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 3fpw_1_A DATA FIRST_RESID 15 DATA SEQUENCE PVAARGGELT QSTHLTLEAA TKAARAAVEA AEKDGRHVSV AVVDRNGNTL DATA SEQUENCE VTLRGDGAGP QSYESAERKA FTAVSWNAPT SELAKRLAQA PTLKDIPGTL DATA SEQUENCE FLAGGTPVTA KGAPVAGIGV AGAPSGDLDE QYARAGAAVL 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.300 177.300 0.000 0.000 1.155 15 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 15 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 16 V N 1.090 121.004 119.914 0.000 0.000 2.872 16 V HA 0.509 4.625 4.120 -0.006 0.000 0.307 16 V C 1.147 177.241 176.094 0.000 0.000 1.072 16 V CA 0.533 62.834 62.300 0.000 0.000 1.148 16 V CB 1.438 33.262 31.823 0.001 0.000 0.954 16 V HN 1.207 nan 8.190 nan 0.000 0.490 17 A N 4.373 127.193 122.820 0.000 0.000 2.260 17 A HA 0.798 5.114 4.320 -0.006 0.000 0.314 17 A C 0.252 177.836 177.584 0.001 0.000 1.257 17 A CA -0.159 51.879 52.037 0.001 0.000 0.871 17 A CB 0.740 19.740 19.000 0.000 0.000 1.166 17 A HN 1.243 nan 8.150 nan 0.000 0.522 18 A N 2.984 125.805 122.820 0.001 0.000 2.304 18 A HA 0.825 5.142 4.320 -0.006 0.000 0.271 18 A C 0.370 177.955 177.584 0.001 0.000 1.091 18 A CA -0.379 51.658 52.037 0.001 0.000 0.812 18 A CB 0.518 19.519 19.000 0.002 0.000 1.056 18 A HN 0.807 nan 8.150 nan 0.000 0.489 19 R N -0.216 120.285 120.500 0.001 0.000 2.868 19 R HA 0.384 4.720 4.340 -0.006 0.000 0.262 19 R C 0.089 176.390 176.300 0.001 0.000 1.163 19 R CA 0.420 56.521 56.100 0.001 0.000 1.105 19 R CB 1.317 31.618 30.300 0.001 0.000 1.270 19 R HN 1.203 nan 8.270 nan 0.000 0.437 20 G N 0.354 109.154 108.800 0.001 0.000 3.159 20 G HA2 -0.031 3.925 3.960 -0.006 0.000 0.185 20 G HA3 -0.031 3.925 3.960 -0.006 0.000 0.185 20 G C 0.849 175.749 174.900 0.001 0.000 1.523 20 G CA 0.475 45.575 45.100 0.001 0.000 0.752 20 G HN 0.585 nan 8.290 nan 0.000 0.964 21 G N 0.714 109.514 108.800 0.000 0.000 2.586 21 G HA2 0.055 4.011 3.960 -0.006 0.000 0.215 21 G HA3 0.055 4.011 3.960 -0.006 0.000 0.215 21 G C 1.102 176.002 174.900 -0.000 0.000 1.128 21 G CA 1.075 46.175 45.100 -0.000 0.000 0.774 21 G HN 0.509 nan 8.290 nan 0.000 0.543 22 E N -0.766 119.434 120.200 0.000 0.000 2.489 22 E HA 0.245 4.592 4.350 -0.006 0.000 0.193 22 E C 0.255 176.856 176.600 0.001 0.000 1.057 22 E CA -0.189 56.212 56.400 0.001 0.000 0.866 22 E CB 0.278 29.979 29.700 0.001 0.000 0.916 22 E HN 0.332 nan 8.360 nan 0.000 0.500 23 L N -0.322 120.902 121.223 0.002 0.000 2.333 23 L HA 0.512 4.848 4.340 -0.006 0.000 0.269 23 L C -0.055 176.817 176.870 0.003 0.000 1.010 23 L CA -0.680 54.163 54.840 0.003 0.000 0.818 23 L CB 2.225 44.286 42.059 0.004 0.000 1.306 23 L HN -0.180 nan 8.230 nan 0.000 0.430 24 T N 0.302 114.859 114.554 0.005 0.000 2.864 24 T HA 0.437 4.783 4.350 -0.006 0.000 0.299 24 T C -1.443 173.262 174.700 0.010 0.000 1.166 24 T CA -0.579 61.523 62.100 0.004 0.000 1.007 24 T CB 1.902 70.770 68.868 -0.001 0.000 1.219 24 T HN 0.513 nan 8.240 nan 0.000 0.506 25 Q N 1.529 121.334 119.800 0.007 0.000 2.306 25 Q HA 0.647 4.983 4.340 -0.006 0.000 0.265 25 Q C -0.650 175.354 176.000 0.007 0.000 1.022 25 Q CA -0.845 54.967 55.803 0.016 0.000 0.853 25 Q CB 2.124 30.869 28.738 0.012 0.000 1.327 25 Q HN 0.822 nan 8.270 nan 0.000 0.449 26 S N 0.007 115.723 115.700 0.028 0.000 2.634 26 S HA 0.723 5.190 4.470 -0.006 0.000 0.296 26 S C -0.416 174.113 174.600 -0.118 0.000 1.104 26 S CA -0.634 57.534 58.200 -0.054 0.000 0.920 26 S CB 1.945 65.117 63.200 -0.046 0.000 1.111 26 S HN 0.404 nan 8.310 nan 0.000 0.493 27 T N 2.145 116.510 114.554 -0.315 0.000 2.855 27 T HA 0.616 4.962 4.350 -0.006 0.000 0.281 27 T C -1.078 173.257 174.700 -0.607 0.000 1.007 27 T CA -0.492 61.445 62.100 -0.272 0.000 1.009 27 T CB 0.626 69.409 68.868 -0.142 0.000 0.983 27 T HN 0.675 nan 8.240 nan 0.000 0.455 28 H N 0.979 120.042 119.070 -0.012 0.000 2.895 28 H HA 0.385 4.938 4.556 -0.006 0.000 0.373 28 H C -0.428 174.894 175.328 -0.009 0.000 1.174 28 H CA -0.807 55.234 56.048 -0.011 0.000 1.144 28 H CB 1.521 31.278 29.762 -0.009 0.000 1.793 28 H HN 0.355 nan 8.280 nan 0.000 0.551 29 L N 2.103 123.391 121.223 0.108 0.000 2.485 29 L HA 0.040 4.376 4.340 -0.006 0.000 0.275 29 L C 1.237 178.152 176.870 0.075 0.000 1.207 29 L CA -0.095 54.786 54.840 0.067 0.000 0.855 29 L CB 0.331 42.417 42.059 0.044 0.000 1.114 29 L HN 0.706 nan 8.230 nan 0.000 0.485 30 T N -0.193 114.389 114.554 0.047 0.000 2.856 30 T HA 0.065 4.411 4.350 -0.006 0.000 0.306 30 T C 1.039 175.752 174.700 0.022 0.000 1.062 30 T CA -0.750 61.369 62.100 0.031 0.000 1.083 30 T CB 1.071 69.952 68.868 0.021 0.000 0.984 30 T HN 0.495 nan 8.240 nan 0.000 0.542 31 L N 0.897 122.127 121.223 0.012 0.000 2.043 31 L HA -0.095 4.241 4.340 -0.006 0.000 0.212 31 L C 2.663 179.539 176.870 0.011 0.000 1.075 31 L CA 2.304 57.150 54.840 0.010 0.000 0.752 31 L CB -1.145 40.917 42.059 0.004 