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 1yit_1_A DATA FIRST_RESID 1 DATA SEQUENCE GRRIQGQRRG RGTSTFRAPS HRYKADLEHR KVEDGDVIAG TVVDIEHDPA DATA SEQUENCE RSAPVAAVEF EDGDRRLILA PEGVGVGDEL QVGVSAEIAP GNTLPLAEIP DATA SEQUENCE EGVPVCNVES SPGDGGKFAR ASGVNAQLLT HDRNVAVVKL PSGEMKRLDP DATA SEQUENCE QCRATIGVVA GGGRTDKPFV KAGNKHHKMK ARGTKWPNVR GVAMNAVDHP DATA SEQUENCE FGGGGRQHPG KPKSISRNAP PGRKVGDIAS KRTGRGG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 2 R N -0.073 120.418 120.500 -0.015 0.000 2.758 2 R HA 0.588 4.928 4.340 -0.000 0.000 0.265 2 R C 0.089 176.376 176.300 -0.022 0.000 1.016 2 R CA -1.009 55.083 56.100 -0.012 0.000 1.040 2 R CB 1.181 31.480 30.300 -0.001 0.000 1.152 2 R HN 0.403 nan 8.270 nan 0.000 0.503 3 R N 2.006 122.493 120.500 -0.023 0.000 2.623 3 R HA 0.086 4.426 4.340 -0.000 0.000 0.271 3 R C 0.651 176.935 176.300 -0.028 0.000 1.043 3 R CA 0.047 56.125 56.100 -0.035 0.000 1.083 3 R CB -0.235 30.043 30.300 -0.038 0.000 0.974 3 R HN 0.616 nan 8.270 nan 0.000 0.436 4 I N -1.310 119.234 120.570 -0.043 0.000 3.021 4 I HA 0.033 4.203 4.170 -0.000 0.000 0.303 4 I C 1.621 177.731 176.117 -0.011 0.000 1.044 4 I CA -0.664 60.628 61.300 -0.013 0.000 1.266 4 I CB 0.603 38.577 38.000 -0.043 0.000 1.447 4 I HN 0.553 nan 8.210 nan 0.000 0.593 5 Q N 2.125 121.942 119.800 0.029 0.000 2.112 5 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 5 Q C 1.956 177.911 176.000 -0.076 0.000 0.987 5 Q CA 2.338 58.153 55.803 0.020 0.000 0.858 5 Q CB -0.464 28.323 28.738 0.081 0.000 0.905 5 Q HN 1.057 nan 8.270 nan 0.000 0.420 6 G N -0.046 108.720 108.800 -0.057 0.000 2.479 6 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 6 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 6 G C 1.089 175.898 174.900 -0.152 0.000 1.115 6 G CA 0.742 45.784 45.100 -0.097 0.000 0.757 6 G HN 0.435 nan 8.290 nan 0.000 0.560 7 Q N -0.841 118.875 119.800 -0.141 0.000 2.302 7 Q HA 0.099 4.439 4.340 -0.000 0.000 0.202 7 Q C 2.753 178.634 176.000 -0.199 0.000 0.936 7 Q CA 0.202 55.921 55.803 -0.141 0.000 0.886 7 Q CB 0.110 28.791 28.738 -0.095 0.000 0.986 7 Q HN 0.182 nan 8.270 nan 0.000 0.487 8 R N 0.720 121.068 120.500 -0.254 0.000 2.090 8 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 8 R C 1.977 177.829 176.300 -0.748 0.000 1.110 8 R CA 1.013 56.915 56.100 -0.330 0.000 0.973 8 R CB -0.223 29.979 30.300 -0.163 0.000 0.869 8 R HN 0.135 nan 8.270 nan 0.000 0.440 9 R N -0.699 119.172 120.500 -1.050 0.000 2.143 9 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 9 R C 2.238 178.250 176.300 -0.479 0.000 1.126 9 R CA 1.889 57.328 56.100 -1.102 0.000 0.927 9 R CB -1.087 28.901 30.300 -0.520 0.000 0.860 9 R HN 0.435 nan 8.270 nan 0.000 0.433 10 G N 0.837 109.468 108.800 -0.281 0.000 2.507 10 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.221 10 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.221 10 G C 1.295 176.132 174.900 -0.105 0.000 1.119 10 G CA 0.886 45.898 45.100 -0.145 0.000 0.751 10 G HN 0.357 nan 8.290 nan 0.000 0.574 11 R N 0.087 120.512 120.500 -0.125 0.000 2.249 11 R HA 0.043 4.383 4.340 -0.000 0.000 0.230 11 R C 1.881 178.177 176.300 -0.006 0.000 1.121 11 R CA 0.488 56.556 56.100 -0.054 0.000 0.997 11 R CB -0.330 29.946 30.300 -0.040 0.000 0.867 11 R HN 0.440 nan 8.270 nan 0.000 0.465 12 G N 1.855 110.658 108.800 0.005 0.000 2.246 12 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.273 12 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.273 12 G C 0.286 175.255 174.900 0.115 0.000 1.055 12 G CA 0.547 45.687 45.100 0.067 0.000 0.851 12 G HN 0.467 nan 8.290 nan 0.000 0.500 13 T N -2.750 111.925 114.554 0.202 0.000 2.788 13 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 13 T C 1.673 176.456 174.700 0.139 0.000 1.007 13 T CA 0.704 62.907 62.100 0.172 0.000 1.005 13 T CB 1.599 70.590 68.868 0.205 0.000 1.012 13 T HN 0.855 nan 8.240 nan 0.000 0.530 14 S N 0.745 116.476 115.700 0.051 0.000 2.377 14 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 14 S C 2.121 176.692 174.600 -0.050 0.000 1.042 14 S CA 2.451 60.649 58.200 -0.003 0.000 1.086 14 S CB -1.578 61.605 63.200 -0.028 0.000 0.995 14 S HN 0.863 nan 8.310 nan 0.000 0.428 15 T N 1.073 115.541 114.554 -0.144 0.000 2.680 15 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 15 T C 1.278 175.707 174.700 -0.452 0.000 1.033 15 T CA 2.136 64.016 62.100 -0.367 0.000 1.152 15 T CB -0.615 67.869 68.868 -0.640 0.000 0.859 15 T HN 0.565 nan 8.240 nan 0.000 0.452 16 F N 0.329 120.286 119.950 0.012 0.000 2.754 16 F HA 0.288 4.815 4.527 -0.000 0.000 0.297 16 F C 1.548 177.357 175.800 0.015 0.000 1.122 16 F CA -0.265 57.745 58.000 0.016 0.000 1.400 16 F CB -0.064 38.944 39.000 0.014 0.000 1.117 16 F HN -0.175 nan 8.300 nan 0.000 0.587 17 R N 0.734 121.310 120.500 0.126 0.000 2.637 17 R HA 0.582 4.922 4.340 -0.000 0.000 0.269 17 R C -0.027 176.296 176.300 0.038 0.000 1.089 17 R CA -0.323 55.824 56.100 0.079 0.000 1.177 17 R CB 0.658 30.987 30.300 0.048 0.000 1.091 17 R HN 0.080 nan 8.270 nan 0.000 0.540 18 A N 2.692 125.526 122.820 0.023 0.000 2.310 18 A HA 0.340 4.660 4.320 -0.000 0.000 0.299 18 A C -1.984 175.508 177.584 -0.152 0.000 1.147 18 A CA -1.609 50.412 52.037 -0.025 0.000 0.818 18 A CB 0.444 19.476 19.000 0.053 0.000 1.096 18 A HN 0.543 nan 8.150 nan 0.000 0.495 19 P HA 0.032 nan 4.420 nan 0.000 0.237 19 P C 0.607 177.515 177.300 -0.652 0.000 1.701 19 P CA 0.227 63.173 63.100 -0.257 0.000 0.955 19 P CB -0.198 31.358 31.700 -0.240 0.000 1.937 20 S N 1.479 116.886 115.700 -0.489 0.000 2.372 20 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 20 S C 1.791 176.240 174.600 -0.252 0.000 1.044 20 S CA 1.742 59.663 58.200 -0.466 0.000 1.050 20 S CB -1.164 61.973 63.200 -0.105 0.000 0.901 20 S HN 0.643 nan 8.310 nan 0.000 0.447 21 H N 0.796 119.751 119.070 -0.191 0.000 2.557 21 H HA 0.087 4.643 4.556 -0.000 0.000 0.287 21 H C 1.397 176.685 175.328 -0.066 0.000 1.043 21 H CA 0.951 56.944 56.048 -0.091 0.000 1.226 21 H CB -0.343 29.378 29.762 -0.068 0.000 1.361 21 H HN 0.354 nan 8.280 nan 0.000 0.592 22 R N -0.419 119.719 120.500 -0.603 0.000 2.437 22 R HA 0.193 4.533 4.340 -0.000 0.000 0.257 22 R C -0.336 175.966 176.300 0.002 0.000 0.927 22 R CA -0.245 55.637 56.100 -0.363 0.000 1.078 22 R CB 0.576 30.606 30.300 -0.450 0.000 1.161 22 R HN 0.299 nan 8.270 nan 0.000 0.529 23 Y N 0.615 120.851 120.300 -0.106 0.000 2.299 23 Y HA 0.097 4.647 4.550 -0.000 0.000 0.326 23 Y C 1.385 177.258 175.900 -0.044 0.000 1.164 23 Y CA -0.631 57.431 58.100 -0.063 0.000 1.234 23 Y CB 1.476 39.909 38.460 -0.045 0.000 1.219 23 Y HN -0.149 nan 8.280 nan 0.000 0.497 24 K N 2.323 122.782 120.400 0.099 0.000 2.005 24 K HA 0.158 4.478 4.320 -0.000 0.000 0.206 24 K C 0.018 176.632 176.600 0.024 0.000 1.044 24 K CA 0.895 57.204 56.287 0.037 0.000 0.942 24 K CB 0.155 32.653 32.500 -0.002 0.000 0.727 24 K HN 0.631 nan 8.250 nan 0.000 0.439 25 A N 0.980 123.796 122.820 -0.008 0.000 2.594 25 A HA 0.246 4.566 4.320 -0.000 0.000 0.295 25 A C -1.815 175.750 177.584 -0.032 0.000 1.071 25 A CA -0.698 51.334 52.037 -0.009 0.000 0.685 25 A CB 1.580 20.573 19.000 -0.011 0.000 1.285 25 A HN 0.135 nan 8.150 nan 0.000 0.405 26 D N 2.054 122.443 120.400 -0.018 0.000 2.563 26 D HA 0.365 5.005 4.640 -0.000 0.000 0.222 26 D C -0.135 176.134 176.300 -0.052 0.000 1.145 26 D CA -0.122 53.858 54.000 -0.033 0.000 1.001 26 D CB -0.527 40.265 40.800 -0.014 0.000 1.049 26 D HN 0.443 nan 8.370 nan 0.000 0.515 27 L N 2.671 123.851 121.223 -0.072 0.000 2.700 27 L HA 0.036 4.376 4.340 -0.000 0.000 0.276 27 L C 0.590 177.387 176.870 -0.121 0.000 1.200 27 L CA 0.924 55.715 54.840 -0.083 0.000 0.951 27 L CB -0.073 41.928 42.059 -0.095 0.000 1.226 27 L HN 0.348 nan 8.230 nan 0.000 0.489 28 E N 1.793 121.926 120.200 -0.112 0.000 2.352 28 E HA 0.311 4.661 4.350 -0.000 0.000 0.280 28 E C -1.062 175.482 176.600 -0.093 0.000 0.930 28 E CA -1.013 55.293 56.400 -0.157 0.000 0.765 28 E CB 1.722 31.366 29.700 -0.093 0.000 1.219 28 E HN 0.433 nan 8.360 nan 0.000 0.434 29 H N 1.680 120.737 119.070 -0.022 0.000 2.948 29 H HA 0.094 4.650 4.556 -0.000 0.000 0.351 29 H C 0.520 175.821 175.328 -0.045 0.000 1.079 29 H CA 0.606 56.642 56.048 -0.020 0.000 1.407 29 H CB 0.512 30.263 