.001 0.000 0.280 36 T C -0.436 174.285 174.700 0.035 0.000 0.990 36 T CA -0.856 61.270 62.100 0.043 0.000 0.960 36 T CB 1.551 70.433 68.868 0.022 0.000 0.939 36 T HN 0.714 nan 8.240 nan 0.000 0.439 37 A N 5.003 127.846 122.820 0.039 0.000 2.444 37 A HA 0.595 4.915 4.320 -0.001 0.000 0.332 37 A C 0.286 177.888 177.584 0.030 0.000 1.430 37 A CA -0.811 51.246 52.037 0.032 0.000 0.975 37 A CB -0.339 18.681 19.000 0.034 0.000 1.147 37 A HN 0.946 nan 8.150 nan 0.000 0.524 38 L N 2.635 123.872 121.223 0.024 0.000 2.462 38 L HA 0.153 4.492 4.340 -0.001 0.000 0.272 38 L C 1.786 178.673 176.870 0.029 0.000 1.166 38 L CA 0.297 55.151 54.840 0.023 0.000 0.880 38 L CB 0.823 42.891 42.059 0.015 0.000 1.142 38 L HN 0.909 nan 8.230 nan 0.000 0.473 39 T N -0.693 113.881 114.554 0.034 0.000 3.018 39 T HA 0.253 4.602 4.350 -0.001 0.000 0.246 39 T C 0.364 175.093 174.700 0.048 0.000 1.026 39 T CA 0.120 62.245 62.100 0.043 0.000 1.081 39 T CB 0.354 69.252 68.868 0.049 0.000 0.970 39 T HN 0.322 nan 8.240 nan 0.000 0.475 40 V N -0.569 119.373 119.914 0.047 0.000 3.147 40 V HA 0.628 4.747 4.120 -0.001 0.000 0.306 40 V C -1.270 174.858 176.094 0.057 0.000 1.209 40 V CA -1.570 60.765 62.300 0.059 0.000 1.023 40 V CB 2.119 33.975 31.823 0.056 0.000 1.059 40 V HN 0.255 nan 8.190 nan 0.000 0.435 41 I N 1.928 122.554 120.570 0.093 0.000 2.362 41 I HA 0.566 4.736 4.170 -0.001 0.000 0.289 41 I C -0.768 175.443 176.117 0.157 0.000 0.994 41 I CA -0.785 60.565 61.300 0.083 0.000 1.158 41 I CB 1.907 39.924 38.000 0.028 0.000 1.315 41 I HN 0.414 nan 8.210 nan 0.000 0.451 42 V N 6.120 126.069 119.914 0.059 0.000 2.417 42 V HA 0.729 4.849 4.120 -0.001 0.000 0.291 42 V C 0.300 176.354 176.094 -0.067 0.000 1.024 42 V CA -0.399 61.899 62.300 -0.002 0.000 0.861 42 V CB 1.370 33.121 31.823 -0.119 0.000 0.985 42 V HN 0.831 nan 8.190 nan 0.000 0.436 43 A N 5.479 128.275 122.820 -0.040 0.000 2.309 43 A HA 1.053 5.372 4.320 -0.001 0.000 0.317 43 A C -0.839 176.543 177.584 -0.336 0.000 1.134 43 A CA -0.815 51.135 52.037 -0.146 0.000 0.866 43 A CB 1.575 20.559 19.000 -0.025 0.000 1.329 43 A HN 0.715 nan 8.150 nan 0.000 0.477 44 M N 1.199 120.471 119.600 -0.547 0.000 2.263 44 M HA 0.292 4.771 4.480 -0.001 0.000 0.295 44 M C -0.984 174.875 176.300 -0.735 0.000 1.028 44 M CA -0.327 54.457 55.300 -0.859 0.000 0.921 44 M CB 1.862 33.333 32.600 -1.883 0.000 1.601 44 M HN 0.624 nan 8.290 nan 0.000 0.440 45 D N 5.342 125.497 120.400 -0.409 0.000 2.342 45 D HA 0.155 4.795 4.640 -0.001 0.000 0.260 45 D C -1.489 174.754 176.300 -0.095 0.000 1.278 45 D CA -1.583 52.300 54.000 -0.196 0.000 0.910 45 D CB 1.236 41.977 40.800 -0.098 0.000 1.079 45 D HN 0.307 nan 8.370 nan 0.000 0.496 46 P HA -0.122 nan 4.420 nan 0.000 0.218 46 P C 0.086 177.505 177.300 0.198 0.000 1.149 46 P CA 0.869 64.115 63.100 0.244 0.000 0.817 46 P CB 0.056 31.893 31.700 0.228 0.000 0.785 47 N N -0.185 118.578 118.700 0.105 0.000 3.170 47 N HA 0.118 4.857 4.740 -0.001 0.000 0.305 47 N C -0.097 175.449 175.510 0.060 0.000 1.499 47 N CA -0.335 52.772 53.050 0.094 0.000 1.110 47 N CB -0.126 38.406 38.487 0.074 0.000 1.390 47 N HN -0.024 nan 8.380 nan 0.000 0.508 48 N N 0.831 119.564 118.700 0.055 0.000 2.815 48 N HA -0.080 4.659 4.740 -0.001 0.000 0.212 48 N C -1.002 174.502 175.510 -0.009 0.000 1.306 48 N CA 0.050 53.112 53.050 0.021 0.000 1.744 48 N CB 0.012 38.496 38.487 -0.005 0.000 1.438 48 N HN 0.213 nan 8.380 nan 0.000 0.632 49 S N 0.263 115.966 115.700 0.006 0.000 3.631 49 S HA -0.189 4.281 4.470 -0.001 0.000 0.366 49 S C 0.296 174.694 174.600 -0.335 0.000 0.993 49 S CA 0.934 59.064 58.200 -0.117 0.000 1.167 49 S CB -2.005 61.214 63.200 0.031 0.000 0.909 49 S HN 0.705 nan 8.310 nan 0.000 0.478 50 W N -0.468 120.425 121.300 -0.678 0.000 4.849 50 W HA -0.288 4.371 4.660 -0.001 0.000 0.358 50 W C 0.098 176.496 176.519 -0.201 0.000 1.331 50 W CA 0.692 57.717 57.345 -0.534 0.000 0.844 50 W CB -1.390 27.554 29.460 -0.861 0.000 2.434 50 W HN 0.693 nan 8.180 nan 0.000 1.458 51 N N 1.691 120.324 118.700 -0.112 0.000 2.468 51 N HA 0.001 4.740 4.740 -0.001 0.000 0.265 51 N C 0.106 175.591 175.510 -0.042 0.000 1.199 51 N CA 0.648 53.658 53.050 -0.066 0.000 0.928 51 N CB 0.333 38.782 38.487 -0.063 0.000 1.059 51 N HN 0.022 nan 8.380 nan 0.000 0.467 52 H N 2.257 121.220 119.070 -0.178 0.000 3.046 52 H HA 0.072 4.628 4.556 -0.001 0.000 0.303 52 H C -0.215 175.014 175.328 -0.165 0.000 1.002 52 H CA 0.484 56.429 56.048 -0.171 0.000 1.460 52 H CB 0.156 29.850 29.762 -0.112 0.000 1.493 52 H HN 0.483 nan 8.280 nan 0.000 0.559 53 Q N 2.264 122.006 119.800 -0.098 0.000 2.325 53 Q HA 0.424 4.763 4.340 -0.001 0.000 0.262 53 Q C -0.596 175.239 176.000 -0.275 0.000 0.968 53 Q CA -0.983 54.704 55.803 -0.194 0.000 0.877 53 Q CB 2.366 31.074 28.738 -0.049 0.000 1.253 53 Q HN 0.512 nan 8.270 nan 0.000 0.448 54 V N 0.825 120.470 119.914 -0.448 0.000 2.417 54 V HA 0.659 4.778 4.120 -0.001 0.000 0.291 54 V C -1.366 174.434 176.094 -0.490 0.000 1.024 54 V CA -0.534 61.584 62.300 -0.303 0.000 0.861 54 V CB 0.551 32.302 31.823 -0.120 0.000 0.985 54 V HN 0.620 nan 8.190 nan 0.000 0.436 55 F N 7.366 127.295 119.950 -0.035 0.000 2.430 55 F HA 0.619 5.146 4.527 -0.001 0.000 0.362 55 F C -2.191 173.600 175.800 -0.016 0.000 1.103 55 F CA -2.216 55.768 58.000 -0.027 0.000 1.045 55 F CB 2.013 40.992 39.000 -0.034 0.000 1.276 55 F HN 0.421 nan 8.300 nan 0.000 0.444 56 P HA 0.323 nan 4.420 nan 0.000 0.278 56 P C -0.400 176.948 177.300 0.081 0.000 1.238 56 P CA -0.212 62.934 63.100 0.078 0.000 0.794 56 P CB 1.847 33.575 31.700 0.046 0.000 0.955 57 I N 1.913 122.521 120.570 0.064 0.000 2.385 57 I HA 0.157 4.326 4.170 -0.001 0.000 0.294 57 I C 0.747 176.890 176.117 0.043 0.000 0.988 57 I CA -0.583 60.747 61.300 0.051 0.000 1.265 57 I CB 0.505 38.530 38.000 0.042 0.000 1.388 57 I HN 0.172 nan 8.210 nan 0.000 0.480 58 D N 4.870 125.292 120.400 0.037 0.000 2.586 58 D HA -0.060 4.579 4.640 -0.001 0.000 0.234 58 D C 1.315 177.634 176.300 0.031 0.000 1.132 58 D CA 0.459 54.478 54.000 0.032 0.000 0.860 58 D CB 0.934 41.749 40.800 0.025 0.000 1.159 58 D HN 0.626 nan 8.370 nan 0.000 0.490 59 T N 1.803 116.377 114.554 0.032 0.000 2.721 59 T HA -0.224 4.125 4.350 -0.001 0.000 0.268 59 T C 1.189 175.904 174.700 0.026 0.000 1.038 59 T CA 1.145 63.263 62.100 0.031 0.000 1.145 59 T CB 0.006 68.893 68.868 0.032 0.000 0.858 59 T HN 0.385 nan 8.240 nan 0.000 0.459 60 D N 0.726 121.139 120.400 0.022 0.000 2.144 60 D HA -0.048 4.592 4.640 -0.001 0.000 0.199 60 D C 2.376 178.687 176.300 0.018 0.000 0.984 60 D CA 1.177 55.188 54.000 0.018 0.000 0.834 60 D CB -0.514 40.296 40.800 0.016 0.000 0.955 60 D HN 0.389 nan 8.370 nan 0.000 0.465 61 T N 0.892 115.457 114.554 0.019 0.000 2.777 61 T HA -0.032 4.317 4.350 -0.001 0.000 0.266 61 T C 2.238 176.950 174.700 0.020 0.000 1.040 61 T CA 0.517 62.628 62.100 0.018 0.000 1.141 61 T CB -0.102 68.777 68.868 0.018 0.000 0.868 61 T HN 0.168 nan 8.240 nan 0.000 0.444 62 I N 0.999 121.583 120.570 0.024 0.000 2.163 62 I HA -0.208 3.961 4.170 -0.001 0.000 0.243 62 I C 2.832 178.963 176.117 0.023 0.000 1.085 62 I CA 1.423 62.738 61.300 0.026 0.000 1.347 62 I CB -0.500 37.518 38.000 0.030 0.000 1.044 62 I HN 0.131 nan 8.210 nan 0.000 0.408 63 R N 1.362 121.875 120.500 0.021 0.000 2.103 63 R HA -0.227 4.112 4.340 -0.001 0.000 0.242 63 R C 2.388 178.698 176.300 0.017 0.000 1.142 63 R CA 1.885 57.996 56.100 0.018 0.000 0.960 63 R CB -0.293 30.017 30.300 0.017 0.000 0.858 63 R HN 0.400 nan 8.270 nan 0.000 0.439 64 A N 0.682 123.512 122.820 0.016 0.000 1.877 64 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 64 A C 2.081 179.675 177.584 0.017 0.000 1.186 64 A CA 1.572 53.618 52.037 0.015 0.000 0.620 64 A CB -0.524 18.484 19.000 0.013 0.000 0.822 64 A HN 0.530 nan 8.150 nan 0.000 0.443 65 Q N -0.372 119.439 119.800 0.018 0.000 2.096 65 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 65 Q C 2.085 178.099 176.000 0.023 0.000 0.982 65 Q CA 1.584 57.400 55.803 0.021 0.000 0.850 65 Q CB -0.396 28.355 28.738 0.022 0.000 0.901 65 Q HN 0.673 nan 8.270 nan 0.000 0.422 66 L N 0.146 121.382 121.223 0.022 0.000 2.046 66 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 