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 1bkb_1_A DATA FIRST_RESID 4 DATA SEQUENCE KWVXSTKYVE AGELKEGSYV VIDGEPCRVV EIEKSKTGKH GSAKARIVAV DATA SEQUENCE GVFDGGKRTL SLPVDAQVEV PIIEKFTAQI LSVSGDVIQL XDXRDYKTIE DATA SEQUENCE VPXKYVEEEA KGRLAPGAEV EVWQILDRYK IIRVKG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.696 176.600 0.160 0.000 0.988 4 K CA 0.000 56.349 56.287 0.103 0.000 0.838 4 K CB 0.000 32.533 32.500 0.054 0.000 1.064 5 W N 4.906 126.203 121.300 -0.004 0.000 2.509 5 W HA 0.616 5.276 4.660 0.000 0.000 0.351 5 W C -0.686 175.828 176.519 -0.010 0.000 1.107 5 W CA -0.060 57.282 57.345 -0.005 0.000 1.264 5 W CB 1.166 30.624 29.460 -0.003 0.000 1.312 5 W HN 0.377 nan 8.180 nan 0.000 0.608 9 T N 3.553 118.142 114.554 0.057 0.000 2.908 9 T HA 0.127 4.477 4.350 0.000 0.000 0.301 9 T C 0.237 174.855 174.700 -0.137 0.000 1.019 9 T CA 0.426 62.461 62.100 -0.109 0.000 1.152 9 T CB 0.158 68.937 68.868 -0.149 0.000 0.966 9 T HN 0.474 nan 8.240 nan 0.000 0.540 10 K N 2.554 122.790 120.400 -0.273 0.000 2.159 10 K HA 0.454 4.774 4.320 0.000 0.000 0.266 10 K C -1.366 175.039 176.600 -0.324 0.000 0.975 10 K CA -0.619 55.582 56.287 -0.143 0.000 0.865 10 K CB 0.659 33.111 32.500 -0.080 0.000 1.087 10 K HN 0.545 nan 8.250 nan 0.000 0.446 11 Y N 0.946 121.255 120.300 0.016 0.000 2.605 11 Y HA 0.528 5.078 4.550 0.000 0.000 0.343 11 Y C -0.331 175.578 175.900 0.014 0.000 1.036 11 Y CA -0.959 57.150 58.100 0.016 0.000 1.065 11 Y CB 2.055 40.525 38.460 0.016 0.000 1.288 11 Y HN 0.336 nan 8.280 nan 0.000 0.481 12 V N -2.511 117.517 119.914 0.191 0.000 3.188 12 V HA 0.593 4.713 4.120 0.000 0.000 0.305 12 V C -1.040 175.111 176.094 0.097 0.000 1.232 12 V CA -1.374 60.991 62.300 0.109 0.000 1.043 12 V CB 1.999 33.862 31.823 0.067 0.000 1.068 12 V HN 0.786 nan 8.190 nan 0.000 0.439 13 E N 1.208 121.445 120.200 0.062 0.000 2.354 13 E HA 0.519 4.869 4.350 0.000 0.000 0.269 13 E C 1.261 177.886 176.600 0.041 0.000 1.036 13 E CA 0.139 56.567 56.400 0.047 0.000 0.876 13 E CB 1.849 31.567 29.700 0.030 0.000 1.009 13 E HN 0.985 nan 8.360 nan 0.000 0.416 14 A N 3.405 126.248 122.820 0.038 0.000 1.948 14 A HA -0.199 4.121 4.320 0.000 0.000 0.220 14 A C 2.064 179.660 177.584 0.020 0.000 1.177 14 A CA 2.011 54.065 52.037 0.030 0.000 0.636 14 A CB -0.955 18.061 19.000 0.026 0.000 0.815 14 A HN 0.794 nan 8.150 nan 0.000 0.449 15 G N -0.972 107.839 108.800 0.018 0.000 2.535 15 G HA2 -0.104 3.856 3.960 0.000 0.000 0.218 15 G HA3 -0.104 3.856 3.960 0.000 0.000 0.218 15 G C 1.244 176.152 174.900 0.013 0.000 1.122 15 G CA 0.858 45.966 45.100 0.013 0.000 0.769 15 G HN 0.713 nan 8.290 nan 0.000 0.549 16 E N -0.532 119.679 120.200 0.017 0.000 2.447 16 E HA 0.181 4.531 4.350 0.000 0.000 0.195 16 E C 0.593 177.201 176.600 0.014 0.000 1.028 16 E CA -0.439 55.971 56.400 0.017 0.000 0.876 16 E CB 0.214 29.928 29.700 0.023 0.000 0.885 16 E HN 0.341 nan 8.360 nan 0.000 0.500 17 L N 1.672 122.902 121.223 0.013 0.000 2.467 17 L HA 0.141 4.481 4.340 0.000 0.000 0.270 17 L C 0.369 177.237 176.870 -0.003 0.000 1.205 17 L CA 0.559 55.402 54.840 0.005 0.000 0.828 17 L CB 0.343 42.403 42.059 0.001 0.000 1.101 17 L HN -0.094 nan 8.230 nan 0.000 0.479 18 K N 1.019 121.412 120.400 -0.012 0.000 2.495 18 K HA 0.360 4.681 4.320 0.000 0.000 0.268 18 K C -1.165 175.414 176.600 -0.034 0.000 1.008 18 K CA -1.025 55.252 56.287 -0.016 0.000 0.882 18 K CB 1.761 34.257 32.500 -0.007 0.000 1.443 18 K HN 0.429 nan 8.250 nan 0.000 0.447 19 E N 0.151 120.330 120.200 -0.034 0.000 2.465 19 E HA 0.045 4.395 4.350 0.000 0.000 0.260 19 E C 0.700 177.265 176.600 -0.058 0.000 0.980 19 E CA 1.272 57.642 56.400 -0.050 0.000 0.927 19 E CB 0.259 29.938 29.700 -0.035 0.000 0.934 19 E HN 0.842 nan 8.360 nan 0.000 0.459 20 G N 2.610 111.346 108.800 -0.107 0.000 2.234 20 G HA2 -0.274 3.686 3.960 0.000 0.000 0.235 20 G HA3 -0.274 3.686 3.960 0.000 0.000 0.235 20 G C 0.472 175.271 174.900 -0.168 0.000 0.997 20 G CA 0.091 45.123 45.100 -0.113 0.000 0.623 20 G HN 0.501 nan 8.290 nan 0.000 0.514 21 S N -0.172 115.445 115.700 -0.138 0.000 2.600 21 S HA 0.628 5.098 4.470 0.000 0.000 0.265 21 S C -0.384 174.061 174.600 -0.259 0.000 1.325 21 S CA 0.085 58.240 58.200 -0.075 0.000 1.002 21 S CB 0.610 63.794 63.200 -0.026 0.000 0.921 21 S HN 0.331 nan 8.310 nan 0.000 0.554 22 Y N 0.107 120.404 