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 2wh1_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.364 176.300 0.107 0.000 2.045 5 D CA 0.000 54.120 54.000 0.200 0.000 0.868 5 D CB 0.000 40.839 40.800 0.065 0.000 0.688 6 F N 0.819 120.771 119.950 0.003 0.000 2.914 6 F HA 0.414 4.941 4.527 -0.000 0.000 0.379 6 F C 2.000 177.802 175.800 0.003 0.000 1.324 6 F CA -0.990 57.011 58.000 0.001 0.000 1.112 6 F CB -0.167 38.831 39.000 -0.002 0.000 1.574 6 F HN 0.380 nan 8.300 nan 0.000 0.483 7 E N 0.752 121.091 120.200 0.232 0.000 2.001 7 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 7 E C -0.438 176.222 176.600 0.101 0.000 1.002 7 E CA 1.729 58.201 56.400 0.120 0.000 0.819 7 E CB -0.134 29.621 29.700 0.092 0.000 0.769 7 E HN 0.430 nan 8.360 nan 0.000 0.454 8 E N -0.760 119.493 120.200 0.089 0.000 6.582 8 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 8 E C -1.448 175.179 176.600 0.046 0.000 1.234 8 E CA 0.389 56.824 56.400 0.058 0.000 1.476 8 E CB -0.595 29.148 29.700 0.070 0.000 0.955 8 E HN 0.017 nan 8.360 nan 0.000 0.300 9 K N 5.473 125.894 120.400 0.035 0.000 2.358 9 K HA 0.419 4.739 4.320 -0.000 0.000 0.260 9 K C -0.132 176.488 176.600 0.034 0.000 0.956 9 K CA -0.752 55.554 56.287 0.032 0.000 0.834 9 K CB 0.875 33.390 32.500 0.025 0.000 1.102 9 K HN 0.397 nan 8.250 nan 0.000 0.431 10 M N 5.570 125.194 119.600 0.041 0.000 2.120 10 M HA 0.315 4.795 4.480 -0.000 0.000 0.354 10 M C -0.254 176.074 176.300 0.047 0.000 1.287 10 M CA -0.243 55.088 55.300 0.052 0.000 1.103 10 M CB 0.539 33.176 32.600 0.060 0.000 1.623 10 M HN 0.446 nan 8.290 nan 0.000 0.471 11 I N 2.228 122.826 120.570 0.047 0.000 5.955 11 I HA 0.150 4.320 4.170 -0.000 0.000 0.214 11 I C 0.904 177.048 176.117 0.046 0.000 0.896 11 I CA -0.535 60.786 61.300 0.035 0.000 1.593 11 I CB -0.135 37.875 38.000 0.016 0.000 1.367 11 I HN 0.628 nan 8.210 nan 0.000 0.446 12 L N 2.556 123.799 121.223 0.034 0.000 2.456 12 L HA 0.185 4.525 4.340 -0.000 0.000 0.272 12 L C -1.017 175.917 176.870 0.107 0.000 1.189 12 L CA 0.417 55.283 54.840 0.044 0.000 0.846 12 L CB 0.383 42.434 42.059 -0.014 0.000 1.111 12 L HN 0.255 nan 8.230 nan 0.000 0.475 13 I N 4.881 125.524 120.570 0.122 0.000 2.586 13 I HA 0.389 4.559 4.170 -0.000 0.000 0.281 13 I C -0.184 176.041 176.117 0.181 0.000 1.145 13 I CA -0.494 60.912 61.300 0.176 0.000 1.073 13 I CB 1.208 39.299 38.000 0.152 0.000 1.238 13 I HN 0.545 nan 8.210 nan 0.000 0.461 14 R N 3.504 124.127 120.500 0.205 0.000 2.856 14 R HA 0.752 5.092 4.340 -0.000 0.000 0.258 14 R C -0.198 176.202 176.300 0.167 0.000 1.066 14 R CA -1.037 55.161 56.100 0.163 0.000 1.045 14 R CB 1.851 