0.000 0.891 31 L HN 1.006 nan 8.230 nan 0.000 0.432 32 E N -0.731 119.475 120.200 0.010 0.000 2.070 32 E HA -0.282 4.064 4.350 -0.006 0.000 0.197 32 E C 2.032 178.638 176.600 0.011 0.000 1.004 32 E CA 1.440 57.846 56.400 0.009 0.000 0.805 32 E CB -0.209 29.496 29.700 0.008 0.000 0.744 32 E HN 0.635 nan 8.360 nan 0.000 0.451 33 A N 1.058 123.886 122.820 0.013 0.000 1.898 33 A HA -0.010 4.306 4.320 -0.006 0.000 0.216 33 A C 2.400 179.992 177.584 0.014 0.000 1.181 33 A CA 1.668 53.713 52.037 0.013 0.000 0.620 33 A CB -0.730 18.279 19.000 0.015 0.000 0.819 33 A HN 0.424 nan 8.150 nan 0.000 0.442 34 A N -0.870 121.960 122.820 0.016 0.000 1.933 34 A HA -0.089 4.227 4.320 -0.006 0.000 0.218 34 A C 2.290 179.882 177.584 0.013 0.000 1.175 34 A CA 2.312 54.358 52.037 0.016 0.000 0.628 34 A CB -1.231 17.780 19.000 0.019 0.000 0.814 34 A HN 0.428 nan 8.150 nan 0.000 0.444 35 T N -0.390 114.171 114.554 0.012 0.000 2.777 35 T HA -0.137 4.210 4.350 -0.006 0.000 0.266 35 T C 1.976 176.681 174.700 0.010 0.000 1.040 35 T CA 1.653 63.759 62.100 0.011 0.000 1.141 35 T CB -0.181 68.693 68.868 0.011 0.000 0.868 35 T HN 0.646 nan 8.240 nan 0.000 0.444 36 K N 1.179 121.585 120.400 0.009 0.000 2.063 36 K HA -0.077 4.239 4.320 -0.006 0.000 0.208 36 K C 2.457 179.062 176.600 0.008 0.000 1.048 36 K CA 1.363 57.654 56.287 0.008 0.000 0.928 36 K CB -0.336 32.168 32.500 0.008 0.000 0.713 36 K HN 0.274 nan 8.250 nan 0.000 0.442 37 A N 0.954 123.780 122.820 0.010 0.000 1.873 37 A HA -0.056 4.260 4.320 -0.006 0.000 0.215 37 A C 2.359 179.950 177.584 0.012 0.000 1.186 37 A CA 1.769 53.812 52.037 0.012 0.000 0.616 37 A CB -0.889 18.118 19.000 0.012 0.000 0.823 37 A HN 0.500 nan 8.150 nan 0.000 0.442 38 A N -0.107 122.719 122.820 0.010 0.000 1.883 38 A HA -0.189 4.127 4.320 -0.006 0.000 0.217 38 A C 2.248 179.836 177.584 0.006 0.000 1.186 38 A CA 1.631 53.673 52.037 0.009 0.000 0.624 38 A CB -0.504 18.500 19.000 0.008 0.000 0.822 38 A HN 0.545 nan 8.150 nan 0.000 0.444 39 R N -0.639 119.864 120.500 0.005 0.000 2.096 39 R HA -0.082 4.255 4.340 -0.006 0.000 0.235 39 R C 2.429 178.725 176.300 -0.006 0.000 1.127 39 R CA 1.157 57.257 56.100 -0.000 0.000 0.968 39 R CB -0.442 29.859 30.300 0.002 0.000 0.861 39 R HN 0.527 nan 8.270 nan 0.000 0.440 40 A N 1.098 123.919 122.820 0.001 0.000 1.930 40 A HA -0.069 4.248 4.320 -0.006 0.000 0.217 40 A C 2.328 179.914 177.584 0.003 0.000 1.175 40 A CA 1.547 53.585 52.037 0.002 0.000 0.627 40 A CB -0.471 18.535 19.000 0.011 0.000 0.815 40 A HN 0.389 nan 8.150 nan 0.000 0.443 41 A N -0.522 122.304 122.820 0.011 0.000 1.898 41 A HA 0.032 4.349 4.320 -0.006 0.000 0.216 41 A C 2.214 179.772 177.584 -0.043 0.000 1.181 41 A CA 1.665 53.717 52.037 0.025 0.000 0.620 41 A CB -0.916 18.111 19.000 0.047 0.000 0.819 41 A HN 0.355 nan 8.150 nan 0.000 0.442 42 V N 0.231 120.117 119.914 -0.047 0.000 2.287 42 V HA -0.298 3.818 4.120 -0.006 0.000 0.248 42 V C 2.416 178.435 176.094 -0.125 0.000 1.053 42 V CA 2.410 64.659 62.300 -0.084 0.000 1.027 42 V CB -0.915 30.883 31.823 -0.041 0.000 0.646 42 V HN 0.651 nan 8.190 nan 0.000 0.447 43 E N 0.156 120.307 120.200 -0.081 0.000 2.110 43 E HA -0.200 4.147 4.350 -0.006 0.000 0.193 43 E C 2.303 178.835 176.600 -0.113 0.000 0.988 43 E CA 1.317 57.669 56.400 -0.080 0.000 0.804 43 E CB -0.355 29.320 29.700 -0.041 0.000 0.745 43 E HN 0.618 nan 8.360 nan 0.000 0.458 44 A N 1.386 124.139 122.820 -0.112 0.000 1.902 44 A HA -0.099 4.217 4.320 -0.006 0.000 0.217 44 A C 2.387 179.743 177.584 -0.380 0.000 1.181 44 A CA 1.624 53.597 52.037 -0.107 0.000 0.623 44 A CB -0.645 18.391 19.000 0.059 0.000 0.818 44 A HN 0.297 nan 8.150 nan 0.000 0.443 45 A N -0.452 121.922 122.820 -0.744 0.000 1.902 45 A HA -0.147 4.169 4.320 -0.006 0.000 0.217 45 A C 1.937 179.211 177.584 -0.515 0.000 1.181 45 A CA 1.678 53.042 52.037 -1.121 0.000 0.623 45 A CB -0.437 17.995 19.000 -0.945 0.000 0.818 45 A HN 0.446 nan 8.150 nan 0.000 0.443 46 E N -0.143 119.861 120.200 -0.327 0.000 2.110 46 E HA -0.196 4.150 4.350 -0.006 0.000 0.193 46 E C 1.923 178.424 176.600 -0.165 0.000 0.988 46 E CA 1.292 57.560 56.400 -0.220 0.000 0.804 46 E CB -0.285 29.332 29.700 -0.138 0.000 0.745 46 E HN 0.717 nan 8.360 nan 0.000 0.458 47 K N 0.665 120.981 120.400 -0.140 0.000 2.152 47 K HA -0.154 4.162 4.320 -0.006 0.000 0.206 47 K C 0.749 177.311 176.600 -0.064 0.000 1.048 47 K CA 1.408 57.649 56.287 -0.077 0.000 0.933 47 K CB 0.170 32.641 32.500 -0.048 0.000 0.721 47 K HN -0.069 nan 8.250 nan 0.000 0.447 48 D N -0.987 119.359 120.400 -0.089 0.000 2.339 48 D HA 0.101 4.737 4.640 -0.006 0.000 0.217 48 D C 0.582 176.841 176.300 -0.069 0.000 1.050 48 D CA 0.747 54.727 54.000 -0.034 0.000 0.856 48 D CB 0.732 41.569 40.800 0.062 0.000 0.922 48 D HN 0.419 nan 8.370 nan 0.000 0.518 49 G N 1.158 109.874 108.800 -0.141 0.000 2.176 49 