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 2w7u_1_C DATA FIRST_RESID 1 DATA SEQUENCE EKNVKEITDA TKEPYNSVVA FVGGTGVVVG KNTIVTNKHI AKSNDIFKNR DATA SEQUENCE VSAHHSSKGK GGGNYDVKDI VEYPGKEDLA IVHVHETSTE GLNFNKNVSY DATA SEQUENCE TKFADGAKVK DRISVIGYPK GAQTKYKMFE STGTINHISG TFMEFDAYAQ DATA SEQUENCE PGNSGSPVLN SKHELIGILY AGSGKDESEK NFGVYFTPQL KEFIQNNIEK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.645 176.600 0.075 0.000 1.382 1 E CA 0.000 56.433 56.400 0.056 0.000 0.976 1 E CB 0.000 29.734 29.700 0.057 0.000 0.812 2 K N 3.412 123.815 120.400 0.006 0.000 2.478 2 K HA 0.369 4.695 4.320 0.009 0.000 0.236 2 K C -1.099 175.444 176.600 -0.094 0.000 1.021 2 K CA -0.389 55.839 56.287 -0.097 0.000 1.010 2 K CB 0.377 32.734 32.500 -0.238 0.000 1.331 2 K HN 0.302 nan 8.250 nan 0.000 0.470 3 N N 3.232 121.913 118.700 -0.032 0.000 2.727 3 N HA 0.169 4.914 4.740 0.009 0.000 0.252 3 N C -1.875 173.649 175.510 0.023 0.000 1.283 3 N CA -0.380 52.663 53.050 -0.010 0.000 0.782 3 N CB 1.146 39.643 38.487 0.016 0.000 1.199 3 N HN 0.072 nan 8.380 nan 0.000 0.520 4 V N 0.748 120.663 119.914 0.002 0.000 2.417 4 V HA 0.580 4.706 4.120 0.009 0.000 0.291 4 V C 0.031 176.199 176.094 0.125 0.000 1.024 4 V CA -0.803 61.541 62.300 0.072 0.000 0.861 4 V CB 1.343 33.176 31.823 0.016 0.000 0.985 4 V HN 0.187 nan 8.190 nan 0.000 0.436 5 K N 2.279 122.779 120.400 0.168 0.000 2.324 5 K HA 0.457 4.782 4.320 0.009 0.000 0.253 5 K C -0.371 176.295 176.600 0.110 0.000 0.932 5 K CA -0.879 55.484 56.287 0.126 0.000 0.799 5 K CB 2.402 34.928 32.500 0.043 0.000 1.154 5 K HN 1.004 nan 8.250 nan 0.000 0.425 6 E N 2.493 122.673 120.200 -0.033 0.000 2.324 6 E HA 0.086 4.441 4.350 0.009 0.000 0.271 6 E C -0.328 176.053 176.600 -0.364 0.000 1.028 6 E CA -0.432 55.688 56.400 -0.467 0.000 0.890 6 E CB 0.382 29.784 29.700 -0.497 0.000 1.004 6 E HN 0.369 nan 8.360 nan 0.000 0.431 7 I N 6.019 126.316 120.570 -0.456 0.000 2.294 7 I HA 0.008 4.183 4.170 0.009 0.000 0.295 7 I C 1.139 177.034 176.117 -0.370 0.000 1.098 7 I CA 0.100 61.120 61.300 -0.465 0.000 1.277 7 I CB 0.135 37.744 38.000 -0.651 0.000 1.434 7 I HN 0.715 nan 8.210 nan 0.000 0.498 8 T N 3.561 117.945 114.554 -0.283 0.000 2.812 8 T HA -0.103 4.253 4.350 0.009 0.000 0.264 8 T C 0.589 175.185 174.700 -0.173 0.000 1.042 8 T CA 1.258 63.235 62.100 -0.204 0.000 1.140 8 T CB -0.047 68.731 68.868 -0.149 0.000 0.870 8 T HN 0.529 nan 8.240 nan 0.000 0.445 9 D N -0.162 120.133 120.400 -0.175 0.000 2.492 9 D HA 0.559 5.204 4.640 0.009 0.000 0.248 9 D C -0.459 175.762 176.300 -0.132 0.000 1.101 9 D CA -0.571 53.355 54.000 -0.122 0.000 0.840 9 D CB 1.341 42.090 40.800 -0.085 0.000 1.209 9 D HN 0.077 nan 8.370 nan 0.000 0.524 10 A N 2.725 125.506 122.820 -0.065 0.000 2.630 10 A HA 0.201 4.526 4.320 0.009 0.000 0.290 10 A C 1.243 178.761 177.584 -0.110 0.000 1.267 10 A CA -0.003 52.020 52.037 -0.023 0.000 0.950 10 A CB -0.328 18.715 19.000 0.072 0.000 1.144 10 A HN 0.554 nan 8.150 nan 0.000 0.527 11 T N -3.393 111.091 114.554 -0.116 0.000 3.081 11 T HA 0.351 4.706 4.350 0.009 0.000 0.255 11 T C 0.963 175.549 174.700 -0.191 0.000 1.113 11 T CA 1.024 62.995 62.100 -0.215 0.000 1.082 11 T CB -0.400 68.416 68.868 -0.087 0.000 0.939 11 T HN 0.590 nan 8.240 nan 0.000 0.506 12 K N 1.208 121.557 120.400 -0.086 0.000 2.139 12 K HA 0.594 4.919 4.320 0.009 0.000 0.243 12 K C -0.280 176.257 176.600 -0.106 0.000 0.983 12 K CA -0.873 55.374 56.287 -0.066 0.000 0.890 12 K CB 0.252 32.753 32.500 0.003 0.000 1.090 12 K HN 0.473 nan 8.250 nan 0.000 0.445 13 E N 1.511 121.614 120.200 -0.162 0.000 2.373 13 E HA 0.123 4.478 4.350 0.009 0.000 0.267 13 E C -1.573 174.745 176.600 -0.471 0.000 1.032 13 E CA -1.306 54.941 56.400 -0.255 0.000 0.889 13 E CB 1.105 30.694 29.700 -0.186 0.000 0.984 13 E HN 0.519 nan 8.360 nan 0.000 0.425 14 P HA -0.000 nan 4.420 nan 0.000 0.261 14 P C -0.114 176.943 177.300 -0.404 0.000 1.352 14 P CA 0.491 63.276 63.100 -0.525 0.000 0.891 14 P CB 0.159 31.520 31.700 -0.565 0.000 1.383 15 Y N 1.516 121.701 120.300 -0.191 0.000 2.516 15 Y HA -0.068 4.487 4.550 0.008 0.000 0.291 15 Y C 2.028 177.864 175.900 -0.108 0.000 1.131 15 Y CA 0.535 58.549 58.100 -0.142 0.000 1.281 15 Y CB -0.574 37.800 38.460 -0.143 0.000 1.013 15 Y HN 0.107 nan 8.280 nan 0.000 0.554 16 N N -0.564 118.084 118.700 -0.087 0.000 2.322 16 N HA -0.067 4.679 4.740 0.009 0.000 0.194 16 N C 0.933 176.422 175.510 -0.034 0.000 1.126 16 N CA 0.841 53.758 53.050 -0.221 0.000 0.845 16 N CB -0.501 37.678 38.487 -0.512 0.000 0.976 16 N HN 0.246 nan 8.380 nan 0.000 0.475 17 S N -1.309 114.386 115.700 -0.008 0.000 2.535 17 S HA 0.183 4.658 4.470 0.009 0.000 0.214 17 S C 0.443 175.115 174.600 0.120 0.000 0.980 17 S CA -0.500 57.722 58.200 0.037 0.000 0.907 17 S CB -0.130 63.069 63.200 -0.001 0.000 0.790 17 S HN -0.009 nan 8.310 nan 0.000 0.510 18 V N 3.621 123.633 119.914 0.163 0.000 2.406 18 V HA 0.502 4.628 4.120 0.009 0.000 0.272 18 V C 0.193 176.481 176.094 0.323 0.000 1.043 18 V CA -0.640 61.800 62.300 0.234 0.000 0.915 18 V CB 0.971 32.918 31.823 0.207 0.000 0.988 18 V HN 0.447 nan 8.190 nan 0.000 0.466 19 V N 2.614 122.724 119.914 0.327 0.000 2.769 19 V HA 0.983 5.109 4.120 0.009 0.000 0.312 19 V C 0.165 176.424 176.094 0.275 0.000 1.058 19 V CA -0.975 61.477 62.300 0.254 0.000 0.952 19 V CB 1.725 33.629 31.823 0.135 0.000 1.019 19 V HN 0.921 nan 8.190 nan 0.000 0.445 20 A N 2.951 125.753 122.820 -0.031 0.000 2.274 20 A HA 0.835 5.160 4.320 0.009 0.000 0.309 20 A C -0.716 176.720 177.584 -0.246 0.000 1.226 20 A CA -0.362 51.511 52.037 -0.274 0.000 0.853 20 A CB 0.128 18.645 19.000 -0.806 0.000 1.146 20 A HN 0.706 nan 8.150 nan 0.000 0.518 21 F N 1.513 121.423 119.950 -0.066 0.000 2.403 21 F HA 0.353 4.884 4.527 0.007 0.000 0.326 21 F C 1.787 177.539 175.800 -0.081 0.000 1.099 21 F CA -0.265 57.702 58.000 -0.056 0.000 1.036 21 F CB 0.737 39.741 39.000 0.007 0.000 1.336 21 F HN 0.312 nan 8.300 nan 0.000 0.497 22 V N 0.743 120.749 119.914 0.154 0.000 2.287 22 V HA -0.169 3.956 4.120 0.009 0.000 0.248 22 V C 1.494 177.701 176.094 0.188 0.000 1.053 22 V CA 2.290 64.634 62.300 0.074 0.000 1.027 22 V CB -0.872 30.979 31.823 0.048 0.000 0.646 22 V HN 0.860 nan 8.190 nan 0.000 0.447 23 G N -1.508 107.411 108.800 0.198 0.000 4.864 23 G HA2 0.603 4.568 3.960 0.009 0.000 0.280 23 G HA3 0.603 4.568 3.960 0.009 0.000 0.280 23 G C -0.070 174.940 174.900 0.184 0.000 1.239 23 G CA 0.507 45.721 45.100 0.190 0.000 0.951 23 G HN 0.811 nan 8.290 nan 0.000 0.583 24 G N -0.531 108.410 108.800 0.235 0.000 2.348 24 G HA2 0.573 4.538 3.960 0.009 0.000 0.296 24 G HA3 0.573 4.538 3.960 0.009 0.000 0.296 24 G C -1.207 173.898 174.900 0.341 0.000 1.258 24 G CA -0.205 45.025 45.100 0.216 0.000 0.868 24 G HN 0.407 nan 8.290 nan 0.000 0.488 25 T N -1.090 113.644 114.554 0.301 0.000 2.906 25 T HA 0.849 5.204 4.350 0.009 0.000 0.295 25 T C -0.001 174.916 174.700 0.361 0.000 1.075 25 T CA 0.064 62.420 62.100 