120.300 -0.004 0.000 2.393 22 Y HA 0.585 5.135 4.550 0.000 0.000 0.341 22 Y C 0.179 176.071 175.900 -0.013 0.000 0.988 22 Y CA -0.757 57.341 58.100 -0.003 0.000 1.078 22 Y CB 1.546 40.000 38.460 -0.010 0.000 1.203 22 Y HN 0.453 nan 8.280 nan 0.000 0.453 23 V N -0.137 119.834 119.914 0.096 0.000 3.114 23 V HA 0.776 4.896 4.120 0.000 0.000 0.308 23 V C -1.476 174.649 176.094 0.051 0.000 1.168 23 V CA -1.098 61.233 62.300 0.051 0.000 1.015 23 V CB 1.627 33.461 31.823 0.019 0.000 1.050 23 V HN 0.396 nan 8.190 nan 0.000 0.433 24 V N 3.651 123.580 119.914 0.024 0.000 2.370 24 V HA 0.564 4.685 4.120 0.000 0.000 0.279 24 V C -0.185 175.922 176.094 0.022 0.000 1.029 24 V CA -0.213 62.100 62.300 0.022 0.000 0.870 24 V CB 1.169 32.986 31.823 -0.010 0.000 0.984 24 V HN 0.746 nan 8.190 nan 0.000 0.451 25 I N 3.912 124.499 120.570 0.028 0.000 2.410 25 I HA 0.412 4.582 4.170 0.000 0.000 0.286 25 I C -0.249 175.884 176.117 0.026 0.000 1.009 25 I CA -0.578 60.737 61.300 0.026 0.000 1.111 25 I CB 1.703 39.717 38.000 0.023 0.000 1.262 25 I HN 0.587 nan 8.210 nan 0.000 0.443 26 D N 5.613 126.027 120.400 0.024 0.000 2.697 26 D HA -0.200 4.440 4.640 0.000 0.000 0.235 26 D C 1.171 177.483 176.300 0.019 0.000 1.167 26 D CA 1.585 55.598 54.000 0.022 0.000 0.656 26 D CB -0.767 40.046 40.800 0.022 0.000 1.025 26 D HN 1.170 nan 8.370 nan 0.000 0.419 27 G N -0.179 108.630 108.800 0.015 0.000 2.184 27 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 27 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 27 G C 0.144 175.053 174.900 0.015 0.000 0.975 27 G CA 0.729 45.833 45.100 0.006 0.000 0.642 27 G HN 0.586 nan 8.290 nan 0.000 0.536 28 E N 1.642 121.864 120.200 0.036 0.000 2.158 28 E HA 0.573 4.923 4.350 0.000 0.000 0.271 28 E C -2.290 174.364 176.600 0.090 0.000 0.911 28 E CA -2.599 53.844 56.400 0.071 0.000 0.767 28 E CB 1.875 31.621 29.700 0.076 0.000 1.120 28 E HN 0.161 nan 8.360 nan 0.000 0.405 29 P HA 0.127 nan 4.420 nan 0.000 0.276 29 P C -0.660 176.734 177.300 0.157 0.000 1.235 29 P CA -0.297 62.893 63.100 0.151 0.000 0.772 29 P CB 0.590 32.409 31.700 0.199 0.000 0.871 30 C N 3.460 122.841 119.300 0.134 0.000 2.889 30 C HA 0.558 5.018 4.460 0.000 0.000 0.307 30 C C 0.373 175.354 174.990 -0.015 0.000 1.251 30 C CA -0.722 58.339 59.018 0.073 0.000 1.593 30 C CB 2.079 29.831 27.740 0.020 0.000 2.104 30 C HN 0.603 nan 8.230 nan 0.000 0.476 31 R N 1.018 121.423 120.500 -0.157 0.000 2.265 31 R HA 0.601 4.941 4.340 0.000 0.000 0.319 31 R C -1.044 175.081 176.300 -0.292 0.000 1.006 31 R CA -0.235 55.554 56.100 -0.519 0.000 0.880 31 R CB 0.827 30.847 30.300 -0.466 0.000 1.077 31 R HN 0.658 nan 8.270 nan 0.000 0.454 32 V N 6.299 126.036 119.914 -0.295 0.000 2.521 32 V HA -0.014 4.107 4.120 0.000 0.000 0.286 32 V C 1.253 177.269 176.094 -0.130 0.000 1.034 32 V CA 0.113 62.318 62.300 -0.158 0.000 1.045 32 V CB 1.240 32.991 31.823 -0.120 0.000 0.974 32 V HN 0.811 nan 8.190 nan 0.000 0.480 33 V N 1.459 121.321 119.914 -0.086 0.000 3.523 33 V HA 0.396 4.516 4.120 0.000 0.000 0.255 33 V C 0.393 176.459 176.094 -0.046 0.000 1.226 33 V CA 0.605 62.866 62.300 -0.065 0.000 1.092 33 V CB -0.329 31.462 31.823 -0.053 0.000 0.817 33 V HN 0.968 nan 8.190 nan 0.000 0.458 34 E N 0.199 120.374 120.200 -0.040 0.000 2.380 34 E HA 0.687 5.037 4.350 0.000 0.000 0.281 34 E C -1.651 174.934 176.600 -0.024 0.000 0.999 34 E CA -0.920 55.463 56.400 -0.028 0.000 0.800 34 E CB 2.203 31.890 29.700 -0.022 0.000 1.228 34 E HN 0.261 nan 8.360 nan 0.000 0.436 35 I N 1.215 121.774 120.570 -0.019 0.000 2.569 35 I HA 0.391 4.561 4.170 0.000 0.000 0.290 35 I C -0.770 175.341 176.117 -0.010 0.000 1.088 35 I CA -0.705 60.587 61.300 -0.014 0.000 1.047 35 I CB 2.307 40.299 38.000 -0.013 0.000 1.237 35 I HN 0.607 nan 8.210 nan 0.000 0.421 36 E N 5.741 125.937 120.200 -0.007 0.000 2.238 36 E HA 0.473 4.823 4.350 0.000 0.000 0.267 36 E C -1.353 175.245 176.600 -0.003 0.000 0.887 36 E CA -0.861 55.536 56.400 -0.005 0.000 0.769 36 E CB 1.835 31.532 29.700 -0.005 0.000 1.187 36 E HN 0.339 nan 8.360 nan 0.000 0.416 37 K N 1.406 121.805 120.400 -0.003 0.000 2.203 37 K HA 0.530 4.850 4.320 0.000 0.000 0.251 37 K C -0.739 175.860 176.600 -0.002 0.000 0.944 37 K CA -0.710 55.576 56.287 -0.002 0.000 0.829 37 K CB 1.874 34.374 32.500 -0.001 0.000 1.125 37 K HN 0.684 nan 8.250 nan 