29.762 -0.019 0.000 1.373 29 H HN 0.239 nan 8.280 nan 0.000 0.605 30 R N 1.576 122.119 120.500 0.071 0.000 2.649 30 R HA 0.226 4.566 4.340 -0.000 0.000 0.270 30 R C 0.212 176.478 176.300 -0.057 0.000 1.105 30 R CA -0.342 55.716 56.100 -0.069 0.000 1.193 30 R CB 0.728 30.876 30.300 -0.253 0.000 1.120 30 R HN 0.542 nan 8.270 nan 0.000 0.561 31 K N 0.051 120.397 120.400 -0.090 0.000 2.221 31 K HA 0.560 4.880 4.320 -0.000 0.000 0.243 31 K C -1.282 175.266 176.600 -0.087 0.000 0.968 31 K CA -0.750 55.498 56.287 -0.066 0.000 0.846 31 K CB 2.185 34.656 32.500 -0.050 0.000 1.141 31 K HN 0.152 nan 8.250 nan 0.000 0.434 32 V N 2.213 122.090 119.914 -0.062 0.000 2.752 32 V HA 0.027 4.147 4.120 -0.000 0.000 0.302 32 V C 0.040 176.112 176.094 -0.037 0.000 1.133 32 V CA -0.836 61.430 62.300 -0.057 0.000 0.919 32 V CB 1.582 33.373 31.823 -0.054 0.000 1.026 32 V HN 0.788 nan 8.190 nan 0.000 0.429 33 E N 1.842 122.023 120.200 -0.031 0.000 2.136 33 E HA -0.149 4.201 4.350 -0.000 0.000 0.202 33 E C 0.757 177.347 176.600 -0.017 0.000 1.019 33 E CA 2.275 58.662 56.400 -0.021 0.000 0.819 33 E CB 0.091 29.781 29.700 -0.017 0.000 0.739 33 E HN 0.822 nan 8.360 nan 0.000 0.458 34 D N -5.231 115.159 120.400 -0.018 0.000 3.883 34 D HA 0.082 4.722 4.640 -0.000 0.000 0.364 34 D C 0.845 177.138 176.300 -0.011 0.000 1.601 34 D CA 0.529 54.521 54.000 -0.013 0.000 0.882 34 D CB -0.345 40.450 40.800 -0.009 0.000 1.441 34 D HN 0.247 nan 8.370 nan 0.000 0.540 35 G N 1.157 109.953 108.800 -0.007 0.000 4.236 35 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.222 35 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.222 35 G C 0.588 175.487 174.900 -0.002 0.000 1.354 35 G CA 2.157 47.255 45.100 -0.003 0.000 0.966 35 G HN 1.749 nan 8.290 nan 0.000 0.624 36 D N -2.752 117.646 120.400 -0.004 0.000 2.729 36 D HA -0.199 4.441 4.640 -0.000 0.000 0.188 36 D C 1.836 178.142 176.300 0.010 0.000 0.917 36 D CA 2.251 56.251 54.000 -0.000 0.000 0.989 36 D CB -1.857 38.944 40.800 0.002 0.000 1.034 36 D HN 1.946 nan 8.370 nan 0.000 0.463 37 V N -1.023 118.897 119.914 0.009 0.000 2.613 37 V HA -0.136 3.984 4.120 -0.000 0.000 0.259 37 V C 1.542 177.658 176.094 0.037 0.000 1.099 37 V CA 1.234 63.545 62.300 0.019 0.000 1.115 37 V CB -0.949 30.882 31.823 0.013 0.000 0.686 37 V HN 0.414 nan 8.190 nan 0.000 0.481 38 I N 1.975 122.566 120.570 0.034 0.000 2.710 38 I HA 0.528 4.698 4.170 -0.000 0.000 0.286 38 I C 0.443 176.653 176.117 0.156 0.000 1.181 38 I CA 1.122 62.467 61.300 0.075 0.000 1.430 38 I CB -0.116 37.880 38.000 -0.007 0.000 1.367 38 I HN 0.590 nan 8.210 nan 0.000 0.577 39 A N 4.513 127.489 122.820 0.259 0.000 2.605 39 A HA 0.852 5.172 4.320 -0.000 0.000 0.294 39 A C -0.436 177.261 177.584 0.187 0.000 1.062 39 A CA -0.017 52.151 52.037 0.217 0.000 0.682 39 A CB 1.667 20.723 19.000 0.093 0.000 1.278 39 A HN 0.867 nan 8.150 nan 0.000 0.410 40 G N -0.729 108.016 108.800 -0.093 0.000 2.721 40 G HA2 0.696 4.656 3.960 -0.000 0.000 0.296 40 G HA3 0.696 4.656 3.960 -0.000 0.000 0.296 40 G C -1.183 173.549 174.900 -0.280 0.000 1.383 40 G CA -0.212 44.669 45.100 -0.365 0.000 0.788 40 G HN 0.951 nan 8.290 nan 0.000 0.500 41 T N 0.359 114.751 114.554 -0.270 0.000 2.824 41 T HA 0.481 4.831 4.350 -0.000 0.000 0.282 41 T C 0.006 174.603 174.700 -0.172 0.000 0.993 41 T CA -0.312 61.686 62.100 -0.170 0.000 0.967 41 T CB 1.791 70.597 68.868 -0.103 0.000 0.960 41 T HN 0.444 nan 8.240 nan 0.000 0.441 42 V N 4.143 123.980 119.914 -0.128 0.000 2.540 42 V HA 0.030 4.150 4.120 -0.000 0.000 0.297 42 V C 1.136 177.185 176.094 -0.075 0.000 1.024 42 V CA 0.410 62.650 62.300 -0.100 0.000 1.105 42 V CB 0.822 32.604 31.823 -0.067 0.000 0.938 42 V HN 0.857 nan 8.190 nan 0.000 0.482 43 V N 2.714 122.587 119.914 -0.067 0.000 3.048 43 V HA 0.244 4.364 4.120 -0.000 0.000 0.241 43 V C 0.401 176.477 176.094 -0.031 0.000 1.129 43 V CA 0.943 63.216 62.300 -0.046 0.000 1.128 43 V CB 0.390 32.187 31.823 -0.043 0.000 0.849 43 V HN 0.972 nan 8.190 nan 0.000 0.475 44 D N -1.427 118.956 120.400 -0.028 0.000 2.622 44 D HA 0.368 5.008 4.640 -0.000 0.000 0.255 44 D C -1.838 174.454 176.300 -0.014 0.000 1.246 44 D CA -0.351 53.639 54.000 -0.017 0.000 0.795 44 D CB 2.337 43.131 40.800 -0.010 0.000 1.369 44 D HN -0.148 nan 8.370 nan 0.000 0.425 45 I N 2.405 122.972 120.570 -0.006 0.000 2.420 45 I HA 0.289 4.459 4.170 -0.000 0.000 0.282 45 I C 0.248 176.371 176.117 0.010 0.000 1.019 45 I CA -0.375 60.923 61.300 -0.002 0.000 1.130 45 I CB 1.028 39.028 38.000 -0.001 0.000 1.262 45 I HN 0.297 nan 8.210 nan 0.000 0.454 46 E N 3.472 123.679 120.200 0.011 0.000 2.243 46 E HA 0.375 4.725 4.350 -0.000 0.000 0.260 46 E C -0.870 175.760 176.600 0.049 0.000 0.985 46 E CA -0.886 55.534 56.400 0.032 0.000 0.858 46 E CB 1.753 31.465 29.700 0.020 0.000 1.210 46 E HN 0.446 nan 8.360 nan 0.000 0.411 47 H N 0.494 119.552 119.070 -0.019 0.000 2.527 47 H HA 0.162 4.718 4.556 -0.000 0.000 0.321 47 H C -1.274 174.036 175.328 -0.030 0.000 1.087 47 H CA -0.442 55.592 56.048 -0.024 0.000 1.337 47 H CB 0.900 30.650 29.762 -0.020 0.000 1.440 47 H HN 0.255 nan 8.280 nan 0.000 0.490 48 D N 5.486 125.526 120.400 -0.599 0.000 2.373 48 D HA 0.216 4.856 4.640 -0.000 0.000 0.227 48 D C -1.897 174.035 176.300 -0.613 0.000 1.091 48 D CA -2.606 51.123 54.000 -0.451 0.000 0.840 48 D CB 1.708 42.328 40.800 -0.301 0.000 1.060 48 D HN 0.402 nan 8.370 nan 0.000 0.502 49 P HA -0.060 nan 4.420 nan 0.000 0.221 49 P C 0.616 177.790 177.300 -0.210 0.000 1.145 49 P CA 0.805 63.830 63.100 -0.124 0.000 0.795 49 P CB 0.339 32.097 31.700 0.096 0.000 0.775 50 A N -0.619 121.879 122.820 -0.535 0.000 2.132 50 A HA 0.036 4.356 4.320 -0.000 0.000 0.213 50 A C 1.811 179.180 177.584 -0.358 0.000 1.154 50 A CA 0.662 52.240 52.037 -0.766 0.000 0.753 50 A CB -0.265 17.985 19.000 -1.251 0.000 0.826 50 A HN 0.133 nan 8.150 nan 0.000 0.469 51 R N -1.681 118.649 120.500 -0.283 0.000 2.541 51 R HA 0.258 4.598 4.340 -0.000 0.000 0.332 51 R C 0.179 176.402 176.300 -0.129 0.000 0.951 51 R CA 0.531 56.525 56.100 -0.176 0.000 1.136 51 R CB 0.318 30.518 30.300 -0.167 0.000 1.449 51 R HN 0.192 nan 8.270 nan 0.000 0.531 52 S N 0.397 115.996 115.700 -0.168 0.000 3.581 52 S HA -0.204 4.266 4.470 -0.000 0.000 0.354 52 S C -0.151 174.427 174.600 -0.037 0.000 1.059 52 S CA 0.828 59.003 58.200 -0.042 0.000 1.060 52 S CB -1.097 62.138 63.200 0.059 0.000 0.908 52 S HN 0.662 nan 8.310 nan 0.000 0.475 53 A N 0.639 123.374 122.820 -0.140 0.000 2.566 53 A HA 0.900 5.220 4.320 -0.000 0.000 0.292 53 A C -2.904 174.619 177.584 -0.102 0.000 1.112 53 A CA -1.742 50.252 52.037 -0.071 0.000 0.707 53 A CB 1.464 20.425 19.000 -0.065 0.000 1.302 53 A HN 0.132 nan 8.150 nan 0.000 0.409 54 P HA 0.432 nan 4.420 nan 0.000 0.277 54 P C -0.781 176.490 177.300 -0.048 0.000 1.240 54 P CA -0.167 62.915 63.100 -0.030 0.000 0.798 54 P CB 1.645 33.348 31.700 0.004 0.000 0.979 55 V N 1.076 120.963 119.914 -0.044 0.000 2.789 55 V HA 0.729 4.849 4.120 -0.000 0.000 0.311 55 V C -1.024 175.057 176.094 -0.021 0.000 1.073 55 V CA -0.964 61.312 62.300 -0.040 0.000 0.921 55 V CB 1.798 33.586 31.823 -0.058 0.000 1.009 55 V HN 0.764 nan 8.190 nan 0.000 0.426 56 A N 5.210 128.021 122.820 -0.014 0.000 2.292 56 A HA 0.903 5.223 4.320 -0.000 0.000 0.319 56 A C 0.192 177.767 177.584 -0.015 0.000 1.206 56 A CA -0.048 51.980 52.037 -0.015 0.000 0.835 56 A CB 1.149 20.139 19.000 -0.017 0.000 1.164 56 A HN 1.926 nan 8.150 nan 0.000 0.505 57 A N 2.487 125.295 122.820 -0.020 0.000 2.354 57 A HA 0.573 4.893 4.320 -0.000 0.000 0.281 57 A C -0.222 177.328 177.584 -0.056 0.000 1.174 57 A CA -0.175 51.850 52.037 -0.020 0.000 0.828 57 A CB 0.009 19.000 19.000 -0.014 0.000 1.099 57 A HN 0.990 nan 8.150 nan 0.000 0.516 58 V N 3.076 122.945 119.914 -0.076 0.000 2.680 58 V HA 0.399 4.519 4.120 -0.000 0.000 0.309 58 V C -0.165 175.775 176.094 -0.256 0.000 1.052 58 V CA -0.646 61.522 62.300 -0.221 0.000 0.908 58 V CB 1.976 33.579 31.823 -0.367 0.000 1.001 58 V HN 0.957 nan 8.190 nan 0.000 0.431 59 E N 3.092 123.098 120.200 -0.324 0.000 2.165 59 E HA 0.503 4.853 4.350 -0.000 0.000 0.266 59 E C -1.470 174.947 176.600 -0.304 0.000 0.889 59 E CA -0.324 55.960 56.400 -0.193 0.000 0.756 59 E CB 1.923 31.571 29.700 -0.086 