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 1x1v_1_A DATA FIRST_RESID 4 DATA SEQUENCE AIKVGAWGGN GGSAFDMGPA YRIISVKIFS GDVVDAVDVT FTYYGKTETR DATA SEQUENCE HFGGSGGTPH EIVLQEGEYL VGMKGEFGNY HGVVVVGKLG FSTNKKSYGP DATA SEQUENCE FGNTGGTPFS LPIAAGKISG FFGRGGDFID AIGVYLEP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.588 177.584 0.006 0.000 1.274 4 A CA 0.000 52.065 52.037 0.046 0.000 0.836 4 A CB 0.000 19.027 19.000 0.045 0.000 0.831 5 I N 1.947 122.532 120.570 0.025 0.000 2.437 5 I HA 0.341 4.512 4.170 0.000 0.000 0.279 5 I C -0.948 175.118 176.117 -0.085 0.000 1.028 5 I CA -0.218 61.069 61.300 -0.021 0.000 1.142 5 I CB 1.614 39.622 38.000 0.014 0.000 1.266 5 I HN 0.091 nan 8.210 nan 0.000 0.461 6 K N 5.162 125.438 120.400 -0.206 0.000 2.323 6 K HA 0.726 5.046 4.320 0.000 0.000 0.259 6 K C -1.223 175.287 176.600 -0.150 0.000 0.947 6 K CA -0.713 55.364 56.287 -0.351 0.000 0.819 6 K CB 3.233 35.256 32.500 -0.795 0.000 1.109 6 K HN 0.189 nan 8.250 nan 0.000 0.429 7 V N 2.391 122.315 119.914 0.017 0.000 2.588 7 V HA 0.604 4.724 4.120 0.000 0.000 0.304 7 V C 0.531 176.489 176.094 -0.227 0.000 1.042 7 V CA 0.654 62.935 62.300 -0.032 0.000 0.877 7 V CB 1.348 33.221 31.823 0.083 0.000 0.996 7 V HN 1.096 nan 8.190 nan 0.000 0.425 8 G N 4.552 112.943 108.800 -0.682 0.000 2.588 8 G HA2 0.232 4.192 3.960 0.000 0.000 0.273 8 G HA3 0.232 4.192 3.960 0.000 0.000 0.273 8 G C 0.544 174.891 174.900 -0.922 0.000 1.211 8 G CA 0.155 44.280 45.100 -1.625 0.000 0.958 8 G HN 2.570 nan 8.290 nan 0.000 0.543 9 A N -1.907 120.331 122.820 -0.971 0.000 1.758 9 A HA 0.036 4.356 4.320 0.000 0.000 0.226 9 A C 0.004 177.040 177.584 -0.912 0.000 1.327 9 A CA 1.548 53.135 52.037 -0.750 0.000 0.681 9 A CB -1.814 16.922 19.000 -0.440 0.000 1.173 9 A HN 1.876 nan 8.150 nan 0.000 0.234 10 W N 1.543 122.442 121.300 -0.669 0.000 2.429 10 W HA 0.575 5.235 4.660 -0.000 0.000 0.314 10 W C 0.661 176.642 176.519 -0.896 0.000 1.062 10 W CA 0.472 57.229 57.345 -0.980 0.000 1.211 10 W CB 1.916 30.435 29.460 -1.568 0.000 1.305 10 W HN 1.831 nan 8.180 nan 0.000 0.476 11 G N 1.181 109.451 108.800 -0.883 0.000 2.291 11 G HA2 0.300 4.260 3.960 0.000 0.000 0.249 11 G HA3 0.300 4.260 3.960 0.000 0.000 0.249 11 G C -0.799 173.906 174.900 -0.325 0.000 1.340 11 G CA -0.307 44.505 45.100 -0.481 0.000 1.017 11 G HN 0.665 nan 8.290 nan 0.000 0.470 12 G N -1.329 107.412 108.800 -0.098 0.000 2.820 12 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 12 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 12 G C 0.273 175.148 174.900 -0.041 0.000 1.323 12 G CA 0.076 45.159 45.100 -0.028 0.000 1.055 12 G HN 0.571 nan 8.290 nan 0.000 0.520 13 N N -0.263 118.430 118.700 -0.011 0.000 2.299 13 N HA 0.064 4.804 4.740 0.000 0.000 0.187 13 N C 1.294 176.808 175.510 0.007 0.000 1.099 13 N CA 0.249 53.288 53.050 -0.018 0.000 0.867 13 N CB 0.825 39.305 38.487 -0.013 0.000 0.974 13 N HN 0.505 nan 8.380 nan 0.000 0.477 14 G N 0.032 108.853 108.800 0.035 0.000 2.631 14 G HA2 0.405 4.365 3.960 0.000 0.000 0.271 14 G HA3 0.405 4.365 3.960 0.000 0.000 0.271 14 G C 0.730 175.662 174.900 0.054 0.000 1.302 14 G CA 0.349 45.481 45.100 0.053 0.000 1.002 14 G HN 0.324 nan 8.290 nan 0.000 0.519 15 G N -1.167 107.670 108.800 0.062 0.000 2.682 15 G HA2 0.206 4.166 3.960 0.000 0.000 0.256 15 G HA3 0.206 4.166 3.960 0.000 0.000 0.256 15 G C 0.305 175.241 174.900 0.059 0.000 1.333 15 G CA 0.755 45.897 45.100 0.069 0.000 0.904 15 G HN 2.126 nan 8.290 nan 0.000 0.569 16 S N -0.838 114.911 115.700 0.081 0.000 2.638 16 S HA 0.892 5.362 4.470 0.000 0.000 0.302 16 S C 0.287 174.939 174.600 0.088 0.000 1.096 16 S CA 0.377 58.620 58.200 0.072 0.000 0.953 16 S CB 1.886 65.132 63.200 0.077 0.000 1.107 16 S HN 2.428 nan 8.310 nan 0.000 0.503 17 A N 1.150 123.997 122.820 0.045 0.000 2.407 17 A HA 0.631 4.951 4.320 0.000 0.000 0.248 17 A C -0.207 177.434 177.584 0.096 0.000 1.082 17 A CA -0.539 51.492 52.037 -0.011 0.000 0.785 17 A CB -0.626 18.352 19.000 -0.036 0.000 1.020 17 A HN 1.249 nan 8.150 nan 0.000 0.489 18 F N -0.402 119.536 119.950 -0.020 0.000 2.620 18 F HA 0.846 5.373 4.527 0.000 0.000 0.320 18 F C -0.819 174.947 175.800 -0.057 0.000 1.069 18 F CA -1.188 56.780 58.000 -0.053 0.000 0.953 18 F CB 2.047 40.937 39.000 -0.184 0.000 1.322 18 F HN 0.414 nan 8.300 nan 0.000 0.479 19 D N 2.743 123.286 120.400 0.239 0.000 2.301 19 D HA 0.161 4.801 4.640 0.000 0.000 0.203 19 D C -0.321 176.156 176.300 0.295 0.000 1.300 19 D CA -0.260 53.882 54.000 0.237 0.000 0.899 19 D CB 1.354 42.243 40.800 0.148 0.000 1.597 19 D HN 0.824 nan 8.370 nan 0.000 0.538 20 M N 1.426 121.231 119.600 0.343 0.000 2.502 20 M HA 0.437 4.917 4.480 0.000 0.000 0.243 20 M C 1.116 177.420 176.300 0.006 0.000 1.130 20 M CA 0.578 