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 3oi5_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 1.050 121.437 120.400 -0.022 0.000 2.532 2 K HA 0.788 5.108 4.320 0.000 0.000 0.265 2 K C -1.320 174.960 176.600 -0.532 0.000 0.948 2 K CA -0.395 55.748 56.287 -0.241 0.000 0.842 2 K CB 2.818 35.171 32.500 -0.245 0.000 1.392 2 K HN 0.700 nan 8.250 nan 0.000 0.436 3 T N 0.686 114.749 114.554 -0.819 0.000 2.919 3 T HA 0.477 4.827 4.350 0.000 0.000 0.282 3 T C -0.637 173.201 174.700 -1.436 0.000 1.020 3 T CA -0.329 61.276 62.100 -0.824 0.000 0.994 3 T CB 0.617 69.349 68.868 -0.226 0.000 1.180 3 T HN 0.608 nan 8.240 nan 0.000 0.566 4 Y N -2.146 118.159 120.300 0.009 0.000 2.922 4 Y HA 0.298 4.848 4.550 0.000 0.000 0.294 4 Y C 0.230 176.136 175.900 0.010 0.000 0.979 4 Y CA -0.803 57.306 58.100 0.016 0.000 1.228 4 Y CB -0.763 37.711 38.460 0.023 0.000 1.425 4 Y HN 0.233 nan 8.280 nan 0.000 0.588 5 V N 5.063 125.070 119.914 0.156 0.000 2.617 5 V HA 0.056 4.176 4.120 0.000 0.000 0.304 5 V C -1.946 174.178 176.094 0.049 0.000 1.040 5 V CA -0.646 61.707 62.300 0.088 0.000 1.149 5 V CB 0.244 32.102 31.823 0.058 0.000 0.914 5 V HN 0.063 nan 8.190 nan 0.000 0.487 6 P HA 0.476 nan 4.420 nan 0.000 0.301 6 P C -0.681 176.626 177.300 0.011 0.000 1.338 6 P CA -0.879 62.234 63.100 0.022 0.000 0.834 6 P CB 1.016 32.726 31.700 0.017 0.000 0.967 7 K N 1.134 121.542 120.400 0.013 0.000 2.140 7 K HA 0.213 4.533 4.320 0.000 0.000 0.237 7 K C 0.211 176.819 176.600 0.013 0.000 1.045 7 K CA -0.746 55.547 56.287 0.011 0.000 0.896 7 K CB 0.168 32.674 32.500 0.011 0.000 1.122 7 K HN 0.437 nan 8.250 nan 0.000 0.503 8 Q N 0.445 120.254 119.800 0.015 0.000 2.283 8 Q HA 0.145 4.485 4.340 0.000 0.000 0.301 8 Q C -0.592 175.425 176.000 0.029 0.000 1.063 8 Q CA -0.196 55.621 55.803 0.022 0.000 0.952 8 Q CB 0.048 28.800 28.738 0.022 0.000 1.166 8 Q HN 0.209 nan 8.270 nan 0.000 0.381 9 V N 0.438 120.377 119.914 0.041 0.000 2.888 9 V HA 0.241 4.361 4.120 0.000 0.000 0.309 9 V C -0.449 175.690 176.094 0.073 0.000 1.114 9 V CA -1.247 61.082 62.300 0.049 0.000 0.940 9 V CB 1.935 33.786 31.823 0.046 0.000 1.021 9 V HN 0.725 nan 8.190 nan 0.000 0.426 10 E N 4.441 124.684 120.200 0.072 0.000 2.452 10 E HA 0.233 4.583 4.350 0.000 0.000 0.261 10 E C -2.270 174.415 176.600 0.142 0.000 0.987 10 E CA -0.672 55.784 56.400 0.095 0.000 0.926 10 E CB 0.569 30.311 29.700 0.069 0.000 0.934 10 E HN 0.583 nan 8.360 nan 0.000 0.452 11 P HA 0.201 nan 4.420 nan 0.000 0.293 11 P C -1.016 176.482 177.300 0.330 0.000 1.313 11 P CA -0.428 62.857 63.100 0.309 0.000 0.787 11 P CB 0.895 32.922 31.700 0.546 0.000 0.910 12 R N 3.071 123.735 120.500 0.273 0.000 2.442 12 R HA 0.177 4.517 4.340 0.000 0.000 0.291 12 R C -0.204 176.316 176.300 0.367 0.000 1.069 12 R CA -0.157 56.109 56.100 0.278 0.000 1.022 12 R CB 0.201 30.622 30.300 0.201 0.000 0.976 12 R HN 0.382 nan 8.270 nan 0.000 0.443 13 W N 3.145 124.490 121.300 0.074 0.000 2.030 13 W HA 0.433 5.093 4.660 0.000 0.000 0.360 13 W C -0.246 176.316 176.519 0.073 0.000 1.370 13 W CA 0.075 57.472 57.345 0.086 0.000 1.433 13 W CB 0.613 30.061 29.460 -0.020 0.000 1.204 13 W HN 0.192 nan 8.180 nan 0.000 0.649 14 V N 2.353 122.422 119.914 0.258 0.000 3.098 14 V HA 0.429 4.549 4.120 0.000 0.000 0.294 14 V C -1.819 174.336 176.094 0.102 0.000 1.351 14 V CA -1.156 61.224 62.300 0.134 0.000 0.999 14 V CB 2.207 34.066 31.823 0.059 0.000 1.104 14 V HN 0.300 nan 8.190 nan 0.000 0.438 15 L N 6.028 127.298 121.223 0.080 0.000 2.409 15 L HA 0.764 5.104 4.340 0.000 0.000 0.272 15 L C -1.408 175.495 176.870 0.055 0.000 0.980 15 L CA -0.447 54.435 54.840 0.070 0.000 0.826 15 L CB 1.534 43.645 42.059 0.087 0.000 1.268 15 L HN 0.813 nan 8.230 nan 0.000 0.407 16 I N 4.172 124.771 120.570 0.049 0.000 2.548 16 I HA 0.382 4.552 4.170 0.000 0.000 0.287 16 I C -1.532 174.616 176.117 0.051 0.000 1.103 16 I CA -0.205 61.117 61.300 0.037 0.000 1.049 16 I CB 1.907 39.913 38.000 0.010 0.000 1.232 16 I HN 0.675 nan 8.210 nan 0.000 0.429 17 D N 6.562 126.995 120.400 0.054 0.000 2.349 17 D HA 0.589 5.229 4.640 0.000 0.000 0.232 17 D C -0.303 176.020 176.300 0.039 0.000 1.071 17 D CA -0.392 53.642 54.000 0.056 0.000 0.832 17 D CB 1.952 42.789 40.800 0.063 0.000 1.086 17 D HN 0.609 nan 8.370 nan 0.000 0.504 18 A N 3.772 126.612 122.820 0.034 0.000 2.827 18 A HA 0.170 4.490 4.320 0.000 0.000 0.300 18 A C 1.437 179.037 177.584 0.028 0.000 1.237 18 A CA -0.020 52.033 52.037 0.026 0.000 0.964 18 A CB -0.573 18.437 19.000 0.018 0.000 1.143 18 A HN 0.756 nan 8.150 nan 0.000 0.554 19 E N 0.293 120.512 120.200 0.032 0.000 2.136 19 E HA -0.247 4.103 4.350 0.000 0.000 