0.427 0.000 1.005 25 T CB 1.941 71.039 68.868 0.383 0.000 1.136 25 T HN 1.627 nan 8.240 nan 0.000 0.498 26 G N -0.124 108.946 108.800 0.450 0.000 2.708 26 G HA2 0.653 4.618 3.960 0.009 0.000 0.289 26 G HA3 0.653 4.618 3.960 0.009 0.000 0.289 26 G C -1.662 173.415 174.900 0.295 0.000 1.416 26 G CA -0.725 44.600 45.100 0.375 0.000 0.829 26 G HN 0.776 nan 8.290 nan 0.000 0.480 27 V N -0.252 119.803 119.914 0.235 0.000 2.540 27 V HA 0.569 4.695 4.120 0.009 0.000 0.302 27 V C 0.147 176.342 176.094 0.168 0.000 1.035 27 V CA -1.011 61.395 62.300 0.178 0.000 0.873 27 V CB 1.450 33.352 31.823 0.131 0.000 0.992 27 V HN 0.594 nan 8.190 nan 0.000 0.428 28 V N 4.731 124.744 119.914 0.165 0.000 2.470 28 V HA 0.157 4.283 4.120 0.009 0.000 0.276 28 V C 0.849 177.009 176.094 0.110 0.000 1.040 28 V CA 0.285 62.697 62.300 0.188 0.000 1.008 28 V CB 1.072 33.033 31.823 0.230 0.000 0.990 28 V HN 0.786 nan 8.190 nan 0.000 0.477 29 V N 3.696 123.631 119.914 0.036 0.000 3.151 29 V HA 0.474 4.599 4.120 0.009 0.000 0.241 29 V C 1.075 177.045 176.094 -0.206 0.000 1.173 29 V CA 1.221 63.464 62.300 -0.096 0.000 1.154 29 V CB 0.585 32.349 31.823 -0.099 0.000 0.898 29 V HN 0.933 nan 8.190 nan 0.000 0.473 30 G N -0.977 107.634 108.800 -0.315 0.000 2.911 30 G HA2 0.376 4.341 3.960 0.009 0.000 0.299 30 G HA3 0.376 4.341 3.960 0.009 0.000 0.299 30 G C -1.084 173.355 174.900 -0.768 0.000 1.283 30 G CA -0.649 44.015 45.100 -0.727 0.000 0.805 30 G HN -0.014 nan 8.290 nan 0.000 0.548 31 K N 0.701 120.739 120.400 -0.604 0.000 2.430 31 K HA 0.021 4.347 4.320 0.009 0.000 0.280 31 K C 0.416 177.014 176.600 -0.004 0.000 1.063 31 K CA 0.845 57.046 56.287 -0.144 0.000 1.071 31 K CB -0.588 31.885 32.500 -0.045 0.000 0.899 31 K HN 0.612 nan 8.250 nan 0.000 0.473 32 N N 1.601 120.378 118.700 0.127 0.000 2.708 32 N HA -0.186 4.559 4.740 0.009 0.000 0.251 32 N C -1.224 174.194 175.510 -0.152 0.000 1.123 32 N CA 0.989 53.926 53.050 -0.188 0.000 0.739 32 N CB -0.707 37.678 38.487 -0.171 0.000 1.113 32 N HN 0.503 nan 8.380 nan 0.000 0.561 33 T N 1.012 115.557 114.554 -0.015 0.000 2.809 33 T HA 0.654 5.009 4.350 0.009 0.000 0.284 33 T C -0.098 174.602 174.700 0.001 0.000 0.992 33 T CA -0.366 61.707 62.100 -0.044 0.000 0.957 33 T CB 1.679 70.520 68.868 -0.045 0.000 0.942 33 T HN 0.084 nan 8.240 nan 0.000 0.439 34 I N 2.604 123.160 120.570 -0.023 0.000 2.509 34 I HA 0.511 4.686 4.170 0.009 0.000 0.293 34 I C -0.543 175.620 176.117 0.077 0.000 1.020 34 I CA -1.146 60.210 61.300 0.093 0.000 1.088 34 I CB 2.177 40.285 38.000 0.179 0.000 1.267 34 I HN 0.257 nan 8.210 nan 0.000 0.430 35 V N 4.859 124.847 119.914 0.123 0.000 2.398 35 V HA 0.619 4.745 4.120 0.009 0.000 0.286 35 V C 0.036 176.220 176.094 0.150 0.000 1.026 35 V CA -0.050 62.328 62.300 0.129 0.000 0.868 35 V CB 1.649 33.574 31.823 0.170 0.000 0.982 35 V HN 0.897 nan 8.190 nan 0.000 0.443 36 T N 3.647 118.250 114.554 0.081 0.000 2.618 36 T HA 0.394 4.749 4.350 0.009 0.000 0.293 36 T C -0.643 174.045 174.700 -0.020 0.000 1.093 36 T CA -0.684 61.411 62.100 -0.007 0.000 1.061 36 T CB 1.558 70.275 68.868 -0.251 0.000 1.498 36 T HN 0.546 nan 8.240 nan 0.000 0.494 37 N N 1.140 119.777 118.700 -0.106 0.000 2.381 37 N HA 0.334 5.079 4.740 0.009 0.000 0.254 37 N C 0.981 176.417 175.510 -0.123 0.000 1.264 37 N CA -0.234 52.770 53.050 -0.076 0.000 0.942 37 N CB 0.590 38.998 38.487 -0.132 0.000 1.190 37 N HN 0.513 nan 8.380 nan 0.000 0.495 38 K N 0.027 120.427 120.400 0.000 0.000 2.062 38 K HA -0.104 4.221 4.320 0.009 0.000 0.205 38 K C 1.694 178.297 176.600 0.007 0.000 1.051 38 K CA 0.915 57.220 56.287 0.029 0.000 0.941 38 K CB -0.136 32.422 32.500 0.098 0.000 0.719 38 K HN 0.599 nan 8.250 nan 0.000 0.440 39 H N 0.278 119.362 119.070 0.022 0.000 2.495 39 H HA 0.022 4.581 4.556 0.006 0.000 0.287 39 H C 1.752 177.078 175.328 -0.005 0.000 1.033 39 H CA 0.660 56.722 56.048 0.023 0.000 1.307 39 H CB 0.008 29.797 29.762 0.045 0.000 1.401 39 H HN 0.041 nan 8.280 nan 0.000 0.555 40 I N 1.809 122.010 120.570 -0.615 0.000 2.286 40 I HA -0.105 4.070 4.170 0.009 0.000 0.245 40 I C 2.860 178.775 176.117 -0.336 0.000 1.104 40 I CA 1.142 62.151 61.300 -0.485 0.000 1.397 40 I CB -1.288 36.308 38.000 -0.674 0.000 1.072 40 I HN 0.334 nan 8.210 nan 0.000 0.417 41 A N 0.506 123.154 122.820 -0.286 0.000 1.929 41 A HA -0.131 4.194 4.320 0.009 0.000 0.216 41 A C 2.530 180.116 177.584 0.004 0.000 1.176 41 A CA 1.273 53.234 52.037 -0.126 0.000 0.628 41 A CB -0.412 18.538 19.000 -0.083 0.000 0.816 41 A HN 0.290 nan 8.150 nan 0.000 0.444 42 K N 0.240 120.646 120.400 0.010 0.000 2.228 42 K HA -0.018 4.308 4.320 0.009 0.000 0.202 42 K C 2.252 178.896 176.600 0.073 0.000 1.051 42 K CA 1.126 57.445 56.287 0.053 0.000 0.960 42 K CB -0.316 32.221 32.500 0.061 0.000 0.743 42 K HN 0.886 nan 8.250 nan 0.000 0.458 43 S N 0.485 116.230 115.700 0.076 0.000 2.607 43 S HA 0.020 4.495 4.470 0.009 0.000 0.224 43 S C 1.482 176.159 174.600 0.128 0.000 0.969 43 S CA 0.562 58.824 58.200 0.103 0.000 0.927 43 S CB -0.530 62.737 63.200 0.111 0.000 0.772 43 S HN 0.430 nan 8.310 nan 0.000 0.533 44 N N 1.702 120.480 118.700 0.129 0.000 2.244 44 N HA -0.093 4.652 4.740 0.009 0.000 0.183 44 N C 1.609 177.207 175.510 0.147 0.000 1.016 44 N CA 1.376 54.520 53.050 0.157 0.000 0.866 44 N CB -0.397 38.191 38.487 0.169 0.000 0.980 44 N HN 0.854 nan 8.380 nan 0.000 0.430 45 D N 0.608 121.076 120.400 0.114 0.000 2.371 45 D HA 0.140 4.785 4.640 0.009 0.000 0.221 45 D C 1.880 178.227 176.300 0.077 0.000 0.986 45 D CA 0.903 54.956 54.000 0.089 0.000 0.899 45 D CB -0.797 40.044 40.800 0.069 0.000 0.902 45 D HN 0.270 nan 8.370 nan 0.000 0.530 46 I N -2.117 118.516 120.570 0.105 0.000 2.406 46 I HA 0.370 4.545 4.170 0.009 0.000 0.249 46 I C 2.086 178.221 176.117 0.030 0.000 1.122 46 I CA 1.038 62.384 61.300 0.076 0.000 1.431 46 I CB -0.595 37.483 38.000 0.131 0.000 1.087 46 I HN 0.376 nan 8.210 nan 0.000 0.424 47 F N 0.456 120.429 119.950 0.038 0.000 2.784 47 F HA 0.466 5.002 4.527 0.015 0.000 0.323 47 F C 1.538 177.354 175.800 0.027 0.000 1.085 47 F CA 0.673 58.691 58.000 0.030 0.000 1.196 47 F CB 0.309 39.327 39.000 0.030 0.000 1.053 47 F HN 0.316 nan 8.300 nan 0.000 0.578 48 K N 2.162 122.678 120.400 0.192 0.000 4.868 48 K HA -0.238 4.088 4.320 0.009 0.000 0.314 48 K C -0.612 176.080 176.600 0.153 0.000 0.932 48 K CA 0.802 57.177 56.287 0.146 0.000 0.998 48 K CB -2.970 29.591 32.500 0.102 0.000 1.704 48 K HN 0.437 nan 8.250 nan 0.000 0.426 49 N N 0.747 119.533 118.700 0.144 0.000 2.493 49 N HA 0.452 5.197 4.740 0.009 0.000 0.275 49 N C 0.309 175.841 175.510 0.037 0.000 1.186 49 N CA -0.579 52.523 53.050 0.085 0.000 0.978 49 N CB 0.778 39.318 38.487 0.088 0.000 1.184 49 N HN 0.633 nan 8.380 nan 0.000 0.487 50 R N -0.047 120.434 120.500 -0.032 0.000 2.720 50 R HA 0.527 4.872 4.340 0.009 0.000 0.272 50 R C -0.290 175.909 176.300 -0.168 0.000 0.991 50 R CA -0.943 55.117 56.100 -0.067 0.000 1.010 50 R CB 1.293 31.548 