32.221 30.300 0.117 0.000 1.178 14 R HN 0.546 nan 8.270 nan 0.000 0.499 15 R N 1.431 121.972 120.500 0.067 0.000 3.335 15 R HA 0.072 4.412 4.340 -0.000 0.000 0.337 15 R C -0.378 175.868 176.300 -0.091 0.000 1.283 15 R CA -0.108 55.917 56.100 -0.125 0.000 1.246 15 R CB 0.205 30.414 30.300 -0.152 0.000 1.464 15 R HN 0.823 nan 8.270 nan 0.000 0.607 16 T N -0.642 113.883 114.554 -0.048 0.000 2.906 16 T HA 0.212 4.562 4.350 -0.000 0.000 0.329 16 T C -0.051 174.546 174.700 -0.172 0.000 1.091 16 T CA 0.261 62.318 62.100 -0.071 0.000 1.127 16 T CB 0.878 69.734 68.868 -0.019 0.000 1.035 16 T HN 0.446 nan 8.240 nan 0.000 0.547 17 A N 3.767 126.440 122.820 -0.245 0.000 2.539 17 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 17 A C -0.351 177.063 177.584 -0.283 0.000 1.073 17 A CA -1.255 50.530 52.037 -0.420 0.000 0.700 17 A CB 1.456 19.933 19.000 -0.871 0.000 1.296 17 A HN 1.094 nan 8.150 nan 0.000 0.405 18 R N 1.422 121.767 120.500 -0.259 0.000 2.514 18 R HA 0.736 5.076 4.340 -0.000 0.000 0.301 18 R C -0.965 175.238 176.300 -0.162 0.000 0.962 18 R CA -0.856 55.147 56.100 -0.161 0.000 0.882 18 R CB 1.100 31.339 30.300 -0.101 0.000 1.143 18 R HN 0.501 nan 8.270 nan 0.000 0.452 19 M N 2.561 122.089 119.600 -0.120 0.000 2.180 19 M HA 0.239 4.719 4.480 -0.000 0.000 0.358 19 M C -0.357 175.905 176.300 -0.063 0.000 1.233 19 M CA 0.258 55.500 55.300 -0.096 0.000 1.114 19 M CB 1.109 33.662 32.600 -0.079 0.000 1.594 19 M HN 0.667 nan 8.290 nan 0.000 0.467 20 Q N 1.739 121.509 119.800 -0.051 0.000 2.309 20 Q HA 0.554 4.894 4.340 -0.000 0.000 0.273 20 Q C -1.236 174.753 176.000 -0.018 0.000 1.040 20 Q CA -0.468 55.317 55.803 -0.029 0.000 0.834 20 Q CB 2.526 31.250 28.738 -0.023 0.000 1.345 20 Q HN 0.865 nan 8.270 nan 0.000 0.414 21 A N 1.060 123.872 122.820 -0.013 0.000 2.616 21 A HA 0.297 4.617 4.320 -0.000 0.000 0.234 21 A C 1.236 178.820 177.584 -0.001 0.000 1.024 21 A CA 1.816 53.849 52.037 -0.007 0.000 0.758 21 A CB -0.582 18.415 19.000 -0.005 0.000 0.939 21 A HN 1.458 nan 8.150 nan 0.000 0.510 22 G N 0.815 109.616 108.800 0.002 0.000 2.284 22 G HA2 0.230 4.190 3.960 -0.000 0.000 0.230 22 G HA3 0.230 4.190 3.960 -0.000 0.000 0.230 22 G C 1.377 176.285 174.900 0.013 0.000 1.021 22 G CA 0.913 46.018 45.100 0.009 0.000 0.619 22 G HN 2.914 nan 8.290 nan 0.000 0.510 23 G N -0.563 108.242 108.800 0.008 0.000 2.512 23 G HA2 0.629 4.589 3.960 -0.000 0.000 0.181 23 G HA3 0.629 4.589 3.960 -0.000 0.000 0.181 23 G C -1.075 173.819 174.900 -0.010 0.000 1.173 23 G CA 0.417 45.524 45.100 0.013 0.000 0.988 23 G HN 1.381 nan 8.290 nan 0.000 0.485 24 R N 0.017 120.515 120.500 -0.003 0.000 2.514 