56.032 55.300 0.258 0.000 1.055 20 M CB 0.268 33.071 32.600 0.339 0.000 1.457 20 M HN 0.353 nan 8.290 nan 0.000 0.488 21 G N 1.965 110.727 108.800 -0.063 0.000 2.804 21 G HA2 -0.186 3.774 3.960 0.000 0.000 0.230 21 G HA3 -0.186 3.774 3.960 0.000 0.000 0.230 21 G C -2.997 171.444 174.900 -0.765 0.000 1.386 21 G CA -0.573 44.209 45.100 -0.530 0.000 0.875 21 G HN 0.367 nan 8.290 nan 0.000 0.557 22 P HA 0.571 nan 4.420 nan 0.000 0.277 22 P C -0.081 177.167 177.300 -0.087 0.000 1.240 22 P CA 0.570 63.416 63.100 -0.424 0.000 0.798 22 P CB 1.487 33.025 31.700 -0.271 0.000 0.979 23 A N 1.763 124.560 122.820 -0.038 0.000 2.313 23 A HA 0.378 4.698 4.320 0.000 0.000 0.323 23 A C 0.438 178.139 177.584 0.195 0.000 1.133 23 A CA -0.512 51.636 52.037 0.184 0.000 0.847 23 A CB 0.218 19.295 19.000 0.130 0.000 1.308 23 A HN 0.572 nan 8.150 nan 0.000 0.475 24 Y N 0.219 120.584 120.300 0.108 0.000 2.206 24 Y HA 0.173 4.723 4.550 0.000 0.000 0.292 24 Y C 1.033 176.979 175.900 0.077 0.000 1.123 24 Y CA 1.819 59.922 58.100 0.006 0.000 1.142 24 Y CB 0.142 38.554 38.460 -0.080 0.000 1.006 24 Y HN 0.546 nan 8.280 nan 0.000 0.518 25 R N 0.712 121.278 120.500 0.111 0.000 2.564 25 R HA 0.287 4.627 4.340 0.000 0.000 0.284 25 R C -1.626 174.784 176.300 0.183 0.000 1.031 25 R CA -0.814 55.314 56.100 0.048 0.000 0.904 25 R CB 1.312 31.618 30.300 0.010 0.000 1.199 25 R HN 0.014 nan 8.270 nan 0.000 0.443 26 I N 5.937 126.594 120.570 0.146 0.000 2.471 26 I HA 0.046 4.216 4.170 0.000 0.000 0.286 26 I C 1.552 177.740 176.117 0.119 0.000 1.079 26 I CA 0.351 61.757 61.300 0.176 0.000 1.398 26 I CB 0.946 39.027 38.000 0.135 0.000 1.403 26 I HN 0.735 nan 8.210 nan 0.000 0.530 27 I N 4.058 124.709 120.570 0.137 0.000 2.628 27 I HA -0.063 4.107 4.170 0.000 0.000 0.255 27 I C 0.723 176.850 176.117 0.017 0.000 1.119 27 I CA 0.728 62.066 61.300 0.063 0.000 1.448 27 I CB 0.243 38.280 38.000 0.061 0.000 1.133 27 I HN 0.747 nan 8.210 nan 0.000 0.438 28 S N -0.709 115.005 115.700 0.024 0.000 2.552 28 S HA 0.626 5.096 4.470 0.000 0.000 0.272 28 S C -1.044 173.521 174.600 -0.058 0.000 1.150 28 S CA -0.800 57.374 58.200 -0.043 0.000 0.849 28 S CB 2.165 65.335 63.200 -0.049 0.000 1.113 28 S HN -0.181 nan 8.310 nan 0.000 0.458 29 V N 1.758 121.581 119.914 -0.151 0.000 2.531 29 V HA 0.631 4.751 4.120 0.000 0.000 0.301 29 V C -0.522 175.446 176.094 -0.210 0.000 1.034 29 V CA -0.561 61.614 62.300 -0.207 0.000 0.865 29 V CB 1.780 33.376 31.823 -0.378 0.000 0.995 29 V HN 0.978 nan 8.190 nan 0.000 0.424 30 K N 4.846 125.149 120.400 -0.163 0.000 2.507 30 K HA 0.625 4.945 4.320 0.000 0.000 0.253 30 K C -1.365 175.145 176.600 -0.150 0.000 0.969 30 K CA -0.630 55.539 56.287 -0.196 0.000 0.908 30 K CB 1.051 33.460 32.500 -0.151 0.000 1.127 30 K HN 0.587 nan 8.250 nan 0.000 0.437 31 I N 5.170 125.612 120.570 -0.212 0.000 2.312 31 I HA 0.232 4.402 4.170 0.000 0.000 0.291 31 I C -0.484 175.579 176.117 -0.091 0.000 1.031 31 I CA -0.199 61.053 61.300 -0.079 0.000 1.293 31 I CB 0.445 38.398 38.000 -0.078 0.000 1.403 31 I HN 0.415 nan 8.210 nan 0.000 0.484 32 F N 5.205 125.190 119.950 0.058 0.000 2.411 32 F HA 0.529 5.056 4.527 -0.000 0.000 0.350 32 F C 0.723 176.605 175.800 0.136 0.000 1.114 32 F CA -0.050 58.017 58.000 0.110 0.000 1.135 32 F CB 1.148 40.220 39.000 0.119 0.000 1.120 32 F HN 0.517 nan 8.300 nan 0.000 0.495 33 S N 1.422 117.310 115.700 0.313 0.000 2.541 33 S HA 0.875 5.345 4.470 0.000 0.000 0.271 33 S C -0.427 174.293 174.600 0.199 0.000 1.133 33 S CA -0.384 57.945 58.200 0.215 0.000 0.876 33 S CB 1.714 65.002 63.200 0.147 0.000 1.105 33 S HN 0.754 nan 8.310 nan 0.000 0.470 34 G N 1.079 109.938 108.800 0.098 0.000 3.267 34 G HA2 0.384 4.344 3.960 0.000 0.000 0.200 34 G HA3 0.384 4.344 3.960 0.000 0.000 0.200 34 G C 0.082 174.979 174.900 -0.004 0.000 1.603 34 G CA 0.224 45.366 45.100 0.070 0.000 0.753 34 G HN 0.750 nan 8.290 nan 0.000 0.755 35 D N -0.701 119.654 120.400 -0.074 0.000 2.347 35 D HA 0.154 4.794 4.640 0.000 0.000 0.213 35 D C 0.774 176.880 176.300 -0.325 0.000 0.985 35 D CA 0.206 54.120 54.000 -0.143 0.000 0.879 35 D CB 0.502 41.258 40.800 -0.074 0.000 0.919 35 D HN 0.186 nan 8.370 nan 0.000 0.526 36 V N -0.043 119.614 119.914 -0.427 0.000 3.141 36 V HA 0.302 4.423 4.120 0.000 0.000 0.312 36 V C -0.550 175.423 176.094 -0.202 0.000 1.157 36 V CA -1.231 60.782 62.300 -0.478 0.000 1.041 36 V CB 2.727 33.935 31.823 -1.026 0.000 1.071 36 V HN -0.122 nan 8.190 nan 0.000 0.441 37 V N 2.494 122.355 119.914 -0.088 0.000 2.387 37 V HA 0.143 4.263 4.120 0.000 0.000 0.260 37 V C 0.449 176.630 176.094 0.146 0.000 1.054 37 V CA 0.203 62.544 62.300 0.068 0.000 0.967 37 V CB 0.482 32.376 31.823 0.119 0.000 1.036 37 V HN 0.980 nan 8.190 nan 0.000 0.481 38 D N 3.197 123.731 120.400 