0.202 19 E C 1.684 178.299 176.600 0.025 0.000 1.019 19 E CA 2.114 58.532 56.400 0.030 0.000 0.819 19 E CB -0.506 29.212 29.700 0.031 0.000 0.739 19 E HN 0.437 nan 8.360 nan 0.000 0.458 20 G N 0.736 109.549 108.800 0.023 0.000 2.422 20 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 20 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 20 G C 0.697 175.608 174.900 0.019 0.000 1.140 20 G CA 0.375 45.487 45.100 0.019 0.000 0.775 20 G HN 0.029 nan 8.290 nan 0.000 0.545 21 K N 0.723 121.135 120.400 0.020 0.000 2.090 21 K HA 0.346 4.666 4.320 0.000 0.000 0.249 21 K C -0.169 176.444 176.600 0.020 0.000 0.995 21 K CA -0.286 56.011 56.287 0.017 0.000 0.914 21 K CB 0.787 33.296 32.500 0.015 0.000 1.057 21 K HN -0.076 nan 8.250 nan 0.000 0.462 22 T N 2.539 117.104 114.554 0.018 0.000 2.727 22 T HA 0.185 4.535 4.350 0.000 0.000 0.295 22 T C 0.550 175.265 174.700 0.025 0.000 0.915 22 T CA -0.594 61.519 62.100 0.021 0.000 1.066 22 T CB -0.483 68.395 68.868 0.016 0.000 0.891 22 T HN 0.434 nan 8.240 nan 0.000 0.516 23 L N 1.861 123.105 121.223 0.036 0.000 2.628 23 L HA 0.419 4.759 4.340 0.000 0.000 0.274 23 L C 0.974 177.868 176.870 0.041 0.000 1.209 23 L CA 0.490 55.356 54.840 0.044 0.000 0.930 23 L CB -0.449 41.651 42.059 0.068 0.000 1.183 23 L HN 0.808 nan 8.230 nan 0.000 0.492 24 G N 3.042 111.861 108.800 0.033 0.000 2.981 24 G HA2 -0.229 3.731 3.960 0.000 0.000 0.198 24 G HA3 -0.229 3.731 3.960 0.000 0.000 0.198 24 G C 1.133 176.042 174.900 0.015 0.000 1.806 24 G CA 0.079 45.196 45.100 0.028 0.000 1.374 24 G HN 0.579 nan 8.290 nan 0.000 0.555 25 R N 0.365 120.872 120.500 0.012 0.000 2.091 25 R HA 0.022 4.362 4.340 0.000 0.000 0.238 25 R C 2.664 178.965 176.300 0.001 0.000 1.136 25 R CA 1.866 57.969 56.100 0.005 0.000 0.959 25 R CB -0.652 29.651 30.300 0.005 0.000 0.856 25 R HN 0.573 nan 8.270 nan 0.000 0.437 26 L N 0.611 121.837 121.223 0.005 0.000 2.023 26 L HA 0.011 4.351 4.340 0.000 0.000 0.205 26 L C 2.310 179.176 176.870 -0.008 0.000 1.073 26 L CA 2.126 56.965 54.840 -0.001 0.000 0.745 26 L CB -0.964 41.098 42.059 0.005 0.000 0.900 26 L HN 0.105 nan 8.230 nan 0.000 0.435 27 A N -0.863 121.959 122.820 0.003 0.000 1.915 27 A HA -0.335 3.986 4.320 0.000 0.000 0.220 27 A C 2.327 179.905 177.584 -0.010 0.000 1.198 27 A CA 2.885 54.923 52.037 0.002 0.000 0.647 27 A CB -1.605 17.410 19.000 0.025 0.000 0.825 27 A HN 0.587 nan 8.150 nan 0.000 0.456 28 T N -0.175 114.375 114.554 -0.007 0.000 2.607 28 T HA -0.208 4.143 4.350 0.000 0.000 0.267 28 T C 1.918 176.599 174.700 -0.033 0.000 1.049 28 T CA 1.982 64.073 62.100 -0.015 0.000 1.162 28 T CB -0.300 68.560 68.868 -0.013 0.000 0.863 28 T HN 0.649 nan 8.240 nan 0.000 0.424 29 K N 0.547 120.924 120.400 -0.037 0.000 2.009 29 K HA -0.045 4.275 4.320 0.000 0.000 0.210 29 K C 2.273 178.825 176.600 -0.081 0.000 1.049 29 K CA 1.429 57.682 56.287 -0.056 0.000 0.929 29 K CB -0.566 31.906 32.500 -0.047 0.000 0.714 29 K HN 0.330 nan 8.250 nan 0.000 0.440 30 I N 1.563 122.090 120.570 -0.072 0.000 2.185 30 I HA -0.366 3.804 4.170 0.000 0.000 0.246 30 I C 2.646 178.703 176.117 -0.100 0.000 1.088 30 I CA 1.435 62.679 61.300 -0.093 0.000 1.347 30 I CB -0.489 37.463 38.000 -0.080 0.000 1.041 30 I HN 0.237 nan 8.210 nan 0.000 0.415 31 A N 0.238 123.018 122.820 -0.066 0.000 1.841 31 A HA -0.215 4.105 4.320 0.000 0.000 0.214 31 A C 2.369 179.924 177.584 -0.049 0.000 1.195 31 A CA 2.471 54.480 52.037 -0.046 0.000 0.611 31 A CB -1.258 17.733 19.000 -0.015 0.000 0.835 31 A HN 0.375 nan 8.150 nan 0.000 0.443 32 T N 0.480 114.999 114.554 -0.059 0.000 2.649 32 T HA -0.213 4.137 4.350 0.000 0.000 0.268 32 T C 1.759 176.405 174.700 -0.090 0.000 1.036 32 T CA 1.765 63.824 62.100 -0.068 0.000 1.157 32 T CB -0.419 68.398 68.868 -0.084 0.000 0.861 32 T HN 0.176 nan 8.240 nan 0.000 0.445 33 L N 0.447 121.557 121.223 -0.189 0.000 2.017 33 L HA -0.026 4.314 4.340 0.000 0.000 0.208 33 L C 2.330 179.090 176.870 -0.182 0.000 1.073 33 L CA 1.371 55.989 54.840 -0.371 0.000 0.745 33 L CB -1.406 40.454 42.059 -0.331 0.000 0.894 33 L HN 0.227 nan 8.230 nan 0.000 0.432 34 L N -0.140 121.013 121.223 -0.117 0.000 1.944 34 L HA -0.195 4.145 4.340 0.000 0.000 0.218 34 L C 1.532 178.410 176.870 0.013 0.000 1.075 34 L CA 1.364 56.146 54.840 -0.096 0.000 0.767 34 L CB -1.187 40.815 42.059 -0.094 0.000 0.890 34 L HN 0.384 nan 8.230 nan 0.000 0.434 35 R N -0.446 120.120 120.500 0.109 0.000 2.784 35 R HA 0.155 4.495 4.340 0.000 0.000 0.266 35 R C 1.055 177.615 176.300 0.433 0.000 1.044 35 R CA 0.381 56.678 56.100 0.328 0.000 1.151 35 R CB -0.448 30.150 30.300 0.497 0.000 1.037 35 R HN 0.280 nan 8.270 nan 0.000 0.478 36 G N 1.201 