24 R HA 0.798 5.138 4.340 -0.000 0.000 0.296 24 R C -0.628 175.628 176.300 -0.073 0.000 1.012 24 R CA -0.893 55.147 56.100 -0.099 0.000 0.897 24 R CB 2.522 32.703 30.300 -0.198 0.000 1.184 24 R HN 0.474 nan 8.270 nan 0.000 0.440 25 R N 2.045 122.490 120.500 -0.092 0.000 2.532 25 R HA 0.485 4.825 4.340 -0.000 0.000 0.272 25 R C -0.875 175.353 176.300 -0.119 0.000 1.032 25 R CA -0.020 56.102 56.100 0.035 0.000 1.089 25 R CB 0.712 31.030 30.300 0.031 0.000 1.098 25 R HN 0.489 nan 8.270 nan 0.000 0.526 26 F N 0.305 120.219 119.950 -0.060 0.000 2.629 26 F HA 0.645 5.171 4.527 -0.000 0.000 0.386 26 F C -0.091 175.645 175.800 -0.107 0.000 1.135 26 F CA -0.679 57.237 58.000 -0.139 0.000 1.116 26 F CB 1.139 39.988 39.000 -0.252 0.000 1.426 26 F HN 0.230 nan 8.300 nan 0.000 0.501 27 R N 0.804 121.314 120.500 0.018 0.000 4.706 27 R HA 0.227 4.567 4.340 -0.000 0.000 0.289 27 R C -2.165 174.145 176.300 0.015 0.000 0.971 27 R CA -0.338 55.813 56.100 0.084 0.000 1.370 27 R CB 0.103 30.439 30.300 0.060 0.000 1.266 27 R HN 0.404 nan 8.270 nan 0.000 0.563 28 F N 1.279 121.293 119.950 0.106 0.000 2.368 28 F HA 0.767 5.294 4.527 -0.000 0.000 0.315 28 F C 1.392 177.241 175.800 0.081 0.000 1.145 28 F CA -0.064 57.998 58.000 0.103 0.000 1.095 28 F CB 1.159 40.213 39.000 0.089 0.000 1.286 28 F HN 0.495 nan 8.300 nan 0.000 0.530 29 G N -0.929 108.061 108.800 0.316 0.000 2.659 29 G HA2 0.713 4.673 3.960 -0.000 0.000 0.296 29 G HA3 0.713 4.673 3.960 -0.000 0.000 0.296 29 G C -2.187 172.924 174.900 0.352 0.000 1.369 29 G CA -0.848 44.401 45.100 0.248 0.000 0.937 29 G HN 0.859 nan 8.290 nan 0.000 0.485 30 A N 1.416 124.462 122.820 0.378 0.000 2.427 30 A HA 0.671 4.991 4.320 -0.000 0.000 0.298 30 A C -1.173 176.738 177.584 0.547 0.000 1.036 30 A CA -0.558 51.706 52.037 0.378 0.000 0.701 30 A CB 1.817 20.950 19.000 0.221 0.000 1.250 30 A HN 1.013 nan 8.150 nan 0.000 0.412 31 L N 4.624 126.062 121.223 0.359 0.000 2.264 31 L HA 0.587 4.927 4.340 -0.000 0.000 0.287 31 L C -1.108 175.851 176.870 0.147 0.000 1.039 31 L CA -0.074 54.906 54.840 0.233 0.000 0.829 31 L CB 0.550 42.561 42.059 -0.081 0.000 1.211 31 L HN 0.470 nan 8.230 nan 0.000 0.427 32 V N 5.574 125.582 119.914 0.158 0.000 2.630 32 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 32 V C 0.045 176.164 176.094 0.042 0.000 1.046 32 V CA -0.683 61.673 62.300 0.093 0.000 0.934 32 V CB 2.297 34.182 31.823 0.104 0.000 1.003 32 V HN 0.502 nan 8.190 nan 0.000 0.451 33 V N 3.971 123.896 119.914 0.019 0.000 2.555 33 V HA 0.689 4.809 4.120 -0.000 0.000 0.302 33 V C -0.541 175.541 176.094 -0.020 0.000 1.038 33 V CA -0.516 61.775 62.300 -0.015 0.000 