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.252 49 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.252 49 G C 0.356 175.048 174.900 -0.347 0.000 1.024 49 G CA -0.107 44.880 45.100 -0.188 0.000 0.755 49 G HN 0.170 nan 8.290 nan 0.000 0.507 50 R N 0.039 120.308 120.500 -0.385 0.000 2.573 50 R HA 0.715 5.051 4.340 -0.006 0.000 0.272 50 R C -0.042 175.899 176.300 -0.598 0.000 1.009 50 R CA -0.591 55.283 56.100 -0.378 0.000 1.059 50 R CB 0.655 30.872 30.300 -0.139 0.000 1.112 50 R HN 0.406 nan 8.270 nan 0.000 0.517 51 H N 1.448 120.507 119.070 -0.019 0.000 2.762 51 H HA 0.395 4.948 4.556 -0.006 0.000 0.310 51 H C -0.681 174.651 175.328 0.006 0.000 1.004 51 H CA -0.651 55.388 56.048 -0.014 0.000 1.267 51 H CB 0.897 30.661 29.762 0.003 0.000 1.437 51 H HN 0.356 nan 8.280 nan 0.000 0.498 52 V N 0.382 120.336 119.914 0.066 0.000 3.102 52 V HA 0.720 4.836 4.120 -0.006 0.000 0.312 52 V C 0.004 176.140 176.094 0.070 0.000 1.135 52 V CA -0.803 61.537 62.300 0.067 0.000 1.022 52 V CB 2.273 34.121 31.823 0.041 0.000 1.056 52 V HN 0.544 nan 8.190 nan 0.000 0.436 53 S N 0.973 116.719 115.700 0.078 0.000 2.593 53 S HA 0.886 5.352 4.470 -0.006 0.000 0.297 53 S C -0.593 174.021 174.600 0.025 0.000 1.112 53 S CA -0.572 57.671 58.200 0.072 0.000 1.043 53 S CB 1.690 64.957 63.200 0.111 0.000 1.054 53 S HN 0.888 nan 8.310 nan 0.000 0.516 54 V N 1.231 121.143 119.914 -0.003 0.000 2.760 54 V HA 0.859 4.975 4.120 -0.006 0.000 0.309 54 V C -0.410 175.645 176.094 -0.064 0.000 1.077 54 V CA -0.695 61.595 62.300 -0.017 0.000 0.910 54 V CB 1.661 33.487 31.823 0.004 0.000 1.008 54 V HN 1.004 nan 8.190 nan 0.000 0.424 55 A N 3.557 126.337 122.820 -0.067 0.000 2.435 55 A HA 0.935 5.252 4.320 -0.006 0.000 0.304 55 A C -1.232 176.333 177.584 -0.032 0.000 1.064 55 A CA -0.628 51.360 52.037 -0.082 0.000 0.727 55 A CB 2.067 20.989 19.000 -0.131 0.000 1.284 55 A HN 0.719 nan 8.150 nan 0.000 0.415 56 V N 2.097 122.000 119.914 -0.018 0.000 2.409 56 V HA 0.525 4.641 4.120 -0.006 0.000 0.291 56 V C -0.532 175.571 176.094 0.014 0.000 1.020 56 V CA -0.491 61.810 62.300 0.002 0.000 0.848 56 V CB 1.415 33.242 31.823 0.008 0.000 0.990 56 V HN 0.663 nan 8.190 nan 0.000 0.430 57 V N 3.785 123.715 119.914 0.028 0.000 2.495 57 V HA 0.384 4.500 4.120 -0.006 0.000 0.298 57 V C 0.040 176.161 176.094 0.044 0.000 1.031 57 V CA -0.640 61.693 62.300 0.054 0.000 0.871 57 V CB 1.875 33.761 31.823 0.105 0.000 0.988 57 V HN 0.906 nan 8.190 nan 0.000 0.432 58 D N 2.513 122.949 120.400 0.059 0.000 2.368 58 D HA 0.055 4.691 4.640 -0.006 0.000 0.240 58 D C 1.152 177.463 176.300 0.020 0.000 1.169 58 D CA -0.408 53.631 54.000 0.065 0.000 0.906 58 D CB 1.199 42.069 40.800 0.117 0.000 1.187 58 D HN 0.529 nan 8.370 nan 0.000 0.435 59 R N 1.932 122.424 120.500 -0.013 0.000 2.200 59 R HA -0.189 4.147 4.340 -0.006 0.000 0.234 59 R C 1.313 177.576 176.300 -0.060 0.000 1.127 59 R CA 1.886 57.937 56.100 -0.081 0.000 0.989 59 R CB -0.432 29.805 30.300 -0.105 0.000 0.869 59 R HN 0.486 nan 8.270 nan 0.000 0.459 60 N N -1.385 117.330 118.700 0.026 0.000 2.398 60 N HA 0.116 4.853 4.740 -0.006 0.000 0.188 60 N C 0.790 176.343 175.510 0.071 0.000 1.122 60 N CA 0.762 53.839 53.050 0.045 0.000 0.866 60 N CB 0.567 39.113 38.487 0.099 0.000 0.970 60 N HN 0.291 nan 8.380 nan 0.000 0.462 61 G N -0.969 107.891 108.800 0.100 0.000 2.205 61 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.180 61 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.180 61 G C -0.719 174.315 174.900 0.223 0.000 1.004 61 G CA -0.511 44.733 45.100 0.240 0.000 0.670 61 G HN 0.340 nan 8.290 nan 0.000 0.496 62 N N 1.548 120.322 118.700 0.122 0.000 2.514 62 N HA 0.432 5.168 4.740 -0.006 0.000 0.277 62 N C 0.218 175.771 175.510 0.072 0.000 1.126 62 N CA 0.329 53.427 53.050 0.080 0.000 0.978 62 N CB 1.038 39.551 38.487 0.045 0.000 1.106 62 N HN 0.134 nan 8.380 nan 0.000 0.461 63 T N 2.597 117.182 114.554 0.051 0.000 2.834 63 T HA 0.154 4.501 4.350 -0.006 0.000 0.298 63 T C 1.711 176.426 174.700 0.025 0.000 0.966 63 T CA -0.088 62.031 62.100 0.032 0.000 1.141 63 T CB 0.473 69.347 68.868 0.010 0.000 0.905 63 T HN 0.278 nan 8.240 nan 0.000 0.535 64 L N 2.955 124.191 121.223 0.021 0.000 2.316 64 L HA 0.310 4.646 4.340 -0.006 0.000 0.207 64 L C 0.180 177.059 176.870 0.014 0.000 1.070 64 L CA 0.241 55.091 54.840 0.017 0.000 0.820 64 L CB 0.292 42.364 42.059 0.021 0.000 0.992 64 L HN 0.357 nan 8.230 nan 0.000 0.466 65 V N -0.318 119.602 119.914 0.009 0.000 2.808 65 V HA 0.421 4.537 4.120 -0.006 0.000 0.308 65 V C -0.604 175.486 176.094 -0.008 0.000 1.099 65 V CA -0.586 61.719 62.300 0.010 0.000 0.920 65 V CB 2.137 33.966 31.823 0.010 0.000 1.014 65 V HN 0.297 nan 8.190 nan 0.000 0.425 66 T N 2.460 117.021 114.554 0.011 0.000 2.900 66 T HA 0.874 5.221 4.350 -0.006 0.000 0.295 66 T C -1.163 173.578 174.700 0.069 0.000 1.044 66 T CA -0.724 