66 L C 2.529 179.410 176.870 0.018 0.000 1.077 66 L CA 0.927 55.779 54.840 0.021 0.000 0.747 66 L CB -0.660 41.411 42.059 0.020 0.000 0.896 66 L HN 0.251 nan 8.230 nan 0.000 0.432 67 A N -0.250 122.580 122.820 0.016 0.000 1.851 67 A HA -0.305 4.015 4.320 -0.001 0.000 0.216 67 A C 2.463 180.056 177.584 0.014 0.000 1.195 67 A CA 2.703 54.747 52.037 0.013 0.000 0.622 67 A CB -1.187 17.819 19.000 0.011 0.000 0.831 67 A HN 0.454 nan 8.150 nan 0.000 0.444 68 T N -0.832 113.732 114.554 0.016 0.000 2.684 68 T HA -0.142 4.207 4.350 -0.001 0.000 0.267 68 T C 1.804 176.517 174.700 0.023 0.000 1.036 68 T CA 1.817 63.928 62.100 0.018 0.000 1.148 68 T CB -0.534 68.346 68.868 0.021 0.000 0.863 68 T HN 0.345 nan 8.240 nan 0.000 0.436 69 I N 1.700 122.287 120.570 0.027 0.000 2.163 69 I HA -0.099 4.070 4.170 -0.001 0.000 0.240 69 I C 3.093 179.223 176.117 0.022 0.000 1.081 69 I CA 1.850 63.170 61.300 0.033 0.000 1.353 69 I CB -0.561 37.461 38.000 0.037 0.000 1.054 69 I HN 0.501 nan 8.210 nan 0.000 0.407 70 T N -2.763 111.800 114.554 0.016 0.000 2.894 70 T HA -0.053 4.296 4.350 -0.001 0.000 0.258 70 T C 1.539 176.243 174.700 0.005 0.000 1.043 70 T CA 0.975 63.081 62.100 0.010 0.000 1.141 70 T CB -0.260 68.614 68.868 0.009 0.000 0.873 70 T HN 0.123 nan 8.240 nan 0.000 0.449 71 D N 1.368 121.771 120.400 0.006 0.000 2.183 71 D HA 0.158 4.797 4.640 -0.001 0.000 0.205 71 D C 2.296 178.597 176.300 0.001 0.000 0.962 71 D CA 1.207 55.209 54.000 0.003 0.000 0.849 71 D CB -0.576 40.227 40.800 0.004 0.000 0.978 71 D HN 0.576 nan 8.370 nan 0.000 0.488 72 G N -0.478 108.325 108.800 0.004 0.000 2.595 72 G HA2 0.239 4.198 3.960 -0.001 0.000 0.213 72 G HA3 0.239 4.198 3.960 -0.001 0.000 0.213 72 G C 0.742 175.640 174.900 -0.004 0.000 1.141 72 G CA 0.077 45.177 45.100 0.001 0.000 0.806 72 G HN 0.157 nan 8.290 nan 0.000 0.530 73 I N -0.803 119.766 120.570 -0.001 0.000 3.042 73 I HA 0.623 4.792 4.170 -0.001 0.000 0.310 73 I C 0.426 176.539 176.117 -0.007 0.000 1.117 73 I CA -1.160 60.134 61.300 -0.010 0.000 1.003 73 I CB 2.397 40.399 38.000 0.004 0.000 1.228 73 I HN 0.035 nan 8.210 nan 0.000 0.443 74 G N 1.056 109.847 108.800 -0.015 0.000 2.552 74 G HA2 0.722 4.681 3.960 -0.001 0.000 0.324 74 G HA3 0.722 4.681 3.960 -0.001 0.000 0.324 74 G C -0.994 173.902 174.900 -0.007 0.000 1.217 74 G CA -0.598 44.496 45.100 -0.010 0.000 0.989 74 G HN 0.598 nan 8.290 nan 0.000 0.490 75 V N -2.203 117.705 119.914 -0.010 0.000 2.735 75 V HA 0.521 4.640 4.120 -0.001 0.000 0.310 75 V C -0.149 175.929 176.094 -0.026 0.000 1.061 75 V CA -0.832 61.456 62.300 -0.019 0.000 0.913 75 V CB 2.234 34.041 31.823 -0.028 0.000 1.005 75 V HN 0.584 nan 8.190 nan 0.000 0.428 76 D N 2.090 122.470 120.400 -0.034 0.000 2.249 76 D HA 0.385 5.025 4.640 -0.001 0.000 0.205 76 D C 0.720 176.979 176.300 -0.068 0.000 0.962 76 D CA 1.723 55.702 54.000 -0.036 0.000 0.860 76 D CB 1.164 41.957 40.800 -0.011 0.000 0.955 76 D HN 0.953 nan 8.370 nan 0.000 0.505 77 A N -0.117 122.648 122.820 -0.091 0.000 2.568 77 A HA 0.730 5.050 4.320 -0.001 0.000 0.291 77 A C -1.408 176.128 177.584 -0.080 0.000 1.159 77 A CA -0.544 51.440 52.037 -0.089 0.000 0.679 77 A CB 2.622 21.552 19.000 -0.116 0.000 1.285 77 A HN -0.003 nan 8.150 nan 0.000 0.428 78 M N 0.670 120.246 119.600 -0.040 0.000 2.449 78 M HA 0.432 4.912 4.480 -0.001 0.000 0.291 78 M C -2.249 174.075 176.300 0.040 0.000 1.148 78 M CA -0.262 55.041 55.300 0.004 0.000 0.925 78 M CB 1.969 34.571 32.600 0.002 0.000 1.767 78 M HN 1.003 nan 8.290 nan 0.000 0.503 79 K N 1.224 121.676 120.400 0.086 0.000 2.443 79 K HA 0.851 5.171 4.320 -0.001 0.000 0.251 79 K C -0.955 175.683 176.600 0.063 0.000 0.972 79 K CA -0.627 55.705 56.287 0.075 0.000 0.833 79 K CB 2.102 34.658 32.500 0.093 0.000 1.317 79 K HN 0.683 nan 8.250 nan 0.000 0.441 80 T N -0.941 113.640 114.554 0.046 0.000 2.794 80 T HA 0.605 4.955 4.350 -0.001 0.000 0.280 80 T C 0.373 175.100 174.700 0.044 0.000 0.987 80 T CA -0.512 61.613 62.100 0.043 0.000 0.993 80 T CB 1.523 70.410 68.868 0.032 0.000 0.939 80 T HN 0.730 nan 8.240 nan 0.000 0.449 81 G N 2.043 110.870 108.800 0.044 0.000 3.271 81 G HA2 0.462 4.422 3.960 -0.001 0.000 0.174 81 G HA3 0.462 4.422 3.960 -0.001 0.000 0.174 81 G C -0.131 174.806 174.900 0.062 0.000 1.385 81 G CA -1.092 44.035 45.100 0.045 0.000 0.979 81 G HN 0.881 nan 8.290 nan 0.000 0.610 82 M N 1.465 121.102 119.600 0.063 0.000 2.427 82 M HA 0.302 4.781 4.480 -0.001 0.000 0.345 82 M C -1.174 175.178 176.300 0.086 0.000 1.653 82 M CA 0.363 55.711 55.300 0.081 0.000 1.138 82 M CB -0.312 32.327 32.600 0.065 0.000 1.995 82 M HN 0.119 nan 8.290 nan 0.000 0.459 83 L N 9.336 130.635 121.223 0.127 0.000 2.356 83 L HA 0.365 4.704 4.340 -0.001 0.000 0.264 83 L C -1.661 175.324 176.870 0.192 0.000 1.029 83 L CA -1.546 53.371 54.840 0.129 0.000 0.897 83 L CB 0.931 43.050 42.059 0.099 0.000 1.256 83 L HN 0.557 nan 8.230 nan 0.000 0.444 84 P HA -0.022 nan 4.420 nan 0.000 0.242 84 P C 0.331 177.712 177.300 0.135 0.000 1.197 84 P CA 0.669 63.811 63.100 0.070 0.000 0.765 84 P CB 0.495 32.230 31.700 0.059 0.000 0.936 85 T N -0.849 113.835 114.554 0.217 0.000 3.105 85 T HA 0.136 4.485 4.350 -0.001 0.000 0.321 85 T C 0.689 175.513 174.700 0.207 0.000 1.135 85 T CA -0.444 61.818 62.100 0.270 0.000 1.053 85 T CB 2.233 71.212 68.868 0.186 0.000 1.133 85 T HN -0.355 nan 8.240 nan 0.000 0.463 86 V N 3.200 123.238 119.914 0.207 0.000 2.317 86 V HA -0.196 3.924 4.120 -0.001 0.000 0.251 86 V C 1.936 178.072 176.094 0.070 0.000 1.065 86 V CA 2.516 64.868 62.300 0.087 0.000 1.049 86 V CB -0.228 31.658 31.823 0.105 0.000 0.651 86 V HN 0.914 nan 8.190 nan 0.000 0.450 87 D N -0.172 120.283 120.400 0.093 0.000 2.133 87 D HA -0.176 4.464 4.640 -0.001 0.000 0.195 87 D C 1.997 178.328 176.300 0.052 0.000 0.997 87 D CA 2.154 56.192 54.000 0.064 0.000 0.840 87 D CB -0.249 40.590 40.800 0.065 0.000 0.947 87 D HN 0.559 nan 8.370 nan 0.000 0.452 88 I N 0.598 121.208 120.570 0.066 0.000 2.252 88 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 88 I C 2.443 178.583 176.117 0.038 0.000 1.102 88 I CA 0.547 61.881 61.300 0.056 0.000 1.385 88 I CB -0.138 37.906 38.000 0.073 0.000 1.064 88 I HN -0.051 nan 8.210 nan 0.000 0.414 89 I N 0.773 121.359 120.570 0.027 0.000 2.208 89 I HA -0.296 3.874 4.170 -0.001 0.000 0.245 89 I C 2.448 178.557 176.117 -0.013 0.000 1.097 89 I CA 1.648 62.939 61.300 -0.016 0.000 1.363 89 I CB -0.432 37.516 38.000 -0.087 0.000 1.051 89 I HN 0.270 nan 8.210 nan 0.000 0.413 90 E N 0.495 120.694 120.200 -0.003 0.000 2.072 90 E HA -0.241 4.108 4.350 -0.001 0.000 0.191 90 E C 2.107 178.710 176.600 0.005 0.000 0.985 90 E CA 0.998 57.397 56.400 -0.001 0.000 0.801 90 E CB -0.123 29.581 29.700 0.006 0.000 0.750 90 E HN 0.283 nan 8.360 nan 0.000 0.452 91 L N 1.191 122.423 121.223 0.014 0.000 1.989 91 L HA -0.197 4.143 4.340 -0.001 0.000 0.211 91 L C 2.243 179.120 176.870 0.012 0.000 1.071 91 L CA 2.256 57.105 54.840 0.015 0.000 0.749 91 L CB -0.755 41.317 42.059 0.022 0.000 0.890 91 L HN 0.051 nan 8.230 nan 0.000 0.431 92 A N -0.494 122.334 122.820 0.013 0.000 1.883 92 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 92 A C 2.450 180.036 177.584 0.004 0.000 1.186 92 A CA 2.256 54.300 52.037 0.011 0.000 0.624 92 A CB -1.320 17.688 19.000 0.013 0.000 0.822 92 A HN 0.638 nan 8.150 nan 0.000 0.444 93 A N -0.637 122.181 122.820 -0.003 0.000 1.898 93 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 93 A C 2.182 179.764 177.584 -0.004 0.000 1.181 93 A CA 1.894 53.926 52.037 -0.008 0.000 0.620 93 A CB -0.420 18.571 19.000 -0.016 0.000 0.819 93 A HN 0.424 nan 8.150 nan 0.000 0.442 94 K N -0.434 119.965 120.400 -0.001 0.000 2.057 94 K HA -0.130 4.189 4.320 -0.001 0.000 0.207 94 K C 1.991 178.592 176.600 0.002 0.000 1.049 94 K CA 2.021 58.308 56.287 0.001 0.000 0.931 94 K CB -0.570 31.933 32.500 0.004 0.000 0.714 94 K HN 0.476 nan 8.250 nan 0.000 0.440 95 T N 1.970 116.527 114.554 0.005 0.000 2.746 95 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 95 T C 2.053 176.755 174.700 0.004 0.000 1.039 95 T CA 1.441 63.544 62.100 0.006 0.000 1.142 95 T CB -0.157 68.717 68.868 0.010 0.000 0.866 95 T HN 0.184 nan 