0.887 33 V CB 1.982 33.797 31.823 -0.013 0.000 0.991 33 V HN 0.626 nan 8.190 nan 0.000 0.434 34 V N 2.243 122.117 119.914 -0.066 0.000 2.760 34 V HA 1.012 5.132 4.120 -0.000 0.000 0.309 34 V C 0.176 176.185 176.094 -0.141 0.000 1.077 34 V CA -0.253 61.997 62.300 -0.084 0.000 0.910 34 V CB 1.869 33.602 31.823 -0.149 0.000 1.008 34 V HN 1.150 nan 8.190 nan 0.000 0.424 35 G N 1.768 110.560 108.800 -0.013 0.000 2.702 35 G HA2 0.493 4.453 3.960 -0.000 0.000 0.296 35 G HA3 0.493 4.453 3.960 -0.000 0.000 0.296 35 G C -0.230 174.877 174.900 0.344 0.000 1.463 35 G CA 0.055 45.192 45.100 0.063 0.000 0.890 35 G HN 0.678 nan 8.290 nan 0.000 0.534 36 D N 0.077 120.814 120.400 0.561 0.000 2.269 36 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 36 D C 1.344 177.722 176.300 0.130 0.000 0.963 36 D CA 0.328 54.521 54.000 0.322 0.000 0.864 36 D CB 0.063 40.979 40.800 0.193 0.000 0.936 36 D HN 0.679 nan 8.370 nan 0.000 0.505 37 R N -1.710 118.858 120.500 0.114 0.000 3.584 37 R HA -0.126 4.214 4.340 -0.000 0.000 0.488 37 R C 0.727 177.053 176.300 0.044 0.000 0.869 37 R CA 1.080 57.216 56.100 0.060 0.000 1.325 37 R CB -1.590 28.736 30.300 0.043 0.000 2.015 37 R HN 0.233 nan 8.270 nan 0.000 0.489 38 Q N -0.748 119.085 119.800 0.055 0.000 2.378 38 Q HA 0.242 4.582 4.340 -0.000 0.000 0.216 38 Q C 1.334 177.357 176.000 0.038 0.000 0.892 38 Q CA 1.420 57.245 55.803 0.038 0.000 0.931 38 Q CB 1.642 30.398 28.738 0.031 0.000 1.086 38 Q HN 0.543 nan 8.270 nan 0.000 0.528 39 G N 0.720 109.550 108.800 0.050 0.000 2.834 39 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.217 39 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.217 39 G C -0.167 174.757 174.900 0.039 0.000 0.974 39 G CA -0.737 44.384 45.100 0.035 0.000 0.826 39 G HN 0.047 nan 8.290 nan 0.000 0.584 40 R N -0.009 120.535 120.500 0.072 0.000 2.670 40 R HA 0.755 5.095 4.340 -0.000 0.000 0.289 40 R C -0.763 175.532 176.300 -0.008 0.000 0.965 40 R CA -0.686 55.448 56.100 0.056 0.000 0.899 40 R CB 2.839 33.245 30.300 0.176 0.000 1.173 40 R HN 0.527 nan 8.270 nan 0.000 0.456 41 V N -1.598 118.257 119.914 -0.099 0.000 2.817 41 V HA 0.758 4.878 4.120 -0.000 0.000 0.303 41 V C -0.423 175.553 176.094 -0.197 0.000 1.151 41 V CA -1.007 61.205 62.300 -0.147 0.000 0.929 41 V CB 1.985 33.755 31.823 -0.087 0.000 1.030 41 V HN 0.870 nan 8.190 nan 0.000 0.427 42 G N 3.383 112.036 108.800 -0.246 0.000 2.660 42 G HA2 0.610 4.570 3.960 -0.000 0.000 0.305 42 G HA3 0.610 4.570 3.960 -0.000 0.000 0.305 42 G C -1.303 173.500 174.900 -0.162 0.000 1.329 42 G CA -0.651 44.315 45.100 -0.224 0.000 1.000 42 G HN 1.005 nan 8.290 nan 0.000 0.514 43 L N 3.467 