0.000 0.430 38 S N 0.244 115.943 115.700 -0.002 0.000 2.625 38 S HA 0.611 5.081 4.470 0.000 0.000 0.271 38 S C -1.296 173.301 174.600 -0.004 0.000 1.161 38 S CA -0.954 57.243 58.200 -0.004 0.000 0.820 38 S CB 2.475 65.673 63.200 -0.004 0.000 1.137 38 S HN 0.491 nan 8.310 nan 0.000 0.470 39 K N 0.971 121.367 120.400 -0.007 0.000 2.729 39 K HA 0.333 4.653 4.320 0.000 0.000 0.269 39 K C 0.314 176.905 176.600 -0.016 0.000 1.065 39 K CA 0.070 56.351 56.287 -0.010 0.000 1.000 39 K CB 0.888 33.382 32.500 -0.011 0.000 1.283 39 K HN 0.896 nan 8.250 nan 0.000 0.491 40 T N -0.853 113.693 114.554 -0.014 0.000 3.031 40 T HA 0.142 4.492 4.350 0.000 0.000 0.254 40 T C 1.005 175.689 174.700 -0.025 0.000 1.060 40 T CA 0.371 62.461 62.100 -0.017 0.000 1.135 40 T CB 0.195 69.056 68.868 -0.011 0.000 0.896 40 T HN 0.451 nan 8.240 nan 0.000 0.472 41 G N 1.289 110.076 108.800 -0.021 0.000 2.349 41 G HA2 0.323 4.283 3.960 0.000 0.000 0.281 41 G HA3 0.323 4.283 3.960 0.000 0.000 0.281 41 G C 0.605 175.467 174.900 -0.064 0.000 1.182 41 G CA -0.584 44.501 45.100 -0.025 0.000 0.899 41 G HN 0.385 nan 8.290 nan 0.000 0.455 42 K N 1.177 121.505 120.400 -0.121 0.000 2.089 42 K HA -0.196 4.124 4.320 0.000 0.000 0.210 42 K C 0.730 177.082 176.600 -0.413 0.000 1.048 42 K CA 1.360 57.476 56.287 -0.285 0.000 0.926 42 K CB -0.001 32.278 32.500 -0.368 0.000 0.714 42 K HN 0.637 nan 8.250 nan 0.000 0.448 43 H N -1.290 117.780 119.070 0.000 0.000 2.567 43 H HA 0.233 4.789 4.556 0.000 0.000 0.267 43 H C 0.443 175.771 175.328 0.000 0.000 1.148 43 H CA 0.136 56.184 56.048 0.000 0.000 1.031 43 H CB 0.614 30.376 29.762 -0.000 0.000 1.691 43 H HN 0.242 nan 8.280 nan 0.000 0.588 44 G N 0.770 109.608 108.800 0.064 0.000 2.543 44 G HA2 0.304 4.264 3.960 0.000 0.000 0.290 44 G HA3 0.304 4.264 3.960 0.000 0.000 0.290 44 G C 0.071 174.990 174.900 0.031 0.000 1.310 44 G CA -0.407 44.720 45.100 0.044 0.000 1.025 44 G HN 0.251 nan 8.290 nan 0.000 0.502 45 S N -1.035 114.679 115.700 0.022 0.000 2.586 45 S HA 0.657 5.127 4.470 0.000 0.000 0.274 45 S C 0.356 174.963 174.600 0.011 0.000 1.281 45 S CA -0.077 58.133 58.200 0.017 0.000 1.035 45 S CB 1.457 64.666 63.200 0.015 0.000 0.962 45 S HN 1.224 nan 8.310 nan 0.000 0.512 46 A N 2.556 125.382 122.820 0.009 0.000 2.386 46 A HA 0.578 4.898 4.320 0.000 0.000 0.248 46 A C 0.173 177.761 177.584 0.006 0.000 1.082 46 A CA -0.507 51.533 52.037 0.006 0.000 0.789 46 A CB 0.170 19.173 19.000 0.005 0.000 1.025 46 A HN 0.749 nan 8.150 nan 0.000 0.490 47 K N -0.041 120.362 120.400 0.004 0.000 2.267 47 K HA 0.752 5.072 4.320 0.000 0.000 0.246 47 K C -0.652 175.950 176.600 0.004 0.000 0.954 47 K CA -0.420 55.870 56.287 0.005 0.000 0.824 47 K CB 2.135 34.638 32.500 0.004 0.000 1.167 47 K HN 0.813 nan 8.250 nan 0.000 0.431 48 A N 1.614 124.438 122.820 0.006 0.000 2.355 48 A HA 0.627 4.948 4.320 0.000 0.000 0.317 48 A C -0.786 176.800 177.584 0.004 0.000 1.094 48 A CA -0.726 51.313 52.037 0.004 0.000 0.764 48 A CB 1.096 20.100 19.000 0.006 0.000 1.230 48 A HN 0.648 nan 8.150 nan 0.000 0.448 49 R N 3.011 123.511 120.500 0.001 0.000 2.337 49 R HA 0.615 4.955 4.340 0.000 0.000 0.319 49 R C -1.512 174.786 176.300 -0.003 0.000 0.954 49 R CA -0.370 55.730 56.100 -0.000 0.000 0.840 49 R CB 0.487 30.786 30.300 -0.001 0.000 1.164 49 R HN 0.704 nan 8.270 nan 0.000 0.472 50 I N 4.635 125.203 120.570 -0.003 0.000 2.392 50 I HA 0.320 4.490 4.170 0.000 0.000 0.295 50 I C -0.442 175.668 176.117 -0.011 0.000 0.985 50 I CA -1.067 60.228 61.300 -0.009 0.000 1.221 50 I CB 2.015 40.011 38.000 -0.007 0.000 1.366 50 I HN 0.261 nan 8.210 nan 0.000 0.467 51 V N 5.401 125.304 119.914 -0.018 0.000 2.448 51 V HA 0.849 4.969 4.120 0.000 0.000 0.295 51 V C 0.022 176.097 176.094 -0.032 0.000 1.025 51 V CA -0.335 61.953 62.300 -0.019 0.000 0.859 51 V CB 1.403 33.215 31.823 -0.018 0.000 0.988 51 V HN 0.907 nan 8.190 nan 0.000 0.431 52 A N 4.143 126.945 122.820 -0.029 0.000 2.564 52 A HA 0.976 5.296 4.320 0.000 0.000 0.288 52 A C -1.422 176.143 177.584 -0.031 0.000 1.164 52 A CA -0.648 51.362 52.037 -0.045 0.000 0.712 52 A CB 2.200 21.171 19.000 -0.047 0.000 1.303 52 A HN 0.654 nan 8.150 nan 0.000 0.418 53 V N 0.397 120.286 119.914 -0.040 0.000 2.588 53 V HA 0.616 4.736 4.120 0.000 0.000 0.304 53 V C 0.854 176.944 176.094 -0.006 0.000 1.042 53 V CA -0.290 61.996 