30.300 -0.076 0.000 1.141 50 R HN 0.370 nan 8.270 nan 0.000 0.494 51 V N -1.576 118.223 119.914 -0.191 0.000 2.713 51 V HA 0.558 4.683 4.120 0.009 0.000 0.307 51 V C -0.102 175.896 176.094 -0.160 0.000 1.052 51 V CA -0.634 61.465 62.300 -0.336 0.000 0.967 51 V CB 1.796 33.341 31.823 -0.463 0.000 1.019 51 V HN 0.653 nan 8.190 nan 0.000 0.459 52 S N 2.352 117.922 115.700 -0.216 0.000 2.498 52 S HA 0.747 5.222 4.470 0.009 0.000 0.317 52 S C -0.032 174.535 174.600 -0.055 0.000 1.090 52 S CA -0.067 58.045 58.200 -0.146 0.000 1.089 52 S CB 0.735 63.761 63.200 -0.290 0.000 0.997 52 S HN 1.661 nan 8.310 nan 0.000 0.470 53 A N 4.380 127.203 122.820 0.004 0.000 2.347 53 A HA 0.468 4.794 4.320 0.009 0.000 0.287 53 A C 0.430 177.803 177.584 -0.351 0.000 1.199 53 A CA 0.082 52.086 52.037 -0.055 0.000 0.851 53 A CB -0.827 18.168 19.000 -0.007 0.000 1.118 53 A HN 1.748 nan 8.150 nan 0.000 0.525 54 H N 0.421 119.599 119.070 0.180 0.000 2.415 54 H HA -0.240 4.321 4.556 0.009 0.000 0.323 54 H C 0.083 175.536 175.328 0.209 0.000 1.035 54 H CA 1.186 57.359 56.048 0.208 0.000 1.098 54 H CB -2.234 27.595 29.762 0.111 0.000 1.575 54 H HN 0.786 nan 8.280 nan 0.000 0.387 55 H N 1.346 120.503 119.070 0.145 0.000 2.848 55 H HA 0.380 4.942 4.556 0.010 0.000 0.341 55 H C 0.062 175.532 175.328 0.236 0.000 1.060 55 H CA 0.675 56.793 56.048 0.116 0.000 1.444 55 H CB 0.882 30.657 29.762 0.021 0.000 1.446 55 H HN 0.745 nan 8.280 nan 0.000 0.583 56 S N 2.334 117.810 115.700 -0.372 0.000 2.685 56 S HA 0.296 4.771 4.470 0.009 0.000 0.282 56 S C 0.665 175.069 174.600 -0.327 0.000 1.159 56 S CA -0.619 57.452 58.200 -0.214 0.000 0.833 56 S CB 1.760 64.888 63.200 -0.120 0.000 1.151 56 S HN 0.546 nan 8.310 nan 0.000 0.485 57 S N 0.939 116.535 115.700 -0.173 0.000 2.325 57 S HA 0.191 4.666 4.470 0.009 0.000 0.213 57 S C 1.375 175.911 174.600 -0.106 0.000 1.031 57 S CA 1.365 59.497 58.200 -0.113 0.000 0.984 57 S CB -0.637 62.509 63.200 -0.090 0.000 0.939 57 S HN 1.110 nan 8.310 nan 0.000 0.438 58 K N 1.800 122.140 120.400 -0.100 0.000 2.598 58 K HA 0.642 4.968 4.320 0.009 0.000 0.226 58 K C 0.158 176.710 176.600 -0.079 0.000 1.156 58 K CA -0.011 56.230 56.287 -0.077 0.000 1.122 58 K CB 0.180 32.644 32.500 -0.060 0.000 1.739 58 K HN 0.428 nan 8.250 nan 0.000 0.472 59 G N -0.567 108.179 108.800 -0.090 0.000 3.407 59 G HA2 0.587 4.552 3.960 0.009 0.000 0.187 59 G HA3 0.587 4.552 3.960 0.009 0.000 0.187 59 G C 0.897 175.777 174.900 -0.034 0.000 1.262 59 G CA 0.862 45.925 45.100 -0.062 0.000 0.808 59 G HN 0.805 nan 8.290 nan 0.000 0.687 60 K N -2.333 118.064 120.400 -0.004 0.000 2.826 60 K HA 0.602 4.927 4.320 0.009 0.000 0.195 60 K C 1.020 177.632 176.600 0.019 0.000 1.516 60 K CA 1.486 57.782 56.287 0.016 0.000 1.213 60 K CB 0.037 32.562 32.500 0.042 0.000 1.762 60 K HN 2.567 nan 8.250 nan 0.000 0.583 61 G N -0.784 108.044 108.800 0.046 0.000 3.019 61 G HA2 0.313 4.278 3.960 0.009 0.000 0.686 61 G HA3 0.313 4.278 3.960 0.009 0.000 0.686 61 G C 0.755 175.599 174.900 -0.093 0.000 1.056 61 G CA 0.145 45.206 45.100 -0.065 0.000 0.774 61 G HN 1.264 nan 8.290 nan 0.000 0.583 62 G N 0.359 108.937 108.800 -0.369 0.000 3.088 62 G HA2 0.743 4.708 3.960 0.009 0.000 0.217 62 G HA3 0.743 4.708 3.960 0.009 0.000 0.217 62 G C 1.234 176.156 174.900 0.036 0.000 1.159 62 G CA 1.417 46.442 45.100 -0.124 0.000 0.760 62 G HN 2.585 nan 8.290 nan 0.000 0.550 63 G N -0.201 108.559 108.800 -0.066 0.000 2.384 63 G HA2 -0.054 3.911 3.960 0.009 0.000 0.668 63 G HA3 -0.054 3.911 3.960 0.009 0.000 0.668 63 G C -1.496 173.220 174.900 -0.308 0.000 1.280 63 G CA -0.902 44.074 45.100 -0.206 0.000 0.992 63 G HN 0.256 nan 8.290 nan 0.000 0.512 64 N N -0.207 118.161 118.700 -0.554 0.000 2.346 64 N HA 0.618 5.363 4.740 0.009 0.000 0.289 64 N C -1.621 173.586 175.510 -0.505 0.000 1.027 64 N CA -0.251 52.568 53.050 -0.386 0.000 0.864 64 N CB 1.767 40.111 38.487 -0.238 0.000 1.370 64 N HN 0.462 nan 8.380 nan 0.000 0.481 65 Y N -0.057 120.229 120.300 -0.023 0.000 2.425 65 Y HA 0.276 4.831 4.550 0.008 0.000 0.344 65 Y C 0.343 176.233 175.900 -0.018 0.000 0.969 65 Y CA -0.918 57.184 58.100 0.004 0.000 1.052 65 Y CB 1.671 40.147 38.460 0.027 0.000 1.215 65 Y HN 0.293 nan 8.280 nan 0.000 0.451 66 D N 1.810 122.316 120.400 0.177 0.000 2.341 66 D HA 0.201 4.846 4.640 0.009 0.000 0.245 66 D C -0.564 175.853 176.300 0.196 0.000 1.106 66 D CA 0.021 54.123 54.000 0.168 0.000 0.905 66 D CB 2.116 43.017 40.800 0.167 0.000 1.202 66 D HN 0.191 nan 8.370 nan 0.000 0.426 67 V N 3.335 123.326 119.914 0.129 0.000 2.432 67 V HA 0.025 4.150 4.120 0.009 0.000 0.271 67 V C 1.492 177.627 176.094 0.068 0.000 1.046 67 V CA 0.001 62.346 62.300 0.075 0.000 0.945 67 V CB 1.387 33.265 31.823 0.091 0.000 0.992 67 V HN 0.522 nan 8.190 nan 0.000 0.471 68 K N 3.495 123.846 120.400 -0.082 0.000 2.020 68 K HA 0.029 4.354 4.320 0.009 0.000 0.206 68 K C 0.508 177.094 176.600 -0.023 0.000 1.038 68 K CA 1.230 57.414 56.287 -0.172 0.000 0.947 68 K CB 0.307 32.517 32.500 -0.484 0.000 0.744 68 K HN 0.977 nan 8.250 nan 0.000 0.442 69 D N -1.086 119.323 120.400 0.015 0.000 2.583 69 D HA 0.250 4.895 4.640 0.009 0.000 0.248 69 D C -0.911 175.439 176.300 0.083 0.000 1.209 69 D CA -0.655 53.383 54.000 0.063 0.000 0.848 69 D CB 1.526 42.366 40.800 0.068 0.000 1.431 69 D HN 0.036 nan 8.370 nan 0.000 0.436 70 I N 0.509 121.122 120.570 0.072 0.000 2.466 70 I HA 0.250 4.426 4.170 0.009 0.000 0.289 70 I C -0.651 175.505 176.117 0.065 0.000 1.026 70 I CA -0.965 60.364 61.300 0.049 0.000 1.078 70 I CB 2.317 40.349 38.000 0.053 0.000 1.249 70 I HN 0.187 nan 8.210 nan 0.000 0.429 71 V N 5.765 125.708 119.914 0.049 0.000 2.328 71 V HA 0.317 4.442 4.120 0.009 0.000 0.278 71 V C 0.193 176.395 176.094 0.179 0.000 1.021 71 V CA -0.732 61.632 62.300 0.107 0.000 0.838 71 V CB 0.972 32.839 31.823 0.072 0.000 0.999 71 V HN 0.668 nan 8.190 nan 0.000 0.447 72 E N 2.427 122.736 120.200 0.181 0.000 2.373 72 E HA 0.225 4.580 4.350 0.009 0.000 0.263 72 E C -1.022 175.735 176.600 0.262 0.000 1.073 72 E CA -0.514 55.998 56.400 0.188 0.000 0.894 72 E CB 1.364 31.125 29.700 0.102 0.000 1.008 72 E HN 0.667 nan 8.360 nan 0.000 0.420 73 Y N 3.954 124.267 120.300 0.023 0.000 2.393 73 Y HA 0.080 4.634 4.550 0.008 0.000 0.338 73 Y C -1.456 174.317 175.900 -0.211 0.000 1.029 73 Y CA -1.769 56.142 58.100 -0.315 0.000 1.239 73 Y CB 0.918 39.166 38.460 -0.353 0.000 1.170 73 Y HN 0.424 nan 8.280 nan 0.000 0.515 74 P HA -0.017 nan 4.420 nan 0.000 0.226 74 P C 0.648 177.713 177.300 -0.392 0.000 1.153 74 P CA 0.822 63.665 63.100 -0.429 0.000 0.777 74 P CB 0.261 31.714 31.700 -0.411 0.000 0.794 75 G N 1.379 109.814 108.800 -0.608 0.000 2.494 75 G HA2 0.143 4.108 3.960 0.009 0.000 0.270 75 G HA3 0.143 4.108 3.960 0.009 0.000 0.270 75 G C 0.885 175.811 174.900 0.043 0.000 1.423 75 G CA -0.160 44.834 45.100 -0.177 0.000 1.055 75 G HN 0.200 nan 8.290 nan 0.000 0.536 76 K N -0.692 119.760 120.400 0.086 0.000 2.400 76 K HA 