124.600 121.223 -0.150 0.000 2.257 43 L HA 0.810 5.150 4.340 -0.000 0.000 0.290 43 L C 0.391 177.191 176.870 -0.117 0.000 1.044 43 L CA -0.540 54.221 54.840 -0.132 0.000 0.810 43 L CB 0.974 42.927 42.059 -0.177 0.000 1.193 43 L HN 0.448 nan 8.230 nan 0.000 0.425 44 G N 3.994 112.781 108.800 -0.022 0.000 2.524 44 G HA2 0.554 4.514 3.960 -0.000 0.000 0.310 44 G HA3 0.554 4.514 3.960 -0.000 0.000 0.310 44 G C -1.991 173.028 174.900 0.198 0.000 1.279 44 G CA -0.398 44.740 45.100 0.063 0.000 0.974 44 G HN 0.411 nan 8.290 nan 0.000 0.484 45 F N 1.729 121.682 119.950 0.005 0.000 2.536 45 F HA 0.783 5.310 4.527 -0.000 0.000 0.322 45 F C 0.003 175.789 175.800 -0.022 0.000 1.144 45 F CA -1.320 56.708 58.000 0.047 0.000 0.924 45 F CB 1.901 40.980 39.000 0.132 0.000 1.181 45 F HN 0.744 nan 8.300 nan 0.000 0.438 46 G N 4.598 113.251 108.800 -0.244 0.000 2.659 46 G HA2 0.649 4.609 3.960 -0.000 0.000 0.296 46 G HA3 0.649 4.609 3.960 -0.000 0.000 0.296 46 G C -2.005 172.734 174.900 -0.268 0.000 1.369 46 G CA -1.036 43.866 45.100 -0.331 0.000 0.937 46 G HN 0.501 nan 8.290 nan 0.000 0.485 47 K N -0.478 119.783 120.400 -0.232 0.000 2.443 47 K HA 0.949 5.269 4.320 -0.000 0.000 0.251 47 K C -0.388 176.221 176.600 0.014 0.000 0.972 47 K CA -0.609 55.624 56.287 -0.090 0.000 0.833 47 K CB 2.525 34.940 32.500 -0.141 0.000 1.317 47 K HN 1.162 nan 8.250 nan 0.000 0.441 48 A N 0.362 123.231 122.820 0.082 0.000 2.586 48 A HA 0.525 4.845 4.320 -0.000 0.000 0.291 48 A C -2.563 175.117 177.584 0.160 0.000 1.062 48 A CA -1.276 50.817 52.037 0.094 0.000 0.666 48 A CB 0.631 19.673 19.000 0.071 0.000 1.281 48 A HN 0.470 nan 8.150 nan 0.000 0.421 49 P HA 0.036 nan 4.420 nan 0.000 0.245 49 P C -0.191 177.240 177.300 0.219 0.000 1.203 49 P CA 1.730 64.946 63.100 0.193 0.000 0.754 49 P CB 0.163 31.934 31.700 0.118 0.000 0.896 50 E N -3.328 116.952 120.200 0.133 0.000 2.396 50 E HA 0.122 4.472 4.350 -0.000 0.000 0.280 50 E C 0.688 177.112 176.600 -0.293 0.000 1.065 50 E CA -0.468 55.833 56.400 -0.164 0.000 0.831 50 E CB 0.402 30.028 29.700 -0.122 0.000 1.272 50 E HN -0.358 nan 8.360 nan 0.000 0.443 51 V N 1.688 121.228 119.914 -0.624 0.000 2.223 51 V HA -0.094 4.026 4.120 -0.000 0.000 0.244 51 V C -1.209 174.793 176.094 -0.154 0.000 1.045 51 V CA 1.952 64.025 62.300 -0.378 0.000 1.000 51 V CB -1.640 29.943 31.823 -0.401 0.000 0.635 51 V HN 0.611 nan 8.190 nan 0.000 0.445 52 P HA -0.212 nan 4.420 nan 0.000 0.210 52 P C 1.820 179.098 177.300 -0.035 0.000 1.151 52 P CA 1.724 64.781 63.100 -0.072 0.000 0.949 52 P CB -0.264 31.392 31.700 -0.073 0.000 0.786 53 L N -0.634 120.568 121.223 -0.033 0.000 1.965 53 L HA -0.282 