62.300 -0.022 0.000 0.877 53 V CB 1.537 33.341 31.823 -0.032 0.000 0.996 53 V HN 1.391 nan 8.190 nan 0.000 0.425 54 G N 2.519 111.329 108.800 0.016 0.000 2.313 54 G HA2 0.302 4.262 3.960 0.000 0.000 0.250 54 G HA3 0.302 4.262 3.960 0.000 0.000 0.250 54 G C 0.987 175.888 174.900 0.002 0.000 1.281 54 G CA -0.133 44.992 45.100 0.040 0.000 0.917 54 G HN 0.611 nan 8.290 nan 0.000 0.501 55 V N 2.817 122.719 119.914 -0.021 0.000 2.407 55 V HA -0.157 3.964 4.120 0.000 0.000 0.248 55 V C 2.157 177.967 176.094 -0.472 0.000 1.055 55 V CA 1.689 63.852 62.300 -0.229 0.000 1.049 55 V CB -0.625 31.017 31.823 -0.301 0.000 0.662 55 V HN 0.701 nan 8.190 nan 0.000 0.455 56 F N 0.998 120.876 119.950 -0.120 0.000 2.343 56 F HA 0.054 4.581 4.527 0.000 0.000 0.286 56 F C 2.093 177.903 175.800 0.016 0.000 1.057 56 F CA 0.949 58.809 58.000 -0.234 0.000 1.365 56 F CB -0.399 38.331 39.000 -0.449 0.000 1.114 56 F HN 0.361 nan 8.300 nan 0.000 0.545 57 D N -0.989 119.539 120.400 0.213 0.000 2.339 57 D HA 0.145 4.785 4.640 0.000 0.000 0.217 57 D C 1.789 178.149 176.300 0.101 0.000 1.050 57 D CA 0.733 54.839 54.000 0.177 0.000 0.856 57 D CB -0.373 40.516 40.800 0.147 0.000 0.922 57 D HN 0.279 nan 8.370 nan 0.000 0.518 58 G N -0.324 108.512 108.800 0.061 0.000 2.187 58 G HA2 -0.189 3.771 3.960 0.000 0.000 0.261 58 G HA3 -0.189 3.771 3.960 0.000 0.000 0.261 58 G C 0.617 175.532 174.900 0.026 0.000 1.000 58 G CA 0.214 45.330 45.100 0.027 0.000 0.718 58 G HN 0.799 nan 8.290 nan 0.000 0.519 59 G N -0.560 108.262 108.800 0.037 0.000 2.395 59 G HA2 0.521 4.481 3.960 0.000 0.000 0.283 59 G HA3 0.521 4.481 3.960 0.000 0.000 0.283 59 G C 0.080 174.991 174.900 0.018 0.000 1.178 59 G CA 0.003 45.121 45.100 0.029 0.000 0.837 59 G HN 0.519 nan 8.290 nan 0.000 0.518 60 K N 1.563 121.970 120.400 0.011 0.000 2.322 60 K HA 0.333 4.653 4.320 0.000 0.000 0.283 60 K C 0.029 176.634 176.600 0.008 0.000 1.042 60 K CA -0.096 56.194 56.287 0.004 0.000 0.958 60 K CB 0.462 32.962 32.500 0.001 0.000 0.984 60 K HN 0.511 nan 8.250 nan 0.000 0.473 61 R N 1.514 122.017 120.500 0.005 0.000 2.795 61 R HA 0.357 4.697 4.340 0.000 0.000 0.275 61 R C -1.004 175.297 176.300 0.003 0.000 0.981 61 R CA -0.873 55.231 56.100 0.008 0.000 0.917 61 R CB 2.261 32.569 30.300 0.014 0.000 1.202 61 R HN 0.832 nan 8.270 nan 0.000 0.469 62 T N -0.949 113.608 114.554 0.005 0.000 2.906 62 T HA 0.706 5.056 4.350 0.000 0.000 0.295 62 T C -1.199 173.505 174.700 0.007 0.000 1.061 62 T CA -0.866 61.235 62.100 0.003 0.000 1.000 62 T CB 1.722 70.591 68.868 0.002 0.000 1.103 62 T HN 0.292 nan 8.240 nan 0.000 0.486 63 L N 1.350 122.577 121.223 0.006 0.000 2.516 63 L HA 0.727 5.067 4.340 0.000 0.000 0.267 63 L C -0.818 176.057 176.870 0.009 0.000 0.957 63 L CA -0.197 54.649 54.840 0.010 0.000 0.860 63 L CB 2.234 44.301 42.059 0.014 0.000 1.265 63 L HN 0.943 nan 8.230 nan 0.000 0.403 64 S N 6.278 121.984 115.700 0.010 0.000 2.498 64 S HA 0.949 5.419 4.470 0.000 0.000 0.317 64 S C -0.937 173.670 174.600 0.011 0.000 1.090 64 S CA -0.473 57.733 58.200 0.009 0.000 1.089 64 S CB 0.415 63.619 63.200 0.007 0.000 0.997 64 S HN 0.815 nan 8.310 nan 0.000 0.470 65 L N 1.680 122.910 121.223 0.012 0.000 2.838 65 L HA 0.758 5.098 4.340 0.000 0.000 0.266 65 L C -3.209 173.669 176.870 0.013 0.000 1.040 65 L CA -2.549 52.299 54.840 0.014 0.000 0.906 65 L CB 1.055 43.125 42.059 0.019 0.000 1.501 65 L HN 0.300 nan 8.230 nan 0.000 0.407 66 P HA 0.060 nan 4.420 nan 0.000 0.267 66 P C 1.038 178.346 177.300 0.013 0.000 1.200 66 P CA -0.196 62.911 63.100 0.011 0.000 0.772 66 P CB 0.851 32.557 31.700 0.010 0.000 0.855 67 V N -0.370 119.551 119.914 0.012 0.000 2.720 67 V HA -0.166 3.954 4.120 0.000 0.000 0.256 67 V C 1.134 177.237 176.094 0.015 0.000 1.082 67 V CA 2.126 64.434 62.300 0.013 0.000 1.101 67 V CB -1.274 30.555 31.823 0.011 0.000 0.693 67 V HN 0.540 nan 8.190 nan 0.000 0.479 68 D N 0.815 121.222 120.400 0.013 0.000 2.340 68 D HA 0.304 4.944 4.640 0.000 0.000 0.217 68 D C 0.760 177.066 176.300 0.010 0.000 1.081 68 D CA 0.481 54.487 54.000 0.011 0.000 0.842 68 D CB 0.156 40.961 40.800 0.007 0.000 0.934 68 D HN 0.656 nan 8.370 nan 0.000 0.511 69 A N 0.447 123.275 122.820 0.014 0.000 2.354 69 A HA 0.323 4.643 4.320 0.000 0.000 0.269 69 A C 0.325 177.927 177.584 0.030 0.000 1.109 69 A CA -0.532 51.513 52.037 0.014 0.000 