61.368 62.100 -0.013 0.000 0.995 66 T CB 1.793 70.621 68.868 -0.065 0.000 1.072 66 T HN 0.433 nan 8.240 nan 0.000 0.473 67 L N 1.918 123.179 121.223 0.064 0.000 2.439 67 L HA 0.561 4.897 4.340 -0.006 0.000 0.270 67 L C -0.095 176.854 176.870 0.132 0.000 0.972 67 L CA -0.925 53.971 54.840 0.093 0.000 0.836 67 L CB 2.429 44.516 42.059 0.046 0.000 1.255 67 L HN 0.664 nan 8.230 nan 0.000 0.404 68 R N 2.120 122.724 120.500 0.173 0.000 2.204 68 R HA 0.448 4.784 4.340 -0.006 0.000 0.341 68 R C 0.229 176.587 176.300 0.098 0.000 1.035 68 R CA -0.387 55.819 56.100 0.177 0.000 0.887 68 R CB 1.251 31.653 30.300 0.170 0.000 1.114 68 R HN 0.806 nan 8.270 nan 0.000 0.473 69 G N 3.144 111.996 108.800 0.088 0.000 2.484 69 G HA2 -0.071 3.885 3.960 -0.006 0.000 0.235 69 G HA3 -0.071 3.885 3.960 -0.006 0.000 0.235 69 G C -0.428 174.522 174.900 0.083 0.000 1.282 69 G CA -0.460 44.684 45.100 0.073 0.000 0.857 69 G HN 0.658 nan 8.290 nan 0.000 0.571 70 D N 0.578 121.027 120.400 0.082 0.000 2.487 70 D HA 0.304 4.941 4.640 -0.006 0.000 0.243 70 D C 1.450 177.797 176.300 0.078 0.000 1.154 70 D CA 1.621 55.663 54.000 0.070 0.000 0.876 70 D CB 0.857 41.699 40.800 0.070 0.000 1.161 70 D HN 0.875 nan 8.370 nan 0.000 0.478 71 G N 1.441 110.228 108.800 -0.021 0.000 2.179 71 G HA2 -0.221 3.736 3.960 -0.006 0.000 0.260 71 G HA3 -0.221 3.736 3.960 -0.006 0.000 0.260 71 G C 0.539 175.396 174.900 -0.071 0.000 0.977 71 G CA 0.253 45.263 45.100 -0.151 0.000 0.641 71 G HN 0.874 nan 8.290 nan 0.000 0.533 72 A N 0.496 123.345 122.820 0.047 0.000 2.462 72 A HA 0.658 4.975 4.320 -0.006 0.000 0.243 72 A C 1.321 178.936 177.584 0.052 0.000 1.076 72 A CA 0.917 53.007 52.037 0.089 0.000 0.773 72 A CB 0.294 19.359 19.000 0.109 0.000 1.010 72 A HN 1.834 nan 8.150 nan 0.000 0.493 73 G N 1.644 110.479 108.800 0.058 0.000 2.554 73 G HA2 0.379 4.335 3.960 -0.006 0.000 0.238 73 G HA3 0.379 4.335 3.960 -0.006 0.000 0.238 73 G C -1.148 173.783 174.900 0.051 0.000 1.259 73 G CA -0.490 44.635 45.100 0.042 0.000 0.843 73 G HN 0.556 nan 8.290 nan 0.000 0.582 74 P HA -0.101 nan 4.420 nan 0.000 0.229 74 P C 1.429 178.765 177.300 0.060 0.000 1.160 74 P CA 0.811 63.932 63.100 0.035 0.000 0.777 74 P CB 0.311 32.019 31.700 0.013 0.000 0.814 75 Q N 1.082 120.918 119.800 0.060 0.000 2.435 75 Q HA -0.032 4.305 4.340 -0.006 0.000 0.207 75 Q C 1.661 177.714 176.000 0.088 0.000 0.956 75 Q CA 1.593 57.437 55.803 0.067 0.000 0.917 75 Q CB -1.098 27.670 28.738 0.051 0.000 0.997 75 Q HN 0.305 nan 8.270 nan 0.000 0.497 76 S N -0.790 114.970 115.700 0.100 0.000 2.428 76 S HA -0.123 4.343 4.470 -0.006 0.000 0.230 76 S C 1.838 176.510 174.600 0.120 0.000 1.014 76 S CA 0.503 58.763 58.200 0.101 0.000 0.957 76 S CB -0.725 62.534 63.200 0.099 0.000 0.784 76 S HN 0.483 nan 8.310 nan 0.000 0.499 77 Y N 2.264 122.579 120.300 0.025 0.000 2.133 77 Y HA -0.008 4.538 4.550 -0.006 0.000 0.287 77 Y C 2.452 178.364 175.900 0.020 0.000 1.134 77 Y CA 1.955 60.068 58.100 0.022 0.000 1.133 77 Y CB -0.253 38.216 38.460 0.015 0.000 0.987 77 Y HN 0.280 nan 8.280 nan 0.000 0.502 78 E N -0.627 119.675 120.200 0.171 0.000 2.106 78 E HA -0.162 4.184 4.350 -0.006 0.000 0.192 78 E C 2.274 178.880 176.600 0.010 0.000 0.984 78 E CA 1.197 57.636 56.400 0.064 0.000 0.806 78 E CB -0.131 29.629 29.700 0.099 0.000 0.750 78 E HN 0.393 nan 8.360 nan 0.000 0.458 79 S N 1.050 116.769 115.700 0.032 0.000 2.359 79 S HA -0.212 4.254 4.470 -0.006 0.000 0.224 79 S C 2.183 176.784 174.600 0.002 0.000 1.035 79 S CA 1.162 59.378 58.200 0.026 0.000 1.018 79 S CB -0.249 62.976 63.200 0.041 0.000 0.876 79 S HN 0.399 nan 8.310 nan 0.000 0.448 80 A N 1.429 124.235 122.820 -0.024 0.000 1.902 80 A HA -0.163 4.154 4.320 -0.006 0.000 0.217 80 A C 2.045 179.593 177.584 -0.060 0.000 1.181 80 A CA 1.514 53.526 52.037 -0.043 0.000 0.623 80 A CB -0.594 18.363 19.000 -0.072 0.000 0.818 80 A HN 0.530 nan 8.150 nan 0.000 0.443 81 E N -0.600 119.532 120.200 -0.113 0.000 2.058 81 E HA -0.207 4.139 4.350 -0.006 0.000 0.194 81 E C 2.385 178.988 176.600 0.004 0.000 0.997 81 E CA 1.271 57.619 56.400 -0.086 0.000 0.801 81 E CB -0.163 29.455 29.700 -0.137 0.000 0.746 81 E HN 0.551 nan 8.360 nan 0.000 0.450 82 R N 0.683 121.186 120.500 0.005 0.000 2.092 82 R HA -0.079 4.258 4.340 -0.006 0.000 0.231 82 R C 2.333 178.692 176.300 0.099 0.000 1.119 82 R CA 0.995 57.128 56.100 0.054 0.000 0.970 82 R CB -0.088 30.230 30.300 0.030 0.000 0.864 82 R HN 0.050 nan 8.270 nan 0.000 0.440 83 K N 0.564 120.990 120.400 0.044 0.000 2.026 83 K HA -0.107 4.210 4.320 -0.006 0.000 0.208 83 K C 2.216 178.836 176.600 0.033 0.000 1.048 83 K CA 1.460 57.759 56.287 0.021 0.000 0.929 83 K CB -0.197 32.307 32.500 0.006 0.000 0.713 83 K HN 0.132 nan 8.250 nan 0.000 0.439 84 A N 1.224 124.071 122.820 0.045 0.000 1.883 84 A HA -0.198 4.118 4.320 -0.006 0.000 0.217 84 A C 2.029 179.659 177.584 