0.000 1.131 59 E HN 0.469 nan 8.360 nan 0.000 0.411 60 F N 0.891 120.844 119.950 0.005 0.000 2.411 60 F HA 0.180 4.707 4.527 -0.000 0.000 0.324 60 F C 1.826 177.628 175.800 0.003 0.000 1.086 60 F CA -0.481 57.522 58.000 0.004 0.000 1.028 60 F CB 0.708 39.711 39.000 0.005 0.000 1.284 60 F HN 0.485 nan 8.300 nan 0.000 0.501 61 E N 0.204 120.531 120.200 0.211 0.000 2.085 61 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 61 E C 0.939 177.597 176.600 0.096 0.000 0.994 61 E CA 1.563 58.030 56.400 0.113 0.000 0.801 61 E CB -0.216 29.539 29.700 0.092 0.000 0.743 61 E HN 0.547 nan 8.360 nan 0.000 0.453 62 D N -0.281 120.185 120.400 0.110 0.000 2.395 62 D HA 0.012 4.652 4.640 -0.000 0.000 0.250 62 D C 0.871 177.216 176.300 0.074 0.000 1.203 62 D CA 0.630 54.670 54.000 0.067 0.000 0.872 62 D CB -0.286 40.534 40.800 0.034 0.000 0.941 62 D HN 0.236 nan 8.370 nan 0.000 0.504 63 G N 0.997 109.853 108.800 0.092 0.000 2.296 63 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.282 63 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.282 63 G C -0.204 174.755 174.900 0.098 0.000 1.014 63 G CA 0.282 45.431 45.100 0.080 0.000 0.812 63 G HN 0.527 nan 8.290 nan 0.000 0.508 64 D N -0.282 120.212 120.400 0.157 0.000 2.295 64 D HA 0.462 5.102 4.640 -0.000 0.000 0.248 64 D C 0.579 177.026 176.300 0.246 0.000 1.154 64 D CA -0.509 53.589 54.000 0.163 0.000 0.857 64 D CB 0.695 41.557 40.800 0.104 0.000 1.117 64 D HN 0.193 nan 8.370 nan 0.000 0.468 65 R N 3.375 123.964 120.500 0.148 0.000 2.229 65 R HA 0.445 4.785 4.340 -0.000 0.000 0.332 65 R C -0.850 175.525 176.300 0.125 0.000 0.989 65 R CA -0.340 55.834 56.100 0.124 0.000 0.842 65 R CB 0.350 30.689 30.300 0.065 0.000 1.119 65 R HN 0.392 nan 8.270 nan 0.000 0.456 66 R N 3.417 124.014 120.500 0.163 0.000 2.707 66 R HA 0.446 4.786 4.340 -0.000 0.000 0.272 66 R C -0.874 175.491 176.300 0.110 0.000 1.011 66 R CA -0.899 55.283 56.100 0.136 0.000 0.893 66 R CB 1.755 32.158 30.300 0.171 0.000 1.233 66 R HN 0.359 nan 8.270 nan 0.000 0.464 67 L N 2.435 123.696 121.223 0.065 0.000 2.375 67 L HA 0.538 4.878 4.340 -0.000 0.000 0.271 67 L C -0.138 176.760 176.870 0.047 0.000 1.107 67 L CA -0.473 54.389 54.840 0.037 0.000 0.806 67 L CB 1.022 43.086 42.059 0.008 0.000 1.146 67 L HN 0.499 nan 8.230 nan 0.000 0.447 68 I N 2.065 122.657 120.570 0.036 0.000 2.785 68 I HA 0.228 4.398 4.170 -0.000 0.000 0.302 68 I C -0.656 175.468 176.117 0.012 0.000 1.069 68 I CA -0.911 60.417 61.300 0.046 0.000 1.045 68 I CB 2.174 40.229 38.000 0.091 0.000 1.236 68 I HN 0.332 nan 8.210 nan 0.000 0.429 69 L N 6.363 127.590 121.223 0.006 0.000 2.574 69 L HA 0.260 4.600 4.340 -0.000 0.000 0.281 69 L C 0.270 177.145 176.870 0.009 0.000 1.212 69 L CA 0.182 55.015 54.840 -0.012 0.000 1.082 69 L CB -0.645 41.399 42.059 -0.024 0.000 1.362 69 L HN 0.671 nan 8.230 nan 0.000 0.451 70 A N 8.067 130.885 122.820 -0.002 0.000 2.537 70 A HA 0.384 4.704 4.320 -0.000 0.000 0.260 70 A C -2.061 175.526 177.584 0.005 0.000 1.082 70 A CA -0.686 51.352 52.037 0.002 0.000 0.765 70 A CB -0.655 18.341 19.000 -0.007 0.000 1.019 70 A HN 0.604 nan 8.150 nan 0.000 0.507 71 P HA 0.229 nan 4.420 nan 0.000 0.289 71 P C -0.049 177.256 177.300 0.008 0.000 1.299 71 P CA -0.645 62.464 63.100 0.015 0.000 0.766 71 P CB 0.522 32.236 31.700 0.023 0.000 1.226 72 E N -0.716 119.488 120.200 0.007 0.000 2.313 72 E HA 0.376 4.726 4.350 -0.000 0.000 0.272 72 E C 0.709 177.311 176.600 0.003 0.000 1.038 72 E CA 0.219 56.621 56.400 0.003 0.000 0.863 72 E CB -0.140 29.561 29.700 0.003 0.000 1.060 72 E HN 0.662 nan 8.360 nan 0.000 0.402 73 G N 2.663 111.464 108.800 0.000 0.000 2.399 73 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 73 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 73 G C 0.075 174.973 174.900 -0.004 0.000 1.096 73 G CA -0.069 45.030 45.100 -0.001 0.000 0.650 73 G HN 0.577 nan 8.290 nan 0.000 0.512 74 V N 2.502 122.414 119.914 -0.003 0.000 2.557 74 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 74 V C 1.232 177.319 176.094 -0.011 0.000 1.026 74 V CA 1.076 63.372 62.300 -0.008 0.000 1.137 74 V CB 0.655 32.473 31.823 -0.008 0.000 0.917 74 V HN 1.103 nan 8.190 nan 0.000 0.484 75 G N 3.401 112.192 108.800 -0.015 0.000 2.630 75 G HA2 0.604 4.564 3.960 -0.000 0.000 0.296 75 G HA3 0.604 4.564 3.960 -0.000 0.000 0.296 75 G C -0.788 174.099 174.900 -0.022 0.000 1.285 75 G CA -0.845 44.246 45.100 -0.016 0.000 0.958 75 G HN 0.554 nan 8.290 nan 0.000 0.479 76 V N 0.667 120.568 119.914 -0.021 0.000 2.763 76 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 76 V C 1.724 177.801 176.094 -0.027 0.000 1.059 76 V CA 1.914 64.198 62.300 -0.026 0.000 1.138 76 V CB 0.479 32.289 31.823 -0.022 0.000 0.940 76 V HN 2.009 nan 8.190 nan 0.000 0.489 77 G N 3.597 112.376 108.800 -0.035 0.000 2.420 77 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.221 77 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.221 77 G C -0.022 174.855 174.900 -0.037 0.000 1.117 77 G CA 0.092 45.172 45.100 -0.033 0.000 0.657 77 G HN 0.745 nan 8.290 nan 0.000 0.512 78 D N 1.536 121.916 120.400 -0.035 0.000 2.515 78 D HA 0.413 5.053 4.640 -0.000 0.000 0.230 78 D C 0.518 176.789 176.300 -0.048 0.000 1.181 78 D CA 0.934 54.914 54.000 -0.034 0.000 0.875 78 D CB 0.508 41.290 40.800 -0.029 0.000 1.213 78 D HN 0.569 nan 8.370 nan 0.000 0.478 79 E N 0.836 121.012 120.200 -0.040 0.000 2.187 79 E HA 0.458 4.808 4.350 -0.000 0.000 0.268 79 E C -1.114 175.464 176.600 -0.037 0.000 0.896 79 E CA -0.636 55.734 56.400 -0.049 0.000 0.766 79 E CB 0.808 30.488 29.700 -0.033 0.000 1.142 79 E HN 0.313 nan 8.360 nan 0.000 0.408 80 L N 2.546 123.738 121.223 -0.051 0.000 2.303 80 L HA 0.525 4.865 4.340 -0.000 0.000 0.266 80 L C -0.203 176.685 176.870 0.029 0.000 1.011 80 L CA -0.912 53.920 54.840 -0.013 0.000 0.818 80 L CB 1.979 44.028 42.059 -0.017 0.000 1.326 80 L HN 0.526 nan 8.230 nan 0.000 0.435 81 Q N 0.599 120.434 119.800 0.059 0.000 2.423 81 Q HA 0.695 5.035 4.340 -0.000 0.000 0.278 81 Q C -1.611 174.445 176.000 0.093 0.000 1.097 81 Q CA -0.873 54.982 55.803 0.086 0.000 0.809 81 Q CB 3.484 32.251 28.738 0.050 0.000 1.391 81 Q HN 0.302 nan 8.270 nan 0.000 0.428 82 V N 0.773 120.744 119.914 0.096 0.000 2.488 82 V HA 0.882 5.002 4.120 -0.000 0.000 0.293 82 V C -0.142 175.957 176.094 0.007 0.000 1.027 82 V CA -0.349 61.978 62.300 0.045 0.000 0.862 82 V CB 1.356 33.211 31.823 0.052 0.000 1.008 82 V HN 0.954 nan 8.190 nan 0.000 0.428 83 G N 2.414 111.207 108.800 -0.011 0.000 2.321 83 G HA2 0.317 4.277 3.960 -0.000 0.000 0.298 83 G HA3 0.317 4.277 3.960 -0.000 0.000 0.298 83 G C -0.033 174.860 174.900 -0.012 0.000 1.385 83 G CA -0.012 45.079 45.100 -0.014 0.000 0.856 83 G HN 0.454 nan 8.290 nan 0.000 0.584 84 V N 0.154 120.062 119.914 -0.009 0.000 2.828 84 V HA -0.059 4.061 4.120 -0.000 0.000 0.260 84 V C 2.198 178.293 176.094 0.001 0.000 1.101 84 V CA 2.469 64.767 62.300 -0.003 0.000 1.123 84 V CB -0.188 31.635 31.823 -0.001 0.000 0.704 84 V HN 0.651 nan 8.190 nan 0.000 0.493 85 S N -0.832 114.869 115.700 0.002 0.000 2.559 85 S HA 0.492 4.961 4.470 -0.000 0.000 0.226 85 S C 1.056 175.659 174.600 0.006 0.000 1.000 85 S CA 0.188 58.390 58.200 0.004 0.000 0.948 85 S CB 0.321 63.524 63.200 0.004 0.000 0.870 85 S HN 0.567 nan 8.310 nan 0.000 0.497 86 A N 2.151 124.976 122.820 0.007 0.000 2.583 86 A HA 0.099 4.419 4.320 -0.000 0.000 0.231 86 A C 0.452 178.042 177.584 0.009 0.000 1.065 86 A CA 0.230 52.274 52.037 0.012 0.000 0.760 86 A CB 0.045 19.052 19.000 0.013 0.000 1.001 86 A HN 0.461 nan 8.150 nan 0.000 0.509 87 E N -0.172 120.034 120.200 0.010 0.000 2.408 87 E HA 0.157 4.507 4.350 -0.000 0.000 0.259 87 E C -0.419 176.186 176.600 0.007 0.000 1.110 87 E CA 0.064 56.468 56.400 0.007 0.000 0.929 87 E CB 0.461 30.165 29.700 0.006 0.000 0.971 87 E HN 0.522 nan 8.360 nan 0.000 0.438 88 I N 2.409 122.983 120.570 0.006 0.000 2.320 88 I HA 0.196 4.366 4.170 -0.000 0.000 0.283 88 I C -0.034 176.088 176.117 0.008 0.000 1.086 88 I CA -0.072 61.233 61.300 0.008 0.000 1.539 88 I CB -0.286 37.717 38.000 0.006 0.000 1.504 88 I HN 0.320 nan 8.210 nan 0.000 0.661 89 A N 4.522 127.347 122.820 0.009 0.000 2.435 89 A HA 0.857 5.177 4.320 -0.000 0.000 0.296 89 A C -2.739 174.852 