0.800 69 A CB 0.468 19.479 19.000 0.018 0.000 1.045 69 A HN 0.157 nan 8.150 nan 0.000 0.489 70 Q N 0.029 119.844 119.800 0.025 0.000 2.352 70 Q HA 0.431 4.771 4.340 0.000 0.000 0.260 70 Q C -0.283 175.813 176.000 0.159 0.000 0.976 70 Q CA -0.194 55.655 55.803 0.077 0.000 0.881 70 Q CB 1.270 29.990 28.738 -0.030 0.000 1.235 70 Q HN 0.718 nan 8.270 nan 0.000 0.419 71 V N -1.051 118.990 119.914 0.212 0.000 2.709 71 V HA 0.450 4.570 4.120 0.000 0.000 0.308 71 V C -0.609 175.578 176.094 0.155 0.000 1.062 71 V CA -1.125 61.276 62.300 0.168 0.000 0.901 71 V CB 1.805 33.679 31.823 0.085 0.000 1.003 71 V HN 0.845 nan 8.190 nan 0.000 0.425 72 E N 3.033 123.254 120.200 0.035 0.000 2.338 72 E HA 0.518 4.868 4.350 0.000 0.000 0.272 72 E C -0.493 176.031 176.600 -0.126 0.000 1.029 72 E CA -0.584 55.675 56.400 -0.236 0.000 0.872 72 E CB 1.679 31.208 29.700 -0.286 0.000 1.015 72 E HN 1.104 nan 8.360 nan 0.000 0.417 73 V N 2.770 122.590 119.914 -0.158 0.000 2.448 73 V HA 0.587 4.707 4.120 0.000 0.000 0.295 73 V C -2.321 173.720 176.094 -0.088 0.000 1.025 73 V CA -2.286 59.976 62.300 -0.063 0.000 0.859 73 V CB 1.120 32.927 31.823 -0.026 0.000 0.988 73 V HN 0.659 nan 8.190 nan 0.000 0.431 74 P HA 0.315 nan 4.420 nan 0.000 0.271 74 P C -0.672 176.566 177.300 -0.104 0.000 1.218 74 P CA -0.216 62.844 63.100 -0.066 0.000 0.780 74 P CB 1.241 32.934 31.700 -0.012 0.000 0.901 75 I N 3.907 124.405 120.570 -0.120 0.000 2.312 75 I HA 0.283 4.453 4.170 0.000 0.000 0.291 75 I C 0.770 176.786 176.117 -0.168 0.000 1.031 75 I CA -0.553 60.664 61.300 -0.138 0.000 1.293 75 I CB 0.060 37.987 38.000 -0.122 0.000 1.403 75 I HN 0.250 nan 8.210 nan 0.000 0.484 76 I N 5.983 126.406 120.570 -0.245 0.000 2.355 76 I HA 0.267 4.437 4.170 0.000 0.000 0.288 76 I C 0.370 176.297 176.117 -0.316 0.000 0.999 76 I CA -0.530 60.568 61.300 -0.336 0.000 1.163 76 I CB 1.513 39.131 38.000 -0.638 0.000 1.316 76 I HN 0.552 nan 8.210 nan 0.000 0.454 77 E N 7.417 127.509 120.200 -0.179 0.000 2.146 77 E HA 0.340 4.690 4.350 0.000 0.000 0.282 77 E C -1.012 175.585 176.600 -0.005 0.000 0.989 77 E CA -0.695 55.660 56.400 -0.075 0.000 0.799 77 E CB 1.001 30.710 29.700 0.014 0.000 1.088 77 E HN 0.441 nan 8.360 nan 0.000 0.397 78 K N 4.540 124.910 120.400 -0.051 0.000 2.182 78 K HA 0.447 4.767 4.320 0.000 0.000 0.262 78 K C -0.775 175.961 176.600 0.226 0.000 0.957 78 K CA -0.621 55.669 56.287 0.006 0.000 0.842 78 K CB 1.013 33.416 32.500 -0.161 0.000 1.099 78 K HN 0.392 nan 8.250 nan 0.000 0.438 79 F N -2.235 117.774 119.950 0.098 0.000 2.745 79 F HA 0.504 5.031 4.527 0.000 0.000 0.316 79 F C -0.984 174.866 175.800 0.083 0.000 1.155 79 F CA -1.049 56.993 58.000 0.069 0.000 0.937 79 F CB 1.233 40.265 39.000 0.053 0.000 1.361 79 F HN 0.178 nan 8.300 nan 0.000 0.472 80 T N 1.427 116.118 114.554 0.229 0.000 2.859 80 T HA 0.835 5.185 4.350 0.000 0.000 0.281 80 T C -0.654 174.161 174.700 0.193 0.000 1.005 80 T CA -0.226 61.932 62.100 0.096 0.000 1.025 80 T CB 1.386 70.308 68.868 0.089 0.000 0.977 80 T HN 0.982 nan 8.240 nan 0.000 0.458 81 A N 2.347 125.214 122.820 0.078 0.000 2.515 81 A HA 0.762 5.083 4.320 0.000 0.000 0.296 81 A C -1.051 176.570 177.584 0.062 0.000 1.094 81 A CA -0.826 51.282 52.037 0.118 0.000 0.718 81 A CB 1.781 20.856 19.000 0.124 0.000 1.307 81 A HN 0.704 nan 8.150 nan 0.000 0.408 82 Q N 1.123 120.966 119.800 0.072 0.000 2.293 82 Q HA 0.609 4.949 4.340 0.000 0.000 0.261 82 Q C -1.232 174.790 176.000 0.035 0.000 0.960 82 Q CA -0.575 55.258 55.803 0.050 0.000 0.882 82 Q CB 1.008 29.785 28.738 0.063 0.000 1.275 82 Q HN 0.686 nan 8.270 nan 0.000 0.445 83 I N 5.601 126.182 120.570 0.019 0.000 2.533 83 I HA -0.075 4.095 4.170 0.000 0.000 0.284 83 I C 0.816 176.942 176.117 0.014 0.000 1.109 83 I CA 0.155 61.462 61.300 0.011 0.000 1.412 83 I CB 0.636 38.638 38.000 0.002 0.000 1.396 83 I HN 0.744 nan 8.210 nan 0.000 0.543 84 L N 4.922 126.153 121.223 0.013 0.000 2.221 84 L HA 0.109 4.449 4.340 0.000 0.000 0.202 84 L C 0.763 177.637 176.870 0.006 0.000 1.074 84 L CA 0.488 55.335 54.840 0.012 0.000 0.795 84 L CB -0.115 41.952 42.059 0.014 0.000 0.960 84 L HN 0.785 nan 8.230 nan 0.000 0.458 85 S N -1.507 114.195 115.700 0.003 0.000 2.565 85 S HA 0.640 5.110 4.470 0.000 0.000 0.269 85 S C -1.072 173.527 174.600 -0.002 0.000 1.153 85 S CA -0.785 57.415 58.200 0.000 0.000 