0.076 0.000 1.186 84 A CA 1.339 53.402 52.037 0.044 0.000 0.624 84 A CB -0.798 18.222 19.000 0.033 0.000 0.822 84 A HN 0.382 nan 8.150 nan 0.000 0.444 85 F N 1.271 121.206 119.950 -0.026 0.000 2.161 85 F HA -0.176 4.347 4.527 -0.007 0.000 0.300 85 F C 2.437 178.235 175.800 -0.003 0.000 1.089 85 F CA 2.269 60.258 58.000 -0.018 0.000 1.282 85 F CB -0.347 38.647 39.000 -0.009 0.000 1.010 85 F HN 0.215 nan 8.300 nan 0.000 0.485 86 T N 0.336 114.964 114.554 0.124 0.000 2.812 86 T HA -0.083 4.263 4.350 -0.006 0.000 0.264 86 T C 2.219 176.941 174.700 0.036 0.000 1.042 86 T CA 1.161 63.301 62.100 0.066 0.000 1.140 86 T CB -0.729 68.075 68.868 -0.107 0.000 0.870 86 T HN 0.361 nan 8.240 nan 0.000 0.445 87 A N 0.774 123.584 122.820 -0.017 0.000 1.902 87 A HA -0.046 4.271 4.320 -0.006 0.000 0.217 87 A C 2.534 180.102 177.584 -0.026 0.000 1.181 87 A CA 1.427 53.458 52.037 -0.009 0.000 0.623 87 A CB -1.074 17.915 19.000 -0.018 0.000 0.818 87 A HN 0.349 nan 8.150 nan 0.000 0.443 88 V N -0.463 119.395 119.914 -0.094 0.000 2.719 88 V HA -0.109 4.007 4.120 -0.006 0.000 0.252 88 V C 2.486 178.438 176.094 -0.236 0.000 1.065 88 V CA 2.315 64.530 62.300 -0.141 0.000 1.086 88 V CB -0.294 31.445 31.823 -0.141 0.000 0.700 88 V HN 0.545 nan 8.190 nan 0.000 0.467 89 S N -0.978 114.507 115.700 -0.359 0.000 2.383 89 S HA -0.121 4.345 4.470 -0.006 0.000 0.227 89 S C 1.352 175.619 174.600 -0.555 0.000 1.026 89 S CA 1.420 59.264 58.200 -0.594 0.000 0.981 89 S CB -0.231 62.423 63.200 -0.910 0.000 0.818 89 S HN 0.817 nan 8.310 nan 0.000 0.472 90 W N 1.075 122.286 121.300 -0.149 0.000 3.127 90 W HA 0.355 5.014 4.660 -0.002 0.000 0.344 90 W C 0.544 177.020 176.519 -0.071 0.000 1.151 90 W CA -0.389 56.906 57.345 -0.083 0.000 1.765 90 W CB -0.508 28.922 29.460 -0.049 0.000 1.085 90 W HN 0.286 nan 8.180 nan 0.000 0.596 91 N N 1.405 120.140 118.700 0.059 0.000 2.725 91 N HA -0.192 4.544 4.740 -0.006 0.000 0.251 91 N C -0.964 174.578 175.510 0.052 0.000 1.031 91 N CA 1.243 54.308 53.050 0.025 0.000 0.720 91 N CB -1.059 37.427 38.487 -0.001 0.000 0.930 91 N HN 0.103 nan 8.380 nan 0.000 0.543 92 A N -0.422 122.435 122.820 0.063 0.000 2.604 92 A HA 0.718 5.034 4.320 -0.006 0.000 0.295 92 A C -2.931 174.662 177.584 0.015 0.000 1.067 92 A CA -1.172 50.891 52.037 0.044 0.000 0.683 92 A CB 1.502 20.540 19.000 0.065 0.000 1.281 92 A HN 0.097 nan 8.150 nan 0.000 0.407 93 P HA 0.157 nan 4.420 nan 0.000 0.268 93 P C 1.133 178.416 177.300 -0.030 0.000 1.205 93 P CA 0.412 63.504 63.100 -0.014 0.000 0.771 93 P CB 0.590 32.282 31.700 -0.013 0.000 0.858 94 T N -1.734 112.794 114.554 -0.045 0.000 2.995 94 T HA -0.134 4.212 4.350 -0.006 0.000 0.269 94 T C 1.690 176.370 174.700 -0.033 0.000 1.091 94 T CA 1.322 63.377 62.100 -0.075 0.000 1.128 94 T CB -1.041 67.772 68.868 -0.092 0.000 0.891 94 T HN 0.431 nan 8.240 nan 0.000 0.492 95 S N 1.884 117.572 115.700 -0.020 0.000 2.370 95 S HA -0.217 4.249 4.470 -0.006 0.000 0.226 95 S C 2.072 176.670 174.600 -0.004 0.000 1.033 95 S CA 1.282 59.476 58.200 -0.009 0.000 1.011 95 S CB -0.631 62.559 63.200 -0.016 0.000 0.852 95 S HN 0.710 nan 8.310 nan 0.000 0.457 96 E N 1.277 121.472 120.200 -0.009 0.000 2.072 96 E HA -0.073 4.274 4.350 -0.006 0.000 0.191 96 E C 2.122 178.721 176.600 -0.002 0.000 0.985 96 E CA 1.015 57.411 56.400 -0.006 0.000 0.801 96 E CB -0.226 29.471 29.700 -0.006 0.000 0.750 96 E HN 0.612 nan 8.360 nan 0.000 0.452 97 L N 0.569 121.789 121.223 -0.005 0.000 2.083 97 L HA -0.128 4.209 4.340 -0.006 0.000 0.209 97 L C 2.708 179.672 176.870 0.156 0.000 1.083 97 L CA 0.952 55.805 54.840 0.022 0.000 0.752 97 L CB -0.448 41.541 42.059 -0.116 0.000 0.899 97 L HN 0.192 nan 8.230 nan 0.000 0.433 98 A N 0.260 123.159 122.820 0.132 0.000 1.972 98 A HA -0.214 4.103 4.320 -0.006 0.000 0.219 98 A C 2.269 179.869 177.584 0.027 0.000 1.169 98 A CA 1.588 53.700 52.037 0.124 0.000 0.635 98 A CB -0.310 18.738 19.000 0.080 0.000 0.810 98 A HN 0.358 nan 8.150 nan 0.000 0.446 99 K N -0.651 119.755 120.400 0.009 0.000 2.288 99 K HA -0.019 4.297 4.320 -0.006 0.000 0.201 99 K C 1.971 178.548 176.600 -0.038 0.000 1.048 99 K CA 0.789 57.066 56.287 -0.016 0.000 0.956 99 K CB -0.088 32.405 32.500 -0.012 0.000 0.746 99 K HN 0.401 nan 8.250 nan 0.000 0.461 100 R N 0.744 121.215 120.500 -0.047 0.000 2.189 100 R HA -0.002 4.335 4.340 -0.006 0.000 0.223 100 R C 1.924 178.146 176.300 -0.131 0.000 1.092 100 R CA 0.638 56.688 56.100 -0.084 0.000 0.989 100 R CB -0.247 29.991 30.300 -0.103 0.000 0.876 100 R HN 0.175 nan 8.270 nan 0.000 0.457 101 L N 0.148 121.277 121.223 -0.157 0.000 2.353 101 L HA -0.116 4.220 4.340 -0.006 0.000 0.220 101 L C 2.515 179.312 176.870 -0.123 0.000 1.133 101 L CA 0.669 55.391 54.840 -0.196 0.000 0.798 101 L CB -0.533 41.400 42.059 -0.210 0.000 0.922 101 L HN 0.229 nan 8.230 nan 0.000 0.445 102 A N -0.210 122.559 122.820 -0.085 