0.174 4.499 4.320 0.009 0.000 0.194 76 K C 0.092 176.714 176.600 0.037 0.000 1.033 76 K CA 0.246 56.560 56.287 0.044 0.000 1.021 76 K CB 0.225 32.735 32.500 0.016 0.000 0.808 76 K HN 0.246 nan 8.250 nan 0.000 0.505 77 E N 2.325 122.575 120.200 0.083 0.000 2.344 77 E HA -0.012 4.343 4.350 0.009 0.000 0.270 77 E C -0.793 175.791 176.600 -0.027 0.000 1.021 77 E CA -0.044 56.334 56.400 -0.035 0.000 0.887 77 E CB 0.837 30.473 29.700 -0.106 0.000 0.997 77 E HN 0.083 nan 8.360 nan 0.000 0.429 78 D N 3.320 123.644 120.400 -0.127 0.000 2.545 78 D HA 0.126 4.771 4.640 0.009 0.000 0.227 78 D C -1.444 174.889 176.300 0.055 0.000 1.150 78 D CA -0.082 53.907 54.000 -0.019 0.000 1.046 78 D CB -0.379 40.406 40.800 -0.025 0.000 1.098 78 D HN 0.148 nan 8.370 nan 0.000 0.502 79 L N 1.950 123.222 121.223 0.080 0.000 2.470 79 L HA 0.731 5.077 4.340 0.009 0.000 0.268 79 L C -1.646 175.311 176.870 0.145 0.000 0.964 79 L CA -0.502 54.404 54.840 0.110 0.000 0.839 79 L CB 1.898 43.988 42.059 0.052 0.000 1.276 79 L HN 0.153 nan 8.230 nan 0.000 0.403 80 A N 5.000 127.893 122.820 0.120 0.000 2.414 80 A HA 0.832 5.158 4.320 0.009 0.000 0.306 80 A C -1.343 176.287 177.584 0.077 0.000 1.054 80 A CA -0.449 51.655 52.037 0.111 0.000 0.724 80 A CB 1.206 20.232 19.000 0.044 0.000 1.267 80 A HN 0.594 nan 8.150 nan 0.000 0.418 81 I N 1.629 122.229 120.570 0.050 0.000 2.331 81 I HA 0.410 4.586 4.170 0.009 0.000 0.292 81 I C -0.410 175.597 176.117 -0.183 0.000 0.998 81 I CA -0.176 61.067 61.300 -0.095 0.000 1.267 81 I CB 1.856 39.738 38.000 -0.197 0.000 1.386 81 I HN 0.325 nan 8.210 nan 0.000 0.476 82 V N 6.351 126.156 119.914 -0.182 0.000 2.417 82 V HA 0.348 4.473 4.120 0.009 0.000 0.291 82 V C -0.529 175.394 176.094 -0.285 0.000 1.024 82 V CA -0.725 61.494 62.300 -0.135 0.000 0.861 82 V CB 1.171 33.056 31.823 0.103 0.000 0.985 82 V HN 0.617 nan 8.190 nan 0.000 0.436 83 H N 2.384 121.410 119.070 -0.072 0.000 2.458 83 H HA 0.677 5.238 4.556 0.008 0.000 0.330 83 H C -0.071 175.122 175.328 -0.225 0.000 1.111 83 H CA -0.640 55.311 56.048 -0.162 0.000 1.245 83 H CB 1.861 31.528 29.762 -0.158 0.000 1.456 83 H HN 0.627 nan 8.280 nan 0.000 0.488 84 V N -0.231 119.551 119.914 -0.221 0.000 2.994 84 V HA 0.345 4.470 4.120 0.009 0.000 0.318 84 V C 0.248 176.158 176.094 -0.308 0.000 1.085 84 V CA -1.125 60.999 62.300 -0.293 0.000 0.998 84 V CB 1.757 33.300 31.823 -0.468 0.000 1.063 84 V HN 0.761 nan 8.190 nan 0.000 0.447 85 H N 0.854 119.882 119.070 -0.070 0.000 2.732 85 H HA 0.222 4.783 4.556 0.007 0.000 0.351 85 H C 0.767 176.107 175.328 0.020 0.000 1.090 85 H CA 0.576 56.617 56.048 -0.012 0.000 1.431 85 H CB 1.675 31.459 29.762 0.037 0.000 1.447 85 H HN 0.864 nan 8.280 nan 0.000 0.582 86 E N 1.441 121.736 120.200 0.159 0.000 2.072 86 E HA -0.062 4.293 4.350 0.009 0.000 0.191 86 E C -0.052 176.743 176.600 0.325 0.000 0.985 86 E CA 0.891 57.399 56.400 0.180 0.000 0.801 86 E CB 0.305 30.090 29.700 0.143 0.000 0.750 86 E HN 0.494 nan 8.360 nan 0.000 0.452 87 T N 1.191 115.907 114.554 0.271 0.000 2.817 87 T HA 0.174 4.529 4.350 0.009 0.000 0.293 87 T C 0.178 174.999 174.700 0.202 0.000 0.964 87 T CA -0.513 61.722 62.100 0.224 0.000 1.085 87 T CB 1.523 70.457 68.868 0.110 0.000 0.921 87 T HN 0.107 nan 8.240 nan 0.000 0.502 88 S N 2.045 117.788 115.700 0.071 0.000 2.641 88 S HA 0.135 4.611 4.470 0.009 0.000 0.261 88 S C 1.826 176.327 174.600 -0.165 0.000 1.257 88 S CA 0.033 58.057 58.200 -0.294 0.000 0.983 88 S CB 0.316 63.136 63.200 -0.634 0.000 0.990 88 S HN 0.792 nan 8.310 nan 0.000 0.572 89 T N -1.472 112.957 114.554 -0.208 0.000 2.951 89 T HA 0.023 4.378 4.350 0.009 0.000 0.268 89 T C 1.066 175.703 174.700 -0.105 0.000 1.073 89 T CA 1.223 63.245 62.100 -0.129 0.000 1.134 89 T CB -0.621 68.172 68.868 -0.125 0.000 0.884 89 T HN 0.706 nan 8.240 nan 0.000 0.479 90 E N 1.056 121.181 120.200 -0.126 0.000 2.442 90 E HA 0.406 4.761 4.350 0.009 0.000 0.195 90 E C 1.555 178.121 176.600 -0.056 0.000 1.030 90 E CA 0.504 56.853 56.400 -0.085 0.000 0.869 90 E CB -0.066 29.580 29.700 -0.090 0.000 0.857 90 E HN 0.625 nan 8.360 nan 0.000 0.505 91 G N 0.026 108.794 108.800 -0.054 0.000 2.168 91 G HA2 -0.179 3.786 3.960 0.009 0.000 0.197 91 G HA3 -0.179 3.786 3.960 0.009 0.000 0.197 91 G C -0.175 174.736 174.900 0.019 0.000 0.997 91 G CA -0.532 44.561 45.100 -0.012 0.000 0.658 91 G HN 0.054 nan 8.290 nan 0.000 0.513 92 L N 1.486 122.716 121.223 0.011 0.000 2.397 92 L HA 0.359 4.704 4.340 0.009 0.000 0.271 92 L C 0.820 177.815 176.870 0.208 0.000 1.148 92 L CA -0.380 54.509 54.840 0.083 0.000 0.825 92 L CB 0.808 42.908 42.059 0.068 0.000 1.117 92 L HN 0.337 nan 8.230 nan 0.000 0.456 93 N N 1.467 120.289 118.700 0.203 0.000 2.514 93 N HA -0.031 4.714 4.740 0.009 0.000 0.277 93 N C 0.797 176.493 175.510 0.311 0.000 1.126 93 N CA -0.135 53.065 53.050 0.250 0.000 0.978 93 N CB 0.914 39.490 38.487 0.148 0.000 1.106 93 N HN 0.506 nan 8.380 nan 0.000 0.461 94 F N 4.523 124.553 119.950 0.132 0.000 2.102 94 F HA -0.093 4.440 4.527 0.010 0.000 0.298 94 F C 1.479 177.249 175.800 -0.049 0.000 1.105 94 F CA 1.534 59.432 58.000 -0.170 0.000 1.239 94 F CB 0.109 38.859 39.000 -0.416 0.000 0.991 94 F HN 0.614 nan 8.300 nan 0.000 0.474 95 N N -0.365 118.390 118.700 0.092 0.000 2.467 95 N HA -0.037 4.709 4.740 0.009 0.000 0.184 95 N C 1.062 176.520 175.510 -0.088 0.000 1.106 95 N CA 0.380 53.447 53.050 0.027 0.000 0.892 95 N CB 0.009 38.620 38.487 0.207 0.000 0.969 95 N HN 0.281 nan 8.380 nan 0.000 0.454 96 K N -0.206 120.166 120.400 -0.047 0.000 2.379 96 K HA 0.194 4.519 4.320 0.009 0.000 0.194 96 K C 0.630 177.189 176.600 -0.069 0.000 1.031 96 K CA 0.286 56.542 56.287 -0.051 0.000 1.037 96 K CB 0.432 32.934 32.500 0.003 0.000 0.824 96 K HN 0.169 nan 8.250 nan 0.000 0.516 97 N N 0.499 119.145 118.700 -0.090 0.000 2.197 97 N HA 0.017 4.762 4.740 0.009 0.000 0.201 97 N C 0.076 175.546 175.510 -0.066 0.000 1.148 97 N CA 0.260 53.299 53.050 -0.018 0.000 0.883 97 N CB 1.264 39.806 38.487 0.092 0.000 1.012 97 N HN -0.020 nan 8.380 nan 0.000 0.507 98 V N -0.898 118.845 119.914 -0.285 0.000 3.177 98 V HA 0.765 4.890 4.120 0.009 0.000 0.319 98 V C 0.291 176.192 176.094 -0.323 0.000 1.125 98 V CA -0.780 61.339 62.300 -0.303 0.000 1.029 98 V CB 1.576 33.089 31.823 -0.516 0.000 1.119 98 V HN 0.097 nan 8.190 nan 0.000 0.452 99 S N 0.134 115.675 115.700 -0.265 0.000 2.607 99 S HA 0.689 5.165 4.470 0.009 0.000 0.303 99 S C -1.032 173.477 174.600 -0.153 0.000 1.086 99 S CA -0.750 57.258 58.200 -0.320 0.000 0.995 99 S CB 1.311 64.374 63.200 -0.229 0.000 1.084 99 S HN 0.726 nan 8.310 nan 0.000 0.507 100 Y N 0.823 121.072 120.300 -0.085 0.000 2.367 100 Y HA 0.372 4.927 4.550 0.009 0.000 0.342 100 Y C 1.283 177.117 175.900 -0.111 0.000 0.979 100 Y CA -0.940 57.111 58.100 -0.080 0.000 1.161 100 Y CB 1.242 39.667 38.460 -0.058 0.000 1.155 100 Y HN 0.679 nan 8.280 nan 0.000 0.503 101 T N 3.079 117.643 114.554 0.016 0.000 2.919 101 T HA 0.360 4.715 