8.240 nan 0.000 0.444 96 I N 0.765 121.336 120.570 0.003 0.000 2.127 96 I HA -0.228 3.941 4.170 -0.001 0.000 0.241 96 I C 2.614 178.730 176.117 -0.002 0.000 1.075 96 I CA 1.491 62.791 61.300 0.001 0.000 1.334 96 I CB -0.333 37.667 38.000 -0.000 0.000 1.040 96 I HN 0.198 nan 8.210 nan 0.000 0.405 97 K N 0.739 121.137 120.400 -0.003 0.000 1.978 97 K HA -0.232 4.087 4.320 -0.001 0.000 0.214 97 K C 2.093 178.691 176.600 -0.003 0.000 1.049 97 K CA 1.928 58.213 56.287 -0.004 0.000 0.939 97 K CB -0.278 32.219 32.500 -0.005 0.000 0.721 97 K HN 0.305 nan 8.250 nan 0.000 0.441 98 E N 0.421 120.620 120.200 -0.002 0.000 2.118 98 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 98 E C 1.620 178.220 176.600 -0.001 0.000 0.992 98 E CA 1.034 57.434 56.400 -0.001 0.000 0.804 98 E CB 0.176 29.876 29.700 0.000 0.000 0.741 98 E HN 0.086 nan 8.360 nan 0.000 0.458 99 K N 0.230 120.630 120.400 -0.000 0.000 2.404 99 K HA 0.057 4.377 4.320 -0.001 0.000 0.194 99 K C -0.048 176.551 176.600 -0.002 0.000 1.023 99 K CA 0.159 56.445 56.287 -0.001 0.000 1.094 99 K CB 0.431 32.932 32.500 0.001 0.000 0.841 99 K HN 0.153 nan 8.250 nan 0.000 0.523 100 Q N 0.937 120.735 119.800 -0.003 0.000 2.451 100 Q HA -0.185 4.155 4.340 -0.001 0.000 0.305 100 Q C -0.703 175.294 176.000 -0.005 0.000 1.345 100 Q CA 0.277 56.078 55.803 -0.004 0.000 0.854 100 Q CB -1.889 26.846 28.738 -0.004 0.000 1.162 100 Q HN 0.315 nan 8.270 nan 0.000 0.440 101 L N 0.699 121.920 121.223 -0.004 0.000 2.453 101 L HA 0.138 4.478 4.340 -0.001 0.000 0.272 101 L C 0.885 177.750 176.870 -0.008 0.000 1.182 101 L CA 0.364 55.200 54.840 -0.006 0.000 0.858 101 L CB 0.225 42.282 42.059 -0.004 0.000 1.120 101 L HN -0.032 nan 8.230 nan 0.000 0.474 102 K N 1.918 122.310 120.400 -0.013 0.000 2.123 102 K HA 0.258 4.577 4.320 -0.001 0.000 0.248 102 K C -0.139 176.446 176.600 -0.024 0.000 0.969 102 K CA -0.910 55.367 56.287 -0.017 0.000 0.882 102 K CB 0.880 33.368 32.500 -0.020 0.000 1.080 102 K HN 0.505 nan 8.250 nan 0.000 0.441 103 N N -0.441 118.244 118.700 -0.025 0.000 2.629 103 N HA -0.175 4.564 4.740 -0.001 0.000 0.278 103 N C -0.992 174.502 175.510 -0.027 0.000 1.102 103 N CA -0.019 53.009 53.050 -0.037 0.000 0.759 103 N CB -0.857 37.592 38.487 -0.064 0.000 0.911 103 N HN 0.145 nan 8.380 nan 0.000 0.553 104 V N 1.799 121.708 119.914 -0.009 0.000 2.353 104 V HA 0.204 4.323 4.120 -0.001 0.000 0.264 104 V C 0.538 176.636 176.094 0.006 0.000 1.049 104 V CA -0.505 61.796 62.300 0.001 0.000 0.896 104 V CB 1.299 33.126 31.823 0.006 0.000 1.025 104 V HN 0.139 nan 8.190 nan 0.000 0.475 105 V N 7.284 127.201 119.914 0.005 0.000 2.348 105 V HA 0.404 4.523 4.120 -0.001 0.000 0.270 105 V C 0.066 176.175 176.094 0.025 0.000 1.037 105 V CA -0.263 62.042 62.300 0.008 0.000 0.872 105 V CB 1.300 33.115 31.823 -0.013 0.000 1.002 105 V HN 0.669 nan 8.190 nan 0.000 0.464 106 I N 4.244 124.833 120.570 0.032 0.000 2.306 106 I HA 0.275 4.444 4.170 -0.001 0.000 0.288 106 I C -0.027 176.120 176.117 0.050 0.000 1.036 106 I CA -0.069 61.252 61.300 0.035 0.000 1.221 106 I CB 1.065 39.079 38.000 0.023 0.000 1.385 106 I HN 0.499 nan 8.210 nan 0.000 0.472 107 D N 9.628 130.061 120.400 0.055 0.000 2.380 107 D HA 0.204 4.844 4.640 -0.001 0.000 0.230 107 D C -2.067 174.275 176.300 0.070 0.000 1.154 107 D CA -2.140 51.905 54.000 0.074 0.000 0.859 107 D CB 1.204 42.050 40.800 0.078 0.000 1.045 107 D HN 0.179 nan 8.370 nan 0.000 0.495 108 P HA 0.038 nan 4.420 nan 0.000 0.220 108 P C -0.145 177.215 177.300 0.101 0.000 1.806 108 P CA -0.388 62.748 63.100 0.059 0.000 0.976 108 P CB -0.110 31.613 31.700 0.037 0.000 1.952 109 V N 2.510 122.493 119.914 0.116 0.000 2.539 109 V HA -0.090 4.029 4.120 -0.001 0.000 0.300 109 V C 1.163 177.384 176.094 0.213 0.000 1.019 109 V CA 0.845 63.232 62.300 0.145 0.000 1.160 109 V CB -0.580 31.312 31.823 0.116 0.000 0.901 109 V HN 0.324 nan 8.190 nan 0.000 0.481 110 M N 4.876 124.614 119.600 0.229 0.000 2.314 110 M HA 0.318 4.798 4.480 -0.001 0.000 0.342 110 M C 0.600 176.967 176.300 0.113 0.000 1.171 110 M CA 0.308 55.771 55.300 0.272 0.000 1.098 110 M CB 1.688 34.502 32.600 0.357 0.000 1.559 110 M HN 0.473 nan 8.290 nan 0.000 0.459 111 V N 0.245 120.114 119.914 -0.075 0.000 2.620 111 V HA -0.055 4.065 4.120 -0.001 0.000 0.194 111 V C 0.388 176.482 176.094 0.000 0.000 1.155 111 V CA 0.248 62.475 62.300 -0.121 0.000 1.265 111 V CB -0.091 31.551 31.823 -0.301 0.000 0.841 111 V HN 0.874 nan 8.190 nan 0.000 0.488 112 C N 3.018 122.343 119.300 0.042 0.000 3.031 112 C HA 0.175 4.635 4.460 -0.001 0.000 0.489 112 C C 0.958 175.993 174.990 0.075 0.000 1.020 112 C CA -0.888 58.164 59.018 0.057 0.000 1.104 112 C CB -2.727 25.063 27.740 0.082 0.000 1.470 112 C HN 0.425 nan 8.230 nan 0.000 0.583 113 K N 0.820 121.237 120.400 0.028 0.000 2.397 113 K HA 0.332 4.652 4.320 -0.001 0.000 0.265 113 K C 1.091 177.688 176.600 -0.005 0.000 0.982 113 K CA 0.495 56.773 56.287 -0.015 0.000 0.931 113 K CB 0.599 32.913 32.500 -0.310 0.000 0.943 113 K HN 0.693 nan 8.250 nan 0.000 0.501 114 G N -0.075 108.745 108.800 0.034 0.000 2.691 114 G HA2 0.314 4.273 3.960 -0.001 0.000 0.169 114 G HA3 0.314 4.273 3.960 -0.001 0.000 0.169 114 G C 0.311 175.230 174.900 0.033 0.000 1.638 114 G CA 0.455 45.574 45.100 0.032 0.000 0.822 114 G HN 0.577 nan 8.290 nan 0.000 0.768 115 A N 0.717 123.590 122.820 0.087 0.000 2.383 115 A HA 0.358 4.677 4.320 -0.001 0.000 0.225 115 A C 1.103 178.804 177.584 0.195 0.000 1.946 115 A CA 1.184 53.276 52.037 0.093 0.000 0.739 115 A CB -0.360 18.684 19.000 0.073 0.000 1.405 115 A HN 0.527 nan 8.150 nan 0.000 0.548 116 N N -0.328 118.506 118.700 0.224 0.000 2.451 116 N HA 0.293 5.032 4.740 -0.001 0.000 0.271 116 N C -0.741 174.868 175.510 0.166 0.000 1.410 116 N CA -0.057 53.175 53.050 0.304 0.000 0.884 116 N CB 1.135 39.710 38.487 0.147 0.000 1.332 116 N HN 0.497 nan 8.380 nan 0.000 0.498 117 E N 0.644 120.984 120.200 0.234 0.000 2.369 117 E HA 0.428 4.778 4.350 -0.001 0.000 0.270 117 E C -1.368 175.382 176.600 0.250 0.000 0.909 117 E CA -0.707 55.774 56.400 0.135 0.000 0.775 117 E CB 2.775 32.525 29.700 0.084 0.000 1.270 117 E HN -0.121 nan 8.360 nan 0.000 0.445 118 V N 3.893 123.912 119.914 0.176 0.000 2.481 118 V HA 0.116 4.235 4.120 -0.001 0.000 0.286 118 V C 0.272 176.460 176.094 0.156 0.000 1.042 118 V CA -0.383 62.042 62.300 0.209 0.000 0.928 118 V CB 1.427 33.365 31.823 0.193 0.000 0.986 118 V HN 0.675 nan 8.190 nan 0.000 0.462 119 L N 4.726 126.041 121.223 0.155 0.000 2.592 119 L HA 0.200 4.539 4.340 -0.001 0.000 0.227 119 L C 0.226 177.201 176.870 0.175 0.000 1.127 119 L CA 0.644 55.558 54.840 0.124 0.000 0.884 119 L CB -0.843 41.264 42.059 0.079 0.000 1.065 119 L HN 0.672 nan 8.230 nan 0.000 0.457 120 Y N 0.771 121.101 120.300 0.049 0.000 2.837 120 Y HA 0.415 4.964 4.550 -0.001 0.000 0.356 120 Y C -1.893 174.062 175.900 0.092 0.000 1.035 120 Y CA -3.594 54.537 58.100 0.052 0.000 1.165 120 Y CB 0.714 39.184 38.460 0.018 0.000 1.147 120 Y HN 0.032 nan 8.280 nan 0.000 0.628 121 P HA -0.207 nan 4.420 nan 0.000 0.215 121 P C 1.331 178.690 177.300 0.099 0.000 1.157 121 P CA 2.064 65.252 63.100 0.146 0.000 0.874 121 P CB 0.343 32.112 31.700 0.114 0.000 0.790 122 E N -1.129 119.163 120.200 0.154 0.000 2.338 122 E HA -0.228 4.121 4.350 -0.001 0.000 0.197 122 E C 1.939 178.487 176.600 -0.088 0.000 1.007 122 E CA 0.931 57.370 56.400 0.065 0.000 0.849 122 E CB -1.352 28.426 29.700 0.130 0.000 0.774 122 E HN 0.496 nan 8.360 nan 0.000 0.506 123 H N 1.834 120.627 119.070 -0.461 0.000 2.276 123 H HA 0.026 4.582 4.556 -0.001 0.000 0.301 123 H C 1.953 177.108 175.328 -0.288 0.000 1.073 123 H CA 2.005 57.665 56.048 -0.646 0.000 1.311 123 H CB -0.016 28.993 29.762 -1.255 0.000 1.379 123 H HN 0.188 nan 8.280 nan 0.000 0.494 124 A N 1.178 123.902 122.820 -0.160 0.000 1.940 124 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 124 A C 2.492 179.988 177.584 -0.146 0.000 1.176 124 A CA 1.877 53.839 52.037 -0.126 0.000 0.631 124 A CB -0.842 18.155 19.000 -0.005 0.000 0.814 124 A HN 0.663 nan 8.150 nan 0.000 0.446 125 Q N -0.726 119.009 119.800 -0.107 0.000 2.119 125 Q HA -0.120 4.220 4.340 -0.001 0.000 0.201 125 Q C 2.222 178.159 