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 1p6v_1_C DATA FIRST_RESID 3 DATA SEQUENCE SDKIIPIAEN KEAKAKYDIL ETYEAGIVLK GSEVKSLREK GTVSFKDSFV DATA SEQUENCE RIENGEAWLY NLYIAPYKHA XXXNHDPLRK RKLLLHKREI MRLYGKVQEK DATA SEQUENCE GYTIIPLKLY WKNNKVKVLI ALAKGKKL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.004 0.000 1.055 3 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 3 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 4 D N 1.322 121.716 120.400 -0.010 0.000 2.764 4 D HA 0.336 4.976 4.640 0.000 0.000 0.227 4 D C -1.484 174.804 176.300 -0.021 0.000 1.347 4 D CA -0.148 53.846 54.000 -0.010 0.000 0.953 4 D CB 1.919 42.711 40.800 -0.013 0.000 1.476 4 D HN 0.186 nan 8.370 nan 0.000 0.585 5 K N 3.181 123.573 120.400 -0.014 0.000 2.316 5 K HA 0.468 4.788 4.320 0.000 0.000 0.267 5 K C -0.147 176.443 176.600 -0.016 0.000 1.025 5 K CA -0.618 55.655 56.287 -0.023 0.000 0.896 5 K CB 0.739 33.224 32.500 -0.025 0.000 1.124 5 K HN 0.482 nan 8.250 nan 0.000 0.451 6 I N 2.536 123.075 120.570 -0.051 0.000 2.354 6 I HA 0.444 4.614 4.170 0.000 0.000 0.292 6 I C -0.651 175.448 176.117 -0.031 0.000 0.989 6 I CA -0.900 60.353 61.300 -0.078 0.000 1.188 6 I CB 1.143 38.983 38.000 -0.266 0.000 1.342 6 I HN 0.322 nan 8.210 nan 0.000 0.457 7 I N 7.380 128.007 120.570 0.094 0.000 2.371 7 I HA 0.466 4.636 4.170 0.000 0.000 0.282 7 I C -2.238 174.051 176.117 0.287 0.000 1.031 7 I CA -2.382 59.003 61.300 0.142 0.000 1.180 7 I CB 0.784 38.832 38.000 0.079 0.000 1.336 7 I HN 0.370 nan 8.210 nan 0.000 0.467 8 P HA 0.350 nan 4.420 nan 0.000 0.272 8 P C 0.566 178.008 177.300 0.237 0.000 1.254 8 P CA 0.154 63.403 63.100 0.248 0.000 0.795 8 P CB 1.477 33.269 31.700 0.154 0.000 1.022 9 I N -2.473 118.200 120.570 0.172 0.000 3.351 9 I HA 0.140 4.310 4.170 0.000 0.000 0.268 9 I C 1.256 177.392 176.117 0.032 0.000 1.047 9 I CA -0.013 61.347 61.300 0.099 0.000 1.570 9 I CB -0.714 37.316 38.000 0.049 0.000 1.877 9 I HN 0.233 nan 8.210 nan 0.000 0.373 10 A N 0.997 123.782 122.820 -0.058 0.000 3.364 10 A HA 0.458 4.778 4.320 0.000 0.000 0.157 10 A C -0.453 177.223 177.584 0.153 0.000 1.964 10 A CA 0.504 52.480 52.037 -0.102 0.000 1.162 10 A CB -0.087 18.486 19.000 -0.711 0.000 1.836 10 A HN 0.474 nan 8.150 nan 0.000 0.802 11 E N -1.800 118.650 120.200 0.418 0.000 7.504 11 E HA -0.090 4.260 4.350 0.000 0.000 0.283 11 E C -1.942 174.881 176.600 0.373 0.000 0.793 11 E CA 0.364 57.017 56.400 0.422 0.000 1.540 11 E CB -0.820 29.018 29.700 0.230 0.000 0.908 11 E HN 0.786 nan 8.360 nan 0.000 0.262 12 N N 2.464 121.269 118.700 0.175 0.000 2.569 12 N HA 0.274 5.014 4.740 0.000 0.000 0.254 12 N C 0.153 175.668 175.510 0.009 0.000 1.004 12 N CA -0.911 52.137 53.050 -0.003 0.000 0.904 12 N CB 1.177 39.469 38.487 -0.324 0.000 1.165 12 N HN 0.299 nan 8.380 nan 0.000 0.513 13 K N 1.042 121.464 120.400 0.037 0.000 2.160 13 K HA -0.211 4.109 4.320 0.000 0.000 0.206 13 K C 0.751 177.354 176.600 0.004 0.000 1.047 13 K CA 1.428 57.733 56.287 0.029 0.000 0.930 13 K CB 0.027 32.543 32.500 0.028 0.000 0.720 13 K HN 0.619 nan 8.250 nan 0.000 0.450 14 E N 0.277 120.468 120.200 -0.015 0.000 2.219 14 E HA -0.232 4.118 4.350 0.000 0.000 0.198 14 E C 1.873 178.439 176.600 -0.057 0.000 0.998 14 E CA 1.171 57.546 56.400 -0.041 0.000 0.818 14 E CB -0.094 29.581 29.700 -0.041 0.000 0.741 14 E HN 0.418 nan 8.360 nan 0.000 0.477 15 A N 1.265 124.092 122.820 0.011 0.000 1.901 15 A HA -0.044 4.276 4.320 0.000 0.000 0.210 15 A C 1.835 179.500 177.584 0.136 0.000 1.208 15 A CA 0.482 52.609 52.037 0.151 0.000 0.644 15 A CB -0.007 19.139 19.000 0.244 0.000 0.863 15 A HN -0.017 nan 8.150 nan 0.000 0.454 16 K N 0.187 120.642 120.400 0.091 0.000 2.360 16 K HA -0.065 4.255 4.320 0.000 0.000 0.201 16 K C 1.686 178.309 176.600 0.038 0.000 1.046 16 K CA 1.075 57.410 56.287 0.081 0.000 0.940 16 K CB -0.188 32.351 32.500 0.066 0.000 0.748 16 K HN 0.448 nan 8.250 nan 0.000 0.465 17 A N 0.443 123.258 122.820 -0.007 0.000 2.197 17 A HA 0.071 4.391 4.320 0.000 0.000 0.210 17 A C 1.728 179.245 177.584 -0.113 0.000 1.180 17 A CA 0.297 52.309 52.037 -0.042 0.000 0.846 17 A CB 0.250 19.226 19.000 -0.040 0.000 0.884 17 A HN 0.044 nan 8.150 nan 0.000 0.487 18 K N -1.353 118.908 120.400 -0.231 0.000 