177.584 0.011 0.000 1.147 89 A CA -1.790 50.252 52.037 0.008 0.000 0.775 89 A CB 1.037 20.041 19.000 0.005 0.000 1.340 89 A HN 0.106 nan 8.150 nan 0.000 0.427 90 P HA 0.369 nan 4.420 nan 0.000 0.268 90 P C 0.944 178.252 177.300 0.014 0.000 1.204 90 P CA 1.882 64.989 63.100 0.013 0.000 0.768 90 P CB 0.894 32.600 31.700 0.010 0.000 0.842 91 G N 2.131 110.943 108.800 0.021 0.000 2.308 91 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.221 91 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.221 91 G C 0.316 175.236 174.900 0.033 0.000 1.032 91 G CA -0.402 44.712 45.100 0.024 0.000 0.623 91 G HN 0.534 nan 8.290 nan 0.000 0.506 92 N N 1.187 119.902 118.700 0.025 0.000 2.503 92 N HA 0.584 5.324 4.740 -0.000 0.000 0.267 92 N C -0.323 175.193 175.510 0.010 0.000 1.214 92 N CA 0.721 53.786 53.050 0.025 0.000 0.959 92 N CB 1.131 39.629 38.487 0.018 0.000 1.142 92 N HN 0.210 nan 8.380 nan 0.000 0.455 93 T N 2.063 116.611 114.554 -0.009 0.000 2.812 93 T HA 0.688 5.038 4.350 -0.000 0.000 0.282 93 T C -0.644 174.003 174.700 -0.089 0.000 0.990 93 T CA -0.688 61.361 62.100 -0.084 0.000 0.960 93 T CB 0.153 68.914 68.868 -0.179 0.000 0.948 93 T HN 0.403 nan 8.240 nan 0.000 0.438 94 L N 0.916 122.087 121.223 -0.087 0.000 2.582 94 L HA 0.740 5.080 4.340 -0.000 0.000 0.257 94 L C -2.985 173.858 176.870 -0.046 0.000 0.974 94 L CA -2.882 51.924 54.840 -0.057 0.000 0.851 94 L CB 1.724 43.771 42.059 -0.019 0.000 1.424 94 L HN 0.248 nan 8.230 nan 0.000 0.412 95 P HA -0.003 nan 4.420 nan 0.000 0.266 95 P C 0.944 178.250 177.300 0.011 0.000 1.186 95 P CA 0.061 63.153 63.100 -0.013 0.000 0.767 95 P CB 0.998 32.697 31.700 -0.002 0.000 0.820 96 L N 1.997 123.220 121.223 0.001 0.000 2.129 96 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 96 L C 2.594 179.484 176.870 0.033 0.000 1.087 96 L CA 2.001 56.835 54.840 -0.010 0.000 0.757 96 L CB -0.903 41.115 42.059 -0.068 0.000 0.896 96 L HN 0.434 nan 8.230 nan 0.000 0.434 97 A N -0.168 122.690 122.820 0.064 0.000 1.883 97 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 97 A C 2.022 179.813 177.584 0.345 0.000 1.186 97 A CA 1.539 53.721 52.037 0.243 0.000 0.624 97 A CB -0.336 18.736 19.000 0.121 0.000 0.822 97 A HN 0.370 nan 8.150 nan 0.000 0.444 98 E N -0.077 120.211 120.200 0.146 0.000 2.516 98 E HA 0.037 4.387 4.350 -0.000 0.000 0.199 98 E C 0.007 176.652 176.600 0.076 0.000 1.069 98 E CA 0.143 56.590 56.400 0.079 0.000 0.876 98 E CB -0.172 29.551 29.700 0.038 0.000 0.843 98 E HN 0.475 nan 8.360 nan 0.000 0.530 99 I N 3.679 124.335 120.570 0.143 0.000 2.353 99 I HA 0.169 4.339 4.170 -0.000 0.000 0.293 99 I C -2.140 174.063 176.117 0.144 0.000 0.992 99 I CA -2.776 58.596 61.300 0.118 0.000 1.268 99 I CB 0.888 38.953 38.000 0.108 0.000 1.387 99 I HN -0.265 nan 8.210 nan 0.000 0.478 100 P HA 0.125 nan 4.420 nan 0.000 0.271 100 P C -0.340 177.000 177.300 0.067 0.000 1.216 100 P CA -0.262 62.842 63.100 0.006 0.000 0.771 100 P CB 0.671 32.366 31.700 -0.009 0.000 0.864 101 E N 1.267 121.510 120.200 0.071 0.000 2.436 101 E HA 0.220 4.570 4.350 -0.000 0.000 0.262 101 E C 1.156 177.789 176.600 0.055 0.000 1.063 101 E CA 0.504 56.971 56.400 0.111 0.000 0.944 101 E CB -0.222 29.547 29.700 0.114 0.000 0.950 101 E HN 0.782 nan 8.360 nan 0.000 0.444 102 G N 0.736 109.566 108.800 0.049 0.000 2.147 102 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 102 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 102 G C -0.119 174.797 174.900 0.027 0.000 1.005 102 G CA 0.094 45.213 45.100 0.030 0.000 0.713 102 G HN 0.325 nan 8.290 nan 0.000 0.515 103 V N 0.843 120.777 119.914 0.034 0.000 2.409 103 V HA 0.458 4.578 4.120 -0.000 0.000 0.291 103 V C -1.866 174.245 176.094 0.029 0.000 1.020 103 V CA -1.921 60.396 62.300 0.030 0.000 0.848 103 V CB 1.999 33.842 31.823 0.033 0.000 0.990 103 V HN 0.075 nan 8.190 nan 0.000 0.430 104 P HA 0.182 nan 4.420 nan 0.000 0.264 104 P C -0.696 176.622 177.300 0.030 0.000 1.193 104 P CA 0.412 63.526 63.100 0.024 0.000 0.763 104 P CB 0.668 32.380 31.700 0.020 0.000 0.810 105 V N 3.508 123.444 119.914 0.036 0.000 3.040 105 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 105 V C 0.115 176.243 176.094 0.057 0.000 1.115 105 V CA -0.428 61.899 62.300 0.046 0.000 0.998 105 V CB 2.281 34.134 31.823 0.049 0.000 1.042 105 V HN 0.833 nan 8.190 nan 0.000 0.433 106 C N 1.091 120.433 119.300 0.070 0.000 3.080 106 C HA 0.804 5.264 4.460 -0.000 0.000 0.307 106 C C 0.274 175.330 174.990 0.111 0.000 1.311 106 C CA -0.914 58.151 59.018 0.079 0.000 1.533 106 C CB 1.162 28.936 27.740 0.057 0.000 1.970 106 C HN 1.109 nan 8.230 nan 0.000 0.467 107 N N 0.092 118.849 118.700 0.094 0.000 2.714 107 N HA -0.151 4.589 4.740 -0.000 0.000 0.253 107 N C -0.445 175.163 175.510 0.164 0.000 1.024 107 N CA 0.829 53.922 53.050 0.073 0.000 0.726 107 N CB -1.082 37.424 38.487 0.032 0.000 0.908 107 N HN 0.837 nan 8.380 nan 0.000 0.542 108 V N 0.665 120.680 119.914 0.168 0.000 2.686 108 V HA 0.146 4.266 4.120 -0.000 0.000 0.295 108 V C 1.167 177.341 176.094 0.133 0.000 1.055 108 V CA -0.257 62.165 62.300 0.202 0.000 1.050 108 V CB 1.174 33.153 31.823 0.260 0.000 0.984 108 V HN 0.266 nan 8.190 nan 0.000 0.482 109 E N 1.718 121.998 120.200 0.132 0.000 2.349 109 E HA 0.212 4.562 4.350 -0.000 0.000 0.265 109 E C 0.640 177.278 176.600 0.064 0.000 1.064 109 E CA -0.120 56.303 56.400 0.039 0.000 0.886 109 E CB 1.281 31.027 29.700 0.077 0.000 1.036 109 E HN 0.658 nan 8.360 nan 0.000 0.413 110 S N 1.027 116.693 115.700 -0.056 0.000 2.475 110 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 110 S C 0.517 175.168 174.600 0.086 0.000 1.042 110 S CA 0.069 58.330 58.200 0.103 0.000 0.935 110 S CB 0.425 63.571 63.200 -0.090 0.000 0.801 110 S HN 0.358 nan 8.310 nan 0.000 0.509 111 S N 2.583 118.297 115.700 0.023 0.000 2.647 111 S HA 0.536 5.006 4.470 -0.000 0.000 0.300 111 S C -3.045 171.566 174.600 0.018 0.000 1.129 111 S CA -1.772 56.442 58.200 0.023 0.000 1.029 111 S CB 1.608 64.812 63.200 0.007 0.000 1.007 111 S HN 0.169 nan 8.310 nan 0.000 0.484 112 P HA 0.116 nan 4.420 nan 0.000 0.259 112 P C 0.877 178.185 177.300 0.014 0.000 1.163 112 P CA 1.500 64.612 63.100 0.019 0.000 0.760 112 P CB 0.076 31.784 31.700 0.013 0.000 0.762 113 G N 3.722 112.535 108.800 0.023 0.000 2.176 113 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 113 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 113 G C 0.492 175.400 174.900 0.013 0.000 0.979 113 G CA 0.421 45.532 45.100 0.019 0.000 0.641 113 G HN 0.598 nan 8.290 nan 0.000 0.530 114 D N -0.308 120.096 120.400 0.006 0.000 2.355 114 D HA 0.375 5.015 4.640 -0.000 0.000 0.218 114 D C 1.902 178.179 176.300 -0.039 0.000 1.004 114 D CA 1.011 54.997 54.000 -0.024 0.000 0.880 114 D CB -0.490 40.279 40.800 -0.051 0.000 0.911 114 D HN 1.601 nan 8.370 nan 0.000 0.528 115 G N -0.987 107.816 108.800 0.005 0.000 2.157 115 G HA2 0.106 4.065 3.960 -0.000 0.000 0.248 115 G HA3 0.106 4.065 3.960 -0.000 0.000 0.248 115 G C 0.711 175.453 174.900 -0.264 0.000 0.979 115 G CA 0.101 45.169 45.100 -0.055 0.000 0.650 115 G HN 1.395 nan 8.290 nan 0.000 0.529 116 G N -1.487 107.225 108.800 -0.146 0.000 3.055 116 G HA2 0.358 4.318 3.960 -0.000 0.000 0.686 116 G HA3 0.358 4.318 3.960 -0.000 0.000 0.686 116 G C 0.029 174.778 174.900 -0.251 0.000 1.087 116 G CA 0.524 45.494 45.100 -0.217 0.000 0.779 116 G HN 0.789 nan 8.290 nan 0.000 0.599 117 K N 0.728 120.933 120.400 -0.325 0.000 2.757 117 K HA 0.240 4.560 4.320 -0.000 0.000 0.201 117 K C 0.944 177.309 176.600 -0.393 0.000 1.495 117 K CA 0.479 56.473 56.287 -0.489 0.000 1.090 117 K CB 0.083 32.029 32.500 -0.924 0.000 1.796 117 K HN 0.456 nan 8.250 nan 0.000 0.523 118 F N 2.008 121.955 119.950 -0.004 0.000 2.382 118 F HA 0.431 4.958 4.527 -0.000 0.000 0.331 118 F C 0.833 176.634 175.800 0.001 0.000 1.121 118 F CA -0.494 57.506 58.000 -0.000 0.000 1.183 118 F CB 0.537 39.540 39.000 0.005 0.000 1.207 118 F HN 0.198 nan 8.300 nan 0.000 0.555 119 A N 2.679 125.625 122.820 0.210 0.000 1.900 119 A HA -0.219 4.101 4.320 -0.000 0.000 0.251 119 A C 0.590 178.213 177.584 0.064 0.000 1.334 119 A CA 0.922 53.026 52.037 0.111 0.000 0.728 119 A CB -1.274 17.788 19.000 0.103 0.000 1.197 119 A HN 0.932 nan 8.150 nan 0.000 0.278 