176.000 -0.104 0.000 0.972 125 Q CA 1.395 57.150 55.803 -0.080 0.000 0.847 125 Q CB -0.286 28.429 28.738 -0.039 0.000 0.903 125 Q HN 0.626 nan 8.270 nan 0.000 0.433 126 A N 0.476 123.206 122.820 -0.149 0.000 1.969 126 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 126 A C 1.910 179.398 177.584 -0.161 0.000 1.169 126 A CA 0.842 52.793 52.037 -0.144 0.000 0.635 126 A CB -0.409 18.494 19.000 -0.162 0.000 0.810 126 A HN 0.382 nan 8.150 nan 0.000 0.445 127 L N -0.520 120.566 121.223 -0.229 0.000 2.056 127 L HA -0.029 4.310 4.340 -0.001 0.000 0.207 127 L C 2.487 179.290 176.870 -0.113 0.000 1.078 127 L CA 1.835 56.558 54.840 -0.194 0.000 0.749 127 L CB -0.754 41.156 42.059 -0.248 0.000 0.901 127 L HN 0.416 nan 8.230 nan 0.000 0.433 128 R N -0.699 119.740 120.500 -0.101 0.000 2.066 128 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 128 R C 2.016 178.281 176.300 -0.058 0.000 1.131 128 R CA 1.570 57.629 56.100 -0.068 0.000 0.955 128 R CB 0.028 30.291 30.300 -0.063 0.000 0.851 128 R HN 0.402 nan 8.270 nan 0.000 0.432 129 E N -0.986 119.178 120.200 -0.059 0.000 2.318 129 E HA -0.064 4.285 4.350 -0.001 0.000 0.193 129 E C 1.669 178.242 176.600 -0.044 0.000 0.998 129 E CA 0.553 56.925 56.400 -0.046 0.000 0.859 129 E CB 0.535 30.211 29.700 -0.040 0.000 0.812 129 E HN 0.366 nan 8.360 nan 0.000 0.492 130 Q N -0.791 118.978 119.800 -0.052 0.000 2.477 130 Q HA 0.101 4.440 4.340 -0.001 0.000 0.252 130 Q C 1.564 177.539 176.000 -0.042 0.000 0.869 130 Q CA 0.089 55.866 55.803 -0.044 0.000 0.969 130 Q CB 0.519 29.230 28.738 -0.045 0.000 1.144 130 Q HN 0.108 nan 8.270 nan 0.000 0.577 131 L N 0.317 121.509 121.223 -0.051 0.000 2.286 131 L HA 0.262 4.601 4.340 -0.001 0.000 0.203 131 L C 2.090 178.941 176.870 -0.032 0.000 1.068 131 L CA 1.195 56.011 54.840 -0.041 0.000 0.811 131 L CB -0.335 41.694 42.059 -0.050 0.000 0.989 131 L HN 0.101 nan 8.230 nan 0.000 0.467 132 A N 0.783 123.580 122.820 -0.037 0.000 1.892 132 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 132 A C -0.303 177.261 177.584 -0.033 0.000 1.188 132 A CA 2.202 54.221 52.037 -0.028 0.000 0.631 132 A CB -2.089 16.891 19.000 -0.032 0.000 0.822 132 A HN 0.402 nan 8.150 nan 0.000 0.447 133 P HA -0.053 nan 4.420 nan 0.000 0.225 133 P C 0.949 178.226 177.300 -0.039 0.000 1.148 133 P CA 0.742 63.812 63.100 -0.051 0.000 0.779 133 P CB -0.108 31.564 31.700 -0.047 0.000 0.780 134 L N -2.081 119.127 121.223 -0.026 0.000 2.591 134 L HA 0.196 4.535 4.340 -0.001 0.000 0.228 134 L C 1.129 177.997 176.870 -0.004 0.000 1.133 134 L CA -0.421 54.410 54.840 -0.015 0.000 0.880 134 L CB -0.546 41.505 42.059 -0.013 0.000 1.033 134 L HN -0.138 nan 8.230 nan 0.000 0.450 135 A N -0.117 122.704 122.820 0.001 0.000 2.401 135 A HA 0.322 4.642 4.320 -0.001 0.000 0.259 135 A C 1.171 178.782 177.584 0.046 0.000 1.103 135 A CA -0.109 51.941 52.037 0.023 0.000 0.789 135 A CB 0.431 19.451 19.000 0.032 0.000 1.035 135 A HN 0.163 nan 8.150 nan 0.000 0.491 136 T N 1.176 115.765 114.554 0.059 0.000 2.770 136 T HA 0.081 4.430 4.350 -0.001 0.000 0.258 136 T C 0.601 175.404 174.700 0.173 0.000 1.039 136 T CA 1.352 63.518 62.100 0.110 0.000 1.143 136 T CB -0.088 68.811 68.868 0.052 0.000 0.866 136 T HN 0.417 nan 8.240 nan 0.000 0.428 137 V N 1.340 121.308 119.914 0.090 0.000 2.680 137 V HA 0.612 4.731 4.120 -0.001 0.000 0.309 137 V C -0.743 175.403 176.094 0.087 0.000 1.052 137 V CA -1.129 61.232 62.300 0.102 0.000 0.908 137 V CB 2.327 34.157 31.823 0.012 0.000 1.001 137 V HN 0.355 nan 8.190 nan 0.000 0.431 138 I N 3.517 124.156 120.570 0.116 0.000 2.545 138 I HA 0.623 4.792 4.170 -0.001 0.000 0.292 138 I C 0.052 176.245 176.117 0.127 0.000 1.040 138 I CA -0.165 61.194 61.300 0.098 0.000 1.068 138 I CB 2.412 40.458 38.000 0.076 0.000 1.251 138 I HN 0.806 nan 8.210 nan 0.000 0.424 139 T N 4.097 118.729 114.554 0.131 0.000 3.514 139 T HA 0.481 4.830 4.350 -0.001 0.000 0.259 139 T C -2.700 172.084 174.700 0.141 0.000 1.466 139 T CA -1.622 60.587 62.100 0.182 0.000 1.562 139 T CB 0.087 69.120 68.868 0.274 0.000 0.924 139 T HN 0.300 nan 8.240 nan 0.000 0.678 140 P HA 0.243 nan 4.420 nan 0.000 0.275 140 P C -0.324 177.018 177.300 0.069 0.000 1.228 140 P CA -0.289 62.860 63.100 0.081 0.000 0.786 140 P CB 0.931 32.664 31.700 0.055 0.000 0.927 141 N N 2.155 120.903 118.700 0.079 0.000 2.495 141 N HA 0.138 4.877 4.740 -0.001 0.000 0.294 141 N C 1.319 176.873 175.510 0.075 0.000 1.276 141 N CA -0.667 52.422 53.050 0.065 0.000 0.973 141 N CB -0.549 37.984 38.487 0.076 0.000 1.143 141 N HN 0.193 nan 8.380 nan 0.000 0.589 142 L N -1.698 119.570 121.223 0.075 0.000 2.042 142 L HA -0.123 4.217 4.340 -0.001 0.000 0.210 142 L C 2.141 179.067 176.870 0.093 0.000 1.076 142 L CA 1.517 56.398 54.840 0.067 0.000 0.749 142 L CB -0.507 41.590 42.059 0.063 0.000 0.893 142 L HN 0.445 nan 8.230 nan 0.000 0.432 143 F N 1.160 121.118 119.950 0.012 0.000 2.051 143 F HA -0.216 4.311 4.527 -0.001 0.000 0.296 143 F C 2.471 178.284 175.800 0.021 0.000 1.122 143 F CA 1.803 59.813 58.000 0.017 0.000 1.201 143 F CB -0.214 38.798 39.000 0.021 0.000 0.978 143 F HN -0.007 nan 8.300 nan 0.000 0.472 144 E N 0.242 120.506 120.200 0.108 0.000 2.130 144 E HA -0.260 4.089 4.350 -0.001 0.000 0.196 144 E C 2.291 178.854 176.600 -0.063 0.000 0.998 144 E CA 1.273 57.684 56.400 0.019 0.000 0.806 144 E CB -0.457 29.314 29.700 0.118 0.000 0.738 144 E HN 0.531 nan 8.360 nan 0.000 0.459 145 A N 0.988 123.788 122.820 -0.034 0.000 1.877 145 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 145 A C 2.307 179.843 177.584 -0.080 0.000 1.186 145 A CA 1.974 53.989 52.037 -0.036 0.000 0.620 145 A CB -0.687 18.306 19.000 -0.011 0.000 0.822 145 A HN 0.351 nan 8.150 nan 0.000 0.443 146 S N -1.313 114.312 115.700 -0.126 0.000 2.406 146 S HA -0.176 4.293 4.470 -0.001 0.000 0.228 146 S C 1.990 176.480 174.600 -0.184 0.000 1.020 146 S CA 1.467 59.582 58.200 -0.141 0.000 0.965 146 S CB -0.309 62.807 63.200 -0.139 0.000 0.798 146 S HN 0.439 nan 8.310 nan 0.000 0.488 147 Q N 1.307 120.942 119.800 -0.276 0.000 2.046 147 Q HA 0.193 4.533 4.340 -0.001 0.000 0.200 147 Q C 2.089 178.011 176.000 -0.131 0.000 0.975 147 Q CA 1.620 57.276 55.803 -0.245 0.000 0.836 147 Q CB -0.644 27.894 28.738 -0.334 0.000 0.896 147 Q HN 0.653 nan 8.270 nan 0.000 0.428 148 L N -0.259 120.903 121.223 -0.102 0.000 2.156 148 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 148 L C 2.140 178.978 176.870 -0.053 0.000 1.095 148 L CA 1.382 56.184 54.840 -0.064 0.000 0.770 148 L CB -0.403 41.631 42.059 -0.042 0.000 0.914 148 L HN 0.244 nan 8.230 nan 0.000 0.439 149 S N -1.178 114.488 115.700 -0.057 0.000 2.501 149 S HA 0.151 4.621 4.470 -0.001 0.000 0.220 149 S C 1.584 176.157 174.600 -0.046 0.000 0.997 149 S CA 0.377 58.551 58.200 -0.044 0.000 0.919 149 S CB 0.479 63.653 63.200 -0.043 0.000 0.778 149 S HN 0.494 nan 8.310 nan 0.000 0.523 150 G N 1.787 110.551 108.800 -0.059 0.000 2.143 150 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.249 150 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.249 150 G C -0.003 174.868 174.900 -0.048 0.000 0.981 150 G CA 0.500 45.569 45.100 -0.051 0.000 0.665 150 G HN 0.791 nan 8.290 nan 0.000 0.528 151 M N -1.117 118.450 119.600 -0.055 0.000 2.792 151 M HA 0.799 5.279 4.480 -0.001 0.000 0.294 151 M C -0.327 175.944 176.300 -0.049 0.000 1.215 151 M CA -1.046 54.227 55.300 -0.045 0.000 0.883 151 M CB 0.772 33.349 32.600 -0.039 0.000 1.620 151 M HN -0.116 nan 8.290 nan 0.000 0.511 152 D N 1.368 121.748 120.400 -0.033 0.000 2.377 152 D HA 0.064 4.703 4.640 -0.001 0.000 0.245 152 D C -0.535 175.752 176.300 -0.022 0.000 1.196 152 D CA -0.065 53.921 54.000 -0.024 0.000 0.962 152 D CB 0.517 41.311 40.800 -0.011 0.000 1.127 152 D HN 0.668 nan 8.370 nan 0.000 0.471 153 E N 0.557 120.754 120.200 -0.004 0.000 2.765 153 E HA -0.080 4.269 4.350 -0.001 0.000 0.256 153 E C -0.359 176.246 176.600 0.008 0.000 0.935 153 E CA 0.040 56.448 56.400 0.014 0.000 0.954 153 E CB 0.264 29.988 29.700 0.040 0.000 0.908 153 E HN 0.238 nan 8.360 nan 0.000 0.500 154 L N 5.691 126.919 121.223 0.008 0.000 2.360 154 L HA 0.119 4.458 4.340 -0.001 0.000 0.276 154 L C 1.170 178.050 176.870 0.016 0.000 