4.350 0.009 0.000 0.302 101 T C 0.103 174.694 174.700 -0.182 0.000 1.031 101 T CA -0.640 61.408 62.100 -0.087 0.000 1.127 101 T CB 0.119 68.926 68.868 -0.101 0.000 0.952 101 T HN 0.751 nan 8.240 nan 0.000 0.540 102 K N 3.974 124.293 120.400 -0.136 0.000 2.144 102 K HA 0.545 4.870 4.320 0.009 0.000 0.270 102 K C -0.293 176.210 176.600 -0.162 0.000 1.005 102 K CA -0.469 55.741 56.287 -0.129 0.000 0.932 102 K CB 0.218 32.708 32.500 -0.017 0.000 1.021 102 K HN 0.671 nan 8.250 nan 0.000 0.462 103 F N 1.125 121.100 119.950 0.042 0.000 2.429 103 F HA 0.440 4.972 4.527 0.008 0.000 0.348 103 F C 1.416 177.235 175.800 0.031 0.000 1.109 103 F CA -0.144 57.884 58.000 0.047 0.000 1.232 103 F CB 1.390 40.407 39.000 0.028 0.000 1.157 103 F HN 0.722 nan 8.300 nan 0.000 0.564 104 A N 1.913 124.873 122.820 0.234 0.000 2.313 104 A HA 0.086 4.412 4.320 0.009 0.000 0.261 104 A C 1.173 178.824 177.584 0.112 0.000 1.090 104 A CA -0.424 51.690 52.037 0.128 0.000 0.807 104 A CB 0.208 19.260 19.000 0.085 0.000 1.055 104 A HN 0.883 nan 8.150 nan 0.000 0.492 105 D N -0.379 120.068 120.400 0.077 0.000 2.312 105 D HA 0.245 4.890 4.640 0.009 0.000 0.211 105 D C 0.807 177.147 176.300 0.066 0.000 0.964 105 D CA 1.653 55.690 54.000 0.062 0.000 0.877 105 D CB 0.254 41.085 40.800 0.052 0.000 0.924 105 D HN 0.903 nan 8.370 nan 0.000 0.515 106 G N -0.674 108.176 108.800 0.083 0.000 2.369 106 G HA2 0.393 4.358 3.960 0.009 0.000 0.307 106 G HA3 0.393 4.358 3.960 0.009 0.000 0.307 106 G C -1.817 173.198 174.900 0.191 0.000 1.327 106 G CA -0.214 44.981 45.100 0.158 0.000 0.963 106 G HN 0.290 nan 8.290 nan 0.000 0.590 107 A N -0.848 122.154 122.820 0.303 0.000 2.539 107 A HA 0.952 5.277 4.320 0.009 0.000 0.296 107 A C -0.405 177.230 177.584 0.085 0.000 1.073 107 A CA -0.303 51.851 52.037 0.194 0.000 0.700 107 A CB 1.889 21.046 19.000 0.263 0.000 1.296 107 A HN 1.306 nan 8.150 nan 0.000 0.405 108 K N -0.308 120.115 120.400 0.037 0.000 2.258 108 K HA 0.679 5.004 4.320 0.009 0.000 0.236 108 K C -0.150 176.442 176.600 -0.013 0.000 1.008 108 K CA -0.602 55.683 56.287 -0.004 0.000 0.869 108 K CB 1.934 34.437 32.500 0.005 0.000 1.171 108 K HN 0.803 nan 8.250 nan 0.000 0.447 109 V N 2.408 122.305 119.914 -0.028 0.000 2.763 109 V HA 0.107 4.233 4.120 0.009 0.000 0.306 109 V C 0.804 176.904 176.094 0.011 0.000 1.059 109 V CA 0.332 62.628 62.300 -0.007 0.000 1.138 109 V CB 0.164 31.981 31.823 -0.009 0.000 0.940 109 V HN 0.922 nan 8.190 nan 0.000 0.489 110 K N 0.411 120.826 120.400 0.025 0.000 3.509 110 K HA -0.142 4.183 4.320 0.009 0.000 0.302 110 K C -0.152 176.460 176.600 0.020 0.000 1.355 110 K CA 1.091 57.393 56.287 0.025 0.000 0.953 110 K CB -1.389 31.123 32.500 0.020 0.000 1.321 110 K HN 0.907 nan 8.250 nan 0.000 0.461 111 D N 1.274 121.686 120.400 0.020 0.000 2.389 111 D HA 0.069 4.714 4.640 0.009 0.000 0.247 111 D C 0.148 176.455 176.300 0.012 0.000 1.128 111 D CA -0.039 53.969 54.000 0.014 0.000 0.884 111 D CB 0.596 41.406 40.800 0.016 0.000 1.194 111 D HN -0.017 nan 8.370 nan 0.000 0.441 112 R N 2.304 122.806 120.500 0.004 0.000 2.347 112 R HA 0.366 4.711 4.340 0.009 0.000 0.304 112 R C 0.071 176.363 176.300 -0.013 0.000 1.072 112 R CA -0.307 55.794 56.100 0.002 0.000 0.980 112 R CB -0.065 30.235 30.300 -0.000 0.000 0.986 112 R HN 0.489 nan 8.270 nan 0.000 0.448 113 I N -1.657 118.902 120.570 -0.019 0.000 3.206 113 I HA 0.612 4.787 4.170 0.009 0.000 0.313 113 I C -0.206 175.891 176.117 -0.034 0.000 1.103 113 I CA -0.885 60.383 61.300 -0.053 0.000 0.985 113 I CB 2.314 40.234 38.000 -0.133 0.000 1.240 113 I HN 0.478 nan 8.210 nan 0.000 0.464 114 S N 1.257 116.934 115.700 -0.040 0.000 2.536 114 S HA 0.860 5.336 4.470 0.009 0.000 0.287 114 S C -1.001 173.577 174.600 -0.038 0.000 1.101 114 S CA -0.701 57.500 58.200 0.002 0.000 0.950 114 S CB 1.693 64.938 63.200 0.074 0.000 1.056 114 S HN 0.628 nan 8.310 nan 0.000 0.481 115 V N 3.093 123.005 119.914 -0.004 0.000 2.448 115 V HA 0.537 4.662 4.120 0.009 0.000 0.295 115 V C -0.675 175.453 176.094 0.057 0.000 1.025 115 V CA -0.580 61.719 62.300 -0.002 0.000 0.859 115 V CB 1.112 32.949 31.823 0.024 0.000 0.988 115 V HN 0.918 nan 8.190 nan 0.000 0.431 116 I N 4.218 124.820 120.570 0.054 0.000 2.410 116 I HA 0.831 5.006 4.170 0.009 0.000 0.286 116 I C 0.601 176.739 176.117 0.036 0.000 1.009 116 I CA 0.026 61.361 61.300 0.059 0.000 1.111 116 I CB 1.766 39.816 38.000 0.084 0.000 1.262 116 I HN 0.806 nan 8.210 nan 0.000 0.443 117 G N 4.286 113.076 108.800 -0.016 0.000 2.677 117 G HA2 0.433 4.398 3.960 0.009 0.000 0.283 117 G HA3 0.433 4.398 3.960 0.009 0.000 0.283 117 G C -1.872 172.907 174.900 -0.200 0.000 1.221 117 G CA -0.290 44.793 45.100 -0.027 0.000 0.851 117 G HN 0.307 nan 8.290 nan 0.000 0.504 118 Y N 1.496 121.931 120.300 0.225 0.000 2.658 118 Y HA 0.407 4.963 4.550 0.010 0.000 0.362 118 Y C -2.268 173.729 175.900 0.162 0.000 1.017 118 Y CA -1.851 56.395 58.100 0.243 0.000 1.134 118 Y CB 1.891 40.523 38.460 0.286 0.000 1.144 118 Y HN 0.142 nan 8.280 nan 0.000 0.655 119 P HA 0.182 nan 4.420 nan 0.000 0.286 119 P C 0.495 177.807 177.300 0.020 0.000 1.321 119 P CA 0.135 63.279 63.100 0.074 0.000 0.790 119 P CB 1.693 33.383 31.700 -0.016 0.000 0.897 120 K N 2.326 122.737 120.400 0.018 0.000 3.578 120 K HA -0.225 4.100 4.320 0.009 0.000 0.270 120 K C 1.494 178.044 176.600 -0.084 0.000 1.003 120 K CA 1.870 58.148 56.287 -0.015 0.000 1.128 120 K CB -2.343 30.136 32.500 -0.035 0.000 1.341 120 K HN 0.909 nan 8.250 nan 0.000 0.499 121 G N -0.227 108.504 108.800 -0.114 0.000 4.608 121 G HA2 -0.412 3.553 3.960 0.009 0.000 0.352 121 G HA3 -0.412 3.553 3.960 0.009 0.000 0.352 121 G C 1.234 175.465 174.900 -1.115 0.000 1.395 121 G CA 2.254 47.025 45.100 -0.548 0.000 1.148 121 G HN 1.799 nan 8.290 nan 0.000 0.804 122 A N -0.332 122.130 122.820 -0.597 0.000 2.067 122 A HA 0.228 4.554 4.320 0.009 0.000 0.217 122 A C 2.267 179.740 177.584 -0.184 0.000 1.156 122 A CA 2.061 53.894 52.037 -0.340 0.000 0.683 122 A CB -0.254 nan 19.000 nan 0.000 0.808 122 A HN 0.684 nan 8.150 nan 0.000 0.455 123 Q N -0.751 118.958 119.800 -0.151 0.000 2.212 123 Q HA -0.082 4.263 4.340 0.009 0.000 0.199 123 Q C 2.114 178.087 176.000 -0.045 0.000 0.950 123 Q CA 1.745 57.509 55.803 -0.066 0.000 0.863 123 Q CB -0.073 28.642 28.738 -0.039 0.000 0.944 123 Q HN 0.855 nan 8.270 nan 0.000 0.465 124 T N -2.521 111.992 114.554 -0.068 0.000 3.042 124 T HA 0.099 4.455 4.350 0.009 0.000 0.245 124 T C 0.390 175.116 174.700 0.042 0.000 1.029 124 T CA 0.003 62.121 62.100 0.029 0.000 1.120 124 T CB 0.295 69.246 68.868 0.138 0.000 0.917 124 T HN 0.130 nan 8.240 nan 0.000 0.467 125 K N 0.648 121.012 120.400 -0.060 0.000 6.195 125 K HA -0.166 4.159 4.320 0.009 0.000 0.682 125 K C -1.763 175.024 176.600 0.312 0.000 1.565 125 K CA -0.028 56.319 56.287 0.100 0.000 1.637 125 K CB -1.595 30.966 32.500 0.103 0.000 1.930 125 K HN 0.642 nan 8.250 nan 0.000 0.344 126 Y N 3.924 124.337 120.300 0.189 0.000 2.594 