120 R N -0.112 120.409 120.500 0.034 0.000 2.534 120 R HA 0.569 4.909 4.340 -0.000 0.000 0.438 120 R C 0.330 176.623 176.300 -0.012 0.000 0.913 120 R CA 0.240 56.340 56.100 0.001 0.000 1.130 120 R CB -0.084 30.198 30.300 -0.031 0.000 1.611 120 R HN 1.455 nan 8.270 nan 0.000 0.571 121 A N 1.159 123.980 122.820 0.001 0.000 2.256 121 A HA 0.608 4.928 4.320 -0.000 0.000 0.318 121 A C 0.081 177.662 177.584 -0.005 0.000 1.103 121 A CA -0.513 51.521 52.037 -0.006 0.000 0.860 121 A CB 0.915 19.919 19.000 0.006 0.000 1.182 121 A HN 0.222 nan 8.150 nan 0.000 0.501 122 S N 0.015 115.709 115.700 -0.010 0.000 2.673 122 S HA 0.335 4.805 4.470 -0.000 0.000 0.308 122 S C 1.544 176.143 174.600 -0.003 0.000 1.246 122 S CA 1.145 59.339 58.200 -0.009 0.000 1.077 122 S CB -0.116 63.078 63.200 -0.011 0.000 0.814 122 S HN 2.182 nan 8.310 nan 0.000 0.503 123 G N 1.749 110.548 108.800 -0.001 0.000 2.322 123 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 123 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 123 G C 0.495 175.399 174.900 0.007 0.000 0.992 123 G CA 0.569 45.670 45.100 0.002 0.000 0.624 123 G HN 1.421 nan 8.290 nan 0.000 0.543 124 V N -0.836 119.084 119.914 0.011 0.000 3.611 124 V HA 0.680 4.800 4.120 -0.000 0.000 0.296 124 V C 0.022 176.129 176.094 0.021 0.000 1.091 124 V CA 0.311 62.621 62.300 0.017 0.000 1.103 124 V CB 1.325 33.161 31.823 0.022 0.000 1.157 124 V HN 1.841 nan 8.190 nan 0.000 0.471 125 N N -0.827 117.888 118.700 0.025 0.000 3.171 125 N HA 0.661 5.401 4.740 -0.000 0.000 0.239 125 N C -0.904 174.623 175.510 0.029 0.000 1.275 125 N CA -0.162 52.906 53.050 0.031 0.000 0.920 125 N CB 1.154 39.656 38.487 0.025 0.000 1.554 125 N HN 1.168 nan 8.380 nan 0.000 0.504 126 A N 0.144 122.986 122.820 0.037 0.000 2.274 126 A HA 0.781 5.101 4.320 -0.000 0.000 0.297 126 A C -0.632 176.963 177.584 0.018 0.000 1.191 126 A CA -0.187 51.865 52.037 0.026 0.000 0.889 126 A CB 0.818 19.843 19.000 0.041 0.000 1.294 126 A HN 0.757 nan 8.150 nan 0.000 0.506 127 Q N -0.418 119.387 119.800 0.008 0.000 2.295 127 Q HA 0.484 4.824 4.340 -0.000 0.000 0.259 127 Q C -1.743 174.261 176.000 0.006 0.000 0.966 127 Q CA -0.367 55.442 55.803 0.010 0.000 0.763 127 Q CB 1.317 30.058 28.738 0.005 0.000 1.283 127 Q HN 0.687 nan 8.270 nan 0.000 0.445 128 L N 5.215 126.448 121.223 0.017 0.000 2.360 128 L HA 0.324 4.664 4.340 -0.000 0.000 0.276 128 L C -0.760 176.126 176.870 0.027 0.000 1.121 128 L CA 0.778 55.626 54.840 0.014 0.000 0.845 128 L CB 0.297 42.376 42.059 0.034 0.000 1.143 128 L HN 0.995 nan 8.230 nan 0.000 0.452 129 L N 2.259 123.490 121.223 0.015 0.000 2.675 129 L HA 0.283 4.623 4.340 -0.000 0.000 0.178 129 L C 0.412 177.311 176.870 0.049 0.000 1.135 129 L CA 0.003 54.860 54.840 0.027 0.000 0.855 129 L CB -0.139 41.924 42.059 0.007 0.000 1.235 129 L HN 0.489 nan 8.230 nan 0.000 0.499 130 T N -0.393 114.175 114.554 0.022 0.000 2.829 130 T HA 0.428 4.778 4.350 -0.000 0.000 0.282 130 T C -0.937 173.770 174.700 0.013 0.000 0.990 130 T CA -0.255 61.867 62.100 0.038 0.000 1.028 130 T CB 1.577 70.452 68.868 0.012 0.000 0.951 130 T HN 0.036 nan 8.240 nan 0.000 0.460 131 H N 1.026 120.096 119.070 0.000 0.000 2.630 131 H HA 0.734 5.290 4.556 -0.000 0.000 0.343 131 H C -0.119 175.210 175.328 0.001 0.000 1.232 131 H CA -0.091 55.958 56.048 0.002 0.000 1.294 131 H CB 1.339 31.102 29.762 0.001 0.000 1.746 131 H HN 0.638 nan 8.280 nan 0.000 0.593 132 D N -1.064 119.408 120.400 0.120 0.000 2.890 132 D HA 0.041 4.681 4.640 -0.000 0.000 0.306 132 D C -0.073 176.264 176.300 0.061 0.000 1.280 132 D CA -0.478 53.563 54.000 0.068 0.000 0.742 132 D CB 0.890 41.704 40.800 0.024 0.000 1.266 132 D HN 0.592 nan 8.370 nan 0.000 0.433 133 R N -0.013 120.511 120.500 0.040 0.000 2.276 133 R HA 0.209 4.549 4.340 -0.000 0.000 0.196 133 R C 1.070 177.381 176.300 0.018 0.000 0.961 133 R CA 0.508 56.628 56.100 0.033 0.000 1.024 133 R CB 0.318 30.633 30.300 0.025 0.000 0.940 133 R HN 0.302 nan 8.270 nan 0.000 0.480 134 N N -0.430 118.276 118.700 0.010 0.000 2.677 134 N HA 0.015 4.755 4.740 -0.000 0.000 0.242 134 N C 0.104 175.608 175.510 -0.010 0.000 1.044 134 N CA 0.114 53.165 53.050 0.001 0.000 0.934 134 N CB 0.495 38.983 38.487 0.003 0.000 1.595 134 N HN -0.101 nan 8.380 nan 0.000 0.459 135 V N 0.987 120.891 119.914 -0.016 0.000 2.547 135 V HA 0.768 4.888 4.120 -0.000 0.000 0.299 135 V C -1.154 174.900 176.094 -0.066 0.000 1.040 135 V CA -0.631 61.650 62.300 -0.032 0.000 0.913 135 V CB 1.501 33.311 31.823 -0.023 0.000 0.992 135 V HN 0.322 nan 8.190 nan 0.000 0.449 136 A N 6.106 128.871 122.820 -0.091 0.000 2.978 136 A HA 0.601 4.921 4.320 -0.000 0.000 0.341 136 A C -0.488 177.032 177.584 -0.106 0.000 1.105 136 A CA -0.411 51.530 52.037 -0.161 0.000 0.819 136 A CB 0.451 19.320 19.000 -0.218 0.000 1.080 136 A HN 0.893 nan 8.150 nan 0.000 0.476 137 V N 1.714 121.582 119.914 -0.076 0.000 2.584 137 V HA 0.099 4.219 4.120 -0.000 0.000 0.303 137 V C 0.279 176.340 176.094 -0.055 0.000 1.035 137 V CA 0.652 62.918 62.300 -0.056 0.000 1.172 137 V CB 0.647 32.448 31.823 -0.037 0.000 0.896 137 V HN 0.497 nan 8.190 nan 0.000 0.486 138 V N 5.283 125.161 119.914 -0.059 0.000 2.656 138 V HA 0.410 4.530 4.120 -0.000 0.000 0.307 138 V C -0.064 175.991 176.094 -0.065 0.000 1.051 138 V CA -1.123 61.146 62.300 -0.052 0.000 0.893 138 V CB 2.029 33.825 31.823 -0.045 0.000 0.999 138 V HN 0.845 nan 8.190 nan 0.000 0.426 139 K N 4.770 125.142 120.400 -0.047 0.000 2.268 139 K HA 0.555 4.875 4.320 -0.000 0.000 0.276 139 K C -0.593 175.975 176.600 -0.054 0.000 1.080 139 K CA -0.471 55.785 56.287 -0.051 0.000 0.910 139 K CB 0.498 32.980 32.500 -0.030 0.000 1.163 139 K HN 0.599 nan 8.250 nan 0.000 0.465 140 L N 5.962 127.132 121.223 -0.089 0.000 2.464 140 L HA 0.163 4.503 4.340 -0.000 0.000 0.264 140 L C -1.022 175.824 176.870 -0.040 0.000 1.199 140 L CA -1.687 53.102 54.840 -0.085 0.000 0.818 140 L CB 0.356 42.311 42.059 -0.174 0.000 1.102 140 L HN 0.587 nan 8.230 nan 0.000 0.473 141 P HA -0.161 nan 4.420 nan 0.000 0.224 141 P C 1.052 178.351 177.300 -0.003 0.000 1.142 141 P CA 1.157 64.258 63.100 0.001 0.000 0.778 141 P CB 0.099 31.810 31.700 0.018 0.000 0.764 142 S N -2.309 113.382 115.700 -0.014 0.000 2.575 142 S HA 0.331 4.801 4.470 -0.000 0.000 0.215 142 S C 1.683 176.273 174.600 -0.017 0.000 0.966 142 S CA 0.591 58.784 58.200 -0.011 0.000 0.911 142 S CB -0.669 62.523 63.200 -0.014 0.000 0.780 142 S HN 0.300 nan 8.310 nan 0.000 0.514 143 G N 1.266 110.051 108.800 -0.025 0.000 2.254 143 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.225 143 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.225 143 G C -0.075 174.804 174.900 -0.036 0.000 1.003 143 G CA 0.108 45.194 45.100 -0.024 0.000 0.622 143 G HN 0.778 nan 8.290 nan 0.000 0.507 144 E N 1.221 121.391 120.200 -0.050 0.000 2.415 144 E HA 0.346 4.696 4.350 -0.000 0.000 0.262 144 E C 0.417 176.971 176.600 -0.077 0.000 1.038 144 E CA -0.190 56.172 56.400 -0.063 0.000 0.921 144 E CB 0.130 29.780 29.700 -0.082 0.000 0.950 144 E HN 0.177 nan 8.360 nan 0.000 0.438 145 M N 4.062 123.621 119.600 -0.068 0.000 2.111 145 M HA 0.194 4.674 4.480 -0.000 0.000 0.351 145 M C -0.534 175.713 176.300 -0.088 0.000 1.214 145 M CA -0.571 54.688 55.300 -0.068 0.000 1.120 145 M CB 0.330 32.903 32.600 -0.045 0.000 1.443 145 M HN 0.275 nan 8.290 nan 0.000 0.429 146 K N 3.741 124.066 120.400 -0.124 0.000 2.262 146 K HA 0.300 4.620 4.320 -0.000 0.000 0.282 146 K C -0.416 176.125 176.600 -0.098 0.000 1.066 146 K CA -0.093 56.103 56.287 -0.150 0.000 0.901 146 K CB 0.617 32.946 32.500 -0.285 0.000 1.089 146 K HN 0.442 nan 8.250 nan 0.000 0.476 147 R N 4.404 124.864 120.500 -0.068 0.000 2.298 147 R HA 0.362 4.702 4.340 -0.000 0.000 0.310 147 R C -0.373 175.909 176.300 -0.031 0.000 1.068 147 R CA -0.277 55.796 56.100 -0.045 0.000 0.957 147 R CB 0.434 30.715 30.300 -0.031 0.000 1.003 147 R HN 0.447 nan 8.270 nan 0.000 0.454 148 L N 1.080 122.286 121.223 -0.028 0.000 2.350 148 L HA 0.290 4.630 4.340 -0.000 0.000 0.260 148 L C -0.245 176.618 176.870 -0.013 0.000 1.015 148 L CA -1.151 53.688 54.840 -0.003 0.000 0.821 148 L CB 2.266 44.336 42.059 0.019 0.000 1.370 148 L HN 0.554 nan 8.230 nan 0.000 0.416 149 D N 3.457 123.860 120.400 0.006 