110.411 108.800 0.683 0.000 3.186 36 G HA2 -0.176 3.784 3.960 0.000 0.000 0.214 36 G HA3 -0.176 3.784 3.960 0.000 0.000 0.214 36 G C 1.135 176.322 174.900 0.477 0.000 1.222 36 G CA -0.137 45.335 45.100 0.620 0.000 0.921 36 G HN 0.551 nan 8.290 nan 0.000 0.504 37 K N 2.055 122.568 120.400 0.189 0.000 2.103 37 K HA -0.214 4.106 4.320 0.000 0.000 0.207 37 K C 2.305 178.878 176.600 -0.044 0.000 1.048 37 K CA 1.872 57.979 56.287 -0.300 0.000 0.930 37 K CB -0.412 31.860 32.500 -0.379 0.000 0.716 37 K HN 0.558 nan 8.250 nan 0.000 0.444 38 H N -0.657 118.363 119.070 -0.082 0.000 2.421 38 H HA -0.020 4.536 4.556 0.000 0.000 0.298 38 H C 0.450 175.773 175.328 -0.008 0.000 1.087 38 H CA 0.832 56.853 56.048 -0.045 0.000 1.330 38 H CB -0.784 28.969 29.762 -0.014 0.000 1.388 38 H HN 0.068 nan 8.280 nan 0.000 0.526 39 R N 3.190 123.423 120.500 -0.445 0.000 2.401 39 R HA 0.066 4.406 4.340 0.000 0.000 0.299 39 R C -1.697 174.576 176.300 -0.045 0.000 1.064 39 R CA -1.199 54.731 56.100 -0.284 0.000 1.000 39 R CB 0.636 30.798 30.300 -0.230 0.000 0.973 39 R HN 0.190 nan 8.270 nan 0.000 0.438 40 P HA 0.036 nan 4.420 nan 0.000 0.257 40 P C -0.882 176.468 177.300 0.083 0.000 1.281 40 P CA 0.501 63.618 63.100 0.028 0.000 0.826 40 P CB 0.424 32.129 31.700 0.009 0.000 1.237 41 D N -0.264 120.188 120.400 0.088 0.000 2.722 41 D HA 0.029 4.669 4.640 0.000 0.000 0.239 41 D C 0.070 176.466 176.300 0.161 0.000 1.249 41 D CA -0.240 53.819 54.000 0.099 0.000 0.830 41 D CB 0.156 40.987 40.800 0.052 0.000 1.025 41 D HN 0.296 nan 8.370 nan 0.000 0.486 42 W N 2.031 123.325 121.300 -0.011 0.000 2.415 42 W HA 0.462 5.122 4.660 0.000 0.000 0.355 42 W C -1.093 175.429 176.519 0.004 0.000 1.161 42 W CA -0.240 57.100 57.345 -0.008 0.000 1.315 42 W CB 1.373 30.826 29.460 -0.012 0.000 1.261 42 W HN -0.243 nan 8.180 nan 0.000 0.636 43 T N 3.349 117.334 114.554 -0.949 0.000 3.393 43 T HA 0.149 4.499 4.350 0.000 0.000 0.359 43 T C -2.235 171.752 174.700 -1.188 0.000 1.380 43 T CA -0.714 60.913 62.100 -0.788 0.000 1.132 43 T CB 2.204 70.872 68.868 -0.333 0.000 1.284 43 T HN 0.267 nan 8.240 nan 0.000 0.477 44 P HA 0.071 nan 4.420 nan 0.000 0.251 44 P C 0.625 177.699 177.300 -0.376 0.000 1.223 44 P CA 0.305 62.975 63.100 -0.716 0.000 0.796 44 P CB 0.085 31.639 31.700 -0.244 0.000 1.068 45 N N -0.568 117.956 118.700 -0.293 0.000 2.368 45 N HA -0.060 4.680 4.740 0.000 0.000 0.176 45 N C 1.592 176.997 175.510 -0.175 0.000 1.021 45 N CA 0.255 53.198 53.050 -0.178 0.000 0.888 45 N CB -1.295 37.118 38.487 -0.123 0.000 0.995 45 N HN -0.126 nan 8.380 nan 0.000 0.437 46 V N 0.003 119.782 119.914 -0.225 0.000 2.535 46 V HA 0.287 4.407 4.120 0.000 0.000 0.246 46 V C 0.563 176.566 176.094 -0.151 0.000 1.045 46 V CA 1.025 63.226 62.300 -0.165 0.000 1.058 46 V CB -1.028 30.698 31.823 -0.162 0.000 0.689 46 V HN 0.575 nan 8.190 nan 0.000 0.461 47 A N -0.135 122.557 122.820 -0.213 0.000 2.740 47 A HA -0.139 4.181 4.320 0.000 0.000 0.291 47 A C 0.065 177.586 177.584 -0.104 0.000 1.432 47 A CA 1.066 53.011 52.037 -0.155 0.000 0.728 47 A CB -2.110 16.826 19.000 -0.107 0.000 1.091 47 A HN 0.894 nan 8.150 nan 0.000 0.431 48 M N -0.945 118.600 119.600 -0.092 0.000 2.768 48 M HA 0.987 5.467 4.480 0.000 0.000 0.274 48 M C 0.890 177.217 176.300 0.044 0.000 1.076 48 M CA -0.688 54.604 55.300 -0.014 0.000 0.928 48 M CB -0.246 32.363 32.600 0.015 0.000 1.596 48 M HN 2.347 nan 8.290 nan 0.000 0.546 49 G N -0.526 108.336 108.800 0.103 0.000 2.539 49 G HA2 0.098 4.058 3.960 0.000 0.000 0.686 49 G HA3 0.098 4.058 3.960 0.000 0.000 0.686 49 G C -1.753 173.212 174.900 0.108 0.000 1.258 49 G CA -0.947 44.280 45.100 0.211 0.000 0.846 49 G HN 0.889 nan 8.290 nan 0.000 0.647 50 D N -0.214 120.289 120.400 0.171 0.000 2.449 50 D HA 0.385 5.025 4.640 0.000 0.000 0.236 50 D C 0.521 176.729 176.300 -0.154 0.000 1.149 50 D CA 0.620 54.663 54.000 0.072 0.000 0.878 50 D CB 0.175 41.008 40.800 0.055 0.000 1.198 50 D HN 0.294 nan 8.370 nan 0.000 0.446 51 F N 1.108 120.821 119.950 -0.396 0.000 2.471 51 F HA 0.185 4.712 4.527 0.000 0.000 0.365 51 F C 0.436 175.888 175.800 -0.580 0.000 1.095 51 F CA -0.373 57.178 58.000 -0.747 0.000 1.174 51 F CB 0.572 38.493 39.000 -1.799 0.000 1.105 51 F HN -0.065 nan 8.300 nan 0.000 0.535 52 V N 5.633 125.364 119.914 -0.305 0.000 2.347 52 V HA 0.335 4.455 4.120 0.000 0.000 0.280 52 V C -0.409 175.608 176.094 -0.129 0.000 1.021 52 V CA -0.737 61.454 62.300 -0.182 0.000 0.847 52 V CB 1.509 33.225 31.823 -0.179 0.000 0.990 52 V HN 0.399 nan 8.190 nan 0.000 0.444 53 V N 6.354 126.253 119.914 -0.026 0.000 2.313 53 V HA 0.358 4.478 4.120 0.000 0.000 0.278 53 V C -0.001 176.133 176.094 