126 Y HA 0.185 4.740 4.550 0.007 0.000 0.342 126 Y C 0.612 176.802 175.900 0.483 0.000 1.010 126 Y CA -0.581 57.650 58.100 0.217 0.000 1.270 126 Y CB 0.806 39.215 38.460 -0.084 0.000 1.125 126 Y HN 0.127 nan 8.280 nan 0.000 0.513 127 K N 4.178 124.823 120.400 0.408 0.000 2.322 127 K HA 0.248 4.573 4.320 0.009 0.000 0.283 127 K C -0.302 176.391 176.600 0.156 0.000 1.042 127 K CA -0.228 56.187 56.287 0.214 0.000 0.958 127 K CB 1.073 33.624 32.500 0.085 0.000 0.984 127 K HN 0.586 nan 8.250 nan 0.000 0.473 128 M N 3.581 123.086 119.600 -0.157 0.000 2.188 128 M HA 0.328 4.814 4.480 0.009 0.000 0.357 128 M C -1.301 174.688 176.300 -0.518 0.000 1.204 128 M CA -0.289 54.759 55.300 -0.419 0.000 1.095 128 M CB 0.473 32.844 32.600 -0.380 0.000 1.604 128 M HN 0.437 nan 8.290 nan 0.000 0.464 129 F N 1.721 121.551 119.950 -0.200 0.000 2.577 129 F HA 0.435 4.967 4.527 0.008 0.000 0.318 129 F C -0.239 175.516 175.800 -0.074 0.000 1.065 129 F CA -0.681 57.259 58.000 -0.100 0.000 0.929 129 F CB 1.847 40.827 39.000 -0.033 0.000 1.237 129 F HN 0.443 nan 8.300 nan 0.000 0.468 130 E N 1.312 121.610 120.200 0.162 0.000 2.199 130 E HA 0.487 4.842 4.350 0.009 0.000 0.265 130 E C -1.578 175.110 176.600 0.147 0.000 0.882 130 E CA -0.441 56.037 56.400 0.129 0.000 0.759 130 E CB 1.705 31.470 29.700 0.108 0.000 1.148 130 E HN 0.472 nan 8.360 nan 0.000 0.412 131 S N 3.166 118.945 115.700 0.131 0.000 2.519 131 S HA 0.423 4.898 4.470 0.009 0.000 0.309 131 S C -0.708 173.953 174.600 0.101 0.000 1.100 131 S CA -0.578 57.700 58.200 0.129 0.000 1.059 131 S CB 1.113 64.410 63.200 0.162 0.000 1.008 131 S HN 0.577 nan 8.310 nan 0.000 0.478 132 T N 1.955 116.562 114.554 0.088 0.000 2.902 132 T HA 0.891 5.246 4.350 0.009 0.000 0.283 132 T C 0.488 175.232 174.700 0.073 0.000 1.009 132 T CA -0.262 61.878 62.100 0.067 0.000 1.051 132 T CB 1.400 70.301 68.868 0.055 0.000 0.999 132 T HN 0.902 nan 8.240 nan 0.000 0.474 133 G N 0.839 109.676 108.800 0.062 0.000 2.570 133 G HA2 0.633 4.598 3.960 0.009 0.000 0.310 133 G HA3 0.633 4.598 3.960 0.009 0.000 0.310 133 G C -1.349 173.590 174.900 0.065 0.000 1.266 133 G CA -0.820 44.328 45.100 0.080 0.000 0.825 133 G HN 0.912 nan 8.290 nan 0.000 0.483 134 T N 0.512 115.119 114.554 0.089 0.000 2.886 134 T HA 0.544 4.900 4.350 0.009 0.000 0.292 134 T C -0.161 174.609 174.700 0.116 0.000 1.012 134 T CA -0.330 61.815 62.100 0.075 0.000 0.982 134 T CB 1.820 70.722 68.868 0.057 0.000 1.018 134 T HN 0.493 nan 8.240 nan 0.000 0.451 135 I N 2.961 123.589 120.570 0.097 0.000 2.533 135 I HA 0.119 4.294 4.170 0.009 0.000 0.284 135 I C 0.909 177.085 176.117 0.100 0.000 1.109 135 I CA 0.047 61.421 61.300 0.122 0.000 1.412 135 I CB 0.429 38.474 38.000 0.076 0.000 1.396 135 I HN 0.768 nan 8.210 nan 0.000 0.543 136 N N 2.971 121.746 118.700 0.125 0.000 2.348 136 N HA 0.058 4.803 4.740 0.009 0.000 0.183 136 N C -0.299 175.321 175.510 0.183 0.000 1.094 136 N CA -0.097 53.028 53.050 0.125 0.000 0.885 136 N CB 0.388 38.943 38.487 0.115 0.000 1.065 136 N HN 0.542 nan 8.380 nan 0.000 0.472 137 H N -0.216 118.890 119.070 0.059 0.000 3.026 137 H HA 0.489 5.051 4.556 0.009 0.000 0.352 137 H C -1.831 173.509 175.328 0.021 0.000 1.090 137 H CA -0.571 55.519 56.048 0.071 0.000 1.268 137 H CB 1.069 30.928 29.762 0.161 0.000 1.816 137 H HN -0.143 nan 8.280 nan 0.000 0.518 138 I N 3.830 124.145 120.570 -0.426 0.000 2.468 138 I HA 0.311 4.486 4.170 0.009 0.000 0.285 138 I C -0.695 175.180 176.117 -0.403 0.000 1.039 138 I CA -0.426 60.650 61.300 -0.373 0.000 1.074 138 I CB 1.896 39.625 38.000 -0.451 0.000 1.228 138 I HN 0.490 nan 8.210 nan 0.000 0.436 139 S N 4.589 120.229 115.700 -0.100 0.000 2.746 139 S HA 0.690 5.165 4.470 0.009 0.000 0.273 139 S C 0.367 175.032 174.600 0.108 0.000 1.172 139 S CA 0.326 58.537 58.200 0.019 0.000 1.116 139 S CB 0.741 64.063 63.200 0.204 0.000 1.057 139 S HN 1.116 nan 8.310 nan 0.000 0.483 140 G N 4.122 112.947 108.800 0.043 0.000 2.601 140 G HA2 -0.377 3.588 3.960 0.009 0.000 0.306 140 G HA3 -0.377 3.588 3.960 0.009 0.000 0.306 140 G C 0.945 175.959 174.900 0.190 0.000 1.172 140 G CA 1.250 46.412 45.100 0.103 0.000 0.966 140 G HN 1.661 nan 8.290 nan 0.000 0.542 141 T N -1.863 112.823 114.554 0.219 0.000 3.069 141 T HA 0.550 4.905 4.350 0.009 0.000 0.252 141 T C 0.469 175.352 174.700 0.304 0.000 1.053 141 T CA 0.853 63.114 62.100 0.267 0.000 0.964 141 T CB 0.151 69.113 68.868 0.158 0.000 1.005 141 T HN 0.909 nan 8.240 nan 0.000 0.532 142 F N 3.632 123.669 119.950 0.147 0.000 2.408 142 F HA 0.687 5.219 4.527 0.008 0.000 0.344 142 F C -0.379 175.542 175.800 0.202 0.000 1.112 142 F CA -1.654 56.459 58.000 0.188 0.000 1.096 142 F CB 1.273 40.364 39.000 0.153 0.000 1.129 142 F HN 0.173 nan 8.300 nan 0.000 0.486 143 M N 4.119 123.425 119.600 -0.490 0.000 2.550 143 M HA 0.562 5.048 4.480 0.009 0.000 0.292 143 M C -1.839 174.171 176.300 -0.483 0.000 1.221 143 M CA -0.776 54.324 55.300 -0.332 0.000 0.873 143 M CB 2.374 34.992 32.600 0.029 0.000 1.727 143 M HN 0.631 nan 8.290 nan 0.000 0.459 144 E N 2.470 122.593 120.200 -0.129 0.000 2.222 144 E HA 0.725 5.080 4.350 0.009 0.000 0.267 144 E C -2.066 174.569 176.600 0.058 0.000 0.884 144 E CA -0.706 55.648 56.400 -0.076 0.000 0.764 144 E CB 1.870 31.656 29.700 0.144 0.000 1.169 144 E HN 0.658 nan 8.360 nan 0.000 0.413 145 F N 1.138 121.042 119.950 -0.078 0.000 2.613 145 F HA 0.432 4.963 4.527 0.008 0.000 0.310 145 F C -0.249 175.498 175.800 -0.088 0.000 1.085 145 F CA -1.082 56.882 58.000 -0.060 0.000 0.945 145 F CB 1.027 39.996 39.000 -0.050 0.000 1.298 145 F HN 0.235 nan 8.300 nan 0.000 0.455 146 D N 0.389 120.866 120.400 0.129 0.000 2.424 146 D HA 0.345 4.991 4.640 0.009 0.000 0.220 146 D C 0.315 176.669 176.300 0.090 0.000 1.150 146 D CA -0.175 53.843 54.000 0.029 0.000 0.831 146 D CB 0.129 40.947 40.800 0.029 0.000 0.981 146 D HN 0.789 nan 8.370 nan 0.000 0.500 147 A N 0.516 123.458 122.820 0.204 0.000 2.477 147 A HA 0.250 4.575 4.320 0.009 0.000 0.246 147 A C -0.343 177.333 177.584 0.152 0.000 1.078 147 A CA -0.505 51.649 52.037 0.195 0.000 0.770 147 A CB -0.200 18.935 19.000 0.225 0.000 1.011 147 A HN 0.397 nan 8.150 nan 0.000 0.494 148 Y N 1.815 122.129 120.300 0.024 0.000 2.610 148 Y HA 0.296 4.852 4.550 0.010 0.000 0.332 148 Y C 0.461 176.356 175.900 -0.010 0.000 1.201 148 Y CA 1.198 59.289 58.100 -0.015 0.000 1.465 148 Y CB 0.230 38.672 38.460 -0.029 0.000 1.283 148 Y HN 0.922 nan 8.280 nan 0.000 0.563 149 A N 6.261 128.727 122.820 -0.589 0.000 2.520 149 A HA 0.604 4.930 4.320 0.009 0.000 0.298 149 A C -1.432 175.840 177.584 -0.521 0.000 1.051 149 A CA -0.883 50.922 52.037 -0.387 0.000 0.690 149 A CB 1.679 20.567 19.000 -0.187 0.000 1.281 149 A HN 0.768 nan 8.150 nan 0.000 0.402 150 Q N 0.869 120.490 119.800 -0.298 0.000 2.433 150 Q HA 0.506 4.851 4.340 0.009 0.000 0.279 150 Q C -2.671 173.275 176.000 -0.089 0.000 1.105 150 Q CA -2.212 53.464 55.803 -0.212 0.000 0.815 150 Q CB 2.172 30.813 28.738 -0.162 0.000 1.403 150 Q HN 0.455 nan 8.270 nan 0.000 0.435 151 P HA -0.079 nan 4.420 nan 0.000 0.261 151 P C 0.388 177.714 177.300 0.042 0.000 1.173 151 P CA 1.486 64.586 63.100 0.001 0.000 0.760 151 P CB 0.241 31.941 31.700 -0.001 0.000 0.783 152 G N 3.269 112.124 108.800 0.091 0.000 2.231 152 G HA2 -0.220 3.745 3.960 0.009 0.000 0.206 152 G HA3 -0.220 3.745 3.960 0.009 0.000 0.206 152 G C 1.027 176.035 174.900 0.179 0.000 0.996 152 G CA -0.309 44.880 45.100 0.149 0.000 0.645 152 G HN 0.492 nan 8.290 nan 0.000 0.498 153 N N 1.053 119.826 118.700 0.121 0.000 2.383 153 N HA 0.180 4.925 4.740 0.009 0.000 0.192 153 N C 0.573 176.164 175.510 0.134 0.000 1.141 153 N CA 0.495 53.619 53.050 0.125 0.000 0.851 153 N CB 0.237 38.765 38.487 0.068 0.000 0.976 153 N HN 0.320 nan 8.380 nan 0.000 0.465 154 S N -0.303 115.482 115.700 0.141 0.000 2.466 154 S HA 0.320 4.795 4.470 0.009 0.000 0.286 154 S C 1.230 175.896 174.600 0.110 0.000 1.221 154 S CA 0.432 58.724 58.200 0.153 0.000 1.091 154 S CB 0.201 63.531 63.200 0.217 0.000 0.956 154 S HN 0.565 nan 8.310 nan 0.000 0.501 155 G N 3.172 112.049 108.800 0.129 0.000 2.159 155 G HA2 -0.222 3.743 3.960 0.009 0.000 0.227 155 G HA3 -0.222 3.743 3.960 0.009 0.000 0.227 155 G C 0.144 175.129 174.900 0.142 0.000 0.986 155 G CA -0.135 45.028 45.100 0.105 0.000 0.651 155 G HN 0.668 nan 8.290 nan 0.000 0.523 156 S N 2.938 118.727 115.700 0.149 0.000 2.549 156 S HA 0.459 4.935 4.470 0.009 0.000 0.283 156 S C -1.698 172.954 174.600 0.088 0.000 1.320 156 S CA -0.459 57.823 58.200 0.136 0.000 1.058 156 S CB 1.249 64.524 63.200 0.125 0.000 0.882 156 S HN 0.364 nan 8.310 nan 0.000 0.498 157 P HA 0.033 nan 4.420 nan 0.000 0.263 157 P C -0.863 176.407 177.300 -0.050 0.000 1.195 157 P CA -0.051 63.062 63.100 0.022 0.000 0.762 157 P CB 0.210 31.932 31.700 0.037 0.000 0.799 158 V N 5.784 125.618 119.914 -0.133 0.000 2.348 158 V HA 0.248 4.373 4.120 0.009 0.000 0.270 158 V C 0.645 176.653 176.094 -0.144 0.000 1.037 158 V CA -0.284 61.878 62.300 -0.231 0.000 0.872 158 V CB 0.447 32.006 31.823 -0.439 0.000 1.002 158 V HN 0.353 nan 8.190 nan 0.000 0.464 159 L N 5.438 126.608 121.223 -0.088 0.000 2.330 159 L HA 0.595 4.941 4.340 0.009 0.000 0.271 159 L C 0.756 177.610 176.870 -0.027 0.000 1.013 159 L CA -0.595 54.231 54.840 -0.023 0.000 0.816 159 L CB 1.588 43.676 42.059 0.048 0.000 1.287 159 L HN 0.740 nan 8.230 nan 0.000 0.435 160 N N -0.398 118.290 118.700 -0.020 0.000 2.381 160 N HA 0.080 4.825 4.740 0.009 0.000 0.289 160 N C 0.737 176.198 175.510 -0.082 0.000 1.288 160 N CA -0.126 52.901 53.050 -0.037 0.000 0.960 160 N CB 0.468 38.941 38.487 -0.024 0.000 1.116 160 N HN 0.642 nan 8.380 nan 0.000 0.557 161 S N -1.335 114.300 115.700 -0.108 0.000 2.489 161 S HA -0.088 4.387 4.470 0.009 0.000 0.228 161 S C 1.032 175.439 174.600 -0.321 0.000 0.995 161 S CA 0.505 58.598 58.200 -0.178 0.000 0.934 161 S CB -0.492 62.644 63.200 -0.108 0.000 0.771 161 S HN 0.722 nan 8.310 nan 0.000 0.522 162 K N 0.192 120.444 120.400 -0.247 0.000 2.498 162 K HA 0.342 4.667 4.320 0.009 0.000 0.207 162 K C -0.633 175.868 176.600 -0.165 0.000 1.033 162 K CA -0.546 55.587 56.287 -0.257 0.000 1.138 162 K CB -0.658 31.773 32.500 -0.115 0.000 0.860 162 K HN 0.402 nan 8.250 nan 0.000 0.490 163 H N 0.332 119.364 119.070 -0.064 0.000 2.839 163 H HA -0.141 4.420 4.556 0.009 0.000 0.298 163 H C -1.026 174.256 175.328 -0.077 0.000 1.224 163 H CA 0.434 56.427 56.048 -0.091 0.000 1.144 163 H CB -1.284 28.394 29.762 -0.141 0.000 1.372 163 H HN 0.540 nan 8.280 nan 0.000 0.408 164 E N 0.635 120.857 120.200 0.038 0.000 2.242 164 E HA 0.364 4.719 4.350 0.009 0.000 0.275 164 E C -0.219 176.395 176.600 0.024 0.000 1.002 164 E CA -1.183 55.230 56.400 0.023 0.000 0.841 164 E CB 1.838 31.557 29.700 0.033 0.000 1.109 164 E HN 0.036 nan 8.360 nan 0.000 0.394 165 L N 3.437 124.675 121.223 0.024 0.000 2.313 165 L HA 0.161 4.506 4.340 0.009 0.000 0.282 165 L C 0.127 177.065 176.870 0.114 0.000 1.092 165 L CA 0.771 55.642 54.840 0.051 0.000 0.831 165 L CB 0.241 42.323 42.059 0.038 0.000 1.159 165 L HN 0.686 nan 8.230 nan 0.000 0.442 166 I N 3.465 124.025 120.570 -0.017 0.000 2.556 166 I HA 0.325 4.500 4.170 0.009 0.000 0.251 166 I C 1.212 177.106 176.117 -0.371 0.000 1.105 166 I CA 0.730 61.971 61.300 -0.098 0.000 1.436 166 I CB -0.141 37.819 38.000 -0.066 0.000 1.139 166 I HN 0.757 nan 8.210 nan 0.000 0.438 167 G N 0.833 109.329 108.800 -0.507 0.000 2.435 167 G HA2 0.511 4.476 3.960 0.009 0.000 0.296 167 G HA3 0.511 4.476 3.960 0.009 0.000 0.296 167 G C -1.729 172.856 174.900 -0.525 0.000 1.240 167 G CA -0.524 43.932 45.100 -1.073 0.000 0.872 167 G HN 0.126 nan 8.290 nan 0.000 0.480 168 I N -1.719 118.639 120.570 -0.354 0.000 2.730 168 I HA 0.769 4.944 4.170 0.009 0.000 0.298 168 I C -0.463 175.743 176.117 0.149 0.000 1.089 168 I CA -1.184 60.098 61.300 -0.030 0.000 1.041 168 I CB 2.306 40.358 38.000 0.086 0.000 1.235 168 I HN 0.610 nan 8.210 nan 0.000 0.423 169 L N 4.453 125.806 121.223 0.216 0.000 2.456 169 L HA 0.149 4.495 4.340 0.009 0.000 0.272 169 L C 0.163 177.213 176.870 0.299 0.000 1.189 169 L CA 0.289 55.312 54.840 0.306 0.000 0.846 169 L CB 0.618 42.842 42.059 0.274 0.000 1.111 169 L HN 0.878 nan 8.230 nan 0.000 0.475 170 Y N 2.875 123.283 120.300 0.180 0.000 2.494 170 Y HA 0.742 5.296 4.550 0.007 0.000 0.271 170 Y C -0.003 176.013 175.900 0.193 0.000 1.113 170 Y CA 0.052 58.270 58.100 0.197 0.000 1.240 170 Y CB 0.073 38.650 38.460 0.195 0.000 1.268 170 Y HN 0.502 nan 8.280 nan 0.000 0.510 171 A N 0.399 122.928 122.820 -0.486 0.000 2.609 171 A HA 0.850 5.175 4.320 0.009 0.000 0.291 171 A C -0.566 176.841 177.584 -0.295 0.000 1.096 171 A CA -0.421 51.437 52.037 -0.299 0.000 0.684 171 A CB 1.036 19.868 19.000 -0.280 0.000 1.282 171 A HN 0.720 nan 8.150 nan 0.000 0.412 172 G N -0.505 108.166 108.800 -0.214 0.000 2.766 172 G HA2 0.678 4.643 3.960 0.009 0.000 0.288 172 G HA3 0.678 4.643 3.960 0.009 0.000 0.288 172 G C -0.427 174.352 174.900 -0.202 0.000 1.408 172 G CA 0.205 45.068 45.100 -0.395 0.000 0.852 172 G HN 1.665 nan 8.290 nan 0.000 0.487 173 S N -1.107 114.430 115.700 -0.272 0.000 2.541 173 S HA 0.778 5.254 4.470 0.009 0.000 0.283 173 S C 0.505 175.042 174.600 -0.105 0.000 1.196 173 S CA 0.249 58.391 58.200 -0.097 0.000 1.062 173 S CB 1.117 64.273 63.200 -0.074 0.000 1.009 173 S HN 2.596 nan 8.310 nan 0.000 0.502 174 G N 0.867 109.633 108.800 -0.056 0.000 2.733 174 G HA2 0.256 4.221 3.960 0.009 0.000 0.686 174 G HA3 0.256 4.221 3.960 0.009 0.000 0.686 174 G C 0.292 175.156 174.900 -0.061 0.000 1.373 174 G CA -0.000 45.067 45.100 -0.055 0.000 0.838 174 G HN 1.266 nan 8.290 nan 0.000 0.588 175 K N -1.222 119.150 120.400 -0.046 0.000 2.098 175 K HA 0.481 4.806 4.320 0.009 0.000 0.203 175 K C 2.326 178.897 176.600 -0.049 0.000 1.051 175 K CA 2.428 58.692 56.287 -0.038 0.000 0.957 175 K CB -0.755 31.731 32.500 -0.024 0.000 0.738 175 K HN 1.930 nan 8.250 nan 0.000 0.447 