0.000 1.902 102 A HA -0.228 4.088 4.320 -0.006 0.000 0.217 102 A C 2.239 179.788 177.584 -0.059 0.000 1.181 102 A CA 1.556 53.556 52.037 -0.061 0.000 0.623 102 A CB -0.232 18.741 19.000 -0.044 0.000 0.818 102 A HN 0.480 nan 8.150 nan 0.000 0.443 103 Q N -1.616 118.147 119.800 -0.062 0.000 2.259 103 Q HA 0.315 4.651 4.340 -0.006 0.000 0.201 103 Q C 0.729 176.691 176.000 -0.064 0.000 0.938 103 Q CA 0.687 56.459 55.803 -0.052 0.000 0.872 103 Q CB 0.157 28.870 28.738 -0.041 0.000 0.971 103 Q HN 0.531 nan 8.270 nan 0.000 0.494 104 A N 1.569 124.334 122.820 -0.093 0.000 3.047 104 A HA 0.289 4.605 4.320 -0.006 0.000 0.337 104 A C -2.110 175.378 177.584 -0.160 0.000 1.143 104 A CA -1.277 50.696 52.037 -0.107 0.000 0.905 104 A CB 0.289 19.228 19.000 -0.103 0.000 1.088 104 A HN 0.005 nan 8.150 nan 0.000 0.488 105 P HA -0.115 nan 4.420 nan 0.000 0.226 105 P C 1.252 178.445 177.300 -0.179 0.000 1.153 105 P CA 1.679 64.686 63.100 -0.155 0.000 0.777 105 P CB -0.134 31.506 31.700 -0.100 0.000 0.794 106 T N -4.123 110.345 114.554 -0.143 0.000 3.107 106 T HA 0.159 4.505 4.350 -0.006 0.000 0.249 106 T C 1.739 176.352 174.700 -0.145 0.000 1.096 106 T CA -0.108 61.923 62.100 -0.115 0.000 1.012 106 T CB -1.027 67.808 68.868 -0.054 0.000 0.977 106 T HN -0.024 nan 8.240 nan 0.000 0.527 107 L N 1.339 122.402 121.223 -0.266 0.000 2.081 107 L HA -0.133 4.204 4.340 -0.006 0.000 0.212 107 L C 2.773 179.398 176.870 -0.407 0.000 1.080 107 L CA 1.837 56.466 54.840 -0.351 0.000 0.754 107 L CB -0.489 41.162 42.059 -0.680 0.000 0.893 107 L HN 0.477 nan 8.230 nan 0.000 0.433 108 K N -1.220 118.848 120.400 -0.554 0.000 2.555 108 K HA -0.099 4.218 4.320 -0.006 0.000 0.193 108 K C 0.683 177.283 176.600 0.001 0.000 1.032 108 K CA 0.980 57.087 56.287 -0.301 0.000 1.004 108 K CB -0.062 32.268 32.500 -0.284 0.000 0.804 108 K HN 0.240 nan 8.250 nan 0.000 0.496 109 D N 1.219 121.615 120.400 -0.006 0.000 2.349 109 D HA 0.097 4.734 4.640 -0.006 0.000 0.215 109 D C 0.432 176.797 176.300 0.108 0.000 1.016 109 D CA 0.194 54.222 54.000 0.046 0.000 0.870 109 D CB 0.146 40.956 40.800 0.017 0.000 0.917 109 D HN 0.273 nan 8.370 nan 0.000 0.524 110 I N 2.595 123.274 120.570 0.182 0.000 2.598 110 I HA 0.030 4.196 4.170 -0.006 0.000 0.284 110 I C -2.033 174.231 176.117 0.246 0.000 1.140 110 I CA -1.514 59.937 61.300 0.252 0.000 1.420 110 I CB 0.474 38.724 38.000 0.417 0.000 1.387 110 I HN -0.357 nan 8.210 nan 0.000 0.553 111 P HA 0.022 nan 4.420 nan 0.000 0.266 111 P C 0.757 178.112 177.300 0.092 0.000 1.195 111 P CA 0.639 63.802 63.100 0.105 0.000 0.768 111 P CB 0.615 32.353 31.700 0.063 0.000 0.838 112 G N 1.219 110.015 108.800 -0.008 0.000 2.176 112 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.253 112 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.253 112 G C 0.359 175.240 174.900 -0.032 0.000 0.979 112 G CA 0.383 45.353 45.100 -0.216 0.000 0.641 112 G HN 0.820 nan 8.290 nan 0.000 0.530 113 T N -1.746 112.938 114.554 0.217 0.000 2.918 113 T HA 0.749 5.095 4.350 -0.006 0.000 0.283 113 T C -0.469 174.360 174.700 0.215 0.000 1.001 113 T CA -0.394 61.899 62.100 0.321 0.000 1.041 113 T CB 2.489 71.665 68.868 0.515 0.000 1.028 113 T HN 1.260 nan 8.240 nan 0.000 0.511 114 L N 1.728 123.023 121.223 0.120 0.000 2.555 114 L HA 0.492 4.829 4.340 -0.006 0.000 0.264 114 L C -1.634 175.244 176.870 0.012 0.000 0.972 114 L CA -0.791 54.119 54.840 0.117 0.000 0.876 114 L CB 1.087 43.190 42.059 0.072 0.000 1.216 114 L HN 0.752 nan 8.230 nan 0.000 0.415 115 F N 6.421 126.377 119.950 0.010 0.000 2.573 115 F HA 0.551 5.076 4.527 -0.004 0.000 0.349 115 F C -0.271 175.515 175.800 -0.024 0.000 1.213 115 F CA -0.204 57.776 58.000 -0.034 0.000 1.300 115 F CB 0.516 39.466 39.000 -0.083 0.000 1.661 115 F HN 0.359 nan 8.300 nan 0.000 0.616 116 L N 1.440 122.701 121.223 0.063 0.000 2.505 116 L HA 0.764 5.100 4.340 -0.006 0.000 0.266 116 L C -0.276 176.602 176.870 0.013 0.000 0.954 116 L CA -0.853 54.015 54.840 0.048 0.000 0.852 116 L CB 1.425 43.515 42.059 0.052 0.000 1.282 116 L HN 0.233 nan 8.230 nan 0.000 0.403 117 A N 3.115 125.940 122.820 0.009 0.000 2.603 117 A HA 0.440 4.756 4.320 -0.006 0.000 0.235 117 A C 1.236 178.815 177.584 -0.007 0.000 1.035 117 A CA 1.137 53.170 52.037 -0.007 0.000 0.755 117 A CB -0.548 18.445 19.000 -0.012 0.000 0.954 117 A HN 2.033 nan 8.150 nan 0.000 0.511 118 G N 1.076 109.868 108.800 -0.013 0.000 2.613 118 G HA2 0.285 4.242 3.960 -0.006 0.000 0.199 118 G HA3 0.285 4.242 3.960 -0.006 0.000 0.199 118 G C 0.441 175.340 174.900 -0.001 0.000 0.991 118 G CA 0.186 45.284 45.100 -0.004 0.000 0.756 118 G HN 1.837 nan 8.290 nan 0.000 0.515 119 G N -0.441 108.352 108.800 -0.011 0.000 2.416 119 G HA2 0.664 4.620 3.960 -0.006 0.000 0.329 119 G HA3 0.664 4.620 3.960 -0.006 0.000 0.329 119 G C -0.876 174.016 174.900 -0.013 0.000 1.173 119 G CA 0.300 45.394 