1.121 154 L CA 0.198 55.041 54.840 0.005 0.000 0.845 154 L CB 0.650 42.708 42.059 -0.001 0.000 1.143 154 L HN 0.634 nan 8.230 nan 0.000 0.452 155 K N 0.556 120.964 120.400 0.014 0.000 2.474 155 K HA 0.127 4.446 4.320 -0.001 0.000 0.204 155 K C 0.343 176.960 176.600 0.027 0.000 1.220 155 K CA 0.168 56.468 56.287 0.021 0.000 0.966 155 K CB 1.173 33.685 32.500 0.019 0.000 1.049 155 K HN 0.782 nan 8.250 nan 0.000 0.554 156 T N -2.646 111.921 114.554 0.022 0.000 2.916 156 T HA 0.255 4.605 4.350 -0.001 0.000 0.292 156 T C 1.210 175.923 174.700 0.022 0.000 1.055 156 T CA -0.854 61.266 62.100 0.033 0.000 1.009 156 T CB 1.962 70.845 68.868 0.025 0.000 1.118 156 T HN -0.236 nan 8.240 nan 0.000 0.497 157 V N 1.160 121.096 119.914 0.036 0.000 2.469 157 V HA -0.144 3.975 4.120 -0.001 0.000 0.251 157 V C 2.375 178.468 176.094 -0.003 0.000 1.064 157 V CA 1.974 64.279 62.300 0.008 0.000 1.066 157 V CB -0.807 31.029 31.823 0.022 0.000 0.667 157 V HN 0.889 nan 8.190 nan 0.000 0.461 158 D N 0.125 120.527 120.400 0.003 0.000 2.117 158 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 158 D C 1.932 178.217 176.300 -0.026 0.000 0.987 158 D CA 1.397 55.390 54.000 -0.012 0.000 0.829 158 D CB -0.243 40.554 40.800 -0.005 0.000 0.961 158 D HN 0.441 nan 8.370 nan 0.000 0.460 159 D N 0.019 120.408 120.400 -0.018 0.000 2.117 159 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 159 D C 2.243 178.522 176.300 -0.036 0.000 0.987 159 D CA 0.726 54.711 54.000 -0.025 0.000 0.829 159 D CB -0.275 40.517 40.800 -0.013 0.000 0.961 159 D HN 0.291 nan 8.370 nan 0.000 0.460 160 M N 0.192 119.773 119.600 -0.032 0.000 2.086 160 M HA -0.112 4.367 4.480 -0.001 0.000 0.261 160 M C 2.365 178.626 176.300 -0.064 0.000 1.067 160 M CA 1.115 56.392 55.300 -0.038 0.000 1.116 160 M CB -0.247 32.335 32.600 -0.031 0.000 1.348 160 M HN -0.015 nan 8.290 nan 0.000 0.407 161 I N 0.570 121.094 120.570 -0.076 0.000 2.151 161 I HA -0.316 3.853 4.170 -0.001 0.000 0.243 161 I C 2.438 178.438 176.117 -0.196 0.000 1.080 161 I CA 2.009 63.228 61.300 -0.135 0.000 1.339 161 I CB -0.809 37.130 38.000 -0.102 0.000 1.039 161 I HN 0.442 nan 8.210 nan 0.000 0.409 162 E N 1.756 121.878 120.200 -0.130 0.000 2.216 162 E HA -0.064 4.285 4.350 -0.001 0.000 0.192 162 E C 2.169 178.700 176.600 -0.114 0.000 0.988 162 E CA 0.909 57.230 56.400 -0.130 0.000 0.834 162 E CB -0.222 29.429 29.700 -0.082 0.000 0.772 162 E HN 0.406 nan 8.360 nan 0.000 0.479 163 A N 1.969 124.736 122.820 -0.088 0.000 1.877 163 A HA -0.031 4.289 4.320 -0.001 0.000 0.216 163 A C 2.561 180.108 177.584 -0.062 0.000 1.186 163 A CA 1.816 53.815 52.037 -0.062 0.000 0.620 163 A CB -0.939 18.033 19.000 -0.045 0.000 0.822 163 A HN 0.410 nan 8.150 nan 0.000 0.443 164 A N -0.077 122.685 122.820 -0.096 0.000 1.883 164 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 164 A C 2.122 179.638 177.584 -0.114 0.000 1.186 164 A CA 2.006 53.995 52.037 -0.080 0.000 0.624 164 A CB -0.519 18.405 19.000 -0.126 0.000 0.822 164 A HN 0.554 nan 8.150 nan 0.000 0.444 165 K N -0.302 119.887 120.400 -0.352 0.000 2.057 165 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 165 K C 2.139 178.744 176.600 0.009 0.000 1.049 165 K CA 1.613 57.747 56.287 -0.256 0.000 0.931 165 K CB -0.163 32.150 32.500 -0.313 0.000 0.714 165 K HN 0.415 nan 8.250 nan 0.000 0.440 166 K N 0.631 121.016 120.400 -0.025 0.000 2.057 166 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 166 K C 2.281 178.901 176.600 0.033 0.000 1.050 166 K CA 1.452 57.743 56.287 0.006 0.000 0.935 166 K CB -0.214 32.274 32.500 -0.020 0.000 0.715 166 K HN 0.216 nan 8.250 nan 0.000 0.439 167 I N -1.107 119.487 120.570 0.041 0.000 2.617 167 I HA -0.164 4.006 4.170 -0.001 0.000 0.256 167 I C 2.315 178.482 176.117 0.083 0.000 1.167 167 I CA 1.373 62.700 61.300 0.046 0.000 1.469 167 I CB -0.406 37.613 38.000 0.033 0.000 1.098 167 I HN 0.164 nan 8.210 nan 0.000 0.436 168 H N 1.894 121.009 119.070 0.075 0.000 2.421 168 H HA -0.032 4.523 4.556 -0.001 0.000 0.298 168 H C 1.972 177.333 175.328 0.055 0.000 1.087 168 H CA 1.474 57.581 56.048 0.100 0.000 1.330 168 H CB 0.143 30.046 29.762 0.235 0.000 1.388 168 H HN 0.497 nan 8.280 nan 0.000 0.526 169 A N 0.722 123.600 122.820 0.097 0.000 2.225 169 A HA -0.063 4.256 4.320 -0.001 0.000 0.215 169 A C 2.163 179.717 177.584 -0.049 0.000 1.164 169 A CA 0.588 52.641 52.037 0.027 0.000 0.710 169 A CB -0.399 18.639 19.000 0.062 0.000 0.780 169 A HN 0.316 nan 8.150 nan 0.000 0.473 170 L N -2.029 119.156 121.223 -0.064 0.000 2.341 170 L HA 0.224 4.563 4.340 -0.001 0.000 0.214 170 L C 1.872 178.684 176.870 -0.096 0.000 1.115 170 L CA 1.532 56.334 54.840 -0.064 0.000 0.820 170 L CB -0.451 41.581 42.059 -0.044 0.000 0.944 170 L HN 0.581 nan 8.230 nan 0.000 0.452 171 G N -2.269 106.431 108.800 -0.167 0.000 2.425 171 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.177 171 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.177 171 G C 0.487 175.274 174.900 -0.189 0.000 0.999 171 G CA -0.149 44.846 45.100 -0.175 0.000 0.723 171 G HN 0.514 nan 8.290 nan 0.000 0.491 172 A N 0.843 123.559 122.820 -0.174 0.000 2.477 172 A HA 0.591 4.910 4.320 -0.001 0.000 0.246 172 A C 1.474 178.976 177.584 -0.137 0.000 1.078 172 A CA 0.707 52.691 52.037 -0.088 0.000 0.770 172 A CB 0.427 19.428 19.000 0.002 0.000 1.011 172 A HN 0.248 nan 8.150 nan 0.000 0.494 173 Q N 0.391 120.175 119.800 -0.026 0.000 2.016 173 Q HA -0.081 4.259 4.340 -0.001 0.000 0.200 173 Q C -0.553 175.355 176.000 -0.153 0.000 0.978 173 Q CA 1.630 57.392 55.803 -0.068 0.000 0.833 173 Q CB -0.129 28.657 28.738 0.081 0.000 0.895 173 Q HN 0.788 nan 8.270 nan 0.000 0.427 174 Y N -1.239 119.121 120.300 0.100 0.000 2.477 174 Y HA 0.429 4.978 4.550 -0.001 0.000 0.347 174 Y C -0.431 175.546 175.900 0.128 0.000 0.981 174 Y CA -1.019 57.144 58.100 0.104 0.000 1.033 174 Y CB 1.899 40.377 38.460 0.031 0.000 1.245 174 Y HN -0.346 nan 8.280 nan 0.000 0.455 175 V N 3.474 123.578 119.914 0.315 0.000 2.495 175 V HA 0.532 4.651 4.120 -0.001 0.000 0.298 175 V C -0.821 175.411 176.094 0.230 0.000 1.031 175 V CA -0.929 61.521 62.300 0.251 0.000 0.871 175 V CB 1.798 33.774 31.823 0.255 0.000 0.988 175 V HN 0.527 nan 8.190 nan 0.000 0.432 176 V N 5.775 125.808 119.914 0.199 0.000 2.326 176 V HA 0.410 4.530 4.120 -0.001 0.000 0.281 176 V C -0.078 176.091 176.094 0.124 0.000 1.015 176 V CA -0.480 61.931 62.300 0.185 0.000 0.823 176 V CB 1.444 33.438 31.823 0.286 0.000 1.009 176 V HN 0.605 nan 8.190 nan 0.000 0.436 177 I N 4.770 125.386 120.570 0.077 0.000 2.396 177 I HA 0.204 4.373 4.170 -0.001 0.000 0.289 177 I C 0.971 177.078 176.117 -0.017 0.000 1.056 177 I CA 0.348 61.668 61.300 0.033 0.000 1.365 177 I CB 1.326 39.334 38.000 0.014 0.000 1.407 177 I HN 0.672 nan 8.210 nan 0.000 0.509 178 T N 2.125 116.656 114.554 -0.037 0.000 2.845 178 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 178 T C 0.800 175.457 174.700 -0.072 0.000 0.980 178 T CA -0.362 61.669 62.100 -0.114 0.000 1.071 178 T CB 2.083 70.842 68.868 -0.182 0.000 0.941 178 T HN 0.745 nan 8.240 nan 0.000 0.487 179 G N 1.585 110.330 108.800 -0.093 0.000 2.894 179 G HA2 0.534 4.494 3.960 -0.001 0.000 0.202 179 G HA3 0.534 4.494 3.960 -0.001 0.000 0.202 179 G C 1.023 175.887 174.900 -0.061 0.000 1.130 179 G CA 0.418 45.480 45.100 -0.064 0.000 0.820 179 G HN 1.381 nan 8.290 nan 0.000 0.647 180 G N 0.320 109.069 108.800 -0.085 0.000 2.632 180 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.322 180 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.322 180 G C 1.541 176.422 174.900 -0.032 0.000 1.326 180 G CA 1.099 46.159 45.100 -0.066 0.000 0.986 180 G HN 1.371 nan 8.290 nan 0.000 0.541 181 G N -0.501 108.284 108.800 -0.024 0.000 2.485 181 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.221 181 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.221 181 G C 1.555 176.453 174.900 -0.004 0.000 1.115 181 G CA 1.674 46.766 45.100 -0.013 0.000 0.751 181 G HN 0.744 nan 8.290 nan 0.000 0.567 182 K N -0.704 119.696 120.400 -0.001 0.000 2.426 182 K HA 0.257 4.576 4.320 -0.001 0.000 0.193 182 K C 0.403 177.013 176.600 0.017 0.000 1.028 182 K CA -0.268 56.025 56.287 0.010 0.000 