0.067 0.000 1.017 53 V CA -0.598 61.741 62.300 0.066 0.000 0.823 53 V CB 1.533 33.444 31.823 0.148 0.000 1.010 53 V HN 0.580 nan 8.190 nan 0.000 0.443 54 V N 6.410 126.360 119.914 0.059 0.000 2.432 54 V HA 0.422 4.542 4.120 0.000 0.000 0.275 54 V C 0.334 176.527 176.094 0.166 0.000 1.043 54 V CA -0.207 62.135 62.300 0.070 0.000 0.925 54 V CB 1.547 33.375 31.823 0.008 0.000 0.985 54 V HN 0.659 nan 8.190 nan 0.000 0.466 55 V N 3.083 123.094 119.914 0.161 0.000 3.302 55 V HA 0.421 4.541 4.120 0.000 0.000 0.316 55 V C 0.689 176.854 176.094 0.119 0.000 1.111 55 V CA -1.379 61.031 62.300 0.184 0.000 1.029 55 V CB 0.636 32.572 31.823 0.187 0.000 1.170 55 V HN 0.932 nan 8.190 nan 0.000 0.452 56 N N 0.503 119.265 118.700 0.103 0.000 2.725 56 N HA -0.181 4.559 4.740 0.000 0.000 0.280 56 N C 0.420 175.968 175.510 0.063 0.000 1.017 56 N CA 0.347 53.440 53.050 0.072 0.000 0.813 56 N CB -0.374 38.146 38.487 0.055 0.000 0.931 56 N HN 0.987 nan 8.380 nan 0.000 0.570 57 A N 2.001 124.861 122.820 0.066 0.000 2.404 57 A HA 0.207 4.527 4.320 0.000 0.000 0.258 57 A C 0.643 178.255 177.584 0.046 0.000 1.644 57 A CA 0.607 52.673 52.037 0.047 0.000 0.847 57 A CB -0.007 19.015 19.000 0.037 0.000 1.473 57 A HN 0.752 nan 8.150 nan 0.000 0.602 58 D N -2.400 118.026 120.400 0.043 0.000 7.519 58 D HA -0.285 4.355 4.640 0.000 0.000 0.308 58 D C -0.123 176.199 176.300 0.038 0.000 2.550 58 D CA 1.320 55.344 54.000 0.041 0.000 1.610 58 D CB -0.620 40.203 40.800 0.038 0.000 1.103 58 D HN 0.887 nan 8.370 nan 0.000 1.127 59 K N -1.649 118.772 120.400 0.034 0.000 3.086 59 K HA -0.237 4.083 4.320 0.000 0.000 0.288 59 K C 0.367 176.986 176.600 0.032 0.000 1.127 59 K CA 1.448 57.753 56.287 0.031 0.000 0.854 59 K CB -1.678 30.838 32.500 0.028 0.000 1.213 59 K HN 0.484 nan 8.250 nan 0.000 0.456 60 I N 2.125 122.717 120.570 0.037 0.000 2.471 60 I HA 0.088 4.258 4.170 0.000 0.000 0.286 60 I C 0.910 177.049 176.117 0.037 0.000 1.079 60 I CA -0.477 60.846 61.300 0.037 0.000 1.398 60 I CB 0.334 38.361 38.000 0.043 0.000 1.403 60 I HN -0.015 nan 8.210 nan 0.000 0.530 61 R N 4.638 125.157 120.500 0.031 0.000 2.543 61 R HA 0.451 4.791 4.340 0.000 0.000 0.277 61 R C -0.545 175.773 176.300 0.031 0.000 1.074 61 R CA -0.426 55.691 56.100 0.028 0.000 1.076 61 R CB 1.609 31.921 30.300 0.021 0.000 0.993 61 R HN 0.491 nan 8.270 nan 0.000 0.459 62 V N 2.316 122.247 119.914 0.028 0.000 2.709 62 V HA 0.162 4.282 4.120 0.000 0.000 0.308 62 V C 1.098 177.202 176.094 0.017 0.000 1.062 62 V CA -0.309 62.007 62.300 0.027 0.000 0.901 62 V CB 2.242 34.086 31.823 0.035 0.000 1.003 62 V HN 1.032 nan 8.190 nan 0.000 0.425 63 T N 3.377 117.937 114.554 0.011 0.000 2.634 63 T HA 0.153 4.503 4.350 0.000 0.000 0.243 63 T C 1.328 176.029 174.700 0.002 0.000 1.121 63 T CA 0.819 62.922 62.100 0.006 0.000 1.315 63 T CB -0.822 68.048 68.868 0.004 0.000 0.944 63 T HN 1.048 nan 8.240 nan 0.000 0.402 64 G N 1.575 110.374 108.800 -0.002 0.000 2.335 64 G HA2 0.236 4.196 3.960 0.000 0.000 0.285 64 G HA3 0.236 4.196 3.960 0.000 0.000 0.285 64 G C 0.029 174.926 174.900 -0.006 0.000 1.448 64 G CA -0.459 44.638 45.100 -0.006 0.000 1.070 64 G HN 0.366 nan 8.290 nan 0.000 0.564 65 K N 1.147 121.542 120.400 -0.010 0.000 2.333 65 K HA 0.173 4.493 4.320 0.000 0.000 0.241 65 K C 1.015 177.606 176.600 -0.015 0.000 1.193 65 K CA -0.288 55.994 56.287 -0.009 0.000 1.142 65 K CB 0.627 33.122 32.500 -0.008 0.000 1.731 65 K HN 0.313 nan 8.250 nan 0.000 0.344 66 K N 0.646 121.039 120.400 -0.013 0.000 2.487 66 K HA 0.072 4.392 4.320 0.000 0.000 0.192 66 K C 0.838 177.436 176.600 -0.004 0.000 1.027 66 K CA -0.123 56.153 56.287 -0.019 0.000 1.054 66 K CB 0.249 32.739 32.500 -0.017 0.000 0.824 66 K HN 0.308 nan 8.250 nan 0.000 0.510 67 L N 2.684 123.908 121.223 0.002 0.000 2.827 67 L HA -0.084 4.256 4.340 0.000 0.000 0.293 67 L C -0.123 176.746 176.870 -0.001 0.000 1.156 67 L CA 0.828 55.672 54.840 0.006 0.000 1.145 67 L CB -0.996 41.066 42.059 0.005 0.000 1.474 67 L HN 0.433 nan 8.230 nan 0.000 0.442 68 E N 1.175 121.374 120.200 -0.001 0.000 2.868 68 E HA -0.265 4.085 4.350 0.000 0.000 0.278 68 E C 0.757 177.344 176.600 -0.020 0.000 1.009 68 E CA 0.674 57.070 56.400 -0.008 0.000 0.856 68 E CB -0.469 29.228 29.700 -0.005 0.000 1.428 68 E HN 0.741 nan 8.360 nan 0.000 0.423 69 Q N -0.643 119.139 119.800 -0.030 0.000 2.404 69 Q HA 0.056 4.396 4.340 0.000 0.000 0.262 69 Q C 0.474 176.426 176.000 -0.080 0.000 0.846 69 Q CA -0.073 55.703 55.803 -0.046 0.000 0.978 69 Q CB 0.446 29.162 28.738 -0.037 0.000 1.156 69 Q HN -0.067 nan 8.270 nan 0.000 0.548 70 K N 2.333 122.671 120.400 -0.103 0.000 2.315 70 K HA 0.099 4.419 4.320 0.000 