2.168 18 K HA 0.163 4.483 4.320 0.000 0.000 0.201 18 K C -0.387 175.902 176.600 -0.518 0.000 1.049 18 K CA 0.625 56.618 56.287 -0.488 0.000 0.974 18 K CB 0.081 32.055 32.500 -0.875 0.000 0.792 18 K HN 0.555 nan 8.250 nan 0.000 0.463 19 Y N 0.175 120.484 120.300 0.014 0.000 2.631 19 Y HA 0.296 4.846 4.550 0.000 0.000 0.328 19 Y C -0.398 175.519 175.900 0.029 0.000 1.118 19 Y CA -1.378 56.738 58.100 0.027 0.000 1.206 19 Y CB 0.870 39.350 38.460 0.033 0.000 1.337 19 Y HN -0.159 nan 8.280 nan 0.000 0.515 20 D N 1.650 122.184 120.400 0.222 0.000 2.462 20 D HA 0.259 4.899 4.640 0.000 0.000 0.249 20 D C -0.476 175.891 176.300 0.112 0.000 1.117 20 D CA -0.253 53.826 54.000 0.132 0.000 0.900 20 D CB 1.149 42.010 40.800 0.101 0.000 1.039 20 D HN 0.318 nan 8.370 nan 0.000 0.516 21 I N 1.284 121.913 120.570 0.099 0.000 3.156 21 I HA -0.250 3.920 4.170 0.000 0.000 0.327 21 I C 1.604 177.741 176.117 0.033 0.000 1.194 21 I CA 0.904 62.242 61.300 0.062 0.000 1.473 21 I CB 0.520 38.559 38.000 0.065 0.000 1.294 21 I HN 0.423 nan 8.210 nan 0.000 0.548 22 L N 4.010 125.232 121.223 -0.002 0.000 2.993 22 L HA 0.399 4.739 4.340 0.000 0.000 0.264 22 L C 0.139 177.005 176.870 -0.006 0.000 1.154 22 L CA 0.127 54.945 54.840 -0.037 0.000 0.972 22 L CB 0.224 42.191 42.059 -0.154 0.000 1.373 22 L HN 0.637 nan 8.230 nan 0.000 0.564 23 E N -0.171 120.057 120.200 0.047 0.000 2.388 23 E HA 0.244 4.594 4.350 0.000 0.000 0.282 23 E C -1.161 175.561 176.600 0.204 0.000 1.026 23 E CA -0.364 56.114 56.400 0.130 0.000 0.820 23 E CB 2.333 32.201 29.700 0.279 0.000 1.226 23 E HN -0.024 nan 8.360 nan 0.000 0.432 24 T N -0.928 113.704 114.554 0.130 0.000 2.888 24 T HA 0.729 5.080 4.350 0.000 0.000 0.284 24 T C -0.886 173.866 174.700 0.088 0.000 1.017 24 T CA -0.527 61.663 62.100 0.150 0.000 1.022 24 T CB 0.800 69.701 68.868 0.055 0.000 1.013 24 T HN 0.414 nan 8.240 nan 0.000 0.465 25 Y N -0.439 119.871 120.300 0.016 0.000 2.479 25 Y HA 0.397 4.947 4.550 0.000 0.000 0.338 25 Y C 0.021 175.930 175.900 0.014 0.000 1.055 25 Y CA -1.067 57.041 58.100 0.013 0.000 1.023 25 Y CB 2.291 40.749 38.460 -0.003 0.000 1.287 25 Y HN 0.674 nan 8.280 nan 0.000 0.447 26 E N 2.060 122.341 120.200 0.135 0.000 2.115 26 E HA 0.439 4.789 4.350 0.000 0.000 0.282 26 E C 0.011 176.640 176.600 0.048 0.000 0.987 26 E CA -0.149 56.306 56.400 0.091 0.000 0.797 26 E CB 1.607 31.372 29.700 0.108 0.000 1.086 26 E HN 0.877 nan 8.360 nan 0.000 0.397 27 A N 3.776 126.584 122.820 -0.020 0.000 1.821 27 A HA 0.174 4.494 4.320 0.000 0.000 0.215 27 A C 1.050 178.573 177.584 -0.101 0.000 1.216 27 A CA 1.130 53.125 52.037 -0.070 0.000 0.615 27 A CB -0.935 17.992 19.000 -0.122 0.000 0.862 27 A HN 0.858 nan 8.150 nan 0.000 0.450 28 G N -0.510 108.210 108.800 -0.133 0.000 3.421 28 G HA2 0.098 4.058 3.960 0.000 0.000 0.656 28 G HA3 0.098 4.058 3.960 0.000 0.000 0.656 28 G C -0.378 174.418 174.900 -0.173 0.000 1.007 28 G CA 0.002 45.021 45.100 -0.136 0.000 0.811 28 G HN 1.757 nan 8.290 nan 0.000 0.433 29 I N 0.293 120.747 120.570 -0.194 0.000 2.545 29 I HA 0.753 4.923 4.170 0.000 0.000 0.292 29 I C 0.349 176.344 176.117 -0.203 0.000 1.040 29 I CA -1.577 59.594 61.300 -0.215 0.000 1.068 29 I CB 2.181 40.048 38.000 -0.221 0.000 1.251 29 I HN 0.275 nan 8.210 nan 0.000 0.424 30 V N 6.682 126.469 119.914 -0.211 0.000 2.540 30 V HA 0.106 4.226 4.120 0.000 0.000 0.297 30 V C 0.570 176.564 176.094 -0.167 0.000 1.024 30 V CA 0.429 62.624 62.300 -0.175 0.000 1.105 30 V CB 0.276 31.996 31.823 -0.172 0.000 0.938 30 V HN 0.587 nan 8.190 nan 0.000 0.482 31 L N 3.901 125.030 121.223 -0.156 0.000 2.267 31 L HA 0.721 5.061 4.340 0.000 0.000 0.264 31 L C -0.285 176.496 176.870 -0.147 0.000 1.021 31 L CA -1.231 53.507 54.840 -0.171 0.000 0.861 31 L CB 1.991 43.933 42.059 -0.194 0.000 1.443 31 L HN 0.421 nan 8.230 nan 0.000 0.475 32 K N -0.855 119.440 120.400 -0.174 0.000 2.426 32 K HA 0.374 4.694 4.320 0.000 0.000 0.254 32 K C 0.512 177.036 176.600 -0.126 0.000 0.936 32 K CA -0.004 56.195 56.287 -0.147 0.000 0.801 32 K CB 1.616 34.003 32.500 -0.188 0.000 1.139 32 K HN 0.581 nan 8.250 nan 0.000 0.424 33 G N 1.315 110.064 108.800 -0.084 0.000 2.703 33 G HA2 -0.400 3.560 3.960 0.000 0.000 0.222 33 G HA3 -0.400 3.560 3.960 0.000 0.000 