0.000 2.417 149 D HA 0.034 4.674 4.640 -0.000 0.000 0.250 149 D C -1.613 174.678 176.300 -0.015 0.000 1.166 149 D CA -1.189 52.811 54.000 -0.002 0.000 0.881 149 D CB 1.635 42.442 40.800 0.012 0.000 1.164 149 D HN 0.259 nan 8.370 nan 0.000 0.467 150 P HA -0.165 nan 4.420 nan 0.000 0.226 150 P C 0.943 178.233 177.300 -0.017 0.000 1.146 150 P CA 0.770 63.839 63.100 -0.052 0.000 0.773 150 P CB 0.489 32.161 31.700 -0.047 0.000 0.772 151 Q N -0.578 119.219 119.800 -0.004 0.000 2.432 151 Q HA 0.048 4.388 4.340 -0.000 0.000 0.205 151 Q C 0.274 176.276 176.000 0.003 0.000 0.945 151 Q CA 0.118 55.922 55.803 0.002 0.000 0.924 151 Q CB -1.073 27.668 28.738 0.004 0.000 1.016 151 Q HN 0.153 nan 8.270 nan 0.000 0.503 152 C N 2.573 121.879 119.300 0.010 0.000 2.651 152 C HA 0.188 4.648 4.460 -0.000 0.000 0.410 152 C C 0.511 175.509 174.990 0.013 0.000 1.372 152 C CA -0.467 58.566 59.018 0.025 0.000 1.707 152 C CB -0.815 26.956 27.740 0.051 0.000 2.501 152 C HN 0.374 nan 8.230 nan 0.000 0.598 153 R N 2.279 122.778 120.500 -0.002 0.000 2.641 153 R HA 0.592 4.932 4.340 -0.000 0.000 0.269 153 R C 0.018 176.280 176.300 -0.063 0.000 1.074 153 R CA 0.014 56.068 56.100 -0.078 0.000 1.133 153 R CB 0.534 30.727 30.300 -0.178 0.000 1.029 153 R HN 0.854 nan 8.270 nan 0.000 0.488 154 A N 0.893 123.639 122.820 -0.123 0.000 2.610 154 A HA 0.492 4.812 4.320 -0.000 0.000 0.291 154 A C -1.040 176.515 177.584 -0.049 0.000 1.086 154 A CA -0.713 51.318 52.037 -0.011 0.000 0.677 154 A CB 2.036 21.067 19.000 0.051 0.000 1.278 154 A HN 0.536 nan 8.150 nan 0.000 0.414 155 T N 1.450 116.039 114.554 0.059 0.000 2.859 155 T HA 0.562 4.912 4.350 -0.000 0.000 0.281 155 T C 0.037 174.767 174.700 0.050 0.000 1.005 155 T CA -0.091 62.043 62.100 0.057 0.000 1.025 155 T CB 0.647 69.592 68.868 0.128 0.000 0.977 155 T HN 0.437 nan 8.240 nan 0.000 0.458 156 I N 2.609 123.199 120.570 0.034 0.000 2.474 156 I HA 0.536 4.706 4.170 -0.000 0.000 0.287 156 I C 1.089 177.225 176.117 0.031 0.000 1.048 156 I CA 0.411 61.730 61.300 0.031 0.000 1.383 156 I CB 0.562 38.576 38.000 0.023 0.000 1.412 156 I HN 0.929 nan 8.210 nan 0.000 0.531 157 G N 4.233 113.050 108.800 0.028 0.000 2.525 157 G HA2 0.017 3.977 3.960 -0.000 0.000 0.685 157 G HA3 0.017 3.977 3.960 -0.000 0.000 0.685 157 G C -0.861 174.054 174.900 0.026 0.000 1.290 157 G CA -0.523 44.591 45.100 0.024 0.000 0.915 157 G HN 0.847 nan 8.290 nan 0.000 0.548 158 V N -1.715 118.211 119.914 0.020 0.000 2.716 158 V HA 0.838 4.958 4.120 -0.000 0.000 0.304 158 V C 1.094 177.198 176.094 0.017 0.000 1.053 158 V CA -0.739 61.572 62.300 0.019 0.000 0.984 158 V CB 1.476 33.307 31.823 0.014 0.000 1.021 158 V HN 1.440 nan 8.190 nan 0.000 0.467 159 V N 3.108 123.031 119.914 0.016 0.000 2.763 159 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 159 V C 1.227 177.323 176.094 0.003 0.000 1.059 159 V CA 0.560 62.866 62.300 0.009 0.000 1.138 159 V CB 0.399 32.225 31.823 0.005 0.000 0.940 159 V HN 1.391 nan 8.190 nan 0.000 0.489 160 A N 3.498 126.317 122.820 -0.001 0.000 2.366 160 A HA 0.546 4.866 4.320 -0.000 0.000 0.250 160 A C 1.553 179.134 177.584 -0.005 0.000 1.099 160 A CA 0.349 52.384 52.037 -0.003 0.000 0.794 160 A CB -0.479 18.519 19.000 -0.004 0.000 1.056 160 A HN 2.307 nan 8.150 nan 0.000 0.499 161 G N -1.098 107.700 108.800 -0.004 0.000 2.148 161 G HA2 0.057 4.017 3.960 -0.000 0.000 0.254 161 G HA3 0.057 4.017 3.960 -0.000 0.000 0.254 161 G C 0.915 175.810 174.900 -0.008 0.000 0.981 161 G CA 0.663 45.761 45.100 -0.004 0.000 0.670 161 G HN 2.003 nan 8.290 nan 0.000 0.528 162 G N -1.328 107.468 108.800 -0.007 0.000 2.559 162 G HA2 0.496 4.456 3.960 -0.000 0.000 0.235 162 G HA3 0.496 4.456 3.960 -0.000 0.000 0.235 162 G C 1.510 176.402 174.900 -0.013 0.000 1.266 162 G CA 1.502 46.598 45.100 -0.008 0.000 0.847 162 G HN 1.921 nan 8.290 nan 0.000 0.583 163 G N 0.822 109.613 108.800 -0.016 0.000 2.175 163 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.244 163 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.244 163 G C 1.387 176.264 174.900 -0.038 0.000 0.982 163 G CA 0.959 46.045 45.100 -0.023 0.000 0.641 163 G HN 0.902 nan 8.290 nan 0.000 0.527 164 R N 0.218 120.694 120.500 -0.040 0.000 2.103 164 R HA -0.112 4.228 4.340 -0.000 0.000 0.242 164 R C 2.319 178.562 176.300 -0.096 0.000 1.142 164 R CA 2.305 58.367 56.100 -0.063 0.000 0.960 164 R CB -0.600 29.673 30.300 -0.046 0.000 0.858 164 R HN 0.367 nan 8.270 nan 0.000 0.439 165 T N 1.056 115.570 114.554 -0.067 0.000 3.051 165 T HA -0.063 4.287 4.350 -0.000 0.000 0.269 165 T C 0.789 175.447 174.700 -0.070 0.000 1.127 165 T CA 1.111 63.171 62.100 -0.067 0.000 1.107 165 T CB -0.148 68.707 68.868 -0.021 0.000 0.898 165 T HN 0.366 nan 8.240 nan 0.000 0.517 166 D N 1.058 121.420 120.400 -0.063 0.000 2.144 166 D HA -0.010 4.630 4.640 -0.000 0.000 0.200 166 D C 1.120 177.381 176.300 -0.065 0.000 0.978 166 D CA 0.913 54.883 54.000 -0.050 0.000 0.833 166 D CB 0.070 40.847 40.800 -0.038 0.000 0.961 166 D HN 0.358 nan 8.370 nan 0.000 0.470 167 K N 2.177 122.516 120.400 -0.101 0.000 2.234 167 K HA 0.183 4.503 4.320 -0.000 0.000 0.282 167 K C -2.335 174.165 176.600 -0.167 0.000 1.039 167 K CA -1.430 54.790 56.287 -0.111 0.000 0.928 167 K CB 1.288 33.717 32.500 -0.117 0.000 1.039 167 K HN -0.110 nan 8.250 nan 0.000 0.470 168 P HA 0.023 nan 4.420 nan 0.000 0.274 168 P C 0.056 177.306 177.300 -0.082 0.000 1.231 168 P CA -0.144 62.920 63.100 -0.061 0.000 0.790 168 P CB 0.482 32.195 31.700 0.021 0.000 0.951 169 F N 0.583 120.545 119.950 0.020 0.000 2.365 169 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 169 F C 2.217 178.035 175.800 0.031 0.000 1.090 169 F CA 0.950 58.961 58.000 0.019 0.000 1.408 169 F CB -0.316 38.692 39.000 0.013 0.000 1.060 169 F HN 0.056 nan 8.300 nan 0.000 0.534 170 V N -1.427 118.608 119.914 0.203 0.000 0.489 170 V HA -0.438 3.682 4.120 -0.000 0.000 0.092 170 V C 0.367 176.544 176.094 0.137 0.000 2.367 170 V CA 2.368 64.748 62.300 0.133 0.000 3.630 170 V CB -1.419 30.458 31.823 0.089 0.000 0.914 170 V HN 0.493 nan 8.190 nan 0.000 0.957 171 K N -0.308 120.187 120.400 0.159 0.000 2.426 171 K HA 0.887 5.207 4.320 -0.000 0.000 0.251 171 K C 0.703 177.389 176.600 0.143 0.000 0.941 171 K CA -0.138 56.229 56.287 0.133 0.000 0.808 171 K CB 2.475 35.038 32.500 0.105 0.000 1.265 171 K HN 0.389 nan 8.250 nan 0.000 0.432 172 A N 2.595 125.504 122.820 0.149 0.000 1.927 172 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 172 A C 2.067 179.744 177.584 0.156 0.000 1.185 172 A CA 2.443 54.615 52.037 0.225 0.000 0.639 172 A CB -1.599 17.555 19.000 0.257 0.000 0.820 172 A HN 1.015 nan 8.150 nan 0.000 0.451 173 G N -0.156 108.702 108.800 0.097 0.000 2.469 173 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.219 173 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.219 173 G C 1.415 176.359 174.900 0.075 0.000 1.150 173 G CA 1.227 46.339 45.100 0.021 0.000 0.763 173 G HN 0.579 nan 8.290 nan 0.000 0.561 174 N N 0.496 119.294 118.700 0.164 0.000 2.142 174 N HA -0.056 4.684 4.740 -0.000 0.000 0.186 174 N C 2.139 177.694 175.510 0.076 0.000 1.023 174 N CA 0.752 53.953 53.050 0.252 0.000 0.852 174 N CB -0.267 38.418 38.487 0.329 0.000 0.998 174 N HN 0.126 nan 8.380 nan 0.000 0.424 175 K N 0.917 121.170 120.400 -0.245 0.000 2.009 175 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 175 K C 1.965 178.048 176.600 -0.860 0.000 1.049 175 K CA 1.189 56.963 56.287 -0.856 0.000 0.929 175 K CB -0.842 31.052 32.500 -1.010 0.000 0.714 175 K HN 0.373 nan 8.250 nan 0.000 0.440 176 H N 0.297 118.837 119.070 -0.884 0.000 2.292 176 H HA -0.202 4.354 4.556 -0.000 0.000 0.292 176 H C 2.045 177.122 175.328 -0.418 0.000 1.100 176 H CA 2.483 58.136 56.048 -0.658 0.000 1.238 176 H CB -0.093 29.473 29.762 -0.327 0.000 1.355 176 H HN 0.348 nan 8.280 nan 0.000 0.484 177 H N 0.018 119.059 119.070 -0.047 0.000 2.387 177 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 177 H C 2.377 177.641 175.328 -0.107 0.000 1.090 177 H CA 1.522 57.556 56.048 -0.024 0.000 1.332 177 H CB -0.156 29.650 29.762 0.072 0.000 1.386 177 H HN 0.466 nan 8.280 nan 0.000 0.516 178 K N 0.199 120.579 120.400 -0.034 0.000 2.007 178 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 