0.835 85 S CB 2.365 65.565 63.200 -0.000 0.000 1.122 85 S HN -0.208 nan 8.310 nan 0.000 0.462 86 V N 2.367 122.279 119.914 -0.003 0.000 2.569 86 V HA 0.779 4.899 4.120 0.000 0.000 0.301 86 V C 0.191 176.281 176.094 -0.006 0.000 1.044 86 V CA -0.141 62.156 62.300 -0.005 0.000 0.874 86 V CB 1.274 33.093 31.823 -0.006 0.000 1.002 86 V HN 1.233 nan 8.190 nan 0.000 0.424 87 S N 3.168 118.864 115.700 -0.007 0.000 2.786 87 S HA 0.679 5.149 4.470 0.000 0.000 0.307 87 S C 1.233 175.827 174.600 -0.010 0.000 1.121 87 S CA 0.072 58.267 58.200 -0.008 0.000 0.975 87 S CB 1.682 64.877 63.200 -0.009 0.000 1.220 87 S HN 0.946 nan 8.310 nan 0.000 0.550 88 G N -0.532 108.262 108.800 -0.011 0.000 2.534 88 G HA2 0.055 4.015 3.960 0.000 0.000 0.217 88 G HA3 0.055 4.015 3.960 0.000 0.000 0.217 88 G C 0.396 175.287 174.900 -0.016 0.000 1.128 88 G CA 0.446 45.539 45.100 -0.012 0.000 0.784 88 G HN 0.720 nan 8.290 nan 0.000 0.542 89 D N -0.986 119.403 120.400 -0.018 0.000 2.473 89 D HA 0.126 4.766 4.640 0.000 0.000 0.230 89 D C 0.702 176.984 176.300 -0.030 0.000 1.097 89 D CA 0.414 54.398 54.000 -0.027 0.000 0.861 89 D CB 1.367 42.151 40.800 -0.028 0.000 1.114 89 D HN 0.286 nan 8.370 nan 0.000 0.500 90 V N -0.954 118.948 119.914 -0.020 0.000 2.888 90 V HA 0.526 4.646 4.120 0.000 0.000 0.309 90 V C -1.122 174.967 176.094 -0.008 0.000 1.114 90 V CA -1.002 61.288 62.300 -0.015 0.000 0.940 90 V CB 2.816 34.631 31.823 -0.014 0.000 1.021 90 V HN -0.214 nan 8.190 nan 0.000 0.426 91 I N 3.801 124.369 120.570 -0.002 0.000 2.339 91 I HA 0.487 4.657 4.170 0.000 0.000 0.290 91 I C -0.113 176.002 176.117 -0.003 0.000 0.994 91 I CA -0.407 60.892 61.300 -0.001 0.000 1.191 91 I CB 1.513 39.515 38.000 0.002 0.000 1.343 91 I HN 0.749 nan 8.210 nan 0.000 0.458 92 Q N 6.616 126.414 119.800 -0.003 0.000 2.274 92 Q HA 0.620 4.960 4.340 0.000 0.000 0.256 92 Q C -0.488 175.511 176.000 -0.001 0.000 0.927 92 Q CA -0.327 55.474 55.803 -0.004 0.000 0.939 92 Q CB 2.634 31.371 28.738 -0.001 0.000 1.201 92 Q HN 0.552 nan 8.270 nan 0.000 0.426 98 D N -0.948 119.175 120.400 -0.462 0.000 2.500 98 D HA 0.118 4.758 4.640 0.000 0.000 0.217 98 D C -0.293 175.852 176.300 -0.258 0.000 1.159 98 D CA -0.305 53.473 54.000 -0.370 0.000 0.828 98 D CB 0.140 40.838 40.800 -0.171 0.000 1.039 98 D HN 0.225 nan 8.370 nan 0.000 0.512 99 Y N 0.009 120.303 120.300 -0.011 0.000 4.798 99 Y HA -0.314 4.236 4.550 0.000 0.000 0.237 99 Y C 0.351 176.246 175.900 -0.008 0.000 1.017 99 Y CA 0.348 58.447 58.100 -0.002 0.000 2.010 99 Y CB -2.639 35.821 38.460 0.000 0.000 1.582 99 Y HN 0.314 nan 8.280 nan 0.000 0.621 100 K N 0.066 120.499 120.400 0.055 0.000 2.168 100 K HA 0.581 4.901 4.320 0.000 0.000 0.258 100 K C 0.057 176.670 176.600 0.022 0.000 1.010 100 K CA -0.278 56.029 56.287 0.033 0.000 0.929 100 K CB 0.948 33.444 32.500 -0.007 0.000 0.998 100 K HN 0.023 nan 8.250 nan 0.000 0.479 101 T N 2.397 116.960 114.554 0.015 0.000 2.806 101 T HA 0.415 4.765 4.350 0.000 0.000 0.290 101 T C -0.099 174.584 174.700 -0.028 0.000 0.966 101 T CA -0.537 61.565 62.100 0.003 0.000 1.060 101 T CB 0.166 69.040 68.868 0.009 0.000 0.927 101 T HN 0.429 nan 8.240 nan 0.000 0.485 102 I N 2.555 123.090 120.570 -0.058 0.000 2.608 102 I HA 0.372 4.542 4.170 0.000 0.000 0.295 102 I C -0.021 176.040 176.117 -0.093 0.000 1.049 102 I CA -0.898 60.324 61.300 -0.129 0.000 1.063 102 I CB 2.372 40.179 38.000 -0.320 0.000 1.248 102 I HN 0.518 nan 8.210 nan 0.000 0.424 103 E N 5.029 125.192 120.200 -0.062 0.000 2.151 103 E HA 0.540 4.890 4.350 0.000 0.000 0.275 103 E C -1.324 175.284 176.600 0.013 0.000 0.936 103 E CA -0.711 55.678 56.400 -0.018 0.000 0.777 103 E CB 2.890 32.591 29.700 0.002 0.000 1.108 103 E HN 0.202 nan 8.360 nan 0.000 0.401 104 V N 4.599 124.530 119.914 0.028 0.000 2.487 104 V HA 0.286 4.406 4.120 0.000 0.000 0.298 104 V C -2.192 173.932 176.094 0.051 0.000 1.028 104 V CA -2.095 60.263 62.300 0.097 0.000 0.860 104 V CB 1.561 33.456 31.823 0.119 0.000 0.991 104 V HN 0.560 nan 8.190 nan 0.000 0.427 108 Y N 2.346 122.686 120.300 0.066 0.000 2.718 108 Y HA 0.429 4.979 4.550 0.000 0.000 0.322 108 Y C -0.162 175.737 175.900 -0.002 0.000 1.122 108 Y CA -1.133 57.012 58.100 0.075 0.000 1.348 108 Y CB 0.674 39.255 38.460 0.201 0.000 1.174 108 Y HN -0.133 nan 8.280 nan 0.000 0.523 109 V N 0.712 120.695 119.914 0.116 