0.222 33 G C 1.270 176.128 174.900 -0.070 0.000 1.183 33 G CA 1.980 47.038 45.100 -0.071 0.000 0.775 33 G HN 0.713 nan 8.290 nan 0.000 0.615 34 S N 0.919 116.589 115.700 -0.052 0.000 2.389 34 S HA -0.248 4.222 4.470 0.000 0.000 0.231 34 S C 1.994 176.689 174.600 0.157 0.000 1.052 34 S CA 2.067 60.312 58.200 0.075 0.000 1.053 34 S CB -0.575 62.773 63.200 0.246 0.000 0.886 34 S HN 0.716 nan 8.310 nan 0.000 0.456 35 E N 1.109 121.274 120.200 -0.058 0.000 2.046 35 E HA -0.036 4.314 4.350 0.000 0.000 0.190 35 E C 2.325 178.912 176.600 -0.021 0.000 0.982 35 E CA 1.149 57.492 56.400 -0.095 0.000 0.800 35 E CB -0.549 28.938 29.700 -0.356 0.000 0.756 35 E HN 0.435 nan 8.360 nan 0.000 0.449 36 V N 1.858 121.733 119.914 -0.064 0.000 2.252 36 V HA -0.314 3.806 4.120 0.000 0.000 0.249 36 V C 2.339 178.503 176.094 0.116 0.000 1.056 36 V CA 2.091 64.371 62.300 -0.033 0.000 1.022 36 V CB -0.567 31.246 31.823 -0.018 0.000 0.641 36 V HN 0.108 nan 8.190 nan 0.000 0.445 37 K N 1.355 121.815 120.400 0.100 0.000 1.978 37 K HA -0.195 4.125 4.320 0.000 0.000 0.214 37 K C 2.480 179.203 176.600 0.205 0.000 1.049 37 K CA 2.020 58.396 56.287 0.149 0.000 0.939 37 K CB -0.830 31.705 32.500 0.059 0.000 0.721 37 K HN 0.638 nan 8.250 nan 0.000 0.441 38 S N 0.358 116.203 115.700 0.241 0.000 2.413 38 S HA -0.231 4.239 4.470 0.000 0.000 0.237 38 S C 1.976 176.674 174.600 0.163 0.000 1.044 38 S CA 1.684 60.021 58.200 0.227 0.000 1.024 38 S CB -0.740 62.638 63.200 0.296 0.000 0.829 38 S HN 0.295 nan 8.310 nan 0.000 0.475 39 L N 0.699 122.027 121.223 0.176 0.000 2.068 39 L HA 0.091 4.431 4.340 0.000 0.000 0.204 39 L C 3.089 180.165 176.870 0.343 0.000 1.076 39 L CA 1.133 56.102 54.840 0.216 0.000 0.753 39 L CB -0.430 41.698 42.059 0.115 0.000 0.910 39 L HN 0.211 nan 8.230 nan 0.000 0.439 40 R N -0.082 120.658 120.500 0.401 0.000 2.211 40 R HA -0.171 4.169 4.340 0.000 0.000 0.240 40 R C 2.094 178.450 176.300 0.093 0.000 1.144 40 R CA 0.952 57.202 56.100 0.251 0.000 0.992 40 R CB -0.238 30.167 30.300 0.175 0.000 0.869 40 R HN 0.409 nan 8.270 nan 0.000 0.462 41 E N 0.006 120.252 120.200 0.077 0.000 2.016 41 E HA -0.137 4.213 4.350 0.000 0.000 0.190 41 E C 1.316 177.917 176.600 0.001 0.000 0.985 41 E CA 1.077 57.465 56.400 -0.020 0.000 0.802 41 E CB 0.127 29.760 29.700 -0.112 0.000 0.762 41 E HN 0.245 nan 8.360 nan 0.000 0.448 42 K N -2.733 117.696 120.400 0.048 0.000 2.192 42 K HA -0.135 4.185 4.320 0.000 0.000 0.424 42 K C 1.200 177.832 176.600 0.052 0.000 0.424 42 K CA 0.828 57.148 56.287 0.056 0.000 1.856 42 K CB -1.537 30.975 32.500 0.021 0.000 0.653 42 K HN 0.268 nan 8.250 nan 0.000 0.401 43 G N 0.686 109.503 108.800 0.030 0.000 2.580 43 G HA2 -0.345 3.615 3.960 0.000 0.000 0.895 43 G HA3 -0.345 3.615 3.960 0.000 0.000 0.895 43 G C -0.119 174.813 174.900 0.053 0.000 1.279 43 G CA 1.226 46.352 45.100 0.043 0.000 0.881 43 G HN 0.404 nan 8.290 nan 0.000 0.618 44 T N -0.404 114.200 114.554 0.083 0.000 2.812 44 T HA 0.548 4.898 4.350 0.000 0.000 0.282 44 T C -0.477 174.285 174.700 0.104 0.000 0.990 44 T CA -0.275 61.847 62.100 0.036 0.000 0.960 44 T CB 2.203 71.043 68.868 -0.048 0.000 0.948 44 T HN 0.848 nan 8.240 nan 0.000 0.438 45 V N 2.389 122.328 119.914 0.041 0.000 2.811 45 V HA 0.368 4.488 4.120 0.000 0.000 0.266 45 V C -0.142 175.952 176.094 0.001 0.000 0.872 45 V CA -0.653 61.694 62.300 0.078 0.000 0.992 45 V CB 0.984 32.820 31.823 0.021 0.000 1.016 45 V HN 0.893 nan 8.190 nan 0.000 0.496 46 S N 3.579 119.295 115.700 0.027 0.000 2.593 46 S HA 0.845 5.315 4.470 0.000 0.000 0.297 46 S C -0.552 174.245 174.600 0.328 0.000 1.112 46 S CA -0.538 57.746 58.200 0.139 0.000 1.043 46 S CB 1.192 64.431 63.200 0.065 0.000 1.054 46 S HN 0.573 nan 8.310 nan 0.000 0.516 47 F N 2.211 122.207 119.950 0.076 0.000 2.434 47 F HA 0.641 5.168 4.527 0.000 0.000 0.367 47 F C -0.470 175.390 175.800 0.100 0.000 1.093 47 F CA -1.338 56.722 58.000 0.100 0.000 1.085 47 F CB 0.590 39.634 39.000 0.073 0.000 1.322 47 F HN 0.410 nan 8.300 nan 0.000 0.452 48 K N 3.213 123.747 120.400 0.224 0.000 2.182 48 K HA 0.284 4.604 4.320 0.000 0.000 0.262 48 K C 0.184 176.866 176.600 0.138 0.000 0.957 48 K CA -0.070 56.285 56.287 0.112 0.000 0.842 48 K CB 1.014 33.578 32.500 0.107 0.000 1.099 48 