45.100 -0.010 0.000 0.929 119 G HN 0.633 nan 8.290 nan 0.000 0.475 120 T N 2.522 117.072 114.554 -0.007 0.000 2.912 120 T HA 0.715 5.061 4.350 -0.006 0.000 0.299 120 T C -2.784 171.911 174.700 -0.008 0.000 1.052 120 T CA -1.402 60.694 62.100 -0.008 0.000 0.996 120 T CB 2.530 71.395 68.868 -0.005 0.000 1.070 120 T HN 0.374 nan 8.240 nan 0.000 0.465 121 P HA 0.570 nan 4.420 nan 0.000 0.282 121 P C -1.251 176.041 177.300 -0.013 0.000 1.259 121 P CA -0.519 62.572 63.100 -0.015 0.000 0.826 121 P CB 1.262 32.953 31.700 -0.015 0.000 1.064 122 V N 1.143 121.047 119.914 -0.018 0.000 2.656 122 V HA 0.492 4.609 4.120 -0.006 0.000 0.307 122 V C 0.553 176.632 176.094 -0.026 0.000 1.051 122 V CA -0.331 61.960 62.300 -0.016 0.000 0.893 122 V CB 1.905 33.721 31.823 -0.011 0.000 0.999 122 V HN 0.824 nan 8.190 nan 0.000 0.426 123 T N 1.098 115.638 114.554 -0.024 0.000 2.940 123 T HA 0.943 5.289 4.350 -0.006 0.000 0.288 123 T C -0.473 174.208 174.700 -0.032 0.000 1.045 123 T CA -0.640 61.440 62.100 -0.033 0.000 1.018 123 T CB 2.224 71.075 68.868 -0.028 0.000 1.151 123 T HN 1.297 nan 8.240 nan 0.000 0.529 124 A N 1.005 123.801 122.820 -0.041 0.000 2.437 124 A HA 0.674 4.990 4.320 -0.006 0.000 0.293 124 A C 0.070 177.631 177.584 -0.039 0.000 1.038 124 A CA -0.969 51.046 52.037 -0.037 0.000 0.708 124 A CB 0.699 19.672 19.000 -0.045 0.000 1.251 124 A HN 0.866 nan 8.150 nan 0.000 0.409 125 K N 1.280 121.663 120.400 -0.029 0.000 3.069 125 K HA -0.256 4.060 4.320 -0.006 0.000 0.267 125 K C 1.068 177.651 176.600 -0.028 0.000 1.082 125 K CA 1.312 57.583 56.287 -0.027 0.000 0.782 125 K CB -1.774 30.708 32.500 -0.030 0.000 1.230 125 K HN 2.497 nan 8.250 nan 0.000 0.488 126 G N -1.291 107.494 108.800 -0.026 0.000 2.205 126 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.261 126 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.261 126 G C 0.152 175.034 174.900 -0.031 0.000 0.980 126 G CA 0.602 45.688 45.100 -0.024 0.000 0.632 126 G HN 0.971 nan 8.290 nan 0.000 0.533 127 A N 0.968 123.763 122.820 -0.042 0.000 2.324 127 A HA 0.846 5.163 4.320 -0.006 0.000 0.330 127 A C -2.206 175.341 177.584 -0.062 0.000 1.165 127 A CA -1.474 50.531 52.037 -0.054 0.000 0.813 127 A CB 1.567 20.528 19.000 -0.065 0.000 1.197 127 A HN 0.154 nan 8.150 nan 0.000 0.484 128 P HA 0.152 nan 4.420 nan 0.000 0.271 128 P C 0.660 177.905 177.300 -0.091 0.000 1.220 128 P CA 0.188 63.244 63.100 -0.072 0.000 0.768 128 P CB 1.024 32.675 31.700 -0.082 0.000 0.848 129 V N -0.024 119.842 119.914 -0.080 0.000 3.539 129 V HA 0.672 4.788 4.120 -0.006 0.000 0.262 129 V C 0.442 176.505 176.094 -0.052 0.000 1.381 129 V CA 0.522 62.765 62.300 -0.094 0.000 1.060 129 V CB -0.125 31.637 31.823 -0.102 0.000 0.842 129 V HN 0.648 nan 8.190 nan 0.000 0.445 130 A N -0.522 122.275 122.820 -0.038 0.000 2.610 130 A HA 0.886 5.203 4.320 -0.006 0.000 0.291 130 A C -0.330 177.239 177.584 -0.025 0.000 1.086 130 A CA -0.071 51.955 52.037 -0.018 0.000 0.677 130 A CB 1.138 20.140 19.000 0.003 0.000 1.278 130 A HN 1.074 nan 8.150 nan 0.000 0.414 131 G N -0.194 108.597 108.800 -0.016 0.000 2.495 131 G HA2 0.619 4.575 3.960 -0.006 0.000 0.318 131 G HA3 0.619 4.575 3.960 -0.006 0.000 0.318 131 G C -1.065 173.835 174.900 0.001 0.000 1.257 131 G CA -0.521 44.571 45.100 -0.013 0.000 0.962 131 G HN 0.662 nan 8.290 nan 0.000 0.483 132 I N 1.361 121.932 120.570 0.002 0.000 2.378 132 I HA 0.542 4.708 4.170 -0.006 0.000 0.291 132 I C 0.570 176.691 176.117 0.008 0.000 0.992 132 I CA -0.659 60.645 61.300 0.006 0.000 1.154 132 I CB 2.192 40.198 38.000 0.011 0.000 1.315 132 I HN 0.551 nan 8.210 nan 0.000 0.448 133 G N 5.289 114.092 108.800 0.005 0.000 2.495 133 G HA2 0.696 4.652 3.960 -0.006 0.000 0.318 133 G HA3 0.696 4.652 3.960 -0.006 0.000 0.318 133 G C -1.282 173.625 174.900 0.010 0.000 1.257 133 G CA -0.409 44.694 45.100 0.006 0.000 0.962 133 G HN 0.334 nan 8.290 nan 0.000 0.483 134 V N 0.442 120.373 119.914 0.029 0.000 2.709 134 V HA 0.887 5.003 4.120 -0.006 0.000 0.308 134 V C 0.027 176.156 176.094 0.057 0.000 1.062 134 V CA -0.550 61.783 62.300 0.055 0.000 0.901 134 V CB 1.529 33.417 31.823 0.108 0.000 1.003 134 V HN 1.308 nan 8.190 nan 0.000 0.425 135 A N 2.206 125.064 122.820 0.064 0.000 2.572 135 A HA 0.909 5.225 4.320 -0.006 0.000 0.295 135 A C 0.537 178.173 177.584 0.087 0.000 1.072 135 A CA 0.119 52.196 52.037 0.068 0.000 0.691 135 A CB 1.843 20.873 19.000 0.050 0.000 1.291 135 A HN 2.052 nan 8.150 nan 0.000 0.404 136 G N -0.999 107.855 108.800 0.090 0.000 2.336 136 G HA2 0.335 4.291 3.960 -0.006 0.000 0.194 136 G HA3 0.335 4.291 3.960 -0.006 0.000 0.194 136 G C 0.671 175.641 174.900 0.116 0.000 0.999 136 G CA 0.501 45.661 45.100 0.101 0.000 0.669 136 G HN 2.179 nan 8.290 nan 0.000 0.482 137 A N 0.730 123.630 122.820 0.133 0.000 2.296 137 A HA 0.728 5.044 4.320 -0.006 0.000 0.264 137 A C -0.380 