178 K C 2.113 178.629 176.600 -0.141 0.000 1.047 178 K CA 0.824 57.091 56.287 -0.035 0.000 0.937 178 K CB 0.062 32.573 32.500 0.017 0.000 0.718 178 K HN -0.026 nan 8.250 nan 0.000 0.438 179 M N 1.761 121.156 119.600 -0.341 0.000 2.195 179 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 179 M C 1.876 178.059 176.300 -0.194 0.000 1.066 179 M CA 1.588 56.695 55.300 -0.322 0.000 1.089 179 M CB -0.256 32.009 32.600 -0.559 0.000 1.377 179 M HN 0.049 nan 8.290 nan 0.000 0.411 180 K N -0.589 119.668 120.400 -0.239 0.000 2.360 180 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 180 K C 0.786 177.355 176.600 -0.052 0.000 1.046 180 K CA 1.262 57.450 56.287 -0.165 0.000 0.945 180 K CB -0.025 32.353 32.500 -0.204 0.000 0.750 180 K HN 0.326 nan 8.250 nan 0.000 0.464 181 A N 0.828 123.642 122.820 -0.010 0.000 2.610 181 A HA 0.257 4.577 4.320 -0.000 0.000 0.286 181 A C -0.444 177.219 177.584 0.132 0.000 1.306 181 A CA -0.543 51.538 52.037 0.073 0.000 0.942 181 A CB 0.135 19.203 19.000 0.112 0.000 1.112 181 A HN 0.027 nan 8.150 nan 0.000 0.527 182 R N -1.744 118.799 120.500 0.072 0.000 2.817 182 R HA 0.433 4.773 4.340 -0.000 0.000 0.268 182 R C 0.031 176.375 176.300 0.074 0.000 1.027 182 R CA -0.324 55.839 56.100 0.105 0.000 0.928 182 R CB 1.096 31.430 30.300 0.057 0.000 1.228 182 R HN 0.182 nan 8.270 nan 0.000 0.469 183 G N 0.861 109.721 108.800 0.099 0.000 3.343 183 G HA2 0.310 4.270 3.960 -0.000 0.000 0.264 183 G HA3 0.310 4.270 3.960 -0.000 0.000 0.264 183 G C -0.674 174.287 174.900 0.103 0.000 0.884 183 G CA 0.260 45.415 45.100 0.092 0.000 1.916 183 G HN 0.279 nan 8.290 nan 0.000 0.618 184 T N 0.242 114.845 114.554 0.081 0.000 3.032 184 T HA 0.323 4.673 4.350 -0.000 0.000 0.312 184 T C -0.580 174.172 174.700 0.086 0.000 1.078 184 T CA -0.828 61.336 62.100 0.106 0.000 1.028 184 T CB 2.312 71.233 68.868 0.089 0.000 1.091 184 T HN 0.336 nan 8.240 nan 0.000 0.457 185 K N 2.099 122.569 120.400 0.116 0.000 2.297 185 K HA 0.540 4.860 4.320 -0.000 0.000 0.286 185 K C -1.469 175.233 176.600 0.169 0.000 1.053 185 K CA -0.493 55.818 56.287 0.039 0.000 0.940 185 K CB 0.557 33.058 32.500 0.001 0.000 1.019 185 K HN 0.679 nan 8.250 nan 0.000 0.475 186 W N 6.564 127.820 121.300 -0.074 0.000 3.167 186 W HA 0.447 5.107 4.660 -0.000 0.000 0.324 186 W C -2.271 174.215 176.519 -0.056 0.000 1.230 186 W CA -1.448 55.861 57.345 -0.060 0.000 1.184 186 W CB 1.062 30.473 29.460 -0.083 0.000 1.414 186 W HN 0.643 nan 8.180 nan 0.000 0.551 187 P HA 0.282 nan 4.420 nan 0.000 0.286 187 P C -1.197 175.755 177.300 -0.581 0.000 1.293 187 P CA -0.099 62.099 63.100 -1.502 0.000 0.770 187 P CB 0.754 31.599 31.700 -1.426 0.000 1.206 188 N N -0.622 117.810 118.700 -0.446 0.000 2.407 188 N HA 0.289 5.029 4.740 -0.000 0.000 0.277 188 N C -0.714 174.700 175.510 -0.161 0.000 0.995 188 N CA -0.475 52.462 53.050 -0.188 0.000 0.903 188 N CB 1.955 40.396 38.487 -0.077 0.000 1.218 188 N HN 0.087 nan 8.380 nan 0.000 0.487 189 V N 2.587 122.427 119.914 -0.123 0.000 2.465 189 V HA 0.265 4.385 4.120 -0.000 0.000 0.279 189 V C 0.881 176.918 176.094 -0.096 0.000 1.045 189 V CA -0.651 61.586 62.300 -0.105 0.000 0.938 189 V CB 0.818 32.588 31.823 -0.088 0.000 0.986 189 V HN 0.481 nan 8.190 nan 0.000 0.467 190 R N 3.005 123.456 120.500 -0.081 0.000 2.489 190 R HA 0.229 4.569 4.340 -0.000 0.000 0.287 190 R C 1.592 177.818 176.300 -0.122 0.000 1.053 190 R CA 0.644 56.699 56.100 -0.075 0.000 1.036 190 R CB 0.507 30.786 30.300 -0.035 0.000 0.966 190 R HN 0.960 nan 8.270 nan 0.000 0.432 191 G N 1.737 110.397 108.800 -0.234 0.000 2.529 191 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 191 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 191 G C 1.129 175.982 174.900 -0.079 0.000 1.177 191 G CA 0.723 45.533 45.100 -0.483 0.000 0.773 191 G HN 0.445 nan 8.290 nan 0.000 0.573 192 V N 1.223 121.173 119.914 0.060 0.000 3.140 192 V HA -0.003 4.117 4.120 -0.000 0.000 0.269 192 V C 2.777 178.885 176.094 0.025 0.000 1.149 192 V CA 1.566 63.907 62.300 0.068 0.000 1.162 192 V CB -0.404 31.432 31.823 0.022 0.000 0.756 192 V HN 0.522 nan 8.190 nan 0.000 0.523 193 A N -1.510 121.309 122.820 -0.002 0.000 2.308 193 A HA 0.402 4.722 4.320 -0.000 0.000 0.217 193 A C 1.085 178.667 177.584 -0.003 0.000 1.216 193 A CA 0.034 52.067 52.037 -0.006 0.000 0.864 193 A CB -0.022 18.964 19.000 -0.023 0.000 0.902 193 A HN 0.471 nan 8.150 nan 0.000 0.499 194 M N -0.140 119.462 119.600 0.004 0.000 2.527 194 M HA 0.290 4.770 4.480 -0.000 0.000 0.283 194 M C -0.348 175.974 176.300 0.037 0.000 1.188 194 M CA -0.728 54.583 55.300 0.018 0.000 0.941 194 M CB 0.270 32.884 32.600 0.023 0.000 1.498 194 M HN 0.066 nan 8.290 nan 0.000 0.510 195 N N 0.151 118.872 118.700 0.036 0.000 2.515 195 N HA 0.272 5.012 4.740 -0.000 0.000 0.279 195 N C 0.492 176.029 175.510 0.046 0.000 1.164 195 N CA 0.028 53.098 53.050 0.034 0.000 0.982 195 N CB 1.479 39.980 38.487 0.023 0.000 1.170 195 N HN 0.757 nan 8.380 nan 0.000 0.474 196 A N 1.712 124.556 122.820 0.039 0.000 1.903 196 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 196 A C 2.125 179.725 177.584 0.026 0.000 1.191 196 A CA 1.964 54.024 52.037 0.037 0.000 0.638 196 A CB -0.938 18.076 19.000 0.023 0.000 0.823 196 A HN 0.522 nan 8.150 nan 0.000 0.451 197 V N 0.304 120.230 119.914 0.019 0.000 2.439 197 V HA -0.271 3.849 4.120 -0.000 0.000 0.253 197 V C 1.654 177.755 176.094 0.012 0.000 1.074 197 V CA 2.888 65.194 62.300 0.010 0.000 1.076 197 V CB -0.585 31.243 31.823 0.009 0.000 0.664 197 V HN 0.610 nan 8.190 nan 0.000 0.461 198 D N -2.178 118.241 120.400 0.032 0.000 2.327 198 D HA 0.142 4.782 4.640 -0.000 0.000 0.205 198 D C 0.563 176.915 176.300 0.086 0.000 0.989 198 D CA 0.634 54.662 54.000 0.047 0.000 0.873 198 D CB 0.324 41.156 40.800 0.053 0.000 0.955 198 D HN 0.716 nan 8.370 nan 0.000 0.515 199 H N -1.280 117.769 119.070 -0.035 0.000 3.079 199 H HA 0.170 4.726 4.556 -0.000 0.000 0.356 199 H C -2.136 173.151 175.328 -0.069 0.000 1.221 199 H CA -1.070 54.934 56.048 -0.073 0.000 1.185 199 H CB 2.396 32.117 29.762 -0.069 0.000 1.882 199 H HN -0.337 nan 8.280 nan 0.000 0.543 200 P HA -0.113 nan 4.420 nan 0.000 0.226 200 P C 0.612 178.005 177.300 0.154 0.000 1.146 200 P CA 1.344 64.304 63.100 -0.233 0.000 0.773 200 P CB 0.106 31.567 31.700 -0.398 0.000 0.772 201 F N -0.647 119.445 119.950 0.236 0.000 2.695 201 F HA 0.251 4.778 4.527 -0.000 0.000 0.303 201 F C 1.833 177.668 175.800 0.059 0.000 1.091 201 F CA -0.721 57.372 58.000 0.155 0.000 1.300 201 F CB 0.237 39.357 39.000 0.200 0.000 1.071 201 F HN -0.103 nan 8.300 nan 0.000 0.578 202 G N 0.563 109.520 108.800 0.261 0.000 2.606 202 G HA2 0.431 4.391 3.960 -0.000 0.000 0.252 202 G HA3 0.431 4.391 3.960 -0.000 0.000 0.252 202 G C 0.287 175.223 174.900 0.060 0.000 1.206 202 G CA 0.503 45.680 45.100 0.128 0.000 0.861 202 G HN 0.475 nan 8.290 nan 0.000 0.561 203 G N -1.419 107.403 108.800 0.036 0.000 2.582 203 G HA2 0.562 4.522 3.960 -0.000 0.000 0.222 203 G HA3 0.562 4.522 3.960 -0.000 0.000 0.222 203 G C 0.520 175.429 174.900 0.015 0.000 1.311 203 G CA 0.432 45.545 45.100 0.021 0.000 0.915 203 G HN 2.932 nan 8.290 nan 0.000 0.528 204 G N -2.269 106.549 108.800 0.030 0.000 2.758 204 G HA2 0.441 4.401 3.960 -0.000 0.000 0.686 204 G HA3 0.441 4.401 3.960 -0.000 0.000 0.686 204 G C 1.205 176.150 174.900 0.075 0.000 1.389 204 G CA 0.852 45.997 45.100 0.075 0.000 0.845 204 G HN 2.433 nan 8.290 nan 0.000 0.572 205 G N -0.320 108.531 108.800 0.085 0.000 2.939 205 G HA2 0.483 4.443 3.960 -0.000 0.000 0.210 205 G HA3 0.483 4.443 3.960 -0.000 0.000 0.210 205 G C 0.711 175.644 174.900 0.055 0.000 1.160 205 G CA 1.247 46.379 45.100 0.054 0.000 0.770 205 G HN 1.223 nan 8.290 nan 0.000 0.543 206 R N -0.937 119.621 120.500 0.096 0.000 2.799 206 R HA 0.519 4.859 4.340 -0.000 0.000 0.270 206 R C -1.405 175.001 176.300 0.176 0.000 1.010 206 R CA -0.840 55.315 56.100 0.091 0.000 0.916 206 R CB 0.899 31.220 30.300 0.035 0.000 1.228 206 R HN -0.029 nan 8.270 nan 0.000 0.469 207 Q N 1.548 121.424 119.800 0.126 0.000 2.322 207 Q HA 0.277 4.617 4.340 -0.000 0.000 0.256 207 Q C -1.230 174.879 176.000 0.181 0.000 0.960 207 Q CA -0.322 55.552 55.803 0.118 0.000 0.934 207 Q CB 1.002 29.770 28.738 0.051 0.000 