K HN 0.626 nan 8.250 nan 0.000 0.438 49 D N 1.460 121.925 120.400 0.109 0.000 3.012 49 D HA -0.161 4.479 4.640 0.000 0.000 0.222 49 D C -0.983 175.489 176.300 0.287 0.000 1.167 49 D CA 1.495 55.590 54.000 0.159 0.000 0.854 49 D CB -1.115 39.771 40.800 0.144 0.000 1.107 49 D HN 0.666 nan 8.370 nan 0.000 0.421 50 S N 0.013 115.852 115.700 0.232 0.000 2.584 50 S HA 0.692 5.162 4.470 0.000 0.000 0.273 50 S C 0.056 174.850 174.600 0.325 0.000 1.311 50 S CA -0.537 57.815 58.200 0.253 0.000 1.034 50 S CB 1.627 64.940 63.200 0.189 0.000 0.939 50 S HN 0.344 nan 8.310 nan 0.000 0.513 51 F N -1.457 118.565 119.950 0.121 0.000 2.779 51 F HA 0.809 5.336 4.527 0.000 0.000 0.316 51 F C -1.705 174.182 175.800 0.145 0.000 1.164 51 F CA -1.506 56.549 58.000 0.091 0.000 0.924 51 F CB 0.872 39.920 39.000 0.080 0.000 1.348 51 F HN 0.439 nan 8.300 nan 0.000 0.467 52 V N 1.343 121.340 119.914 0.138 0.000 2.680 52 V HA 0.722 4.842 4.120 0.000 0.000 0.309 52 V C -0.678 175.562 176.094 0.244 0.000 1.052 52 V CA -0.778 61.561 62.300 0.064 0.000 0.908 52 V CB 1.990 33.818 31.823 0.009 0.000 1.001 52 V HN 0.848 nan 8.190 nan 0.000 0.431 53 R N 2.676 123.332 120.500 0.259 0.000 2.651 53 R HA 0.612 4.952 4.340 0.000 0.000 0.278 53 R C -1.663 174.810 176.300 0.288 0.000 1.010 53 R CA -0.784 55.518 56.100 0.337 0.000 0.896 53 R CB 1.968 32.592 30.300 0.540 0.000 1.211 53 R HN 0.519 nan 8.270 nan 0.000 0.456 54 I N 2.951 123.679 120.570 0.263 0.000 2.331 54 I HA 0.247 4.417 4.170 0.000 0.000 0.292 54 I C 0.583 176.876 176.117 0.294 0.000 0.998 54 I CA 0.163 61.624 61.300 0.268 0.000 1.267 54 I CB 1.420 39.601 38.000 0.301 0.000 1.386 54 I HN 0.739 nan 8.210 nan 0.000 0.476 55 E N 4.263 124.650 120.200 0.310 0.000 3.491 55 E HA 0.224 4.574 4.350 0.000 0.000 0.337 55 E C 0.397 177.095 176.600 0.162 0.000 0.545 55 E CA -0.652 55.889 56.400 0.234 0.000 2.130 55 E CB 0.422 30.240 29.700 0.197 0.000 2.087 55 E HN 0.393 nan 8.360 nan 0.000 0.434 56 N N 0.616 119.400 118.700 0.141 0.000 2.744 56 N HA -0.008 4.732 4.740 0.000 0.000 0.290 56 N C 0.199 175.752 175.510 0.070 0.000 1.206 56 N CA 1.026 54.124 53.050 0.080 0.000 1.119 56 N CB 0.016 38.543 38.487 0.067 0.000 1.449 56 N HN 0.709 nan 8.380 nan 0.000 0.514 57 G N 1.690 110.504 108.800 0.023 0.000 2.458 57 G HA2 -0.302 3.658 3.960 0.000 0.000 0.237 57 G HA3 -0.302 3.658 3.960 0.000 0.000 0.237 57 G C 0.272 175.183 174.900 0.018 0.000 1.113 57 G CA 0.263 45.360 45.100 -0.005 0.000 0.655 57 G HN 0.569 nan 8.290 nan 0.000 0.513 58 E N 0.514 120.757 120.200 0.071 0.000 2.385 58 E HA 0.624 4.974 4.350 0.000 0.000 0.254 58 E C 0.182 176.786 176.600 0.008 0.000 1.228 58 E CA -0.075 56.324 56.400 -0.001 0.000 0.956 58 E CB 1.080 30.804 29.700 0.040 0.000 1.116 58 E HN 0.987 nan 8.360 nan 0.000 0.507 59 A N 0.884 123.563 122.820 -0.234 0.000 2.398 59 A HA 0.509 4.829 4.320 0.000 0.000 0.301 59 A C -1.930 175.399 177.584 -0.425 0.000 1.041 59 A CA -0.687 51.266 52.037 -0.140 0.000 0.711 59 A CB 0.512 19.448 19.000 -0.106 0.000 1.240 59 A HN 0.509 nan 8.150 nan 0.000 0.420 60 W N 1.050 122.258 121.300 -0.153 0.000 2.706 60 W HA 0.631 5.291 4.660 0.000 0.000 0.346 60 W C -0.498 175.810 176.519 -0.353 0.000 1.071 60 W CA -0.752 56.411 57.345 -0.302 0.000 1.206 60 W CB 1.751 30.916 29.460 -0.492 0.000 1.413 60 W HN 0.520 nan 8.180 nan 0.000 0.542 61 L N 3.191 124.314 121.223 -0.167 0.000 2.277 61 L HA 0.473 4.814 4.340 0.000 0.000 0.284 61 L C -1.426 175.254 176.870 -0.316 0.000 1.028 61 L CA -0.970 53.746 54.840 -0.207 0.000 0.835 61 L CB -0.513 41.461 42.059 -0.140 0.000 1.215 61 L HN 0.386 nan 8.230 nan 0.000 0.425 62 Y N 4.634 124.641 120.300 -0.488 0.000 2.304 62 Y HA 0.292 4.842 4.550 0.000 0.000 0.328 62 Y C 0.979 176.614 175.900 -0.441 0.000 1.123 62 Y CA -0.066 57.646 58.100 -0.646 0.000 1.218 62 Y CB 0.799 38.383 38.460 -1.461 0.000 1.207 62 Y HN 0.799 nan 8.280 nan 0.000 0.495 63 N N 2.096 120.832 118.700 0.060 0.000 2.725 63 N HA -0.192 4.548 4.740 0.000 0.000 0.256 63 N C -1.933 173.672 175.510 0.158 0.000 1.087 63 N CA 0.144 53.278 53.050 0.141 0.000 0.690 63 N CB -0.934 37.694 38.487 0.234 0.000 0.891 63 N HN 0.418 nan 8.380 nan 0.000 0.553 64 L N 2.021 123.316 121.223 0.119 0.000 2.294 64 L HA 0.492 