0.224 0.000 2.120 38 D HA 0.337 4.977 4.640 0.000 0.000 0.202 38 D C 0.785 177.240 176.300 0.258 0.000 0.972 38 D CA 1.525 55.736 54.000 0.352 0.000 0.837 38 D CB 0.218 41.229 40.800 0.351 0.000 0.989 38 D HN 0.743 nan 8.370 nan 0.000 0.469 39 A N -0.890 122.061 122.820 0.218 0.000 2.586 39 A HA 0.609 4.929 4.320 0.000 0.000 0.290 39 A C -1.836 175.784 177.584 0.060 0.000 1.086 39 A CA -0.638 51.418 52.037 0.033 0.000 0.665 39 A CB 1.188 20.108 19.000 -0.132 0.000 1.279 39 A HN -0.097 nan 8.150 nan 0.000 0.423 40 V N 1.575 121.379 119.914 -0.183 0.000 2.638 40 V HA 0.451 4.571 4.120 0.000 0.000 0.306 40 V C -1.369 174.544 176.094 -0.300 0.000 1.052 40 V CA -0.715 61.512 62.300 -0.121 0.000 0.885 40 V CB 2.019 33.769 31.823 -0.122 0.000 0.999 40 V HN 0.863 nan 8.190 nan 0.000 0.424 41 D N 2.951 123.305 120.400 -0.077 0.000 2.198 41 D HA 0.553 5.193 4.640 0.000 0.000 0.245 41 D C -0.663 175.567 176.300 -0.117 0.000 1.079 41 D CA -0.029 53.916 54.000 -0.092 0.000 0.854 41 D CB 2.373 43.242 40.800 0.115 0.000 1.148 41 D HN 0.255 nan 8.370 nan 0.000 0.456 42 V N 1.866 121.716 119.914 -0.108 0.000 2.487 42 V HA 0.435 4.555 4.120 0.000 0.000 0.298 42 V C 0.381 176.613 176.094 0.230 0.000 1.028 42 V CA -0.773 61.569 62.300 0.070 0.000 0.860 42 V CB 1.735 33.659 31.823 0.167 0.000 0.991 42 V HN 0.666 nan 8.190 nan 0.000 0.427 43 T N 2.774 117.448 114.554 0.200 0.000 2.823 43 T HA 0.888 5.238 4.350 0.000 0.000 0.279 43 T C -0.858 174.007 174.700 0.276 0.000 0.998 43 T CA -0.473 61.714 62.100 0.146 0.000 0.994 43 T CB 1.388 70.260 68.868 0.006 0.000 0.960 43 T HN 0.751 nan 8.240 nan 0.000 0.448 44 F N -0.791 119.200 119.950 0.068 0.000 2.686 44 F HA 0.753 5.280 4.527 0.000 0.000 0.311 44 F C -0.360 175.518 175.800 0.130 0.000 1.128 44 F CA -1.185 56.878 58.000 0.104 0.000 0.946 44 F CB 0.800 39.882 39.000 0.137 0.000 1.336 44 F HN 0.745 nan 8.300 nan 0.000 0.457 45 T N -0.835 113.894 114.554 0.293 0.000 2.928 45 T HA 0.626 4.976 4.350 0.000 0.000 0.284 45 T C -1.582 173.373 174.700 0.424 0.000 1.008 45 T CA -0.542 61.698 62.100 0.232 0.000 1.057 45 T CB 1.685 70.683 68.868 0.217 0.000 1.018 45 T HN 1.017 nan 8.240 nan 0.000 0.493 46 Y N 1.868 122.254 120.300 0.142 0.000 2.278 46 Y HA 0.318 4.868 4.550 -0.000 0.000 0.328 46 Y C -1.148 174.853 175.900 0.169 0.000 1.166 46 Y CA -1.241 56.977 58.100 0.198 0.000 1.211 46 Y CB 0.445 39.121 38.460 0.360 0.000 1.167 46 Y HN 0.847 nan 8.280 nan 0.000 0.434 47 Y N 4.077 124.198 120.300 -0.299 0.000 3.078 47 Y HA -0.213 4.337 4.550 -0.000 0.000 0.202 47 Y C 1.405 177.215 175.900 -0.150 0.000 1.322 47 Y CA 1.705 59.620 58.100 -0.308 0.000 1.118 47 Y CB -1.248 36.943 38.460 -0.448 0.000 1.343 47 Y HN 1.139 nan 8.280 nan 0.000 0.499 48 G N -0.921 107.834 108.800 -0.075 0.000 2.176 48 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 48 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 48 G C 0.186 175.093 174.900 0.012 0.000 0.979 48 G CA 0.232 45.309 45.100 -0.037 0.000 0.641 48 G HN 0.456 nan 8.290 nan 0.000 0.530 49 K N 0.647 121.080 120.400 0.055 0.000 2.328 49 K HA 0.634 4.954 4.320 0.000 0.000 0.246 49 K C 0.076 176.691 176.600 0.025 0.000 0.955 49 K CA -0.142 56.177 56.287 0.054 0.000 0.817 49 K CB 1.840 34.399 32.500 0.099 0.000 1.208 49 K HN 0.274 nan 8.250 nan 0.000 0.432 50 T N -0.697 113.837 114.554 -0.032 0.000 2.837 50 T HA 0.413 4.763 4.350 0.000 0.000 0.285 50 T C -0.335 174.239 174.700 -0.209 0.000 0.984 50 T CA -0.818 61.217 62.100 -0.109 0.000 1.049 50 T CB 1.265 70.090 68.868 -0.073 0.000 0.947 50 T HN 0.339 nan 8.240 nan 0.000 0.472 51 E N 1.848 121.773 120.200 -0.459 0.000 2.367 51 E HA 0.573 4.923 4.350 0.000 0.000 0.273 51 E C -0.709 175.547 176.600 -0.573 0.000 0.903 51 E CA -0.815 55.247 56.400 -0.563 0.000 0.764 51 E CB 2.393 31.585 29.700 -0.847 0.000 1.252 51 E HN 0.935 nan 8.360 nan 0.000 0.446 52 T N -1.105 113.280 114.554 -0.281 0.000 2.912 52 T HA 0.598 4.948 4.350 0.000 0.000 0.299 52 T C 0.415 175.076 174.700 -0.066 0.000 1.052 52 T CA -0.835 61.191 62.100 -0.122 0.000 0.996 52 T CB 2.445 71.260 68.868 -0.088 0.000 1.070 52 T HN 0.166 nan 8.240 nan 0.000 0.465 53 R N 0.004 120.454 120.500 -0.083 0.000 2.144 53 R HA 0.233 4.573 4.340 0.000 0.000 0.195 53 R C -0.034 176.017 176.300 -0.415 0.000 1.077 53 R CA 0.454 56.403 56.100 -0.251 0.000 1.120 53 R CB -1.218 28.863 30.300 -0.365 0.000 1.060 53 R HN 1.038 nan 8.270 nan 0.000 0.520 54 H N -0.260 118.396 119.070 -0.691 0.000 3.379 54 H HA -0.188 4.368 4.556 0.000 0.000 0.298 54 H C -1.412 173.526 175.328 -0.650 0.000 0.834 54 H CA 0.288 55.991 56.048 -0.575 0.000 0.911 54 H CB -1.131 28.450 29.762 -0.301 0.000 1.500 54 H HN 0.073 nan 8.280 nan 0.000 0.324 55 F N 4.090 123.628 119.950 -0.688 0.000 