0.000 0.291 70 K C -0.720 175.706 176.600 -0.290 0.000 1.074 70 K CA 0.152 56.314 56.287 -0.208 0.000 0.936 70 K CB -0.004 32.365 32.500 -0.219 0.000 1.049 70 K HN -0.058 nan 8.250 nan 0.000 0.471 71 I N 6.172 126.573 120.570 -0.281 0.000 2.342 71 I HA 0.073 4.243 4.170 0.000 0.000 0.291 71 I C -0.088 175.831 176.117 -0.329 0.000 1.010 71 I CA -0.502 60.666 61.300 -0.221 0.000 1.308 71 I CB 0.665 38.598 38.000 -0.111 0.000 1.400 71 I HN 0.593 nan 8.210 nan 0.000 0.488 72 Y N 5.042 125.313 120.300 -0.048 0.000 2.928 72 Y HA 0.059 4.609 4.550 0.000 0.000 0.390 72 Y C 1.972 177.864 175.900 -0.014 0.000 1.101 72 Y CA -0.203 57.854 58.100 -0.071 0.000 1.777 72 Y CB 0.066 38.468 38.460 -0.097 0.000 1.720 72 Y HN 0.636 nan 8.280 nan 0.000 0.484 73 T N -0.204 114.392 114.554 0.071 0.000 2.515 73 T HA -0.407 3.943 4.350 0.000 0.000 0.246 73 T C 1.851 176.668 174.700 0.196 0.000 1.268 73 T CA 2.327 64.476 62.100 0.083 0.000 1.136 73 T CB -0.124 68.770 68.868 0.042 0.000 0.847 73 T HN 0.575 nan 8.240 nan 0.000 0.442 74 R N -0.705 119.906 120.500 0.185 0.000 1.871 74 R HA -0.217 4.123 4.340 0.000 0.000 0.093 74 R C 0.208 176.653 176.300 0.243 0.000 0.930 74 R CA 2.333 58.568 56.100 0.225 0.000 1.081 74 R CB -1.871 28.609 30.300 0.300 0.000 0.615 74 R HN 0.531 nan 8.270 nan 0.000 0.429 75 Y N 1.207 121.526 120.300 0.031 0.000 2.518 75 Y HA 0.405 4.955 4.550 0.000 0.000 0.344 75 Y C 0.496 176.405 175.900 0.016 0.000 0.982 75 Y CA -1.154 56.960 58.100 0.022 0.000 1.234 75 Y CB 1.240 39.712 38.460 0.020 0.000 1.114 75 Y HN -0.026 nan 8.280 nan 0.000 0.515 76 S N 2.201 117.979 115.700 0.129 0.000 2.448 76 S HA 0.385 4.855 4.470 0.000 0.000 0.279 76 S C 1.313 175.965 174.600 0.087 0.000 1.195 76 S CA -0.033 58.224 58.200 0.096 0.000 1.051 76 S CB 0.412 63.654 63.200 0.070 0.000 0.948 76 S HN 0.969 nan 8.310 nan 0.000 0.493 77 G N 3.548 112.396 108.800 0.080 0.000 2.505 77 G HA2 -0.032 3.928 3.960 0.000 0.000 0.214 77 G HA3 -0.032 3.928 3.960 0.000 0.000 0.214 77 G C 0.594 175.558 174.900 0.107 0.000 1.237 77 G CA 1.623 46.724 45.100 0.003 0.000 0.802 77 G HN 1.148 nan 8.290 nan 0.000 0.549 78 Y N -1.661 118.655 120.300 0.028 0.000 3.097 78 Y HA 0.060 4.610 4.550 0.000 0.000 0.355 78 Y C -1.492 174.417 175.900 0.015 0.000 0.924 78 Y CA 0.216 58.326 58.100 0.017 0.000 0.894 78 Y CB -1.329 37.139 38.460 0.014 0.000 1.331 78 Y HN 0.391 nan 8.280 nan 0.000 0.496 79 P HA 0.692 nan 4.420 nan 0.000 0.255 79 P C 1.192 178.561 177.300 0.114 0.000 1.136 79 P CA 1.617 64.847 63.100 0.215 0.000 0.951 79 P CB 1.804 33.756 31.700 0.420 0.000 1.160 80 G N -0.892 107.984 108.800 0.127 0.000 4.248 80 G HA2 0.189 4.149 3.960 0.000 0.000 0.218 80 G HA3 0.189 4.149 3.960 0.000 0.000 0.218 80 G C 0.237 175.180 174.900 0.072 0.000 0.790 80 G CA 0.108 45.255 45.100 0.078 0.000 0.844 80 G HN 0.560 nan 8.290 nan 0.000 0.588 81 G N 1.110 109.964 108.800 0.089 0.000 2.384 81 G HA2 0.599 4.559 3.960 0.000 0.000 0.316 81 G HA3 0.599 4.559 3.960 0.000 0.000 0.316 81 G C 0.605 175.543 174.900 0.064 0.000 1.160 81 G CA -0.433 44.704 45.100 0.062 0.000 0.936 81 G HN 0.702 nan 8.290 nan 0.000 0.455 82 L N 0.772 122.026 121.223 0.051 0.000 2.607 82 L HA 0.442 4.782 4.340 0.000 0.000 0.228 82 L C 1.037 177.941 176.870 0.056 0.000 1.123 82 L CA -1.268 53.607 54.840 0.058 0.000 0.890 82 L CB -1.110 40.975 42.059 0.045 0.000 1.103 82 L HN 0.563 nan 8.230 nan 0.000 0.468 83 K N 2.546 122.964 120.400 0.030 0.000 4.470 83 K HA -0.225 4.095 4.320 0.000 0.000 0.427 83 K C -0.535 176.050 176.600 -0.026 0.000 0.889 83 K CA 0.978 57.256 56.287 -0.016 0.000 0.920 83 K CB -0.188 32.284 32.500 -0.047 0.000 1.953 83 K HN 0.543 nan 8.250 nan 0.000 0.290 84 K N 4.537 124.920 120.400 -0.029 0.000 2.159 84 K HA 0.449 4.769 4.320 0.000 0.000 0.266 84 K C -0.014 176.565 176.600 -0.035 0.000 0.975 84 K CA -0.645 55.631 56.287 -0.018 0.000 0.865 84 K CB 1.154 33.648 32.500 -0.010 0.000 1.087 84 K HN 0.351 nan 8.250 nan 0.000 0.446 85 I N 4.222 124.790 120.570 -0.004 0.000 2.476 85 I HA 0.225 4.395 4.170 0.000 0.000 0.281 85 I C -2.290 173.888 176.117 0.101 0.000 1.040 85 I CA -2.584 58.729 61.300 0.021 0.000 1.094 85 I CB 1.656 39.644 38.000 -0.021 0.000 1.219 85 I HN 0.324 nan 8.210 nan 0.000 0.450 86 P HA -0.015 nan 4.420 nan 0.000 0.267 86 P C 0.972 178.349 177.300 0.128 0.000 1.201 86 P CA -0.062 63.063 63.100 0.043 0.000 0.775 86 P CB 1.689 33.399 31.700 0.017 0.000 0.854 87 L N 2.060 123.347 121.223 0.106 0.000 1.990 87 L HA -0.248 4.092 4.340 0.000 0.000 0.213 87 L C 2.458 179.418 176.870 0.150 0.000 1.072 87 L CA 1.897 56.863 54.840 0.210 0.000 0.755 87 L CB -0.555 41.576 42.059 