1.047 182 K CB 0.235 32.746 32.500 0.018 0.000 0.821 182 K HN 0.183 nan 8.250 nan 0.000 0.513 183 L N 2.182 123.414 121.223 0.014 0.000 2.289 183 L HA 0.188 4.527 4.340 -0.001 0.000 0.285 183 L C -0.231 176.672 176.870 0.055 0.000 1.049 183 L CA -0.339 54.519 54.840 0.029 0.000 0.804 183 L CB 1.282 43.346 42.059 0.008 0.000 1.195 183 L HN -0.003 nan 8.230 nan 0.000 0.428 184 K N 4.686 125.121 120.400 0.059 0.000 2.336 184 K HA 0.183 4.502 4.320 -0.001 0.000 0.290 184 K C -1.203 175.469 176.600 0.121 0.000 1.067 184 K CA 0.234 56.558 56.287 0.061 0.000 0.962 184 K CB 0.149 32.669 32.500 0.033 0.000 1.008 184 K HN 0.720 nan 8.250 nan 0.000 0.467 185 H N 0.857 119.922 119.070 -0.009 0.000 3.024 185 H HA 0.017 4.573 4.556 -0.001 0.000 0.324 185 H C -0.116 175.207 175.328 -0.009 0.000 1.347 185 H CA -0.521 55.522 56.048 -0.008 0.000 1.182 185 H CB 1.530 31.287 29.762 -0.008 0.000 1.889 185 H HN 0.675 nan 8.280 nan 0.000 0.528 186 E N 1.467 121.583 120.200 -0.140 0.000 2.106 186 E HA -0.013 4.336 4.350 -0.001 0.000 0.192 186 E C -0.287 176.393 176.600 0.133 0.000 0.984 186 E CA 0.893 57.280 56.400 -0.022 0.000 0.806 186 E CB 0.346 29.975 29.700 -0.118 0.000 0.750 186 E HN 0.381 nan 8.360 nan 0.000 0.458 187 K N -0.638 119.994 120.400 0.387 0.000 2.306 187 K HA 0.532 4.851 4.320 -0.001 0.000 0.236 187 K C -1.107 175.551 176.600 0.096 0.000 1.013 187 K CA -0.582 55.829 56.287 0.207 0.000 0.857 187 K CB 1.848 34.450 32.500 0.171 0.000 1.214 187 K HN -0.057 nan 8.250 nan 0.000 0.449 188 A N 1.634 124.460 122.820 0.011 0.000 2.527 188 A HA 0.323 4.643 4.320 -0.001 0.000 0.313 188 A C -0.078 177.446 177.584 -0.099 0.000 1.410 188 A CA -0.545 51.466 52.037 -0.043 0.000 1.060 188 A CB -0.747 18.235 19.000 -0.031 0.000 1.137 188 A HN 0.417 nan 8.150 nan 0.000 0.542 189 V N 0.369 120.176 119.914 -0.178 0.000 2.483 189 V HA 0.704 4.824 4.120 -0.001 0.000 0.295 189 V C -0.832 175.169 176.094 -0.155 0.000 1.035 189 V CA -0.950 61.223 62.300 -0.210 0.000 0.896 189 V CB 1.655 33.233 31.823 -0.409 0.000 0.986 189 V HN 0.629 nan 8.190 nan 0.000 0.447 190 D N 2.689 123.022 120.400 -0.113 0.000 2.433 190 D HA 0.611 5.250 4.640 -0.001 0.000 0.236 190 D C -0.947 175.337 176.300 -0.026 0.000 1.026 190 D CA -0.343 53.603 54.000 -0.091 0.000 0.884 190 D CB 2.643 43.359 40.800 -0.141 0.000 1.384 190 D HN 0.494 nan 8.370 nan 0.000 0.477 191 V N 1.981 121.895 119.914 -0.000 0.000 2.357 191 V HA 0.249 4.368 4.120 -0.001 0.000 0.284 191 V C -0.363 175.792 176.094 0.102 0.000 1.018 191 V CA -0.793 61.533 62.300 0.044 0.000 0.841 191 V CB 1.430 33.264 31.823 0.018 0.000 0.991 191 V HN 0.327 nan 8.190 nan 0.000 0.437 192 L N 6.313 127.623 121.223 0.144 0.000 2.282 192 L HA 0.635 4.975 4.340 -0.001 0.000 0.288 192 L C -1.281 175.739 176.870 0.250 0.000 1.033 192 L CA -0.210 54.743 54.840 0.189 0.000 0.807 192 L CB 1.105 43.266 42.059 0.170 0.000 1.209 192 L HN 0.614 nan 8.230 nan 0.000 0.423 193 Y N 3.970 124.326 120.300 0.093 0.000 2.346 193 Y HA 0.509 5.059 4.550 -0.000 0.000 0.332 193 Y C -0.673 175.227 175.900 0.000 0.000 0.985 193 Y CA -1.041 57.075 58.100 0.027 0.000 1.112 193 Y CB 1.084 39.538 38.460 -0.011 0.000 1.170 193 Y HN 0.876 nan 8.280 nan 0.000 0.447 194 D N 1.914 122.011 120.400 -0.505 0.000 2.453 194 D HA 0.307 4.946 4.640 -0.001 0.000 0.282 194 D C 1.502 177.068 176.300 -1.224 0.000 1.222 194 D CA -0.096 53.491 54.000 -0.688 0.000 1.079 194 D CB 0.049 40.593 40.800 -0.426 0.000 1.128 194 D HN 0.606 nan 8.370 nan 0.000 0.568 195 G N -1.438 106.826 108.800 -0.893 0.000 2.470 195 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.220 195 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.220 195 G C 0.902 175.356 174.900 -0.744 0.000 1.121 195 G CA 0.746 45.301 45.100 -0.908 0.000 0.766 195 G HN 0.558 nan 8.290 nan 0.000 0.553 196 E N -1.023 118.783 120.200 -0.656 0.000 2.280 196 E HA 0.160 4.509 4.350 -0.001 0.000 0.197 196 E C 0.889 177.391 176.600 -0.164 0.000 0.913 196 E CA 0.751 56.971 56.400 -0.299 0.000 0.995 196 E CB 0.464 30.056 29.700 -0.180 0.000 0.991 196 E HN 0.331 nan 8.360 nan 0.000 0.484 197 T N -1.160 113.283 114.554 -0.185 0.000 2.906 197 T HA 0.749 5.098 4.350 -0.001 0.000 0.295 197 T C -0.892 173.936 174.700 0.214 0.000 1.061 197 T CA -0.966 61.181 62.100 0.079 0.000 1.000 197 T CB 2.045 70.942 68.868 0.048 0.000 1.103 197 T HN 0.145 nan 8.240 nan 0.000 0.486 198 A N 1.578 124.582 122.820 0.307 0.000 2.276 198 A HA 0.677 4.996 4.320 -0.001 0.000 0.316 198 A C -0.038 177.640 177.584 0.156 0.000 1.229 198 A CA -0.697 51.511 52.037 0.285 0.000 0.851 198 A CB 0.483 19.574 19.000 0.153 0.000 1.165 198 A HN 0.934 nan 8.150 nan 0.000 0.513 199 E N 2.355 122.648 120.200 0.156 0.000 2.199 199 E HA 0.533 4.882 4.350 -0.001 0.000 0.269 199 E C -1.531 175.134 176.600 0.108 0.000 0.899 199 E CA -0.568 55.909 56.400 0.128 0.000 0.772 199 E CB 1.724 31.523 29.700 0.164 0.000 1.155 199 E HN 0.374 nan 8.360 nan 0.000 0.408 200 V N 6.140 126.099 119.914 0.075 0.000 2.333 200 V HA 0.237 4.356 4.120 -0.001 0.000 0.274 200 V C 0.077 176.200 176.094 0.048 0.000 1.028 200 V CA -0.545 61.781 62.300 0.043 0.000 0.851 200 V CB 0.667 32.502 31.823 0.019 0.000 1.000 200 V HN 0.607 nan 8.190 nan 0.000 0.456 201 L N 6.021 127.278 121.223 0.056 0.000 2.331 201 L HA 0.557 4.896 4.340 -0.001 0.000 0.278 201 L C 0.424 177.301 176.870 0.011 0.000 1.106 201 L CA -0.072 54.809 54.840 0.069 0.000 0.824 201 L CB 0.684 42.816 42.059 0.121 0.000 1.142 201 L HN 0.777 nan 8.230 nan 0.000 0.443 202 E N 2.229 122.438 120.200 0.015 0.000 2.266 202 E HA 0.751 5.101 4.350 -0.001 0.000 0.268 202 E C -1.383 175.225 176.600 0.013 0.000 0.879 202 E CA -0.795 55.605 56.400 -0.001 0.000 0.762 202 E CB 2.283 31.990 29.700 0.012 0.000 1.199 202 E HN 0.434 nan 8.360 nan 0.000 0.422 203 S N 0.809 116.513 115.700 0.007 0.000 2.651 203 S HA 0.192 4.661 4.470 -0.001 0.000 0.279 203 S C -1.081 173.528 174.600 0.015 0.000 1.148 203 S CA -0.886 57.323 58.200 0.015 0.000 0.837 203 S CB 1.615 64.825 63.200 0.017 0.000 1.138 203 S HN 0.690 nan 8.310 nan 0.000 0.478 204 E N 1.493 121.702 120.200 0.015 0.000 2.502 204 E HA -0.036 4.314 4.350 -0.001 0.000 0.261 204 E C -0.575 176.030 176.600 0.009 0.000 0.974 204 E CA 0.257 56.665 56.400 0.014 0.000 0.936 204 E CB 0.342 30.047 29.700 0.010 0.000 0.926 204 E HN 0.343 nan 8.360 nan 0.000 0.459 205 M N 4.630 124.239 119.600 0.014 0.000 2.188 205 M HA 0.149 4.628 4.480 -0.001 0.000 0.354 205 M C -0.510 175.789 176.300 -0.002 0.000 1.342 205 M CA -0.216 55.088 55.300 0.007 0.000 1.117 205 M CB 0.280 32.891 32.600 0.018 0.000 1.670 205 M HN 0.422 nan 8.290 nan 0.000 0.466 206 I N 3.310 123.874 120.570 -0.011 0.000 2.331 206 I HA 0.076 4.245 4.170 -0.001 0.000 0.292 206 I C 0.263 176.362 176.117 -0.030 0.000 0.998 206 I CA -0.190 61.100 61.300 -0.016 0.000 1.267 206 I CB 0.942 38.934 38.000 -0.013 0.000 1.386 206 I HN 0.479 nan 8.210 nan 0.000 0.476 207 D N 4.678 125.057 120.400 -0.035 0.000 2.402 207 D HA 0.288 4.927 4.640 -0.001 0.000 0.235 207 D C -0.535 175.710 176.300 -0.093 0.000 1.226 207 D CA 0.419 54.386 54.000 -0.055 0.000 0.918 207 D CB 0.298 41.070 40.800 -0.046 0.000 1.043 207 D HN 0.487 nan 8.370 nan 0.000 0.506 208 T N 2.896 117.375 114.554 -0.126 0.000 3.159 208 T HA 0.344 4.693 4.350 -0.001 0.000 0.343 208 T C -2.350 172.195 174.700 -0.258 0.000 1.364 208 T CA -1.089 60.872 62.100 -0.233 0.000 1.102 208 T CB 1.511 70.284 68.868 -0.159 0.000 1.263 208 T HN 0.100 nan 8.240 nan 0.000 0.477 209 P HA 0.235 nan 4.420 nan 0.000 0.255 209 P C -0.385 176.846 177.300 -0.115 0.000 1.248 209 P CA 0.011 62.952 63.100 -0.265 0.000 0.807 209 P CB -0.051 31.486 31.700 -0.272 0.000 1.150 210 Y N 1.612 121.893 120.300 -0.032 0.000 2.767 210 Y HA 0.255 4.805 4.550 -0.001 0.000 0.354 210 Y C 1.203 177.073 175.900 -0.049 0.000 1.292 210 Y CA -0.776 57.292 58.100 -0.054 0.000 1.749 210 Y CB -0.851 37.555 38.460 -0.090 0.000 1.841 210 Y HN -0.028 nan 8.280 nan 0.000 0.454 211 T N -4.056 110.570 114.554 0.121 0.000 3.331 211 T HA 0.117 4.467 4.350 -0.001 0.000 0.282 211 T C -0.167 174.590 174.700 0.095 0.000 1.010 211 T CA -0.533 61.608 62.100 0.067 0.000 