2.411 55 F HA 0.466 4.993 4.527 0.000 0.000 0.352 55 F C 1.294 176.746 175.800 -0.580 0.000 1.123 55 F CA -0.045 57.539 58.000 -0.694 0.000 1.044 55 F CB 2.111 40.328 39.000 -1.304 0.000 1.135 55 F HN 0.805 nan 8.300 nan 0.000 0.461 56 G N 2.125 110.887 108.800 -0.062 0.000 2.467 56 G HA2 0.336 4.296 3.960 0.000 0.000 0.242 56 G HA3 0.336 4.296 3.960 0.000 0.000 0.242 56 G C 0.089 175.053 174.900 0.107 0.000 1.127 56 G CA -0.283 44.841 45.100 0.040 0.000 0.924 56 G HN 1.624 nan 8.290 nan 0.000 0.499 57 G N -0.817 108.076 108.800 0.154 0.000 2.728 57 G HA2 0.276 4.236 3.960 0.000 0.000 0.686 57 G HA3 0.276 4.236 3.960 0.000 0.000 0.686 57 G C 0.478 175.416 174.900 0.063 0.000 1.337 57 G CA 0.191 45.332 45.100 0.069 0.000 0.861 57 G HN 1.746 nan 8.290 nan 0.000 0.597 58 S N 0.210 115.863 115.700 -0.079 0.000 2.580 58 S HA 0.610 5.080 4.470 0.000 0.000 0.261 58 S C 1.126 175.700 174.600 -0.044 0.000 1.366 58 S CA 1.531 59.625 58.200 -0.176 0.000 0.996 58 S CB 0.829 63.935 63.200 -0.155 0.000 0.902 58 S HN 2.621 nan 8.310 nan 0.000 0.566 59 G N -0.807 107.998 108.800 0.008 0.000 2.784 59 G HA2 0.483 4.443 3.960 0.000 0.000 0.686 59 G HA3 0.483 4.443 3.960 0.000 0.000 0.686 59 G C 0.037 175.064 174.900 0.213 0.000 1.156 59 G CA -0.470 44.716 45.100 0.144 0.000 0.757 59 G HN 1.883 nan 8.290 nan 0.000 0.642 60 G N -0.259 108.678 108.800 0.228 0.000 2.760 60 G HA2 0.394 4.354 3.960 0.000 0.000 0.246 60 G HA3 0.394 4.354 3.960 0.000 0.000 0.246 60 G C -0.014 175.059 174.900 0.287 0.000 1.359 60 G CA 0.474 45.731 45.100 0.262 0.000 0.861 60 G HN 2.050 nan 8.290 nan 0.000 0.541 61 T N 3.698 118.370 114.554 0.196 0.000 2.824 61 T HA 0.690 5.040 4.350 0.000 0.000 0.280 61 T C -2.231 172.294 174.700 -0.291 0.000 0.995 61 T CA -0.594 61.504 62.100 -0.003 0.000 1.009 61 T CB 2.204 71.033 68.868 -0.064 0.000 0.955 61 T HN 0.632 nan 8.240 nan 0.000 0.452 62 P HA 0.341 nan 4.420 nan 0.000 0.279 62 P C -1.269 175.452 177.300 -0.965 0.000 1.239 62 P CA -0.537 61.929 63.100 -1.057 0.000 0.789 62 P CB 0.446 31.532 31.700 -1.023 0.000 0.933 63 H N -0.500 118.190 119.070 -0.633 0.000 2.860 63 H HA 0.354 4.910 4.556 0.000 0.000 0.312 63 H C -0.250 174.776 175.328 -0.502 0.000 0.995 63 H CA -0.473 55.222 56.048 -0.588 0.000 1.311 63 H CB 0.985 30.073 29.762 -1.124 0.000 1.478 63 H HN 0.382 nan 8.280 nan 0.000 0.508 64 E N 3.743 123.792 120.200 -0.250 0.000 2.167 64 E HA 0.296 4.646 4.350 0.000 0.000 0.284 64 E C -0.525 175.960 176.600 -0.192 0.000 1.016 64 E CA -0.560 55.713 56.400 -0.212 0.000 0.817 64 E CB 0.739 30.340 29.700 -0.164 0.000 1.080 64 E HN 0.541 nan 8.360 nan 0.000 0.397 65 I N 4.870 125.267 120.570 -0.289 0.000 2.315 65 I HA 0.206 4.376 4.170 0.000 0.000 0.291 65 I C -0.638 175.315 176.117 -0.273 0.000 1.006 65 I CA -0.796 60.224 61.300 -0.467 0.000 1.265 65 I CB 1.374 38.955 38.000 -0.699 0.000 1.387 65 I HN 0.218 nan 8.210 nan 0.000 0.475 66 V N 7.545 127.353 119.914 -0.177 0.000 2.417 66 V HA 0.377 4.497 4.120 0.000 0.000 0.291 66 V C 0.073 176.129 176.094 -0.064 0.000 1.024 66 V CA -0.629 61.616 62.300 -0.092 0.000 0.861 66 V CB 1.778 33.573 31.823 -0.047 0.000 0.985 66 V HN 0.490 nan 8.190 nan 0.000 0.436 67 L N 5.235 126.420 121.223 -0.063 0.000 2.265 67 L HA 0.421 4.761 4.340 0.000 0.000 0.288 67 L C 0.658 177.490 176.870 -0.063 0.000 1.058 67 L CA -0.107 54.696 54.840 -0.062 0.000 0.809 67 L CB 0.887 42.901 42.059 -0.074 0.000 1.179 67 L HN 0.694 nan 8.230 nan 0.000 0.429 68 Q N 1.333 121.097 119.800 -0.060 0.000 2.335 68 Q HA -0.005 4.335 4.340 0.000 0.000 0.180 68 Q C 0.769 176.704 176.000 -0.108 0.000 1.101 68 Q CA -0.456 55.311 55.803 -0.059 0.000 1.165 68 Q CB 0.694 29.413 28.738 -0.032 0.000 1.220 68 Q HN 0.516 nan 8.270 nan 0.000 0.626 69 E N 0.414 120.565 120.200 -0.082 0.000 2.037 69 E HA -0.181 4.169 4.350 0.000 0.000 0.214 69 E C 1.048 177.548 176.600 -0.167 0.000 1.041 69 E CA 2.032 58.380 56.400 -0.087 0.000 0.872 69 E CB -0.646 29.027 29.700 -0.044 0.000 0.785 69 E HN 0.709 nan 8.360 nan 0.000 0.476 70 G N 0.238 108.936 108.800 -0.169 0.000 3.814 70 G HA2 0.116 4.076 3.960 0.000 0.000 0.293 70 G HA3 0.116 4.076 3.960 0.000 0.000 0.293 70 G C -0.510 174.115 174.900 -0.459 0.000 1.243 70 G CA -0.297 44.657 45.100 -0.243 0.000 1.053 70 G HN 0.166 nan 8.290 nan 0.000 0.562 71 E N 0.311 120.168 120.200 -0.572 0.000 2.179 71 E HA 0.587 4.937 4.350 0.000 0.000 0.275 71 E C -1.230 174.969 176.600 -0.669 0.000 0.945 71 E CA -0.710 55.435 56.400 -0.426 0.000 0.792 71 E CB 1.247 30.844 29.700 -0.171 0.000 1.125 71 E HN 0.295 nan 8.360 nan 0.000 0.397 72 Y N 1.957 122.280 120.300 0.037 0.000 2.553 72 Y HA 0.314 4.864 4.550 0.000 0.000 0.347 72 Y C -0.351 175.585 175.900 0.060 0.000 1.019 72 Y CA -1.124 56.994 58.100 