0.119 0.000 0.889 87 L HN 0.444 nan 8.230 nan 0.000 0.432 88 E N -0.404 119.845 120.200 0.082 0.000 2.149 88 E HA -0.340 4.010 4.350 0.000 0.000 0.215 88 E C 2.197 178.831 176.600 0.057 0.000 1.055 88 E CA 1.774 58.208 56.400 0.056 0.000 0.870 88 E CB -0.169 29.550 29.700 0.032 0.000 0.764 88 E HN 0.320 nan 8.360 nan 0.000 0.463 89 K N 0.294 120.729 120.400 0.059 0.000 1.991 89 K HA -0.112 4.208 4.320 0.000 0.000 0.212 89 K C 2.126 178.754 176.600 0.047 0.000 1.049 89 K CA 1.087 57.396 56.287 0.038 0.000 0.932 89 K CB -0.447 32.072 32.500 0.032 0.000 0.717 89 K HN 0.156 nan 8.250 nan 0.000 0.441 90 M N 0.856 120.514 119.600 0.096 0.000 2.153 90 M HA -0.245 4.235 4.480 0.000 0.000 0.253 90 M C 2.214 178.564 176.300 0.082 0.000 1.081 90 M CA 1.541 56.905 55.300 0.107 0.000 1.076 90 M CB -0.941 31.711 32.600 0.086 0.000 1.350 90 M HN 0.108 nan 8.290 nan 0.000 0.401 91 L N -1.078 120.185 121.223 0.068 0.000 2.023 91 L HA -0.097 4.243 4.340 0.000 0.000 0.205 91 L C 2.744 179.626 176.870 0.019 0.000 1.073 91 L CA 1.061 55.931 54.840 0.049 0.000 0.745 91 L CB -1.030 41.061 42.059 0.053 0.000 0.900 91 L HN 0.245 nan 8.230 nan 0.000 0.435 92 A N -1.214 121.608 122.820 0.005 0.000 1.948 92 A HA -0.177 4.143 4.320 0.000 0.000 0.220 92 A C 1.566 179.111 177.584 -0.066 0.000 1.177 92 A CA 2.066 54.090 52.037 -0.022 0.000 0.636 92 A CB -0.615 18.372 19.000 -0.021 0.000 0.815 92 A HN 0.374 nan 8.150 nan 0.000 0.449 93 T N 0.053 114.543 114.554 -0.107 0.000 2.791 93 T HA 0.432 4.782 4.350 0.000 0.000 0.288 93 T C -0.136 174.378 174.700 -0.311 0.000 0.999 93 T CA -0.086 61.834 62.100 -0.300 0.000 0.952 93 T CB -0.221 68.418 68.868 -0.381 0.000 0.938 93 T HN 0.711 nan 8.240 nan 0.000 0.444 94 H N 3.287 122.360 119.070 0.005 0.000 2.262 94 H HA -0.089 4.467 4.556 0.000 0.000 0.303 94 H C -2.319 173.005 175.328 -0.006 0.000 0.860 94 H CA -0.005 56.043 56.048 -0.000 0.000 1.000 94 H CB -0.887 28.873 29.762 -0.002 0.000 1.584 94 H HN 0.512 nan 8.280 nan 0.000 0.304 95 P HA -0.087 nan 4.420 nan 0.000 0.245 95 P C 1.387 178.712 177.300 0.042 0.000 1.203 95 P CA 0.771 63.913 63.100 0.070 0.000 0.792 95 P CB 0.265 31.996 31.700 0.053 0.000 0.997 96 E N 1.175 121.394 120.200 0.032 0.000 2.333 96 E HA -0.191 4.159 4.350 0.000 0.000 0.200 96 E C 1.604 178.173 176.600 -0.052 0.000 1.010 96 E CA 0.836 57.224 56.400 -0.021 0.000 0.841 96 E CB -0.664 29.001 29.700 -0.058 0.000 0.757 96 E HN 0.348 nan 8.360 nan 0.000 0.508 97 R N 0.841 121.315 120.500 -0.043 0.000 2.062 97 R HA -0.013 4.327 4.340 0.000 0.000 0.226 97 R C 2.722 178.990 176.300 -0.054 0.000 1.125 97 R CA 1.249 57.287 56.100 -0.104 0.000 0.966 97 R CB -0.747 29.477 30.300 -0.127 0.000 0.861 97 R HN 0.072 nan 8.270 nan 0.000 0.433 98 V N 2.385 122.283 119.914 -0.025 0.000 2.311 98 V HA -0.314 3.806 4.120 0.000 0.000 0.256 98 V C 2.476 178.616 176.094 0.077 0.000 1.077 98 V CA 1.869 64.176 62.300 0.012 0.000 1.067 98 V CB -0.738 31.133 31.823 0.080 0.000 0.659 98 V HN 0.330 nan 8.190 nan 0.000 0.451 99 L N -0.258 120.988 121.223 0.039 0.000 2.005 99 L HA -0.139 4.201 4.340 0.000 0.000 0.207 99 L C 2.731 179.614 176.870 0.020 0.000 1.072 99 L CA 2.120 56.977 54.840 0.027 0.000 0.744 99 L CB -0.672 41.383 42.059 -0.007 0.000 0.895 99 L HN 0.470 nan 8.230 nan 0.000 0.433 100 E N -0.945 119.241 120.200 -0.023 0.000 2.033 100 E HA -0.299 4.051 4.350 0.000 0.000 0.199 100 E C 2.068 178.761 176.600 0.156 0.000 1.011 100 E CA 1.493 57.895 56.400 0.003 0.000 0.815 100 E CB -0.306 29.380 29.700 -0.025 0.000 0.755 100 E HN 0.508 nan 8.360 nan 0.000 0.451 101 H N 0.086 119.196 119.070 0.066 0.000 2.292 101 H HA -0.201 4.355 4.556 0.000 0.000 0.292 101 H C 2.126 177.518 175.328 0.105 0.000 1.100 101 H CA 1.877 57.953 56.048 0.047 0.000 1.238 101 H CB -0.508 29.203 29.762 -0.086 0.000 1.355 101 H HN 0.261 nan 8.280 nan 0.000 0.484 102 A N 0.259 123.225 122.820 0.244 0.000 1.873 102 A HA -0.104 4.216 4.320 0.000 0.000 0.215 102 A C 2.951 180.610 177.584 0.126 0.000 1.186 102 A CA 1.770 53.912 52.037 0.176 0.000 0.616 102 A CB -0.832 18.257 19.000 0.148 0.000 0.823 102 A HN 0.239 nan 8.150 nan 0.000 0.442 103 V N 0.786 120.761 119.914 0.101 0.000 2.295 103 V HA -0.315 3.805 4.120 0.000 0.000 0.246 103 V C 2.528 178.703 176.094 0.135 0.000 1.049 103 V CA 2.489 64.830 62.300 0.068 0.000 1.024 103 V CB -0.876 30.936 31.823 -0.018 0.000 0.648 103 V HN 0.800 nan 8.190 nan 0.000 0.447 104 K N 1.375 121.931 120.400 0.260 0.000 2.015 104 K HA -0.222 4.098 4.320 0.000 0.000 0.216 104 K C 1.868 178.550 176.600 0.136 0.000 1.052 104 K CA 2.301 58.768 56.287 0.299 0.000 0.937 104 K CB -0.943 31.669 32.500 0.187 