1.200 207 Q HN 0.792 nan 8.270 nan 0.000 0.435 208 H N -0.040 119.003 119.070 -0.045 0.000 3.060 208 H HA 0.436 4.992 4.556 -0.000 0.000 0.330 208 H C -3.040 172.205 175.328 -0.138 0.000 1.305 208 H CA -2.045 53.949 56.048 -0.091 0.000 1.209 208 H CB 0.785 30.503 29.762 -0.072 0.000 1.913 208 H HN 0.286 nan 8.280 nan 0.000 0.534 209 P HA 0.074 nan 4.420 nan 0.000 0.272 209 P C 0.776 177.813 177.300 -0.439 0.000 1.223 209 P CA 0.328 63.050 63.100 -0.630 0.000 0.784 209 P CB 1.437 32.478 31.700 -1.097 0.000 0.923 210 G N 2.774 111.427 108.800 -0.245 0.000 2.453 210 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.215 210 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.215 210 G C 0.605 175.476 174.900 -0.049 0.000 1.201 210 G CA 0.763 45.785 45.100 -0.130 0.000 0.784 210 G HN 0.503 nan 8.290 nan 0.000 0.545 211 K N -0.096 120.303 120.400 -0.002 0.000 2.296 211 K HA 0.408 4.728 4.320 -0.000 0.000 0.243 211 K C -2.540 174.057 176.600 -0.004 0.000 1.082 211 K CA -1.738 54.562 56.287 0.022 0.000 0.929 211 K CB 0.764 33.301 32.500 0.062 0.000 1.353 211 K HN -0.058 nan 8.250 nan 0.000 0.536 212 P HA 0.089 nan 4.420 nan 0.000 0.275 212 P C -0.663 176.676 177.300 0.066 0.000 1.228 212 P CA -0.048 63.063 63.100 0.017 0.000 0.786 212 P CB 0.887 32.603 31.700 0.027 0.000 0.927 213 K N 0.320 120.751 120.400 0.051 0.000 2.155 213 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 213 K C 0.724 177.428 176.600 0.174 0.000 1.052 213 K CA 0.705 57.096 56.287 0.174 0.000 0.948 213 K CB -0.192 32.375 32.500 0.112 0.000 0.728 213 K HN 0.372 nan 8.250 nan 0.000 0.448 214 S N 1.870 117.629 115.700 0.098 0.000 2.466 214 S HA 0.076 4.546 4.470 -0.000 0.000 0.286 214 S C -0.164 174.477 174.600 0.068 0.000 1.221 214 S CA -0.276 57.969 58.200 0.075 0.000 1.091 214 S CB 0.017 63.246 63.200 0.050 0.000 0.956 214 S HN 0.121 nan 8.310 nan 0.000 0.501 215 I N 3.347 123.954 120.570 0.062 0.000 2.392 215 I HA 0.347 4.517 4.170 -0.000 0.000 0.295 215 I C 0.473 176.604 176.117 0.023 0.000 0.985 215 I CA -0.152 61.173 61.300 0.041 0.000 1.221 215 I CB 1.636 39.652 38.000 0.028 0.000 1.366 215 I HN 0.558 nan 8.210 nan 0.000 0.467 216 S N 6.140 121.850 115.700 0.016 0.000 2.563 216 S HA 0.059 4.529 4.470 -0.000 0.000 0.284 216 S C 1.419 176.021 174.600 0.004 0.000 1.331 216 S CA 0.020 58.226 58.200 0.010 0.000 1.047 216 S CB 0.491 63.695 63.200 0.006 0.000 0.859 216 S HN 0.721 nan 8.310 nan 0.000 0.514 217 R N 2.311 122.813 120.500 0.004 0.000 2.152 217 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 217 R C 1.127 177.425 176.300 -0.003 0.000 1.117 217 R CA 1.071 57.172 56.100 0.002 0.000 0.981 217 R CB -0.791 29.511 30.300 0.003 0.000 0.870 217 R HN 0.692 nan 8.270 nan 0.000 0.451 218 N N 0.710 119.408 118.700 -0.004 0.000 2.521 218 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 218 N C 0.272 175.775 175.510 -0.012 0.000 1.146 218 N CA 0.285 53.331 53.050 -0.007 0.000 0.893 218 N CB 0.036 38.520 38.487 -0.005 0.000 0.975 218 N HN 0.085 nan 8.380 nan 0.000 0.451 219 A N 2.806 125.618 122.820 -0.014 0.000 2.531 219 A HA 0.166 4.486 4.320 -0.000 0.000 0.236 219 A C -1.886 175.680 177.584 -0.030 0.000 1.062 219 A CA -0.606 51.418 52.037 -0.023 0.000 0.760 219 A CB -0.178 18.806 19.000 -0.026 0.000 0.995 219 A HN 0.056 nan 8.150 nan 0.000 0.501 220 P HA 0.303 nan 4.420 nan 0.000 0.281 220 P C -2.839 174.430 177.300 -0.052 0.000 1.249 220 P CA -1.753 61.323 63.100 -0.039 0.000 0.810 220 P CB 0.529 32.207 31.700 -0.037 0.000 1.008 221 P HA 0.043 nan 4.420 nan 0.000 0.264 221 P C 0.821 178.077 177.300 -0.074 0.000 1.193 221 P CA 0.970 64.033 63.100 -0.062 0.000 0.763 221 P CB 0.130 31.797 31.700 -0.055 0.000 0.810 222 G N 3.203 111.945 108.800 -0.097 0.000 2.316 222 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.203 222 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.203 222 G C 0.999 175.804 174.900 -0.157 0.000 0.999 222 G CA 0.136 45.168 45.100 -0.114 0.000 0.649 222 G HN 0.613 nan 8.290 nan 0.000 0.489 223 R N 0.469 120.885 120.500 -0.141 0.000 2.513 223 R HA 0.258 4.598 4.340 -0.000 0.000 0.245 223 R C 0.675 176.879 176.300 -0.159 0.000 0.908 223 R CA 0.196 56.198 56.100 -0.163 0.000 1.023 223 R CB 0.204 30.441 30.300 -0.105 0.000 1.338 223 R HN 0.142 nan 8.270 nan 0.000 0.575 224 K N 2.392 122.720 120.400 -0.120 0.000 2.278 224 K HA 0.155 4.475 4.320 -0.000 0.000 0.289 224 K C -0.786 175.748 176.600 -0.110 0.000 1.080 224 K CA -0.140 56.093 56.287 -0.089 0.000 0.934 224 K CB 0.527 32.995 32.500 -0.054 0.000 1.093 224 K HN 0.084 nan 8.250 nan 0.000 0.459 225 V N 0.148 119.980 119.914 -0.136 0.000 3.232 225 V HA 0.851 4.971 4.120 -0.000 0.000 0.303 225 V C 0.235 176.295 176.094 -0.058 0.000 1.311 225 V CA -0.117 62.097 62.300 -0.144 0.000 1.061 225 V CB 0.974 32.591 31.823 -0.344 0.000 1.085 225 V HN 0.896 nan 8.190 nan 0.000 0.447 226 G N 1.316 110.148 108.800 0.052 0.000 2.498 226 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.245 226 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.245 226 G C -0.722 174.267 174.900 0.147 0.000 1.204 226 G CA 0.342 45.587 45.100 0.242 0.000 0.933 226 G HN 1.229 nan 8.290 nan 0.000 0.574 227 D N 1.732 122.221 120.400 0.148 0.000 2.422 227 D HA 0.404 5.044 4.640 -0.000 0.000 0.227 227 D C 0.797 177.138 176.300 0.067 0.000 1.190 227 D CA 0.071 54.127 54.000 0.092 0.000 0.905 227 D CB 0.227 41.076 40.800 0.082 0.000 1.034 227 D HN 0.523 nan 8.370 nan 0.000 0.507 228 I N 1.389 121.989 120.570 0.050 0.000 2.581 228 I HA 0.026 4.196 4.170 -0.000 0.000 0.285 228 I C 1.216 177.350 176.117 0.029 0.000 1.129 228 I CA -0.294 61.026 61.300 0.032 0.000 1.397 228 I CB 0.368 38.382 38.000 0.023 0.000 1.399 228 I HN 0.407 nan 8.210 nan 0.000 0.537 229 A N 4.642 127.477 122.820 0.025 0.000 2.624 229 A HA -0.200 4.120 4.320 -0.000 0.000 0.302 229 A C 0.874 178.471 177.584 0.023 0.000 1.504 229 A CA 0.828 52.877 52.037 0.021 0.000 0.804 229 A CB -2.030 16.979 19.000 0.015 0.000 1.020 229 A HN 0.928 nan 8.150 nan 0.000 0.444 230 S N -1.022 114.695 115.700 0.029 0.000 2.537 230 S HA 0.345 4.815 4.470 -0.000 0.000 0.286 230 S C 0.846 175.459 174.600 0.022 0.000 1.299 230 S CA 0.257 58.474 58.200 0.028 0.000 1.067 230 S CB 1.041 64.261 63.200 0.034 0.000 0.864 230 S HN 0.524 nan 8.310 nan 0.000 0.494 231 K N 2.180 122.592 120.400 0.019 0.000 2.296 231 K HA 0.043 4.363 4.320 -0.000 0.000 0.200 231 K C 0.800 177.409 176.600 0.015 0.000 1.048 231 K CA 0.674 56.970 56.287 0.015 0.000 0.966 231 K CB -0.124 32.384 32.500 0.013 0.000 0.754 231 K HN 0.885 nan 8.250 nan 0.000 0.466 232 R N -1.234 119.277 120.500 0.018 0.000 2.829 232 R HA 0.228 4.568 4.340 -0.000 0.000 0.283 232 R C -1.241 175.071 176.300 0.020 0.000 1.013 232 R CA -0.909 55.201 56.100 0.017 0.000 0.848 232 R CB 0.691 31.000 30.300 0.014 0.000 1.291 232 R HN -0.026 nan 8.270 nan 0.000 0.496 233 T N -2.324 112.242 114.554 0.019 0.000 2.804 233 T HA 0.827 5.177 4.350 -0.000 0.000 0.290 233 T C 0.566 175.276 174.700 0.017 0.000 1.099 233 T CA -0.352 61.760 62.100 0.021 0.000 1.011 233 T CB 1.294 70.176 68.868 0.023 0.000 1.291 233 T HN 1.697 nan 8.240 nan 0.000 0.523 234 G N 0.474 109.285 108.800 0.018 0.000 2.796 234 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.226 234 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.226 234 G C 0.173 175.082 174.900 0.015 0.000 1.381 234 G CA 0.194 45.303 45.100 0.015 0.000 0.867 234 G HN 0.936 nan 8.290 nan 0.000 0.552 235 R N 0.082 120.590 120.500 0.013 0.000 2.225 235 R HA 0.292 4.632 4.340 -0.000 0.000 0.194 235 R C 1.844 178.151 176.300 0.010 0.000 0.949 235 R CA 0.330 56.438 56.100 0.013 0.000 1.088 235 R CB -0.047 30.261 30.300 0.013 0.000 1.106 235 R HN 0.957 nan 8.270 nan 0.000 0.566 236 G N 0.960 109.765 108.800 0.009 0.000 2.630 236 G HA2 0.323 4.283 3.960 -0.000 0.000 0.236 236 G HA3 0.323 4.283 3.960 -0.000 0.000 0.236 236 G C 0.431 175.336 174.900 0.007 0.000 1.248 236 G CA 0.353 45.458 45.100 0.008 0.000 0.844 236 G HN 0.394 nan 8.290 nan 0.000 0.588 237 G N 0.000 108.804 108.800 0.006 0.000 5.446 237 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 237 G CA 0.000 45.104 45.100 0.006 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925