0.030 0.000 1.032 72 Y CB 1.418 39.889 38.460 0.017 0.000 1.284 72 Y HN 0.345 nan 8.280 nan 0.000 0.466 73 L N 3.406 124.767 121.223 0.229 0.000 2.369 73 L HA 0.203 4.543 4.340 0.000 0.000 0.279 73 L C 0.669 177.660 176.870 0.202 0.000 1.108 73 L CA -0.336 54.627 54.840 0.206 0.000 0.852 73 L CB 0.398 42.565 42.059 0.181 0.000 1.169 73 L HN 0.681 nan 8.230 nan 0.000 0.452 74 V N -0.240 119.791 119.914 0.194 0.000 3.176 74 V HA 0.641 4.761 4.120 0.000 0.000 0.332 74 V C 0.380 176.553 176.094 0.132 0.000 1.414 74 V CA 0.080 62.467 62.300 0.145 0.000 1.133 74 V CB 0.351 32.247 31.823 0.121 0.000 1.088 74 V HN 0.740 nan 8.190 nan 0.000 0.473 75 G N 0.386 109.293 108.800 0.177 0.000 2.752 75 G HA2 0.592 4.552 3.960 0.000 0.000 0.298 75 G HA3 0.592 4.552 3.960 0.000 0.000 0.298 75 G C -1.694 173.294 174.900 0.147 0.000 1.434 75 G CA -0.545 44.629 45.100 0.123 0.000 1.004 75 G HN 0.266 nan 8.290 nan 0.000 0.560 76 M N 1.748 121.353 119.600 0.008 0.000 2.393 76 M HA 0.718 5.198 4.480 0.000 0.000 0.299 76 M C -1.526 174.572 176.300 -0.336 0.000 1.103 76 M CA -0.803 54.375 55.300 -0.202 0.000 0.910 76 M CB 2.348 34.908 32.600 -0.067 0.000 1.659 76 M HN 0.452 nan 8.290 nan 0.000 0.445 77 K N 2.185 122.268 120.400 -0.528 0.000 2.527 77 K HA 0.840 5.160 4.320 0.000 0.000 0.260 77 K C -1.206 174.829 176.600 -0.942 0.000 0.937 77 K CA -0.602 55.238 56.287 -0.746 0.000 0.826 77 K CB 2.715 34.925 32.500 -0.482 0.000 1.359 77 K HN 0.944 nan 8.250 nan 0.000 0.434 78 G N 1.294 109.194 108.800 -1.499 0.000 2.490 78 G HA2 0.347 4.307 3.960 0.000 0.000 0.308 78 G HA3 0.347 4.307 3.960 0.000 0.000 0.308 78 G C -1.743 172.788 174.900 -0.615 0.000 1.286 78 G CA -0.610 43.955 45.100 -0.892 0.000 0.825 78 G HN 0.449 nan 8.290 nan 0.000 0.479 79 E N -0.598 119.557 120.200 -0.074 0.000 2.314 79 E HA 0.525 4.875 4.350 0.000 0.000 0.272 79 E C -1.553 175.224 176.600 0.296 0.000 0.884 79 E CA -0.659 55.782 56.400 0.068 0.000 0.753 79 E CB 2.710 32.358 29.700 -0.087 0.000 1.213 79 E HN 0.523 nan 8.360 nan 0.000 0.432 80 F N -0.490 119.581 119.950 0.202 0.000 2.522 80 F HA 0.927 5.454 4.527 -0.000 0.000 0.324 80 F C 0.182 176.035 175.800 0.089 0.000 1.077 80 F CA -0.673 57.413 58.000 0.142 0.000 0.944 80 F CB 1.976 41.059 39.000 0.140 0.000 1.175 80 F HN 0.524 nan 8.300 nan 0.000 0.468 81 G N 1.091 110.005 108.800 0.191 0.000 2.495 81 G HA2 0.174 4.134 3.960 0.000 0.000 0.294 81 G HA3 0.174 4.134 3.960 0.000 0.000 0.294 81 G C -2.273 172.710 174.900 0.137 0.000 1.397 81 G CA -1.212 43.944 45.100 0.093 0.000 0.790 81 G HN 0.764 nan 8.290 nan 0.000 0.486 82 N N 0.014 118.776 118.700 0.102 0.000 2.401 82 N HA 0.225 4.965 4.740 0.000 0.000 0.255 82 N C -1.476 174.100 175.510 0.110 0.000 1.110 82 N CA -0.200 52.917 53.050 0.112 0.000 0.949 82 N CB 0.631 39.164 38.487 0.077 0.000 1.110 82 N HN 0.427 nan 8.380 nan 0.000 0.490 83 Y N 4.015 124.307 120.300 -0.015 0.000 2.593 83 Y HA 0.192 4.742 4.550 -0.000 0.000 0.331 83 Y C 0.000 175.908 175.900 0.013 0.000 0.986 83 Y CA -0.339 57.695 58.100 -0.109 0.000 1.262 83 Y CB -0.450 37.932 38.460 -0.129 0.000 1.098 83 Y HN 0.731 nan 8.280 nan 0.000 0.506 84 H N 3.332 122.301 119.070 -0.169 0.000 2.713 84 H HA -0.211 4.345 4.556 0.000 0.000 0.311 84 H C 1.306 176.623 175.328 -0.018 0.000 1.175 84 H CA 1.043 56.998 56.048 -0.156 0.000 1.143 84 H CB -1.012 28.562 29.762 -0.314 0.000 1.434 84 H HN 1.057 nan 8.280 nan 0.000 0.418 85 G N -1.819 107.056 108.800 0.124 0.000 2.184 85 G HA2 -0.193 3.767 3.960 0.000 0.000 0.206 85 G HA3 -0.193 3.767 3.960 0.000 0.000 0.206 85 G C -0.079 174.901 174.900 0.134 0.000 0.995 85 G CA -0.103 45.066 45.100 0.114 0.000 0.651 85 G HN 0.476 nan 8.290 nan 0.000 0.511 86 V N 1.183 121.207 119.914 0.183 0.000 2.588 86 V HA 0.580 4.700 4.120 0.000 0.000 0.304 86 V C 0.456 176.677 176.094 0.211 0.000 1.042 86 V CA -0.872 61.548 62.300 0.200 0.000 0.877 86 V CB 2.089 34.068 31.823 0.261 0.000 0.996 86 V HN 0.271 nan 8.190 nan 0.000 0.425 87 V N 6.262 126.281 119.914 0.176 0.000 2.397 87 V HA 0.367 4.487 4.120 0.000 0.000 0.262 87 V C 0.191 176.405 176.094 0.199 0.000 1.047 87 V CA 0.153 62.567 62.300 0.190 0.000 1.003 87 V CB 0.858 32.785 31.823 0.173 0.000 1.037 87 V HN 0.742 nan 8.190 nan 0.000 0.480 88 V N 3.353 123.400 119.914 0.221 0.000 3.141 88 V HA 0.639 4.759 4.120 0.000 0.000 0.312 88 V C -0.212 176.009 176.094 0.210 0.000 1.157 88 V CA -1.020 61.405 62.300 0.207 0.000 1.041 88 V CB 2.181 34.139 31.823 0.225 0.000 1.071 88 V HN 0.261 nan 8.190 nan 0.000 0.441 89 V N 2.552 122.584 119.914 0.196 0.000 2.403 89 V HA 0.310 4.430 4.120 0.000 0.000 0.265 89 V C 1.629 177.787 176.094 0.107 0.000 1.034 89 V CA 1.239 63.671 62.300 0.220 0.000 1.036 89 V CB -0.039 31.923 31.823 0.231 0.000 