0.000 2.444 109 V HA 0.207 4.327 4.120 0.000 0.000 0.294 109 V C 0.184 176.260 176.094 -0.030 0.000 1.022 109 V CA -1.467 60.843 62.300 0.016 0.000 0.850 109 V CB 1.686 33.514 31.823 0.008 0.000 0.992 109 V HN 0.063 nan 8.190 nan 0.000 0.426 110 E N 3.646 123.790 120.200 -0.094 0.000 2.608 110 E HA -0.048 4.302 4.350 0.000 0.000 0.259 110 E C 1.039 177.598 176.600 -0.069 0.000 0.951 110 E CA 0.110 56.445 56.400 -0.110 0.000 0.945 110 E CB 0.765 30.365 29.700 -0.166 0.000 0.916 110 E HN 0.554 nan 8.360 nan 0.000 0.477 111 E N 2.885 123.053 120.200 -0.053 0.000 2.086 111 E HA -0.240 4.110 4.350 0.000 0.000 0.200 111 E C 1.506 178.081 176.600 -0.040 0.000 1.012 111 E CA 1.345 57.723 56.400 -0.037 0.000 0.812 111 E CB 0.079 29.761 29.700 -0.030 0.000 0.743 111 E HN 0.541 nan 8.360 nan 0.000 0.453 112 E N 0.276 120.446 120.200 -0.050 0.000 2.265 112 E HA -0.098 4.252 4.350 0.000 0.000 0.196 112 E C 1.714 178.286 176.600 -0.048 0.000 0.996 112 E CA 1.071 57.443 56.400 -0.047 0.000 0.832 112 E CB -0.244 29.425 29.700 -0.051 0.000 0.756 112 E HN 0.205 nan 8.360 nan 0.000 0.491 113 A N 1.472 124.257 122.820 -0.057 0.000 2.095 113 A HA 0.025 4.345 4.320 0.000 0.000 0.212 113 A C 2.017 179.577 177.584 -0.040 0.000 1.162 113 A CA 0.321 52.325 52.037 -0.055 0.000 0.753 113 A CB -0.085 18.870 19.000 -0.076 0.000 0.840 113 A HN 0.077 nan 8.150 nan 0.000 0.468 114 K N -0.137 120.242 120.400 -0.034 0.000 2.160 114 K HA -0.146 4.174 4.320 0.000 0.000 0.206 114 K C 1.888 178.475 176.600 -0.020 0.000 1.047 114 K CA 1.229 57.501 56.287 -0.024 0.000 0.930 114 K CB -0.346 32.143 32.500 -0.019 0.000 0.720 114 K HN 0.459 nan 8.250 nan 0.000 0.450 115 G N 0.909 109.696 108.800 -0.021 0.000 2.509 115 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 115 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 115 G C 1.221 176.111 174.900 -0.016 0.000 1.124 115 G CA 0.221 45.310 45.100 -0.018 0.000 0.776 115 G HN 0.247 nan 8.290 nan 0.000 0.547 116 R N -0.524 119.964 120.500 -0.019 0.000 2.546 116 R HA 0.309 4.649 4.340 0.000 0.000 0.320 116 R C -0.226 176.064 176.300 -0.016 0.000 1.021 116 R CA -0.360 55.730 56.100 -0.017 0.000 1.088 116 R CB 0.350 30.639 30.300 -0.019 0.000 1.278 116 R HN 0.221 nan 8.270 nan 0.000 0.557 117 L N 1.946 123.159 121.223 -0.017 0.000 2.433 117 L HA 0.303 4.643 4.340 0.000 0.000 0.275 117 L C 0.130 176.994 176.870 -0.010 0.000 1.128 117 L CA -0.071 54.760 54.840 -0.015 0.000 0.875 117 L CB 0.777 42.828 42.059 -0.015 0.000 1.171 117 L HN 0.119 nan 8.230 nan 0.000 0.463 118 A N 6.254 129.069 122.820 -0.008 0.000 2.566 118 A HA 0.711 5.031 4.320 0.000 0.000 0.297 118 A C -2.710 174.872 177.584 -0.002 0.000 1.059 118 A CA -1.252 50.782 52.037 -0.005 0.000 0.691 118 A CB 1.640 20.637 19.000 -0.005 0.000 1.282 118 A HN 0.427 nan 8.150 nan 0.000 0.401 119 P HA 0.270 nan 4.420 nan 0.000 0.264 119 P C 0.997 178.299 177.300 0.004 0.000 1.193 119 P CA 1.881 64.983 63.100 0.002 0.000 0.763 119 P CB 0.917 32.618 31.700 0.001 0.000 0.810 120 G N 1.793 110.597 108.800 0.008 0.000 2.258 120 G HA2 -0.180 3.780 3.960 0.000 0.000 0.233 120 G HA3 -0.180 3.780 3.960 0.000 0.000 0.233 120 G C 0.380 175.287 174.900 0.011 0.000 1.006 120 G CA 0.102 45.208 45.100 0.010 0.000 0.620 120 G HN 0.883 nan 8.290 nan 0.000 0.511 121 A N 0.445 123.269 122.820 0.006 0.000 2.386 121 A HA 0.628 4.948 4.320 0.000 0.000 0.248 121 A C 0.332 177.921 177.584 0.007 0.000 1.082 121 A CA 0.296 52.335 52.037 0.004 0.000 0.789 121 A CB 0.321 19.319 19.000 -0.003 0.000 1.025 121 A HN 0.467 nan 8.150 nan 0.000 0.490 122 E N -0.309 119.896 120.200 0.007 0.000 2.242 122 E HA 0.509 4.860 4.350 0.000 0.000 0.275 122 E C -0.646 175.948 176.600 -0.009 0.000 1.002 122 E CA -0.650 55.756 56.400 0.009 0.000 0.841 122 E CB 1.806 31.517 29.700 0.019 0.000 1.109 122 E HN 0.607 nan 8.360 nan 0.000 0.394 123 V N -1.052 118.849 119.914 -0.022 0.000 3.078 123 V HA 0.457 4.577 4.120 0.000 0.000 0.311 123 V C -0.512 175.534 176.094 -0.081 0.000 1.138 123 V CA -1.065 61.204 62.300 -0.052 0.000 1.007 123 V CB 1.906 33.690 31.823 -0.065 0.000 1.045 123 V HN 0.713 nan 8.190 nan 0.000 0.432 124 E N 1.354 121.497 120.200 -0.095 0.000 2.200 124 E HA 0.616 4.966 4.350 0.000 0.000 0.283 124 E C -1.355 175.135 176.600 -0.184 0.000 1.015 124 E CA -0.471 55.871 56.400 -0.097 