0.000 0.719 104 K HN 0.456 nan 8.250 nan 0.000 0.446 105 G N 0.142 109.011 108.800 0.114 0.000 2.916 105 G HA2 -0.048 3.912 3.960 0.000 0.000 0.205 105 G HA3 -0.048 3.912 3.960 0.000 0.000 0.205 105 G C 0.948 175.885 174.900 0.061 0.000 1.163 105 G CA 0.422 45.567 45.100 0.076 0.000 0.821 105 G HN 0.388 nan 8.290 nan 0.000 0.515 106 M N -0.349 119.290 119.600 0.065 0.000 2.300 106 M HA 0.367 4.847 4.480 0.000 0.000 0.313 106 M C 0.122 176.450 176.300 0.046 0.000 0.988 106 M CA 0.048 55.375 55.300 0.045 0.000 1.012 106 M CB 0.547 33.168 32.600 0.035 0.000 1.586 106 M HN -0.062 nan 8.290 nan 0.000 0.562 107 L N 3.300 124.560 121.223 0.062 0.000 2.375 107 L HA 0.383 4.723 4.340 0.000 0.000 0.271 107 L C -1.781 175.118 176.870 0.048 0.000 1.107 107 L CA -1.802 53.075 54.840 0.062 0.000 0.806 107 L CB 0.294 42.407 42.059 0.090 0.000 1.146 107 L HN -0.079 nan 8.230 nan 0.000 0.447 108 P HA 0.048 nan 4.420 nan 0.000 0.269 108 P C -0.262 177.048 177.300 0.018 0.000 1.215 108 P CA -0.406 62.716 63.100 0.037 0.000 0.780 108 P CB 0.472 32.201 31.700 0.049 0.000 0.898 109 K N 0.772 121.177 120.400 0.008 0.000 2.362 109 K HA 0.020 4.340 4.320 0.000 0.000 0.200 109 K C 1.259 177.849 176.600 -0.016 0.000 1.046 109 K CA 0.505 56.788 56.287 -0.007 0.000 0.952 109 K CB -0.732 31.764 32.500 -0.006 0.000 0.753 109 K HN 0.498 nan 8.250 nan 0.000 0.466 110 G N 2.514 111.308 108.800 -0.011 0.000 2.611 110 G HA2 0.091 4.051 3.960 0.000 0.000 0.273 110 G HA3 0.091 4.051 3.960 0.000 0.000 0.273 110 G C -1.516 173.370 174.900 -0.024 0.000 1.305 110 G CA -1.094 43.995 45.100 -0.018 0.000 1.010 110 G HN -0.033 nan 8.290 nan 0.000 0.509 111 P HA -0.075 nan 4.420 nan 0.000 0.221 111 P C 1.947 179.233 177.300 -0.024 0.000 1.150 111 P CA 0.318 63.402 63.100 -0.026 0.000 0.800 111 P CB 0.205 31.891 31.700 -0.024 0.000 0.787 112 L N 1.120 122.326 121.223 -0.027 0.000 1.988 112 L HA 0.035 4.375 4.340 0.000 0.000 0.207 112 L C 2.568 179.426 176.870 -0.021 0.000 1.071 112 L CA 2.526 57.346 54.840 -0.033 0.000 0.744 112 L CB -2.030 40.000 42.059 -0.048 0.000 0.893 112 L HN 0.003 nan 8.230 nan 0.000 0.433 113 G N -0.546 108.249 108.800 -0.008 0.000 2.556 113 G HA2 -0.389 3.571 3.960 0.000 0.000 0.220 113 G HA3 -0.389 3.571 3.960 0.000 0.000 0.220 113 G C 1.842 176.757 174.900 0.025 0.000 1.156 113 G CA 1.173 46.281 45.100 0.013 0.000 0.766 113 G HN 0.422 nan 8.290 nan 0.000 0.583 114 R N -0.234 120.266 120.500 -0.001 0.000 2.097 114 R HA -0.097 4.243 4.340 0.000 0.000 0.236 114 R C 2.724 179.046 176.300 0.038 0.000 1.135 114 R CA 1.785 57.882 56.100 -0.006 0.000 0.934 114 R CB -0.356 29.920 30.300 -0.040 0.000 0.846 114 R HN 0.356 nan 8.270 nan 0.000 0.431 115 R N 0.589 121.093 120.500 0.006 0.000 2.133 115 R HA -0.174 4.166 4.340 0.000 0.000 0.247 115 R C 2.102 178.383 176.300 -0.033 0.000 1.151 115 R CA 1.537 57.633 56.100 -0.006 0.000 0.971 115 R CB -0.251 30.034 30.300 -0.025 0.000 0.866 115 R HN 0.245 nan 8.270 nan 0.000 0.447 116 L N -0.752 120.452 121.223 -0.030 0.000 2.023 116 L HA -0.139 4.201 4.340 0.000 0.000 0.205 116 L C 2.315 179.147 176.870 -0.063 0.000 1.073 116 L CA 1.286 56.076 54.840 -0.082 0.000 0.745 116 L CB -0.719 41.312 42.059 -0.045 0.000 0.900 116 L HN 0.215 nan 8.230 nan 0.000 0.435 117 F N 1.593 121.473 119.950 -0.117 0.000 2.184 117 F HA -0.317 4.210 4.527 0.000 0.000 0.301 117 F C 2.407 178.132 175.800 -0.124 0.000 1.076 117 F CA 1.737 59.669 58.000 -0.113 0.000 1.295 117 F CB -0.113 38.833 39.000 -0.091 0.000 1.026 117 F HN -0.054 nan 8.300 nan 0.000 0.494 118 K N -0.119 120.357 120.400 0.127 0.000 2.152 118 K HA -0.149 4.171 4.320 0.000 0.000 0.206 118 K C 1.898 178.421 176.600 -0.129 0.000 1.048 118 K CA 1.320 57.633 56.287 0.043 0.000 0.933 118 K CB -0.255 32.283 32.500 0.062 0.000 0.721 118 K HN 0.268 nan 8.250 nan 0.000 0.447 119 R N 0.630 120.965 120.500 -0.275 0.000 2.316 119 R HA 0.024 4.364 4.340 0.000 0.000 0.202 119 R C 0.474 176.526 176.300 -0.415 0.000 1.029 119 R CA 0.254 56.051 56.100 -0.505 0.000 1.018 119 R CB -0.203 29.590 30.300 -0.845 0.000 0.888 119 R HN 0.116 nan 8.270 nan 0.000 0.471 120 L N 1.981 122.958 121.223 -0.409 0.000 2.278 120 L HA 0.264 4.604 4.340 0.000 0.000 0.287 120 L C -0.625 176.026 176.870 -0.366 0.000 1.072 120 L CA -0.186 54.403 54.840 -0.417 0.000 0.819 120 L CB 1.056 42.771 42.059 -0.573 0.000 1.176 120 L HN -0.281 nan 8.230 nan 0.000 0.435 121 K N 4.473 124.731 120.400 -0.236 0.000 2.473 121 K HA 0.430 4.750 4.320 0.000 0.000 0.246 121 K C -1.227 175.229 176.600 -0.240 0.000 1.011 121 K CA -0.323 55.846 56.287 -0.195 0.000 0.984 121 K CB 0.853 33.425 32.500 0.122 0.000 1.250 121 K