177.260 177.584 0.094 0.000 1.097 137 A CA -0.189 51.937 52.037 0.148 0.000 0.811 137 A CB 0.392 19.523 19.000 0.219 0.000 1.072 137 A HN 0.050 nan 8.150 nan 0.000 0.495 138 P HA 0.025 nan 4.420 nan 0.000 0.230 138 P C 0.031 177.352 177.300 0.035 0.000 1.158 138 P CA 1.421 64.555 63.100 0.056 0.000 0.769 138 P CB 0.060 31.791 31.700 0.052 0.000 0.807 139 S N -3.496 112.219 115.700 0.025 0.000 2.556 139 S HA 0.568 5.034 4.470 -0.006 0.000 0.271 139 S C 1.217 175.815 174.600 -0.003 0.000 1.135 139 S CA -0.279 57.925 58.200 0.007 0.000 0.858 139 S CB 1.296 64.491 63.200 -0.008 0.000 1.114 139 S HN -0.008 nan 8.310 nan 0.000 0.468 140 G N 0.834 109.632 108.800 -0.003 0.000 2.432 140 G HA2 -0.123 3.833 3.960 -0.006 0.000 0.219 140 G HA3 -0.123 3.833 3.960 -0.006 0.000 0.219 140 G C 0.709 175.587 174.900 -0.037 0.000 1.135 140 G CA 0.972 46.067 45.100 -0.008 0.000 0.767 140 G HN 0.755 nan 8.290 nan 0.000 0.550 141 D N 0.421 120.793 120.400 -0.047 0.000 2.117 141 D HA -0.040 4.597 4.640 -0.006 0.000 0.198 141 D C 2.634 178.852 176.300 -0.138 0.000 0.982 141 D CA 0.390 54.346 54.000 -0.073 0.000 0.828 141 D CB -0.190 40.575 40.800 -0.058 0.000 0.967 141 D HN 0.291 nan 8.370 nan 0.000 0.464 142 L N 0.850 121.979 121.223 -0.157 0.000 2.056 142 L HA -0.163 4.173 4.340 -0.006 0.000 0.207 142 L C 2.028 178.636 176.870 -0.437 0.000 1.078 142 L CA 0.994 55.639 54.840 -0.325 0.000 0.749 142 L CB -0.286 41.651 42.059 -0.203 0.000 0.901 142 L HN -0.076 nan 8.230 nan 0.000 0.433 143 D N -0.029 120.283 120.400 -0.147 0.000 2.116 143 D HA -0.267 4.369 4.640 -0.006 0.000 0.193 143 D C 2.032 178.293 176.300 -0.065 0.000 0.998 143 D CA 1.489 55.479 54.000 -0.018 0.000 0.836 143 D CB -0.040 40.778 40.800 0.029 0.000 0.951 143 D HN 0.388 nan 8.370 nan 0.000 0.449 144 E N 0.214 120.357 120.200 -0.096 0.000 2.152 144 E HA -0.165 4.181 4.350 -0.006 0.000 0.192 144 E C 2.051 178.590 176.600 -0.101 0.000 0.983 144 E CA 0.405 56.763 56.400 -0.070 0.000 0.818 144 E CB 0.102 29.769 29.700 -0.054 0.000 0.758 144 E HN 0.254 nan 8.360 nan 0.000 0.467 145 Q N -0.446 119.226 119.800 -0.214 0.000 2.077 145 Q HA -0.232 4.105 4.340 -0.006 0.000 0.206 145 Q C 1.556 177.474 176.000 -0.137 0.000 0.989 145 Q CA 1.810 57.471 55.803 -0.237 0.000 0.853 145 Q CB -0.113 28.380 28.738 -0.407 0.000 0.907 145 Q HN 0.371 nan 8.270 nan 0.000 0.418 146 Y N -0.369 119.927 120.300 -0.007 0.000 2.314 146 Y HA 0.003 4.550 4.550 -0.005 0.000 0.293 146 Y C 2.318 178.214 175.900 -0.007 0.000 1.129 146 Y CA 0.640 58.735 58.100 -0.008 0.000 1.201 146 Y CB -0.989 37.465 38.460 -0.009 0.000 0.999 146 Y HN 0.252 nan 8.280 nan 0.000 0.541 147 A N 0.618 123.509 122.820 0.118 0.000 1.877 147 A HA -0.210 4.106 4.320 -0.006 0.000 0.216 147 A C 2.354 179.963 177.584 0.042 0.000 1.186 147 A CA 1.691 53.766 52.037 0.063 0.000 0.620 147 A CB -0.586 18.433 19.000 0.031 0.000 0.822 147 A HN 0.383 nan 8.150 nan 0.000 0.443 148 R N -0.647 119.867 120.500 0.024 0.000 2.096 148 R HA -0.080 4.257 4.340 -0.006 0.000 0.235 148 R C 2.428 178.745 176.300 0.029 0.000 1.127 148 R CA 1.102 57.211 56.100 0.015 0.000 0.968 148 R CB -0.446 29.852 30.300 -0.003 0.000 0.861 148 R HN 0.530 nan 8.270 nan 0.000 0.440 149 A N 0.697 123.550 122.820 0.054 0.000 1.933 149 A HA -0.073 4.243 4.320 -0.006 0.000 0.218 149 A C 2.339 179.951 177.584 0.047 0.000 1.175 149 A CA 1.712 53.786 52.037 0.062 0.000 0.628 149 A CB -0.909 18.156 19.000 0.109 0.000 0.814 149 A HN 0.460 nan 8.150 nan 0.000 0.444 150 G N -0.502 108.328 108.800 0.050 0.000 2.404 150 G HA2 0.037 3.993 3.960 -0.006 0.000 0.215 150 G HA3 0.037 3.993 3.960 -0.006 0.000 0.215 150 G C 1.747 176.661 174.900 0.022 0.000 1.174 150 G CA 1.293 46.413 45.100 0.033 0.000 0.780 150 G HN 0.786 nan 8.290 nan 0.000 0.537 151 A N 1.160 123.992 122.820 0.020 0.000 1.972 151 A HA 0.265 4.582 4.320 -0.006 0.000 0.219 151 A C 2.735 180.326 177.584 0.011 0.000 1.169 151 A CA 2.081 54.125 52.037 0.012 0.000 0.635 151 A CB -0.653 18.352 19.000 0.008 0.000 0.810 151 A HN 0.815 nan 8.150 nan 0.000 0.446 152 A N -0.047 122.781 122.820 0.014 0.000 2.070 152 A HA 0.034 4.350 4.320 -0.006 0.000 0.220 152 A C 2.056 179.645 177.584 0.010 0.000 1.159 152 A CA 1.704 53.748 52.037 0.011 0.000 0.656 152 A CB -0.952 18.057 19.000 0.014 0.000 0.800 152 A HN 1.193 nan 8.150 nan 0.000 0.453 153 V N -2.748 117.172 119.914 0.011 0.000 3.573 153 V HA 0.276 4.392 4.120 -0.006 0.000 0.270 153 V C 0.868 176.966 176.094 0.007 0.000 1.221 153 V CA 0.144 62.449 62.300 0.009 0.000 1.163 153 V CB -1.060 30.769 31.823 0.009 0.000 0.847 153 V HN 0.337 nan 8.190 nan 0.000 0.468 154 L N 0.000 121.227 121.223 0.007 0.000 2.949 154 L HA 0.000 4.336 4.340 -0.006 0.000 0.249 154 L CA 0.000 54.843 54.840 0.005 0.000 0.813 154 L CB 0.000 42.062 42.059 0.005 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502