0.000 0.819 124 E CB 1.742 31.421 29.700 -0.034 0.000 1.081 124 E HN 0.702 nan 8.360 nan 0.000 0.397 125 V N 4.739 124.467 119.914 -0.310 0.000 2.680 125 V HA 0.394 4.514 4.120 0.000 0.000 0.309 125 V C -0.960 175.080 176.094 -0.090 0.000 1.052 125 V CA -0.872 61.197 62.300 -0.386 0.000 0.908 125 V CB 1.350 32.670 31.823 -0.839 0.000 1.001 125 V HN 0.664 nan 8.190 nan 0.000 0.431 126 W N 2.382 123.562 121.300 -0.200 0.000 2.587 126 W HA 0.661 5.321 4.660 0.000 0.000 0.324 126 W C -0.065 176.495 176.519 0.067 0.000 1.040 126 W CA -0.942 56.353 57.345 -0.083 0.000 1.222 126 W CB 1.481 30.855 29.460 -0.143 0.000 1.381 126 W HN 0.571 nan 8.180 nan 0.000 0.483 127 Q N 3.560 123.539 119.800 0.298 0.000 2.331 127 Q HA 0.679 5.019 4.340 0.000 0.000 0.267 127 Q C -1.292 174.712 176.000 0.007 0.000 1.006 127 Q CA -0.372 55.488 55.803 0.095 0.000 0.818 127 Q CB 1.259 30.034 28.738 0.060 0.000 1.276 127 Q HN 0.570 nan 8.270 nan 0.000 0.450 128 I N 6.559 127.132 120.570 0.004 0.000 2.439 128 I HA 0.246 4.416 4.170 0.000 0.000 0.283 128 I C 0.185 176.233 176.117 -0.116 0.000 1.023 128 I CA -0.498 60.799 61.300 -0.004 0.000 1.100 128 I CB 1.023 39.124 38.000 0.168 0.000 1.238 128 I HN 0.927 nan 8.210 nan 0.000 0.445 129 L N 4.212 125.344 121.223 -0.151 0.000 6.412 129 L HA -0.337 4.003 4.340 0.000 0.000 0.053 129 L C 0.426 177.161 176.870 -0.225 0.000 2.199 129 L CA 1.124 55.855 54.840 -0.182 0.000 1.611 129 L CB -0.702 41.252 42.059 -0.174 0.000 2.801 129 L HN 0.645 nan 8.230 nan 0.000 1.044 130 D N 1.063 121.332 120.400 -0.217 0.000 2.342 130 D HA 0.171 4.811 4.640 0.000 0.000 0.221 130 D C 0.333 176.492 176.300 -0.234 0.000 1.101 130 D CA 0.461 54.340 54.000 -0.200 0.000 0.837 130 D CB 0.273 41.006 40.800 -0.111 0.000 0.938 130 D HN 0.238 nan 8.370 nan 0.000 0.508 131 R N -0.079 120.220 120.500 -0.335 0.000 2.778 131 R HA 0.517 4.857 4.340 0.000 0.000 0.277 131 R C -0.995 175.217 176.300 -0.146 0.000 0.977 131 R CA -0.673 55.276 56.100 -0.251 0.000 0.950 131 R CB 1.657 31.533 30.300 -0.706 0.000 1.165 131 R HN -0.106 nan 8.270 nan 0.000 0.474 132 Y N 0.228 120.720 120.300 0.319 0.000 2.524 132 Y HA 0.447 4.997 4.550 0.000 0.000 0.344 132 Y C -0.113 176.000 175.900 0.356 0.000 1.012 132 Y CA -0.851 57.455 58.100 0.344 0.000 1.068 132 Y CB 2.071 40.696 38.460 0.276 0.000 1.249 132 Y HN 0.271 nan 8.280 nan 0.000 0.468 133 K N 2.718 123.307 120.400 0.314 0.000 2.507 133 K HA 0.552 4.872 4.320 0.000 0.000 0.251 133 K C -1.621 174.945 176.600 -0.057 0.000 0.943 133 K CA -0.455 55.864 56.287 0.054 0.000 0.794 133 K CB 1.212 33.531 32.500 -0.302 0.000 1.188 133 K HN 0.718 nan 8.250 nan 0.000 0.428 134 I N 6.661 127.199 120.570 -0.054 0.000 2.379 134 I HA 0.025 4.195 4.170 0.000 0.000 0.290 134 I C 1.089 177.066 176.117 -0.233 0.000 1.063 134 I CA -0.461 60.764 61.300 -0.125 0.000 1.351 134 I CB 0.742 38.706 38.000 -0.061 0.000 1.410 134 I HN 0.671 nan 8.210 nan 0.000 0.505 135 I N 5.648 126.009 120.570 -0.349 0.000 2.429 135 I HA 0.061 4.231 4.170 0.000 0.000 0.247 135 I C 1.057 177.016 176.117 -0.263 0.000 1.099 135 I CA 1.265 62.297 61.300 -0.447 0.000 1.422 135 I CB -0.597 36.973 38.000 -0.717 0.000 1.112 135 I HN 0.680 nan 8.210 nan 0.000 0.430 136 R N -0.505 119.883 120.500 -0.186 0.000 2.709 136 R HA 0.460 4.801 4.340 0.000 0.000 0.270 136 R C -1.598 174.654 176.300 -0.081 0.000 1.038 136 R CA -0.658 55.371 56.100 -0.117 0.000 0.872 136 R CB 1.631 31.871 30.300 -0.100 0.000 1.259 136 R HN -0.223 nan 8.270 nan 0.000 0.473 137 V N 3.172 123.052 119.914 -0.057 0.000 2.583 137 V HA 0.283 4.403 4.120 0.000 0.000 0.287 137 V C 0.353 176.430 176.094 -0.028 0.000 1.051 137 V CA 0.096 62.373 62.300 -0.039 0.000 1.010 137 V CB 0.970 32.775 31.823 -0.030 0.000 0.988 137 V HN 0.938 nan 8.190 nan 0.000 0.478 138 K N 2.385 122.773 120.400 -0.019 0.000 8.117 138 K HA -0.083 4.237 4.320 0.000 0.000 0.199 138 K C 0.768 177.366 176.600 -0.003 0.000 1.588 138 K CA 1.082 57.364 56.287 -0.007 0.000 0.955 138 K CB -1.825 30.672 32.500 -0.005 0.000 0.369 138 K HN 1.860 nan 8.250 nan 0.000 0.441 139 G N 0.000 108.799 108.800 -0.002 0.000 5.446 139 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 139 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 139 G CA 0.000 45.105 45.100 0.009 0.000 0.502 139 G HN 0.000 nan 8.290 nan 0.000 0.925