1.032 89 V HN 1.215 nan 8.190 nan 0.000 0.478 90 G N 5.323 114.171 108.800 0.079 0.000 2.430 90 G HA2 0.021 3.981 3.960 0.000 0.000 0.216 90 G HA3 0.021 3.981 3.960 0.000 0.000 0.216 90 G C 0.615 175.488 174.900 -0.044 0.000 1.146 90 G CA 0.139 45.211 45.100 -0.047 0.000 0.793 90 G HN 0.569 nan 8.290 nan 0.000 0.537 91 K N -0.627 119.774 120.400 0.001 0.000 2.469 91 K HA 0.692 5.012 4.320 0.000 0.000 0.254 91 K C -1.792 174.792 176.600 -0.026 0.000 0.939 91 K CA -0.658 55.604 56.287 -0.042 0.000 0.812 91 K CB 2.853 35.287 32.500 -0.109 0.000 1.301 91 K HN -0.013 nan 8.250 nan 0.000 0.433 92 L N 1.031 122.225 121.223 -0.047 0.000 2.565 92 L HA 0.618 4.958 4.340 0.000 0.000 0.261 92 L C -1.221 175.586 176.870 -0.106 0.000 0.932 92 L CA -0.325 54.481 54.840 -0.058 0.000 0.878 92 L CB 2.141 44.263 42.059 0.105 0.000 1.333 92 L HN 0.907 nan 8.230 nan 0.000 0.409 93 G N 2.393 111.016 108.800 -0.296 0.000 2.672 93 G HA2 0.768 4.728 3.960 0.000 0.000 0.292 93 G HA3 0.768 4.728 3.960 0.000 0.000 0.292 93 G C -2.101 172.576 174.900 -0.372 0.000 1.375 93 G CA -0.424 44.532 45.100 -0.239 0.000 0.890 93 G HN 0.342 nan 8.290 nan 0.000 0.476 94 F N 0.029 120.052 119.950 0.122 0.000 2.599 94 F HA 0.679 5.206 4.527 0.000 0.000 0.311 94 F C 0.372 176.286 175.800 0.191 0.000 1.076 94 F CA -0.691 57.407 58.000 0.164 0.000 0.937 94 F CB 2.966 42.090 39.000 0.206 0.000 1.282 94 F HN 0.583 nan 8.300 nan 0.000 0.460 95 S N -0.400 115.514 115.700 0.356 0.000 2.526 95 S HA 0.810 5.280 4.470 0.000 0.000 0.293 95 S C -0.561 174.204 174.600 0.275 0.000 1.092 95 S CA -0.672 57.695 58.200 0.279 0.000 0.980 95 S CB 1.725 65.005 63.200 0.134 0.000 1.048 95 S HN 0.753 nan 8.310 nan 0.000 0.483 96 T N -0.861 113.852 114.554 0.264 0.000 2.893 96 T HA 0.401 4.751 4.350 0.000 0.000 0.279 96 T C 1.142 175.931 174.700 0.149 0.000 0.991 96 T CA -0.610 61.614 62.100 0.207 0.000 0.950 96 T CB 0.395 69.388 68.868 0.208 0.000 1.223 96 T HN 0.652 nan 8.240 nan 0.000 0.585 97 N N 0.435 119.216 118.700 0.136 0.000 2.520 97 N HA -0.084 4.656 4.740 0.000 0.000 0.185 97 N C 0.991 176.545 175.510 0.074 0.000 1.068 97 N CA 0.573 53.688 53.050 0.108 0.000 0.911 97 N CB -0.138 38.429 38.487 0.133 0.000 0.961 97 N HN 0.409 nan 8.380 nan 0.000 0.446 98 K N 0.360 120.804 120.400 0.073 0.000 2.287 98 K HA 0.138 4.458 4.320 0.000 0.000 0.199 98 K C 0.757 177.372 176.600 0.025 0.000 1.061 98 K CA 0.737 57.052 56.287 0.046 0.000 0.976 98 K CB 0.559 33.086 32.500 0.045 0.000 0.898 98 K HN 0.530 nan 8.250 nan 0.000 0.492 99 K N -1.210 119.213 120.400 0.038 0.000 2.571 99 K HA 0.381 4.701 4.320 0.000 0.000 0.289 99 K C -1.186 175.373 176.600 -0.069 0.000 1.028 99 K CA -0.703 55.546 56.287 -0.062 0.000 0.895 99 K CB 1.549 33.943 32.500 -0.178 0.000 1.534 99 K HN -0.172 nan 8.250 nan 0.000 0.421 100 S N 0.140 115.728 115.700 -0.187 0.000 2.509 100 S HA 0.613 5.083 4.470 0.000 0.000 0.297 100 S C -1.609 172.817 174.600 -0.290 0.000 1.118 100 S CA -0.517 57.615 58.200 -0.113 0.000 1.074 100 S CB 0.250 63.395 63.200 -0.091 0.000 1.038 100 S HN 0.425 nan 8.310 nan 0.000 0.498 101 Y N 2.090 122.421 120.300 0.052 0.000 2.391 101 Y HA 0.613 5.163 4.550 -0.000 0.000 0.341 101 Y C 0.917 176.694 175.900 -0.206 0.000 0.965 101 Y CA 0.338 58.483 58.100 0.075 0.000 1.067 101 Y CB 1.841 40.482 38.460 0.301 0.000 1.199 101 Y HN 1.094 nan 8.280 nan 0.000 0.450 102 G N 3.130 111.653 108.800 -0.461 0.000 2.542 102 G HA2 -0.178 3.783 3.960 0.000 0.000 0.235 102 G HA3 -0.178 3.783 3.960 0.000 0.000 0.235 102 G C -2.670 171.870 174.900 -0.601 0.000 1.286 102 G CA -0.902 43.432 45.100 -1.276 0.000 0.904 102 G HN 0.569 nan 8.290 nan 0.000 0.577 103 P HA 0.667 nan 4.420 nan 0.000 0.276 103 P C -0.789 176.026 177.300 -0.809 0.000 1.261 103 P CA -0.291 62.417 63.100 -0.652 0.000 0.800 103 P CB 0.331 31.814 31.700 -0.361 0.000 1.066 104 F N -0.735 119.120 119.950 -0.158 0.000 2.508 104 F HA 0.655 5.182 4.527 0.000 0.000 0.325 104 F C 1.005 176.713 175.800 -0.153 0.000 1.090 104 F CA -0.041 57.811 58.000 -0.246 0.000 0.945 104 F CB 1.953 40.705 39.000 -0.413 0.000 1.156 104 F HN 0.698 nan 8.300 nan 0.000 0.463 105 G N 2.270 111.088 108.800 0.030 0.000 2.697 105 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 105 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 105 G C -0.889 173.976 174.900 -0.057 0.000 1.179 105 G CA -1.017 44.069 45.100 -0.024 0.000 0.765 105 G HN 0.637 nan 8.290 nan 0.000 0.649 106 N N -0.387 118.269 118.700 -0.074 0.000 2.238 106 N HA 0.202 4.942 4.740 0.000 0.000 0.235 106 N C -0.042 175.423 175.510 -0.074 0.000 1.209 106 N CA 0.236 53.248 53.050 -0.063 0.000 0.879 106 N CB 1.343 39.809 38.487 -0.034 0.000 1.136 106 N HN 0.525 nan 8.380 nan 0.000 0.517 107 T N 0.456 114.948 114.554 -0.103 0.000 2.821 107 T HA 0.429 4.779 4.350 0.000 0.000 0.307 107 T C 0.761 175.417 174.700 -0.073 0.000 1.034 107 T CA -0.604 61.442 62.100 -0.089 0.000 0.953 107 T CB 1.416 70.199 68.868 -0.142 0.000 0.968 107 T HN 0.140 nan 8.240 nan 0.000 0.462 108 G N 1.722 110.484 108.800 -0.064 0.000 2.614 108 G HA2 0.564 4.524 3.960 0.000 0.000 0.239 108 G HA3 0.564 4.524 3.960 0.000 0.000 0.239 108 G C 0.342 175.197 174.900 -0.076 0.000 1.240 108 G CA 0.167 45.222 45.100 -0.074 0.000 0.842 108 G HN 0.958 nan 8.290 nan 0.000 0.584 109 G N -1.196 107.538 108.800 -0.110 0.000 2.529 109 G HA2 0.450 4.410 3.960 0.000 0.000 0.238 109 G HA3 0.450 4.410 3.960 0.000 0.000 0.238 109 G C -0.673 174.078 174.900 -0.248 0.000 1.207 109 G CA -0.263 44.744 45.100 -0.156 0.000 0.928 109 G HN 0.706 nan 8.290 nan 0.000 0.495 110 T N 3.767 118.041 114.554 -0.467 0.000 2.752 110 T HA 0.490 4.840 4.350 0.000 0.000 0.295 110 T C -2.238 172.174 174.700 -0.481 0.000 0.923 110 T CA -0.370 61.388 62.100 -0.571 0.000 1.112 110 T CB 1.342 69.632 68.868 -0.964 0.000 0.884 110 T HN 0.331 nan 8.240 nan 0.000 0.525 111 P HA 0.381 nan 4.420 nan 0.000 0.274 111 P C -0.868 176.470 177.300 0.063 0.000 1.231 111 P CA -0.503 62.525 63.100 -0.120 0.000 0.790 111 P CB 0.514 32.125 31.700 -0.149 0.000 0.951 112 F N -1.147 118.722 119.950 -0.135 0.000 2.629 112 F HA 0.810 5.337 4.527 -0.000 0.000 0.316 112 F C -1.095 174.471 175.800 -0.390 0.000 1.081 112 F CA -1.054 56.769 58.000 -0.295 0.000 0.954 112 F CB 1.713 40.350 39.000 -0.606 0.000 1.337 112 F HN 0.399 nan 8.300 nan 0.000 0.474 113 S N 1.903 117.370 115.700 -0.389 0.000 2.543 113 S HA 0.659 5.129 4.470 0.000 0.000 0.273 113 S C -1.919 172.522 174.600 -0.264 0.000 1.152 113 S CA -0.656 57.314 58.200 -0.382 0.000 0.910 113 S CB 1.643 64.695 63.200 -0.247 0.000 1.105 113 S HN 1.172 nan 8.310 nan 0.000 0.465 114 L N 2.891 123.981 121.223 -0.222 0.000 2.462 114 L HA 0.563 4.903 4.340 0.000 0.000 0.255 114 L C -2.836 174.021 176.870 -0.022 0.000 1.076 114 L CA -1.478 53.316 54.840 -0.076 0.000 0.920 114 L CB 1.295 43.340 42.059 -0.023 0.000 1.214 114 L HN 0.490 nan 8.230 nan 0.000 0.472 115 P HA 0.333 nan 4.420 nan 0.000 0.279 115 P C -0.714 176.607 177.300 0.035 0.000 1.239 115 P CA 0.081 63.186 63.100 0.007 0.000 0.789 115 P CB 1.209 32.905 31.700 -0.007 0.000 0.933 116 I N 2.111 122.708 120.570 0.046 0.000 2.464 116 I HA 0.261 4.431 4.170 0.000 0.000 0.277 116 I C 1.293 177.435 176.117 0.040 0.000 1.040 116 I CA -0.624 60.707 61.300 0.052 0.000 1.153 116 I CB 1.446 39.486 38.000 0.067 0.000 1.274 116 I HN 0.320 nan 8.210 nan 0.000 0.469 117 A N 4.923 127.762 122.820 0.031 0.000 1.969 117 A HA 0.399 4.719 4.320 0.000 0.000 0.218 117 A C 1.136 178.732 177.584 0.020 0.000 1.169 117 A CA 1.238 53.290 52.037 0.024 0.000 0.635 117 A CB 0.085 19.097 19.000 0.020 0.000 0.810 117 A HN 0.692 nan 8.150 nan 0.000 0.445 118 A N -1.995 120.836 122.820 0.018 0.000 2.427 118 A HA 0.654 4.974 4.320 0.000 0.000 0.298 118 A C 0.221 177.806 177.584 0.002 0.000 1.036 118 A CA 0.165 52.205 52.037 0.006 0.000 0.701 118 A CB 0.473 19.475 19.000 0.003 0.000 1.250 118 A HN 2.118 nan 8.150 nan 0.000 0.412 119 G N 1.135 109.924 108.800 -0.019 0.000 2.422 119 G HA2 0.446 4.406 3.960 0.000 0.000 0.607 119 G HA3 0.446 4.406 3.960 0.000 0.000 0.607 119 G C -0.879 174.004 174.900 -0.029 0.000 1.270 119 G CA -0.164 44.917 45.100 -0.031 0.000 0.992 119 G HN 1.776 nan 8.290 nan 0.000 0.499 120 K N -1.133 119.251 120.400 -0.027 0.000 2.522 120 K HA 0.705 5.025 4.320 0.000 0.000 0.275 120 K C -1.221 175.396 176.600 0.029 0.000 1.006 120 K CA -1.061 55.228 56.287 0.002 0.000 0.890 120 K CB 1.675 34.135 32.500 -0.068 0.000 1.475 120 K HN 0.723 nan 8.250 nan 0.000 0.441 121 I N 2.380 122.981 120.570 0.053 0.000 2.342 121 I HA 0.063 4.233 4.170 0.000 0.000 0.291 121 I C 0.914 177.014 176.117 -0.028 0.000 1.010 121 I CA -0.173 61.130 61.300 0.005 0.000 1.308 121 I CB 1.668 39.668 38.000 0.001 0.000 1.400 121 I HN 0.862 nan 8.210 nan 0.000 0.488 122 S N 3.212 118.885 115.700 -0.045 0.000 2.603 122 S HA 0.571 5.042 4.470 0.000 0.000 0.232 122 S C 0.307 174.840 174.600 -0.112 0.000 1.016 122 S CA -0.049 58.125 58.200 -0.043 0.000 0.976 122 S CB 0.655 63.848 63.200 -0.013 0.000 0.921 122 S HN 0.903 nan 8.310 nan 0.000 0.516 123 G N 0.132 108.810 108.800 -0.203 0.000 2.316 123 G HA2 0.464 4.424 3.960 0.000 0.000 0.296 123 G HA3 0.464 4.424 3.960 0.000 0.000 0.296 123 G C -1.962 172.822 174.900 -0.193 0.000 1.399 123 G CA -0.918 44.075 45.100 -0.178 0.000 0.833 123 G HN 0.156 nan 8.290 nan 0.000 0.565 124 F N -0.305 119.862 119.950 0.361 0.000 2.588 124 F HA 0.858 5.385 4.527 -0.000 0.000 0.314 124 F C 0.047 176.113 175.800 0.443 0.000 1.069 124 F CA -0.733 57.494 58.000 0.378 0.000 0.931 124 F CB 2.442 41.639 39.000 0.328 0.000 1.260 124 F HN 0.656 nan 8.300 nan 0.000 0.465 125 F N -0.599 119.479 119.950 0.212 0.000 2.664 125 F HA 1.020 5.547 4.527 -0.000 0.000 0.317 125 F C -0.208 175.131 175.800 -0.768 0.000 1.108 125 F CA -0.951 56.890 58.000 -0.266 0.000 0.957 125 F CB 1.744 40.600 39.000 -0.240 0.000 1.365 125 F HN 0.797 nan 8.300 nan 0.000 0.475 126 G N 0.931 108.797 108.800 -1.556 0.000 2.455 126 G HA2 0.452 4.412 3.960 0.000 0.000 0.223 126 G HA3 0.452 4.412 3.960 0.000 0.000 0.223 126 G C -2.058 172.133 174.900 -1.182 0.000 1.226 126 G CA -1.274 43.026 45.100 -1.333 0.000 0.948 126 G HN 0.784 nan 8.290 nan 0.000 0.478 127 R N -0.748 119.466 120.500 -0.476 0.000 2.744 127 R HA 0.677 5.017 4.340 0.000 0.000 0.279 127 R C -0.596 175.904 176.300 0.332 0.000 0.977 127 R CA -0.415 55.668 56.100 -0.028 0.000 0.906 127 R CB 2.387 32.662 30.300 -0.041 0.000 1.197 127 R HN 1.085 nan 8.270 nan 0.000 0.463 128 G N -0.300 108.707 108.800 0.345 0.000 2.706 128 G HA2 0.605 4.565 3.960 0.000 0.000 0.297 128 G HA3 0.605 4.565 3.960 0.000 0.000 0.297 128 G C -0.781 174.217 174.900 0.162 0.000 1.403 128 G CA -0.217 45.047 45.100 0.274 0.000 0.954 128 G HN 0.665 nan 8.290 nan 0.000 0.500 129 G N 0.106 108.968 108.800 0.104 0.000 3.385 129 G HA2 0.308 4.268 3.960 0.000 0.000 0.179 129 G HA3 0.308 4.268 3.960 0.000 0.000 0.179 129 G C 0.399 175.265 174.900 -0.057 0.000 1.433 129 G CA 0.813 45.930 45.100 0.028 0.000 1.086 129 G HN 0.561 nan 8.290 nan 0.000 0.763 130 D N -1.003 119.270 120.400 -0.211 0.000 2.183 130 D HA 0.183 4.823 4.640 0.000 0.000 0.203 130 D C 0.367 176.345 176.300 -0.537 0.000 0.969 130 D CA 0.775 54.479 54.000 -0.492 0.000 0.842 130 D CB 0.092 40.384 40.800 -0.846 0.000 0.957 130 D HN 0.172 nan 8.370 nan 0.000 0.484 131 F N -0.810 119.208 119.950 0.114 0.000 2.691 131 F HA 0.436 4.963 4.527 -0.000 0.000 0.334 131 F C -0.064 175.803 175.800 0.112 0.000 1.107 131 F CA -1.458 56.608 58.000 0.110 0.000 0.991 131 F CB 1.079 40.150 39.000 0.118 0.000 1.400 131 F HN -0.399 nan 8.300 nan 0.000 0.503 132 I N 1.602 122.366 120.570 0.323 0.000 2.372 132 I HA 0.051 4.221 4.170 0.000 0.000 0.298 132 I C -0.228 176.029 176.117 0.233 0.000 1.137 132 I CA 0.153 61.599 61.300 0.244 0.000 1.314 132 I CB 0.009 38.133 38.000 0.207 0.000 1.444 132 I HN 0.633 nan 8.210 nan 0.000 0.541 133 D N 4.521 125.050 120.400 0.215 0.000 2.144 133 D HA 0.016 4.656 4.640 0.000 0.000 0.199 133 D C 0.730 177.078 176.300 0.080 0.000 0.984 133 D CA 1.181 55.276 54.000 0.159 0.000 0.834 133 D CB 0.251 41.125 40.800 0.124 0.000 0.955 133 D HN 0.670 nan 8.370 nan 0.000 0.465 134 A N -0.701 122.152 122.820 0.056 0.000 2.608 134 A HA 0.662 4.982 4.320 0.000 0.000 0.292 134 A C -1.793 175.756 177.584 -0.057 0.000 1.066 134 A CA -0.612 51.383 52.037 -0.071 0.000 0.676 134 A CB 1.131 20.014 19.000 -0.196 0.000 1.277 134 A HN 0.077 nan 8.150 nan 0.000 0.413 135 I N 0.404 120.896 120.570 -0.129 0.000 2.656 135 I HA 0.727 4.897 4.170 0.000 0.000 0.292 135 I C 0.066 176.017 176.117 -0.277 0.000 1.144 135 I CA -0.074 61.179 61.300 -0.078 0.000 1.038 135 I CB 2.219 40.338 38.000 0.198 0.000 1.244 135 I HN 1.091 nan 8.210 nan 0.000 0.420 136 G N 4.956 113.382 108.800 -0.624 0.000 2.798 136 G HA2 0.746 4.707 3.960 0.000 0.000 0.286 136 G HA3 0.746 4.707 3.960 0.000 0.000 0.286 136 G C -2.074 172.520 174.900 -0.509 0.000 1.389 136 G CA -0.606 43.901 45.100 -0.988 0.000 0.894 136 G HN 0.474 nan 8.290 nan 0.000 0.488 137 V N -0.135 119.688 119.914 -0.152 0.000 2.851 137 V HA 0.431 4.551 4.120 0.000 0.000 0.307 137 V C -1.475 174.710 176.094 0.151 0.000 1.129 137 V CA -0.815 61.522 62.300 0.062 0.000 0.932 137 V CB 1.853 33.740 31.823 0.106 0.000 1.024 137 V HN 0.655 nan 8.190 nan 0.000 0.426 138 Y N 5.019 125.370 120.300 0.085 0.000 2.309 138 Y HA 0.592 5.142 4.550 0.000 0.000 0.327 138 Y C 0.316 176.216 175.900 -0.001 0.000 1.172 138 Y CA -0.133 57.992 58.100 0.042 0.000 1.280 138 Y CB 0.947 39.409 38.460 0.004 0.000 1.234 138 Y HN 0.376 nan 8.280 nan 0.000 0.512 139 L N 3.213 124.525 121.223 0.148 0.000 2.342 139 L HA 0.605 4.945 4.340 0.000 0.000 0.271 139 L C -0.607 176.305 176.870 0.070 0.000 1.008 139 L CA -0.782 54.110 54.840 0.087 0.000 0.818 139 L CB 2.187 44.287 42.059 0.068 0.000 1.296 139 L HN 0.612 nan 8.230 nan 0.000 0.427 140 E N 1.563 121.782 120.200 0.031 0.000 2.393 140 E HA 0.451 4.801 4.350 0.000 0.000 0.273 140 E C -2.479 174.105 176.600 -0.027 0.000 0.918 140 E CA -1.806 54.598 56.400 0.006 0.000 0.773 140 E CB 2.357 32.054 29.700 -0.005 0.000 1.275 140 E HN 0.319 nan 8.360 nan 0.000 0.451 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 141 P CB 0.000 31.680 31.700 -0.033 0.000 0.726