0.928 211 T CB -0.865 68.021 68.868 0.031 0.000 1.154 211 T HN 0.377 nan 8.240 nan 0.000 0.516 212 H N 1.361 120.452 119.070 0.036 0.000 2.929 212 H HA 0.451 5.006 4.556 -0.001 0.000 0.317 212 H C 1.540 176.899 175.328 0.052 0.000 1.031 212 H CA 1.380 57.460 56.048 0.054 0.000 1.466 212 H CB -0.053 29.749 29.762 0.067 0.000 1.482 212 H HN 0.505 nan 8.280 nan 0.000 0.561 213 G N 2.780 111.318 108.800 -0.437 0.000 2.148 213 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.254 213 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.254 213 G C 1.278 176.144 174.900 -0.056 0.000 0.981 213 G CA 0.516 45.445 45.100 -0.286 0.000 0.670 213 G HN 1.003 nan 8.290 nan 0.000 0.528 214 A N 0.146 122.953 122.820 -0.023 0.000 1.865 214 A HA 0.227 4.546 4.320 -0.001 0.000 0.217 214 A C 2.832 180.473 177.584 0.095 0.000 1.191 214 A CA 2.490 54.546 52.037 0.032 0.000 0.623 214 A CB -1.077 17.932 19.000 0.016 0.000 0.826 214 A HN 1.640 nan 8.150 nan 0.000 0.444 215 G N -1.170 107.675 108.800 0.074 0.000 2.418 215 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 215 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 215 G C 1.574 176.561 174.900 0.145 0.000 1.158 215 G CA 1.269 46.444 45.100 0.125 0.000 0.771 215 G HN 0.534 nan 8.290 nan 0.000 0.545 216 C N 0.481 119.825 119.300 0.074 0.000 2.425 216 C HA -0.006 4.454 4.460 -0.001 0.000 0.277 216 C C 3.216 178.236 174.990 0.050 0.000 1.280 216 C CA 1.542 60.584 59.018 0.039 0.000 1.744 216 C CB -0.921 26.812 27.740 -0.011 0.000 1.989 216 C HN 0.428 nan 8.230 nan 0.000 0.491 217 T N 0.425 115.052 114.554 0.123 0.000 2.896 217 T HA -0.068 4.282 4.350 -0.001 0.000 0.263 217 T C 1.453 176.273 174.700 0.201 0.000 1.050 217 T CA 1.009 63.224 62.100 0.190 0.000 1.140 217 T CB -0.336 68.707 68.868 0.292 0.000 0.877 217 T HN 0.513 nan 8.240 nan 0.000 0.457 218 F N 3.075 123.076 119.950 0.085 0.000 2.051 218 F HA -0.173 4.354 4.527 -0.000 0.000 0.296 218 F C 2.645 178.467 175.800 0.035 0.000 1.122 218 F CA 1.766 59.812 58.000 0.078 0.000 1.201 218 F CB -0.766 38.272 39.000 0.064 0.000 0.978 218 F HN 0.197 nan 8.300 nan 0.000 0.472 219 S N 0.596 116.276 115.700 -0.032 0.000 2.399 219 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 219 S C 2.213 176.738 174.600 -0.125 0.000 1.022 219 S CA 0.843 58.965 58.200 -0.130 0.000 0.983 219 S CB -1.254 61.960 63.200 0.024 0.000 0.803 219 S HN 0.484 nan 8.310 nan 0.000 0.480 220 A N 2.132 124.882 122.820 -0.117 0.000 1.898 220 A HA 0.377 4.697 4.320 -0.001 0.000 0.216 220 A C 2.557 180.092 177.584 -0.083 0.000 1.181 220 A CA 1.556 53.496 52.037 -0.162 0.000 0.620 220 A CB -1.467 17.273 19.000 -0.433 0.000 0.819 220 A HN 0.837 nan 8.150 nan 0.000 0.442 221 A N -0.404 122.292 122.820 -0.207 0.000 1.902 221 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 221 A C 2.235 179.669 177.584 -0.250 0.000 1.181 221 A CA 1.866 53.725 52.037 -0.297 0.000 0.623 221 A CB -0.982 17.820 19.000 -0.330 0.000 0.818 221 A HN 0.382 nan 8.150 nan 0.000 0.443 222 V N -0.196 119.514 119.914 -0.340 0.000 2.261 222 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 222 V C 2.758 178.750 176.094 -0.170 0.000 1.047 222 V CA 2.555 64.668 62.300 -0.313 0.000 1.015 222 V CB -1.453 30.121 31.823 -0.415 0.000 0.642 222 V HN 0.618 nan 8.190 nan 0.000 0.446 223 T N 0.576 115.080 114.554 -0.082 0.000 2.665 223 T HA -0.252 4.097 4.350 -0.001 0.000 0.268 223 T C 2.050 176.724 174.700 -0.043 0.000 1.035 223 T CA 1.907 64.004 62.100 -0.006 0.000 1.151 223 T CB -0.550 68.417 68.868 0.165 0.000 0.862 223 T HN 0.590 nan 8.240 nan 0.000 0.438 224 A N 1.212 124.054 122.820 0.035 0.000 1.877 224 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 224 A C 2.246 179.762 177.584 -0.114 0.000 1.186 224 A CA 1.922 53.931 52.037 -0.046 0.000 0.620 224 A CB -0.645 18.408 19.000 0.089 0.000 0.822 224 A HN 0.430 nan 8.150 nan 0.000 0.443 225 E N 0.000 120.129 120.200 -0.120 0.000 2.077 225 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 225 E C 1.871 178.380 176.600 -0.152 0.000 0.989 225 E CA 1.003 57.325 56.400 -0.130 0.000 0.800 225 E CB -0.339 29.284 29.700 -0.128 0.000 0.746 225 E HN 0.616 nan 8.360 nan 0.000 0.452 226 L N -0.473 120.657 121.223 -0.155 0.000 2.141 226 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 226 L C 2.340 179.105 176.870 -0.176 0.000 1.094 226 L CA 1.004 55.749 54.840 -0.157 0.000 0.763 226 L CB -0.454 41.521 42.059 -0.140 0.000 0.908 226 L HN 0.170 nan 8.230 nan 0.000 0.437 227 A N 0.002 122.709 122.820 -0.189 0.000 2.015 227 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 227 A C 2.171 179.522 177.584 -0.388 0.000 1.163 227 A CA 1.371 53.280 52.037 -0.213 0.000 0.646 227 A CB -0.244 18.637 19.000 -0.199 0.000 0.806 227 A HN 0.313 nan 8.150 nan 0.000 0.448 228 K N -1.605 118.542 120.400 -0.420 0.000 2.487 228 K HA 0.238 4.557 4.320 -0.001 0.000 0.192 228 K C 1.032 177.332 176.600 -0.499 0.000 1.027 228 K CA 0.515 56.398 56.287 -0.672 0.000 1.054 228 K CB 0.081 32.410 32.500 -0.284 0.000 0.824 228 K HN 0.623 nan 8.250 nan 0.000 0.510 229 G N 0.501 109.109 108.800 -0.321 0.000 2.179 229 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 229 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 229 G C 0.293 175.114 174.900 -0.131 0.000 0.990 229 G CA -0.185 44.797 45.100 -0.197 0.000 0.646 229 G HN 0.432 nan 8.290 nan 0.000 0.517 230 A N 0.302 123.042 122.820 -0.133 0.000 2.536 230 A HA 0.476 4.795 4.320 -0.001 0.000 0.234 230 A C 0.763 178.281 177.584 -0.110 0.000 1.076 230 A CA 0.518 52.492 52.037 -0.104 0.000 0.769 230 A CB 0.244 19.181 19.000 -0.104 0.000 1.020 230 A HN 0.408 nan 8.150 nan 0.000 0.508 231 E N 0.432 120.574 120.200 -0.097 0.000 2.374 231 E HA 0.150 4.499 4.350 -0.001 0.000 0.260 231 E C 1.526 178.008 176.600 -0.198 0.000 1.101 231 E CA -0.272 56.059 56.400 -0.116 0.000 0.907 231 E CB 0.713 30.367 29.700 -0.076 0.000 1.014 231 E HN 0.369 nan 8.360 nan 0.000 0.427 232 V N 2.815 122.559 119.914 -0.282 0.000 2.233 232 V HA -0.316 3.803 4.120 -0.001 0.000 0.247 232 V C 2.191 177.993 176.094 -0.487 0.000 1.050 232 V CA 2.066 64.087 62.300 -0.465 0.000 1.010 232 V CB -0.460 30.845 31.823 -0.863 0.000 0.637 232 V HN 0.626 nan 8.190 nan 0.000 0.444 233 K N -0.326 119.791 120.400 -0.471 0.000 2.026 233 K HA -0.219 4.101 4.320 -0.001 0.000 0.208 233 K C 2.304 178.479 176.600 -0.708 0.000 1.048 233 K CA 1.606 57.553 56.287 -0.567 0.000 0.929 233 K CB -0.285 32.009 32.500 -0.343 0.000 0.713 233 K HN 0.530 nan 8.250 nan 0.000 0.439 234 E N 0.824 120.849 120.200 -0.292 0.000 2.097 234 E HA -0.262 4.088 4.350 -0.001 0.000 0.196 234 E C 1.899 178.427 176.600 -0.121 0.000 1.000 234 E CA 1.389 57.747 56.400 -0.071 0.000 0.804 234 E CB -0.048 29.647 29.700 -0.008 0.000 0.740 234 E HN 0.334 nan 8.360 nan 0.000 0.454 235 A N 1.015 123.715 122.820 -0.200 0.000 1.873 235 A HA -0.141 4.179 4.320 -0.001 0.000 0.215 235 A C 2.193 179.657 177.584 -0.200 0.000 1.186 235 A CA 1.295 53.223 52.037 -0.182 0.000 0.616 235 A CB -0.590 18.285 19.000 -0.208 0.000 0.823 235 A HN 0.312 nan 8.150 nan 0.000 0.442 236 I N -1.458 118.936 120.570 -0.292 0.000 2.163 236 I HA -0.344 3.825 4.170 -0.001 0.000 0.243 236 I C 2.465 178.568 176.117 -0.024 0.000 1.085 236 I CA 1.798 62.970 61.300 -0.213 0.000 1.347 236 I CB -0.659 37.200 38.000 -0.235 0.000 1.044 236 I HN 0.482 nan 8.210 nan 0.000 0.408 237 Y N 0.744 121.081 120.300 0.060 0.000 2.128 237 Y HA -0.286 4.263 4.550 -0.001 0.000 0.284 237 Y C 2.749 178.703 175.900 0.090 0.000 1.154 237 Y CA 0.682 58.831 58.100 0.081 0.000 1.149 237 Y CB -0.658 37.831 38.460 0.050 0.000 0.976 237 Y HN 0.155 nan 8.280 nan 0.000 0.505 238 A N 0.588 123.517 122.820 0.181 0.000 1.908 238 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 238 A C 2.426 180.104 177.584 0.156 0.000 1.181 238 A CA 1.958 54.076 52.037 0.135 0.000 0.627 238 A CB -1.221 17.813 19.000 0.057 0.000 0.818 238 A HN 0.460 nan 8.150 nan 0.000 0.445 239 A N -0.314 122.560 122.820 0.090 0.000 1.898 239 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 239 A C 2.059 179.880 177.584 0.394 0.000 1.181 239 A CA 2.313 54.407 52.037 0.095 0.000 0.620 239 A CB -0.418 18.396 