176 D N 0.232 120.600 120.400 -0.054 0.000 2.473 176 D HA 0.192 4.837 4.640 0.009 0.000 0.230 176 D C 0.605 176.851 176.300 -0.090 0.000 1.097 176 D CA 0.585 54.553 54.000 -0.054 0.000 0.861 176 D CB 0.291 41.075 40.800 -0.028 0.000 1.114 176 D HN 0.741 nan 8.370 nan 0.000 0.500 177 E N -1.911 118.219 120.200 -0.118 0.000 2.412 177 E HA 0.558 4.913 4.350 0.009 0.000 0.279 177 E C -1.633 174.820 176.600 -0.243 0.000 0.984 177 E CA -0.866 55.396 56.400 -0.230 0.000 0.788 177 E CB 1.896 31.531 29.700 -0.108 0.000 1.277 177 E HN 0.035 nan 8.360 nan 0.000 0.455 178 S N 0.334 115.795 115.700 -0.399 0.000 2.652 178 S HA 0.183 4.658 4.470 0.009 0.000 0.273 178 S C -0.959 173.464 174.600 -0.295 0.000 1.172 178 S CA -0.522 57.495 58.200 -0.305 0.000 1.009 178 S CB 1.187 64.198 63.200 -0.316 0.000 1.094 178 S HN 0.571 nan 8.310 nan 0.000 0.471 179 E N 2.692 122.803 120.200 -0.148 0.000 2.496 179 E HA 0.195 4.550 4.350 0.009 0.000 0.200 179 E C -0.323 176.189 176.600 -0.146 0.000 1.016 179 E CA -0.118 56.239 56.400 -0.073 0.000 0.962 179 E CB 0.541 30.267 29.700 0.043 0.000 1.071 179 E HN 0.312 nan 8.360 nan 0.000 0.457 180 K N 1.672 121.905 120.400 -0.278 0.000 2.716 180 K HA 0.238 4.563 4.320 0.009 0.000 0.249 180 K C -1.547 174.574 176.600 -0.798 0.000 1.004 180 K CA -0.377 55.669 56.287 -0.401 0.000 0.968 180 K CB 0.653 32.993 32.500 -0.266 0.000 1.214 180 K HN -0.041 nan 8.250 nan 0.000 0.476 181 N N 3.560 121.655 118.700 -1.008 0.000 2.229 181 N HA 0.472 5.217 4.740 0.009 0.000 0.298 181 N C -1.259 173.327 175.510 -1.540 0.000 1.114 181 N CA -0.377 51.891 53.050 -1.304 0.000 0.776 181 N CB 1.529 39.412 38.487 -1.007 0.000 1.501 181 N HN 0.272 nan 8.380 nan 0.000 0.474 182 F N -0.194 119.303 119.950 -0.754 0.000 2.495 182 F HA 0.653 5.184 4.527 0.008 0.000 0.327 182 F C 1.042 176.610 175.800 -0.386 0.000 1.103 182 F CA -0.875 56.752 58.000 -0.620 0.000 0.949 182 F CB 2.216 40.947 39.000 -0.447 0.000 1.142 182 F HN 0.342 nan 8.300 nan 0.000 0.457 183 G N 0.854 109.769 108.800 0.190 0.000 2.533 183 G HA2 0.574 4.539 3.960 0.009 0.000 0.304 183 G HA3 0.574 4.539 3.960 0.009 0.000 0.304 183 G C -1.610 173.543 174.900 0.421 0.000 1.263 183 G CA -0.882 44.503 45.100 0.475 0.000 0.964 183 G HN 0.444 nan 8.290 nan 0.000 0.479 184 V N 1.374 121.467 119.914 0.299 0.000 2.405 184 V HA 0.149 4.274 4.120 0.009 0.000 0.264 184 V C -0.378 175.704 176.094 -0.021 0.000 1.048 184 V CA -0.535 61.831 62.300 0.111 0.000 0.966 184 V CB 0.225 32.092 31.823 0.072 0.000 1.015 184 V HN 0.603 nan 8.190 nan 0.000 0.477 185 Y N 5.697 125.978 120.300 -0.032 0.000 2.393 185 Y HA 0.374 4.929 4.550 0.008 0.000 0.338 185 Y C 0.167 176.113 175.900 0.077 0.000 1.029 185 Y CA -0.620 57.449 58.100 -0.053 0.000 1.239 185 Y CB 0.441 38.908 38.460 0.011 0.000 1.170 185 Y HN 0.578 nan 8.280 nan 0.000 0.515 186 F N 6.519 126.184 119.950 -0.476 0.000 2.494 186 F HA 0.072 4.603 4.527 0.008 0.000 0.351 186 F C 1.054 176.572 175.800 -0.470 0.000 1.205 186 F CA -0.814 56.964 58.000 -0.371 0.000 1.125 186 F CB 0.278 39.130 39.000 -0.247 0.000 1.268 186 F HN 0.521 nan 8.300 nan 0.000 0.593 187 T N 0.956 115.491 114.554 -0.031 0.000 2.813 187 T HA 0.108 4.463 4.350 0.009 0.000 0.297 187 T C -1.736 172.917 174.700 -0.077 0.000 1.036 187 T CA -1.724 60.374 62.100 -0.003 0.000 1.044 187 T CB 1.230 70.147 68.868 0.083 0.000 0.993 187 T HN 0.192 nan 8.240 nan 0.000 0.535 188 P HA -0.124 nan 4.420 nan 0.000 0.217 188 P C 2.130 179.380 177.300 -0.083 0.000 1.151 188 P CA 2.077 65.125 63.100 -0.087 0.000 0.849 188 P CB -0.325 31.355 31.700 -0.035 0.000 0.787 189 Q N -0.263 119.515 119.800 -0.035 0.000 2.119 189 Q HA -0.110 4.235 4.340 0.009 0.000 0.201 189 Q C 2.187 178.175 176.000 -0.019 0.000 0.972 189 Q CA 1.415 57.217 55.803 -0.003 0.000 0.847 189 Q CB -1.705 27.053 28.738 0.033 0.000 0.903 189 Q HN 0.260 nan 8.270 nan 0.000 0.433 190 L N -0.316 120.847 121.223 -0.101 0.000 2.109 190 L HA -0.123 4.222 4.340 0.009 0.000 0.207 190 L C 2.691 179.396 176.870 -0.275 0.000 1.086 190 L CA 1.426 56.144 54.840 -0.204 0.000 0.760 190 L CB -0.214 41.708 42.059 -0.228 0.000 0.910 190 L HN 0.378 nan 8.230 nan 0.000 0.437 191 K N -0.105 120.069 120.400 -0.378 0.000 2.211 191 K HA -0.203 4.122 4.320 0.009 0.000 0.203 191 K C 1.927 178.310 176.600 -0.361 0.000 1.050 191 K CA 1.006 56.927 56.287 -0.610 0.000 0.945 191 K CB 0.024 32.064 32.500 -0.766 0.000 0.732 191 K HN 0.303 nan 8.250 nan 0.000 0.451 192 E N 0.222 120.317 120.200 -0.175 0.000 2.107 192 E HA -0.168 4.188 4.350 0.009 0.000 0.191 192 E C 1.721 178.321 176.600 0.000 0.000 0.982 192 E CA 0.674 57.031 56.400 -0.073 0.000 0.809 192 E CB -0.018 29.671 29.700 -0.017 0.000 0.756 192 E HN 0.208 nan 8.360 nan 0.000 0.459 193 F N 1.085 120.985 119.950 -0.083 0.000 2.146 193 F HA -0.117 4.415 4.527 0.007 0.000 0.298 193 F C 1.834 177.608 175.800 -0.044 0.000 1.096 193 F CA 1.264 59.256 58.000 -0.012 0.000 1.275 193 F CB -0.075 38.986 39.000 0.101 0.000 1.008 193 F HN -0.013 nan 8.300 nan 0.000 0.480 194 I N -0.043 120.468 120.570 -0.098 0.000 2.179 194 I HA -0.294 3.881 4.170 0.009 0.000 0.242 194 I C 2.387 178.419 176.117 -0.141 0.000 1.088 194 I CA 1.523 62.727 61.300 -0.160 0.000 1.357 194 I CB -0.554 37.372 38.000 -0.123 0.000 1.051 194 I HN 0.175 nan 8.210 nan 0.000 0.409 195 Q N 1.165 120.898 119.800 -0.113 0.000 2.119 195 Q HA -0.168 4.177 4.340 0.009 0.000 0.201 195 Q C 1.751 177.697 176.000 -0.090 0.000 0.972 195 Q CA 1.739 57.502 55.803 -0.066 0.000 0.847 195 Q CB -0.266 28.436 28.738 -0.060 0.000 0.903 195 Q HN 0.498 nan 8.270 nan 0.000 0.433 196 N N -0.452 118.171 118.700 -0.129 0.000 2.289 196 N HA -0.077 4.668 4.740 0.009 0.000 0.184 196 N C 0.465 175.882 175.510 -0.154 0.000 1.016 196 N CA 0.739 53.710 53.050 -0.131 0.000 0.872 196 N CB 0.068 38.475 38.487 -0.132 0.000 0.973 196 N HN 0.235 nan 8.380 nan 0.000 0.433 197 N N 0.496 119.073 118.700 -0.205 0.000 2.238 197 N HA 0.173 4.919 4.740 0.009 0.000 0.222 197 N C -0.556 174.980 175.510 0.044 0.000 1.133 197 N CA 0.038 53.015 53.050 -0.121 0.000 0.854 197 N CB 1.059 39.384 38.487 -0.269 0.000 1.041 197 N HN 0.169 nan 8.380 nan 0.000 0.510 198 I N 1.455 122.014 120.570 -0.019 0.000 2.441 198 I HA 0.031 4.206 4.170 0.009 0.000 0.287 198 I C 0.826 176.929 176.117 -0.023 0.000 1.049 198 I CA -0.224 61.073 61.300 -0.006 0.000 1.381 198 I CB 0.947 38.910 38.000 -0.060 0.000 1.409 198 I HN -0.189 nan 8.210 nan 0.000 0.523 199 E N 6.137 126.323 120.200 -0.025 0.000 2.351 199 E HA 0.292 4.647 4.350 0.009 0.000 0.266 199 E C -0.030 176.527 176.600 -0.072 0.000 1.031 199 E CA 0.122 56.469 56.400 -0.088 0.000 0.911 199 E CB 0.729 30.370 29.700 -0.099 0.000 0.986 199 E HN 0.633 nan 8.360 nan 0.000 0.446 200 K N 0.000 120.359 120.400 -0.069 0.000 2.780 200 K HA 0.000 4.325 4.320 0.009 0.000 0.191 200 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 200 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543