HN 0.430 nan 8.250 nan 0.000 0.454 122 V N 5.063 124.700 119.914 -0.462 0.000 2.472 122 V HA 0.505 4.625 4.120 0.000 0.000 0.290 122 V C -0.952 174.791 176.094 -0.585 0.000 1.037 122 V CA -0.574 61.527 62.300 -0.332 0.000 0.908 122 V CB 0.975 32.650 31.823 -0.248 0.000 0.985 122 V HN 0.555 nan 8.190 nan 0.000 0.454 123 Y N 1.565 121.847 120.300 -0.031 0.000 2.492 123 Y HA 0.608 5.158 4.550 0.000 0.000 0.346 123 Y C 0.357 176.261 175.900 0.006 0.000 0.997 123 Y CA -0.917 57.176 58.100 -0.013 0.000 1.025 123 Y CB 1.874 40.333 38.460 -0.002 0.000 1.263 123 Y HN 0.617 nan 8.280 nan 0.000 0.454 124 A N 2.468 125.377 122.820 0.149 0.000 2.785 124 A HA 0.451 4.771 4.320 0.000 0.000 0.294 124 A C 0.874 178.522 177.584 0.105 0.000 1.597 124 A CA 0.528 52.625 52.037 0.100 0.000 1.283 124 A CB -1.208 17.836 19.000 0.073 0.000 1.088 124 A HN 0.923 nan 8.150 nan 0.000 0.568 125 G N 2.479 111.344 108.800 0.107 0.000 2.486 125 G HA2 0.435 4.395 3.960 0.000 0.000 0.272 125 G HA3 0.435 4.395 3.960 0.000 0.000 0.272 125 G C -1.534 173.393 174.900 0.046 0.000 1.426 125 G CA -0.633 44.518 45.100 0.085 0.000 1.058 125 G HN 0.503 nan 8.290 nan 0.000 0.531 126 P HA 0.185 nan 4.420 nan 0.000 0.342 126 P C -0.785 176.501 177.300 -0.023 0.000 1.369 126 P CA -0.135 62.979 63.100 0.023 0.000 0.800 126 P CB 0.009 31.713 31.700 0.006 0.000 1.884 127 D N -1.661 118.680 120.400 -0.098 0.000 5.864 127 D HA -0.135 4.505 4.640 0.000 0.000 0.244 127 D C 0.352 176.464 176.300 -0.313 0.000 1.511 127 D CA 0.734 54.586 54.000 -0.247 0.000 1.451 127 D CB -0.992 39.708 40.800 -0.166 0.000 0.732 127 D HN 0.580 nan 8.370 nan 0.000 0.394 128 H N 0.909 119.806 119.070 -0.287 0.000 2.528 128 H HA 0.235 4.791 4.556 0.000 0.000 0.282 128 H C -2.144 172.906 175.328 -0.463 0.000 1.097 128 H CA -1.054 54.554 56.048 -0.732 0.000 1.121 128 H CB -0.331 29.082 29.762 -0.581 0.000 1.590 128 H HN 0.205 nan 8.280 nan 0.000 0.553 129 P HA -0.204 nan 4.420 nan 0.000 0.055 129 P C 0.411 177.750 177.300 0.065 0.000 0.646 129 P CA 1.341 64.359 63.100 -0.135 0.000 1.019 129 P CB -0.934 30.696 31.700 -0.116 0.000 1.716 130 H N -0.851 118.238 119.070 0.032 0.000 3.881 130 H HA 0.157 4.713 4.556 0.000 0.000 0.266 130 H C -0.079 175.269 175.328 0.032 0.000 1.153 130 H CA -0.207 55.868 56.048 0.046 0.000 1.181 130 H CB -0.031 29.786 29.762 0.092 0.000 1.555 130 H HN 0.219 nan 8.280 nan 0.000 0.800 131 Q N 0.864 120.772 119.800 0.180 0.000 2.286 131 Q HA 0.586 4.926 4.340 0.000 0.000 0.257 131 Q C 0.412 176.303 176.000 -0.181 0.000 0.941 131 Q CA 0.284 55.969 55.803 -0.197 0.000 0.912 131 Q CB 1.464 30.183 28.738 -0.032 0.000 1.192 131 Q HN 0.402 nan 8.270 nan 0.000 0.410 132 A N 3.826 126.415 122.820 -0.384 0.000 2.063 132 A HA 0.035 4.355 4.320 0.000 0.000 0.211 132 A C 0.568 178.017 177.584 -0.225 0.000 1.177 132 A CA 0.356 52.228 52.037 -0.276 0.000 0.759 132 A CB 0.409 19.211 19.000 -0.330 0.000 0.857 132 A HN 0.710 nan 8.150 nan 0.000 0.468 133 Q N 0.986 120.616 119.800 -0.284 0.000 2.771 133 Q HA 0.260 4.600 4.340 0.000 0.000 0.247 133 Q C -1.047 174.934 176.000 -0.031 0.000 0.986 133 Q CA -0.599 55.117 55.803 -0.144 0.000 0.713 133 Q CB 0.549 29.192 28.738 -0.159 0.000 1.241 133 Q HN 0.596 nan 8.270 nan 0.000 0.488 134 R N 2.183 122.699 120.500 0.027 0.000 2.220 134 R HA 0.424 4.764 4.340 0.000 0.000 0.340 134 R C -2.440 173.911 176.300 0.085 0.000 1.076 134 R CA -1.390 54.762 56.100 0.086 0.000 0.920 134 R CB 0.348 30.742 30.300 0.157 0.000 1.062 134 R HN 0.166 nan 8.270 nan 0.000 0.469 135 P HA 0.146 nan 4.420 nan 0.000 0.212 135 P C -1.049 176.301 177.300 0.082 0.000 1.860 135 P CA -0.581 62.572 63.100 0.088 0.000 1.135 135 P CB 0.964 32.728 31.700 0.107 0.000 1.801 136 E N 2.498 122.742 120.200 0.074 0.000 2.606 136 E HA -0.072 4.278 4.350 0.000 0.000 0.248 136 E C -0.276 176.356 176.600 0.054 0.000 1.005 136 E CA 0.235 56.675 56.400 0.067 0.000 0.946 136 E CB 0.425 30.163 29.700 0.063 0.000 0.928 136 E HN 0.003 nan 8.360 nan 0.000 0.494 137 K N 4.705 125.133 120.400 0.047 0.000 2.213 137 K HA 0.302 4.622 4.320 0.000 0.000 0.270 137 K C -1.108 175.508 176.600 0.026 0.000 1.002 137 K CA -0.460 55.847 56.287 0.034 0.000 0.868 137 K CB 0.794 33.307 32.500 0.023 0.000 1.093 137 K HN 0.405 nan 8.250 nan 0.000 0.454 138 L N 3.731 124.967 121.223 0.023 0.000 2.275 138 L HA 0.672 5.012 4.340 0.000 0.000 0.288 138 L C 0.340 177.216 176.870 0.011 0.000 1.046 138 L CA 0.153 55.004 54.840 0.019 0.000 0.805 138 L CB 1.139 43.210 42.059 0.020 0.000 1.193 138 L HN 0.937 nan 8.230 nan 0.000 0.426 139 E N 0.000 120.205 120.200 0.008 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440