19.000 -0.309 0.000 0.819 239 A HN 0.459 nan 8.150 nan 0.000 0.442 240 K N 0.405 121.083 120.400 0.463 0.000 2.063 240 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 240 K C 1.930 178.690 176.600 0.267 0.000 1.048 240 K CA 2.121 58.649 56.287 0.401 0.000 0.928 240 K CB -0.327 32.366 32.500 0.322 0.000 0.713 240 K HN 0.609 nan 8.250 nan 0.000 0.442 241 E N -1.234 119.112 120.200 0.244 0.000 2.106 241 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 241 E C 1.807 178.523 176.600 0.194 0.000 0.984 241 E CA 0.928 57.438 56.400 0.183 0.000 0.806 241 E CB -0.203 29.598 29.700 0.167 0.000 0.750 241 E HN 0.366 nan 8.360 nan 0.000 0.458 242 F N 1.294 121.308 119.950 0.108 0.000 2.051 242 F HA -0.202 4.324 4.527 -0.001 0.000 0.296 242 F C 1.956 177.807 175.800 0.085 0.000 1.122 242 F CA 1.936 59.992 58.000 0.093 0.000 1.201 242 F CB -0.194 38.862 39.000 0.094 0.000 0.978 242 F HN 0.050 nan 8.300 nan 0.000 0.472 243 I N -1.200 119.519 120.570 0.248 0.000 2.394 243 I HA -0.166 4.003 4.170 -0.001 0.000 0.251 243 I C 2.133 178.247 176.117 -0.005 0.000 1.136 243 I CA 1.507 62.862 61.300 0.091 0.000 1.425 243 I CB -1.841 36.266 38.000 0.179 0.000 1.079 243 I HN 0.006 nan 8.210 nan 0.000 0.425 244 T N 1.393 115.967 114.554 0.034 0.000 2.635 244 T HA -0.254 4.096 4.350 -0.001 0.000 0.267 244 T C 2.148 176.826 174.700 -0.035 0.000 1.040 244 T CA 2.134 64.237 62.100 0.005 0.000 1.156 244 T CB -0.645 68.242 68.868 0.031 0.000 0.863 244 T HN 0.555 nan 8.240 nan 0.000 0.430 245 A N 1.283 124.062 122.820 -0.068 0.000 1.902 245 A HA 0.187 4.507 4.320 -0.001 0.000 0.217 245 A C 2.630 180.120 177.584 -0.156 0.000 1.181 245 A CA 1.853 53.825 52.037 -0.108 0.000 0.623 245 A CB -1.056 17.862 19.000 -0.136 0.000 0.818 245 A HN 0.531 nan 8.150 nan 0.000 0.443 246 A N -0.458 122.207 122.820 -0.258 0.000 1.968 246 A HA 0.053 4.373 4.320 -0.001 0.000 0.217 246 A C 2.062 179.554 177.584 -0.153 0.000 1.169 246 A CA 1.290 53.160 52.037 -0.280 0.000 0.638 246 A CB -0.509 18.216 19.000 -0.458 0.000 0.812 246 A HN 0.480 nan 8.150 nan 0.000 0.446 247 I N -0.647 119.862 120.570 -0.102 0.000 2.286 247 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 247 I C 2.430 178.540 176.117 -0.011 0.000 1.104 247 I CA 1.494 62.767 61.300 -0.045 0.000 1.397 247 I CB -0.156 37.826 38.000 -0.031 0.000 1.072 247 I HN 0.292 nan 8.210 nan 0.000 0.417 248 K N 0.847 121.235 120.400 -0.019 0.000 2.152 248 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 248 K C 1.102 177.718 176.600 0.027 0.000 1.048 248 K CA 1.296 57.583 56.287 0.001 0.000 0.933 248 K CB 0.181 32.675 32.500 -0.010 0.000 0.721 248 K HN 0.231 nan 8.250 nan 0.000 0.447 249 E N 0.900 121.117 120.200 0.028 0.000 2.499 249 E HA 0.014 4.363 4.350 -0.001 0.000 0.199 249 E C -0.035 176.666 176.600 0.167 0.000 1.016 249 E CA -0.034 56.411 56.400 0.075 0.000 0.933 249 E CB 0.850 30.576 29.700 0.044 0.000 1.050 249 E HN 0.271 nan 8.360 nan 0.000 0.462 250 S N 0.950 116.729 115.700 0.132 0.000 2.589 250 S HA 0.458 4.928 4.470 -0.001 0.000 0.265 250 S C 0.086 174.831 174.600 0.242 0.000 1.342 250 S CA -0.541 57.726 58.200 0.111 0.000 1.005 250 S CB 0.305 63.539 63.200 0.055 0.000 0.909 250 S HN 0.194 nan 8.310 nan 0.000 0.555 251 F N -2.662 117.254 119.950 -0.057 0.000 2.686 251 F HA 0.833 5.360 4.527 -0.001 0.000 0.311 251 F C -3.380 171.984 175.800 -0.726 0.000 1.128 251 F CA -2.687 55.144 58.000 -0.281 0.000 0.946 251 F CB 0.605 39.519 39.000 -0.144 0.000 1.336 251 F HN 0.373 nan 8.300 nan 0.000 0.457 252 P HA 0.413 nan 4.420 nan 0.000 0.284 252 P C -0.103 177.074 177.300 -0.205 0.000 1.258 252 P CA -0.434 62.223 63.100 -0.739 0.000 0.824 252 P CB 2.167 33.522 31.700 -0.576 0.000 1.038 253 L N 0.710 121.798 121.223 -0.225 0.000 2.269 253 L HA 0.125 4.464 4.340 -0.001 0.000 0.200 253 L C 0.961 177.758 176.870 -0.121 0.000 1.069 253 L CA 1.109 55.902 54.840 -0.078 0.000 0.804 253 L CB -0.240 41.780 42.059 -0.065 0.000 0.987 253 L HN 0.554 nan 8.230 nan 0.000 0.468 254 N N -2.376 116.186 118.700 -0.231 0.000 3.506 254 N HA -0.012 4.728 4.740 -0.001 0.000 0.331 254 N C 0.042 175.353 175.510 -0.332 0.000 1.631 254 N CA -0.634 52.254 53.050 -0.269 0.000 0.786 254 N CB -0.137 38.153 38.487 -0.329 0.000 2.023 254 N HN -0.080 nan 8.380 nan 0.000 0.621 255 Q N -0.808 118.721 119.800 -0.451 0.000 2.482 255 Q HA -0.003 4.337 4.340 -0.001 0.000 0.209 255 Q C -0.095 175.567 176.000 -0.563 0.000 0.961 255 Q CA 1.168 56.679 55.803 -0.487 0.000 0.945 255 Q CB -0.330 28.079 28.738 -0.549 0.000 1.012 255 Q HN 0.789 nan 8.270 nan 0.000 0.515 256 Y N -0.700 119.358 120.300 -0.404 0.000 2.483 256 Y HA 0.394 4.944 4.550 -0.001 0.000 0.258 256 Y C 0.660 176.336 175.900 -0.374 0.000 1.083 256 Y CA -0.319 57.521 58.100 -0.434 0.000 1.283 256 Y CB 1.575 39.559 38.460 -0.794 0.000 1.178 256 Y HN -0.041 nan 8.280 nan 0.000 0.515 257 V N -0.155 119.595 119.914 -0.273 0.000 2.932 257 V HA 0.812 4.931 4.120 -0.001 0.000 0.307 257 V C -0.898 175.079 176.094 -0.195 0.000 1.147 257 V CA -0.637 61.546 62.300 -0.196 0.000 0.951 257 V CB 1.953 33.622 31.823 -0.257 0.000 1.031 257 V HN 0.109 nan 8.190 nan 0.000 0.426 258 G N 6.417 115.156 108.800 -0.102 0.000 2.760 258 G HA2 0.697 4.657 3.960 -0.001 0.000 0.285 258 G HA3 0.697 4.657 3.960 -0.001 0.000 0.285 258 G C -3.253 171.560 174.900 -0.146 0.000 1.496 258 G CA -1.201 43.718 45.100 -0.303 0.000 1.026 258 G HN 0.546 nan 8.290 nan 0.000 0.536 259 P HA 0.315 nan 4.420 nan 0.000 0.278 259 P C 0.586 177.692 177.300 -0.325 0.000 1.266 259 P CA -0.192 62.802 63.100 -0.176 0.000 0.807 259 P CB 1.241 32.863 31.700 -0.129 0.000 1.094 260 T N -2.321 112.104 114.554 -0.215 0.000 2.868 260 T HA 0.210 4.559 4.350 -0.001 0.000 0.292 260 T C 0.139 174.662 174.700 -0.294 0.000 1.028 260 T CA -0.638 61.302 62.100 -0.267 0.000 1.059 260 T CB 0.359 69.049 68.868 -0.296 0.000 0.991 260 T HN 0.343 nan 8.240 nan 0.000 0.531 261 K N 1.217 121.523 120.400 -0.156 0.000 2.257 261 K HA 0.199 4.518 4.320 -0.001 0.000 0.270 261 K C 0.412 176.930 176.600 -0.137 0.000 1.098 261 K CA -0.540 55.758 56.287 0.019 0.000 0.943 261 K CB -0.033 32.564 32.500 0.163 0.000 1.316 261 K HN 0.763 nan 8.250 nan 0.000 0.447 262 H N 0.181 119.272 119.070 0.035 0.000 2.387 262 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 262 H C 1.895 177.226 175.328 0.005 0.000 1.099 262 H CA 2.199 58.267 56.048 0.033 0.000 1.315 262 H CB 0.288 30.167 29.762 0.194 0.000 1.380 262 H HN 0.632 nan 8.280 nan 0.000 0.513 263 S N 0.234 116.026 115.700 0.154 0.000 2.515 263 S HA 0.003 4.472 4.470 -0.001 0.000 0.231 263 S C 2.335 176.947 174.600 0.021 0.000 0.987 263 S CA 0.343 58.607 58.200 0.106 0.000 0.936 263 S CB -0.272 62.989 63.200 0.101 0.000 0.766 263 S HN 0.511 nan 8.310 nan 0.000 0.528 264 A N 2.721 125.506 122.820 -0.057 0.000 1.869 264 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 264 A C 2.177 179.721 177.584 -0.067 0.000 1.203 264 A CA 1.937 53.929 52.037 -0.074 0.000 0.638 264 A CB -1.228 17.699 19.000 -0.122 0.000 0.831 264 A HN 0.536 nan 8.150 nan 0.000 0.450 265 L N -0.220 120.927 121.223 -0.128 0.000 2.043 265 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 265 L C 2.534 179.428 176.870 0.040 0.000 1.075 265 L CA 2.636 57.455 54.840 -0.035 0.000 0.752 265 L CB -0.672 41.390 42.059 0.004 0.000 0.891 265 L HN 0.536 nan 8.230 nan 0.000 0.432 266 R N -0.383 120.158 120.500 0.069 0.000 2.070 266 R HA -0.103 4.236 4.340 -0.001 0.000 0.233 266 R C 0.960 177.290 176.300 0.051 0.000 1.137 266 R CA 1.136 57.284 56.100 0.081 0.000 0.945 266 R CB -0.443 29.919 30.300 0.103 0.000 0.845 266 R HN 0.377 nan 8.270 nan 0.000 0.430 267 L N 3.290 124.535 121.223 0.036 0.000 2.450 267 L HA 0.027 4.366 4.340 -0.001 0.000 0.256 267 L C -0.450 176.431 176.870 0.019 0.000 1.374 267 L CA -0.276 54.578 54.840 0.025 0.000 1.210 267 L CB -1.287 40.783 42.059 0.017 0.000 1.394 267 L HN 0.383 nan 8.230 nan 0.000 0.438 268 N N 0.000 118.715 118.700 0.024 0.000 1.763 268 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 268 N CA 0.000 53.063 53.050 0.022 0.000 0.885 268 N CB 0.000 38.497 38.487 0.017 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667