4.832 4.340 0.000 0.000 0.283 64 L C -0.751 176.212 176.870 0.155 0.000 1.015 64 L CA -0.942 53.986 54.840 0.147 0.000 0.831 64 L CB 0.551 42.637 42.059 0.045 0.000 1.217 64 L HN 0.249 nan 8.230 nan 0.000 0.420 65 Y N 6.035 126.397 120.300 0.103 0.000 2.465 65 Y HA 0.449 4.999 4.550 0.000 0.000 0.331 65 Y C -0.386 175.556 175.900 0.070 0.000 1.102 65 Y CA -0.237 57.919 58.100 0.094 0.000 1.358 65 Y CB 0.923 39.444 38.460 0.102 0.000 1.213 65 Y HN 0.597 nan 8.280 nan 0.000 0.525 66 I N 6.281 126.944 120.570 0.156 0.000 2.649 66 I HA 0.496 4.667 4.170 0.000 0.000 0.275 66 I C -0.764 175.492 176.117 0.233 0.000 1.180 66 I CA -0.502 60.955 61.300 0.261 0.000 1.049 66 I CB 0.293 38.390 38.000 0.162 0.000 1.234 66 I HN 0.737 nan 8.210 nan 0.000 0.506 67 A N 9.243 132.271 122.820 0.347 0.000 2.573 67 A HA 0.375 4.695 4.320 0.000 0.000 0.250 67 A C -2.232 175.406 177.584 0.090 0.000 1.049 67 A CA -0.282 51.889 52.037 0.224 0.000 0.767 67 A CB -0.921 18.310 19.000 0.386 0.000 0.965 67 A HN 0.540 nan 8.150 nan 0.000 0.514 68 P HA 0.312 nan 4.420 nan 0.000 0.279 68 P C -0.952 176.434 177.300 0.144 0.000 1.282 68 P CA 0.053 63.036 63.100 -0.195 0.000 0.788 68 P CB 0.582 31.938 31.700 -0.573 0.000 1.139 69 Y N -0.880 119.464 120.300 0.074 0.000 2.562 69 Y HA 0.268 4.818 4.550 0.000 0.000 0.345 69 Y C 0.087 175.902 175.900 -0.141 0.000 1.045 69 Y CA -1.418 56.680 58.100 -0.004 0.000 1.028 69 Y CB 1.655 40.133 38.460 0.031 0.000 1.297 69 Y HN 0.114 nan 8.280 nan 0.000 0.463 70 K N 5.163 124.890 120.400 -1.123 0.000 1.895 70 K HA -0.035 4.285 4.320 0.000 0.000 0.229 70 K C -1.081 174.984 176.600 -0.893 0.000 1.161 70 K CA 0.743 56.491 56.287 -0.899 0.000 1.288 70 K CB -1.164 30.834 32.500 -0.837 0.000 0.962 70 K HN 0.551 nan 8.250 nan 0.000 0.326 71 H N 0.801 119.731 119.070 -0.234 0.000 2.887 71 H HA 0.231 4.787 4.556 0.000 0.000 0.300 71 H C 0.662 175.954 175.328 -0.059 0.000 1.038 71 H CA -0.418 55.570 56.048 -0.101 0.000 1.352 71 H CB 1.222 30.983 29.762 -0.001 0.000 1.473 71 H HN 0.615 nan 8.280 nan 0.000 0.503 77 H N 1.583 120.653 119.070 0.001 0.000 3.875 77 H HA -0.156 4.400 4.556 0.000 0.000 0.337 77 H C -1.774 173.540 175.328 -0.025 0.000 0.913 77 H CA 0.167 56.211 56.048 -0.006 0.000 1.007 77 H CB -0.228 29.539 29.762 0.009 0.000 1.394 77 H HN 0.557 nan 8.280 nan 0.000 0.352 78 D N 7.691 128.215 120.400 0.206 0.000 2.422 78 D HA 0.236 4.876 4.640 0.000 0.000 0.227 78 D C -1.291 175.056 176.300 0.079 0.000 1.190 78 D CA -1.932 52.109 54.000 0.070 0.000 0.905 78 D CB 1.102 41.924 40.800 0.037 0.000 1.034 78 D HN 0.355 nan 8.370 nan 0.000 0.507 79 P HA -0.249 nan 4.420 nan 0.000 0.233 79 P C 0.684 177.898 177.300 -0.143 0.000 1.146 79 P CA 1.365 64.345 63.100 -0.201 0.000 0.931 79 P CB 0.106 31.432 31.700 -0.623 0.000 0.777 80 L N -2.850 118.325 121.223 -0.080 0.000 2.741 80 L HA 0.157 4.497 4.340 0.000 0.000 0.237 80 L C 1.330 178.225 176.870 0.041 0.000 1.178 80 L CA -0.609 54.233 54.840 0.004 0.000 0.973 80 L CB -0.286 41.794 42.059 0.034 0.000 1.255 80 L HN -0.075 nan 8.230 nan 0.000 0.498 81 R N 2.004 122.522 120.500 0.031 0.000 2.767 81 R HA -0.107 4.233 4.340 0.000 0.000 0.264 81 R C 0.309 176.622 176.300 0.022 0.000 0.987 81 R CA 0.578 56.696 56.100 0.030 0.000 1.114 81 R CB 0.407 30.716 30.300 0.016 0.000 0.976 81 R HN 0.024 nan 8.270 nan 0.000 0.437 82 K N 3.406 123.816 120.400 0.017 0.000 2.262 82 K HA 0.157 4.477 4.320 0.000 0.000 0.282 82 K C -0.746 175.916 176.600 0.104 0.000 1.066 82 K CA -0.232 56.036 56.287 -0.031 0.000 0.901 82 K CB 0.578 32.997 32.500 -0.136 0.000 1.089 82 K HN 0.461 nan 8.250 nan 0.000 0.476 83 R N 3.882 124.434 120.500 0.087 0.000 2.534 83 R HA 0.238 4.578 4.340 0.000 0.000 0.301 83 R C -0.566 175.682 176.300 -0.086 0.000 0.961 83 R CA -1.175 54.957 56.100 0.052 0.000 0.871 83 R CB 1.507 31.759 30.300 -0.079 0.000 1.170 83 R HN 0.495 nan 8.270 nan 0.000 0.446 84 K N 4.282 124.394 120.400 -0.481 0.000 2.118 84 K HA 0.352 4.672 4.320 0.000 0.000 0.267 84 K C -0.610 175.648 176.600 -0.571 0.000 0.991 84 K CA -0.401 55.268 56.287 -1.030 0.000 0.916 84 K CB 1.171 32.483 32.500 -1.979 0.000 1.041 84 K HN 0.484 nan 8.250 nan 0.000 0.455 85 L N 2.236 123.163 121.223 -0.494 0.000 2.322 85 L HA 0.387 4.727 4.340 0.000 0.000 0.279 85 L C -0.287 176.398 176.870 -0.309 0.000 1.036 85 L CA -1.449 53.197 54.840 -0.324 0.000 0.807 85 L CB 0.815 42.728 42.059 -0.243 0.000 1.226 85 L HN 0.376 nan 8.230 nan 0.000 0.433 86 L N 4.142 125.219 121.223 -0.244 0.000 2.290 86 L HA 0.550 4.890 4.340 0.000 0.000 0.284 86 L C -0.423 176.332 176.870 -0.192 0.000 1.078 86 L CA 0.287 54.994 54.840 -0.221 0.000 0.815 86 L CB 0.868 42.810 42.059 -0.194 0.000 1.162 86 L HN 0.362 nan 8.230 nan 0.000 0.435 87 L N 2.094 123.201 121.223 -0.194 0.000 2.582 87 L HA 0.399 4.740 4.340 0.000 0.000 0.257 87 L C -0.448 176.330 176.870 -0.154 0.000 0.974 87 L CA -0.468 54.285 54.840 -0.146 0.000 0.851 87 L CB 1.770 43.793 42.059 -0.061 0.000 1.424 87 L HN 0.444 nan 8.230 nan 0.000 0.412 88 H N 1.729 120.797 119.070 -0.003 0.000 2.928 88 H HA 0.011 4.567 4.556 0.000 0.000 0.338 88 H C 0.491 175.818 175.328 -0.001 0.000 1.047 88 H CA 0.204 56.251 56.048 -0.002 0.000 1.435 88 H CB 1.273 31.042 29.762 0.011 0.000 1.428 88 H HN 0.452 nan 8.280 nan 0.000 0.590 89 K N 4.367 124.828 120.400 0.101 0.000 2.015 89 K HA -0.270 4.050 4.320 0.000 0.000 0.220 89 K C 2.001 178.645 176.600 0.073 0.000 1.055 89 K CA 2.239 58.559 56.287 0.054 0.000 0.951 89 K CB -0.170 32.352 32.500 0.038 0.000 0.725 89 K HN 0.728 nan 8.250 nan 0.000 0.449 90 R N 0.410 120.962 120.500 0.087 0.000 2.154 90 R HA -0.177 4.163 4.340 0.000 0.000 0.248 90 R C 2.047 178.406 176.300 0.098 0.000 1.155 90 R CA 1.905 58.049 56.100 0.072 0.000 0.979 90 R CB -0.682 29.644 30.300 0.043 0.000 0.869 90 R HN 0.440 nan 8.270 nan 0.000 0.452 91 E N 1.084 121.368 120.200 0.140 0.000 2.072 91 E HA -0.077 4.273 4.350 0.000 0.000 0.190 91 E C 2.198 178.864 176.600 0.110 0.000 0.982 91 E CA 1.054 57.559 56.400 0.175 0.000 0.803 91 E CB -0.145 29.698 29.700 0.239 0.000 0.755 91 E HN 0.347 nan 8.360 nan 0.000 0.453 92 I N 0.846 121.460 120.570 0.073 0.000 2.069 92 I HA -0.326 3.845 4.170 0.000 0.000 0.237 92 I C 2.406 178.575 176.117 0.087 0.000 1.053 92 I CA 1.190 62.518 61.300 0.046 0.000 1.311 92 I CB -0.214 37.799 38.000 0.022 0.000 1.030 92 I HN 0.142 nan 8.210 nan 0.000 0.398 93 M N 0.076 119.725 119.600 0.082 0.000 2.337 93 M HA -0.217 4.264 4.480 0.000 0.000 0.261 93 M C 2.041 178.426 176.300 0.142 0.000 1.067 93 M CA 1.544 56.911 55.300 0.111 0.000 1.074 93 M CB -0.825 31.812 32.600 0.060 0.000 1.395 93 M HN 0.071 nan 8.290 nan 0.000 0.431 94 R N 0.165 120.731 120.500 0.110 0.000 2.070 94 R HA -0.065 4.275 4.340 0.000 0.000 0.232 94 R C 1.855 178.202 176.300 0.077 0.000 1.138 94 R CA 1.737 57.899 56.100 0.103 0.000 0.936 94 R CB -0.737 29.644 30.300 0.135 0.000 0.839 94 R HN 0.392 nan 8.270 nan 0.000 0.429 95 L N -0.731 120.508 121.223 0.027 0.000 1.994 95 L HA -0.171 4.169 4.340 0.000 0.000 0.208 95 L C 2.354 179.246 176.870 0.036 0.000 1.071 95 L CA 1.730 56.551 54.840 -0.032 0.000 0.745 95 L CB -0.930 41.057 42.059 -0.120 0.000 0.892 95 L HN 0.240 nan 8.230 nan 0.000 0.431 96 Y N 1.316 121.618 120.300 0.003 0.000 2.062 96 Y HA -0.331 4.219 4.550 0.000 0.000 0.276 96 Y C 2.362 178.286 175.900 0.040 0.000 1.189 96 Y CA 1.928 60.045 58.100 0.028 0.000 1.130 96 Y CB -0.784 37.694 38.460 0.031 0.000 0.959 96 Y HN 0.104 nan 8.280 nan 0.000 0.499 97 G N 0.030 108.912 108.800 0.135 0.000 2.408 97 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 97 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 97 G C 1.714 176.620 174.900 0.011 0.000 1.150 97 G CA 0.867 46.006 45.100 0.065 0.000 0.776 97 G HN 0.221 nan 8.290 nan 0.000 0.542 98 K N 0.360 120.786 120.400 0.043 0.000 2.002 98 K HA 0.019 4.339 4.320 0.000 0.000 0.209 98 K C 2.528 179.229 176.600 0.170 0.000 1.048 98 K CA 0.672 57.029 56.287 0.117 0.000 0.930 98 K CB -1.250 31.281 32.500 0.053 0.000 0.714 98 K HN 0.190 nan 8.250 nan 0.000 0.438 99 V N 2.029 121.975 119.914 0.054 0.000 2.568 99 V HA -0.262 3.858 4.120 0.000 0.000 0.253 99 V C 2.241 178.281 176.094 -0.089 0.000 1.072 99 V CA 1.661 63.971 62.300 0.017 0.000 1.084 99 V CB -0.092 31.699 31.823 -0.053 0.000 0.676 99 V HN 0.336 nan 8.190 nan 0.000 0.469 100 Q N -0.388 119.305 119.800 -0.179 0.000 1.911 100 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 100 Q C 2.104 178.049 176.000 -0.091 0.000 0.976 100 Q CA 1.596 57.285 55.803 -0.189 0.000 0.845 100 Q CB -0.851 27.717 28.738 -0.283 0.000 0.903 100 Q HN 0.738 nan 8.270 nan 0.000 0.437 101 E N 0.712 120.887 120.200 -0.042 0.000 2.103 101 E HA -0.244 4.106 4.350 0.000 0.000 0.229 101 E C 0.933 177.502 176.600 -0.051 0.000 1.061 101 E CA 1.604 57.996 56.400 -0.013 0.000 0.916 101 E CB 0.131 29.853 29.700 0.036 0.000 0.806 101 E HN 0.004 nan 8.360 nan 0.000 0.489 102 K N -0.576 119.784 120.400 -0.066 0.000 2.446 102 K HA 0.113 4.433 4.320 0.000 0.000 0.203 102 K C 0.323 176.634 176.600 -0.483 0.000 1.027 102 K CA 0.630 56.748 56.287 -0.281 0.000 1.166 102 K CB 0.474 32.752 32.500 -0.369 0.000 0.869 102 K HN 0.422 nan 8.250 nan 0.000 0.504 103 G N 2.129 110.777 108.800 -0.253 0.000 2.393 103 G HA2 -0.301 3.659 3.960 0.000 0.000 0.299 103 G HA3 -0.301 3.659 3.960 0.000 0.000 0.299 103 G C 0.034 174.797 174.900 -0.229 0.000 0.990 103 G CA 0.526 45.504 45.100 -0.202 0.000 1.118 103 G HN 0.228 nan 8.290 nan 0.000 0.513 104 Y N -0.371 119.903 120.300 -0.043 0.000 2.883 104 Y HA 0.706 5.256 4.550 0.000 0.000 0.483 104 Y C 1.453 177.324 175.900 -0.048 0.000 1.442 104 Y CA 0.550 58.629 58.100 -0.035 0.000 2.027 104 Y CB 0.408 38.846 38.460 -0.037 0.000 1.757 104 Y HN 0.488 nan 8.280 nan 0.000 0.680 105 T N -0.391 114.252 114.554 0.148 0.000 3.225 105 T HA 0.348 4.698 4.350 0.000 0.000 0.356 105 T C -1.606 173.051 174.700 -0.071 0.000 1.460 105 T CA -0.665 61.443 62.100 0.012 0.000 1.126 105 T CB 0.140 68.993 68.868 -0.026 0.000 1.321 105 T HN 0.389 nan 8.240 nan 0.000 0.478 106 I N 6.771 127.307 120.570 -0.056 0.000 2.206 106 I HA 0.280 4.450 4.170 0.000 0.000 0.292 106 I C 0.861 176.920 176.117 -0.096 0.000 1.156 106 I CA -0.829 60.415 61.300 -0.092 0.000 1.356 106 I CB -0.039 37.919 38.000 -0.070 0.000 1.494 106 I HN 0.506 nan 8.210 nan 0.000 0.601 107 I N 4.258 124.707 120.570 -0.202 0.000 2.575 107 I HA 0.398 4.568 4.170 0.000 0.000 0.285 107 I C -2.476 173.587 176.117 -0.091 0.000 1.085 107 I CA -2.552 58.625 61.300 -0.205 0.000 1.403 107 I CB 0.134 37.833 38.000 -0.501 0.000 1.409 107 I HN 0.176 nan 8.210 nan 0.000 0.557 108 P HA 0.305 nan 4.420 nan 0.000 0.287 108 P C 0.169 177.528 177.300 0.099 0.000 1.281 108 P CA -0.392 62.752 63.100 0.074 0.000 0.781 108 P CB 2.135 33.944 31.700 0.181 0.000 0.903 109 L N 2.828 124.139 121.223 0.147 0.000 2.221 109 L HA 0.169 4.509 4.340 0.000 0.000 0.202 109 L C 1.125 178.187 176.870 0.320 0.000 1.074 109 L CA 1.019 55.962 54.840 0.172 0.000 0.795 109 L CB -0.201 41.936 42.059 0.130 0.000 0.960 109 L HN 0.488 nan 8.230 nan 0.000 0.458 110 K N -0.481 120.082 120.400 0.271 0.000 2.578 110 K HA 0.346 4.666 4.320 0.000 0.000 0.269 110 K C -1.632 174.879 176.600 -0.149 0.000 0.941 110 K CA -0.795 55.606 56.287 0.190 0.000 0.847 110 K CB 1.991 34.631 32.500 0.233 0.000 1.397 110 K HN -0.239 nan 8.250 nan 0.000 0.422 111 L N 4.480 125.540 121.223 -0.271 0.000 2.287 111 L HA 0.577 4.917 4.340 0.000 0.000 0.287 111 L C -1.597 175.142 176.870 -0.219 0.000 1.022 111 L CA -0.233 54.364 54.840 -0.404 0.000 0.814 111 L CB 0.556 42.319 42.059 -0.493 0.000 1.217 111 L HN 0.899 nan 8.230 nan 0.000 0.420 112 Y N 2.409 122.628 120.300 -0.134 0.000 2.705 112 Y HA 0.606 5.156 4.550 0.000 0.000 0.332 112 Y C -1.599 174.245 175.900 -0.093 0.000 1.221 112 Y CA -2.133 55.936 58.100 -0.052 0.000 1.059 112 Y CB 0.365 38.852 38.460 0.046 0.000 1.298 112 Y HN 0.418 nan 8.280 nan 0.000 0.459 113 W N 0.958 122.447 121.300 0.315 0.000 2.415 113 W HA 0.751 5.411 4.660 0.000 0.000 0.355 113 W C -0.275 176.349 176.519 0.176 0.000 1.161 113 W CA -0.712 56.743 57.345 0.183 0.000 1.315 113 W CB 1.297 30.801 29.460 0.074 0.000 1.261 113 W HN 0.548 nan 8.180 nan 0.000 0.636 114 K N 2.647 123.271 120.400 0.372 0.000 2.834 114 K HA 0.094 4.414 4.320 0.000 0.000 0.259 114 K C -0.775 175.924 176.600 0.165 0.000 1.158 114 K CA -0.288 56.119 56.287 0.201 0.000 1.068 114 K CB -0.456 32.160 32.500 0.193 0.000 1.324 114 K HN 0.624 nan 8.250 nan 0.000 0.552 115 N N 3.610 122.391 118.700 0.135 0.000 2.725 115 N HA -0.171 4.569 4.740 0.000 0.000 0.256 115 N C -1.000 174.591 175.510 0.136 0.000 1.087 115 N CA 1.017 54.123 53.050 0.093 0.000 0.690 115 N CB -1.196 37.328 38.487 0.061 0.000 0.891 115 N HN 0.921 nan 8.380 nan 0.000 0.553 116 N N -1.472 117.346 118.700 0.197 0.000 2.725 116 N HA -0.207 4.533 4.740 0.000 0.000 0.249 116 N C -0.843 174.909 175.510 0.404 0.000 1.103 116 N CA 1.357 54.581 53.050 0.291 0.000 0.707 116 N CB -0.550 38.011 38.487 0.122 0.000 1.043 116 N HN 0.664 nan 8.380 nan 0.000 0.553 117 K N -0.100 120.536 120.400 0.392 0.000 2.501 117 K HA 0.495 4.815 4.320 0.000 0.000 0.252 117 K C -0.361 176.264 176.600 0.042 0.000 0.934 117 K CA -0.680 55.703 56.287 0.160 0.000 0.797 117 K CB 2.608 35.161 32.500 0.089 0.000 1.270 117 K HN -0.175 nan 8.250 nan 0.000 0.431 118 V N 2.816 122.587 119.914 -0.238 0.000 2.607 118 V HA 0.379 4.499 4.120 0.000 0.000 0.289 118 V C -0.173 175.775 176.094 -0.244 0.000 1.053 118 V CA -0.330 61.731 62.300 -0.398 0.000 0.996 118 V CB 0.918 32.372 31.823 -0.614 0.000 0.995 118 V HN 0.682 nan 8.190 nan 0.000 0.476 119 K N 2.553 122.786 120.400 -0.278 0.000 2.546 119 K HA 0.669 4.989 4.320 0.000 0.000 0.264 119 K C -1.502 174.715 176.600 -0.638 0.000 0.937 119 K CA -0.649 55.449 56.287 -0.314 0.000 0.833 119 K CB 2.779 35.220 32.500 -0.099 0.000 1.378 119 K HN 0.503 nan 8.250 nan 0.000 0.432 120 V N 2.483 122.123 119.914 -0.456 0.000 2.815 120 V HA 0.506 4.626 4.120 0.000 0.000 0.314 120 V C -0.997 174.933 176.094 -0.274 0.000 1.064 120 V CA -0.938 61.101 62.300 -0.435 0.000 0.952 120 V CB 1.680 33.352 31.823 -0.251 0.000 1.020 120 V HN 0.775 nan 8.190 nan 0.000 0.439 121 L N 5.523 126.645 121.223 -0.169 0.000 2.352 121 L HA 0.441 4.781 4.340 0.000 0.000 0.272 121 L C -0.422 176.475 176.870 0.046 0.000 1.109 121 L CA -0.646 54.196 54.840 0.004 0.000 0.952 121 L CB 0.474 42.594 42.059 0.102 0.000 1.314 121 L HN 0.673 nan 8.230 nan 0.000 0.427 122 I N 3.529 124.118 120.570 0.031 0.000 2.662 122 I HA 0.048 4.218 4.170 0.000 0.000 0.285 122 I C 0.784 176.917 176.117 0.027 0.000 1.161 122 I CA 0.717 62.017 61.300 0.001 0.000 1.415 122 I CB 0.855 38.824 38.000 -0.053 0.000 1.385 122 I HN 0.489 nan 8.210 nan 0.000 0.552 123 A N 6.868 129.683 122.820 -0.008 0.000 2.322 123 A HA 0.870 5.190 4.320 0.000 0.000 0.327 123 A C -0.977 176.551 177.584 -0.093 0.000 1.134 123 A CA -0.626 51.412 52.037 0.001 0.000 0.831 123 A CB 1.233 20.241 19.000 0.012 0.000 1.288 123 A HN 0.653 nan 8.150 nan 0.000 0.472 124 L N 0.797 121.971 121.223 -0.082 0.000 2.485 124 L HA 0.773 5.113 4.340 0.000 0.000 0.260 124 L C -0.274 176.514 176.870 -0.138 0.000 0.998 124 L CA 0.316 55.071 54.840 -0.141 0.000 0.883 124 L CB 0.790 42.730 42.059 -0.197 0.000 1.196 124 L HN 1.107 nan 8.230 nan 0.000 0.443 125 A N 4.377 127.139 122.820 -0.097 0.000 2.548 125 A HA 0.878 5.198 4.320 0.000 0.000 0.282 125 A C -0.907 176.791 177.584 0.191 0.000 1.288 125 A CA -0.354 51.682 52.037 -0.002 0.000 0.748 125 A CB 1.323 20.356 19.000 0.055 0.000 1.339 125 A HN 0.685 nan 8.150 nan 0.000 0.475 126 K N -1.265 119.300 120.400 0.275 0.000 2.209 126 K HA 0.744 5.064 4.320 0.000 0.000 0.252 126 K C 0.150 176.933 176.600 0.304 0.000 1.062 126 K CA -0.295 56.178 56.287 0.310 0.000 1.003 126 K CB 0.830 33.507 32.500 0.294 0.000 1.495 126 K HN 0.915 nan 8.250 nan 0.000 0.641 127 G N 0.647 109.567 108.800 0.199 0.000 2.461 127 G HA2 0.334 4.294 3.960 0.000 0.000 0.323 127 G HA3 0.334 4.294 3.960 0.000 0.000 0.323 127 G C -1.203 173.733 174.900 0.059 0.000 1.229 127 G CA -0.881 44.298 45.100 0.132 0.000 0.941 127 G HN 0.387 nan 8.290 nan 0.000 0.477 128 K N 2.278 122.685 120.400 0.011 0.000 2.416 128 K HA 0.057 4.377 4.320 0.000 0.000 0.283 128 K C 0.926 177.521 176.600 -0.009 0.000 1.037 128 K CA -0.007 56.280 56.287 0.001 0.000 0.995 128 K CB 1.562 34.047 32.500 -0.024 0.000 0.938 128 K HN 0.487 nan 8.250 nan 0.000 0.475 129 K N 2.271 122.673 120.400 0.002 0.000 1.981 129 K HA -0.103 4.217 4.320 0.000 0.000 0.227 129 K C 0.521 177.113 176.600 -0.013 0.000 1.030 129 K CA 1.086 57.372 56.287 -0.003 0.000 1.042 129 K CB -0.367 32.135 32.500 0.002 0.000 0.749 129 K HN 0.473 nan 8.250 nan 0.000 0.445 130 L N 0.000 121.217 121.223 -0.010 0.000 2.949 130 L HA 0.000 4.340 4.340 0.000 0.000 0.249 130 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 130 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502