4.058 4.340 -0.000 0.000 0.226 53 L C 2.629 179.516 176.870 0.028 0.000 1.083 53 L CA 2.754 57.591 54.840 -0.005 0.000 0.790 53 L CB -2.103 39.955 42.059 -0.001 0.000 0.898 53 L HN -0.040 nan 8.230 nan 0.000 0.439 54 A N -0.541 122.302 122.820 0.038 0.000 1.929 54 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 54 A C 2.375 180.016 177.584 0.094 0.000 1.211 54 A CA 2.782 54.865 52.037 0.076 0.000 0.657 54 A CB -1.345 17.712 19.000 0.096 0.000 0.827 54 A HN 0.265 nan 8.150 nan 0.000 0.462 55 V N 0.138 120.094 119.914 0.069 0.000 2.237 55 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 55 V C 2.786 178.933 176.094 0.088 0.000 1.046 55 V CA 2.290 64.638 62.300 0.081 0.000 1.007 55 V CB -0.894 30.956 31.823 0.046 0.000 0.638 55 V HN 0.757 nan 8.190 nan 0.000 0.445 56 Q N 1.149 120.986 119.800 0.061 0.000 1.975 56 Q HA -0.291 4.049 4.340 -0.000 0.000 0.205 56 Q C 2.371 178.428 176.000 0.095 0.000 0.990 56 Q CA 2.537 58.376 55.803 0.060 0.000 0.845 56 Q CB -0.509 28.243 28.738 0.022 0.000 0.913 56 Q HN 0.635 nan 8.270 nan 0.000 0.420 57 K N -0.220 120.234 120.400 0.089 0.000 2.127 57 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 57 K C 1.954 178.743 176.600 0.315 0.000 1.050 57 K CA 1.885 58.257 56.287 0.141 0.000 0.929 57 K CB -0.312 32.289 32.500 0.168 0.000 0.715 57 K HN 0.308 nan 8.250 nan 0.000 0.457 58 A N 0.321 123.309 122.820 0.279 0.000 1.877 58 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 58 A C 2.397 180.130 177.584 0.248 0.000 1.186 58 A CA 1.884 54.107 52.037 0.309 0.000 0.620 58 A CB -1.240 17.898 19.000 0.230 0.000 0.822 58 A HN 0.566 nan 8.150 nan 0.000 0.443 59 G N -1.444 107.456 108.800 0.167 0.000 2.440 59 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 59 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 59 G C 1.501 176.453 174.900 0.086 0.000 1.154 59 G CA 1.363 46.525 45.100 0.103 0.000 0.767 59 G HN 0.602 nan 8.290 nan 0.000 0.552 60 Y N 1.001 121.285 120.300 -0.026 0.000 2.030 60 Y HA -0.275 4.275 4.550 -0.000 0.000 0.274 60 Y C 2.573 178.409 175.900 -0.106 0.000 1.153 60 Y CA 1.745 59.772 58.100 -0.121 0.000 1.115 60 Y CB -0.860 37.442 38.460 -0.263 0.000 0.969 60 Y HN 0.255 nan 8.280 nan 0.000 0.488 61 Y N 0.274 120.469 120.300 -0.175 0.000 2.446 61 Y HA -0.215 4.335 4.550 -0.000 0.000 0.287 61 Y C 2.546 178.315 175.900 -0.218 0.000 1.159 61 Y CA 1.026 58.972 58.100 -0.257 0.000 1.297 61 Y CB -1.061 37.375 38.460 -0.040 0.000 0.974 61 Y HN 0.337 nan 8.280 nan 0.000 0.557 62 A N 0.431 123.236 122.820 -0.024 0.000 1.855 62 A HA -0.129 4.191 4.320 -0.000 0.000 0.213 62 A C 2.229 179.709 177.584 -0.174 0.000 1.195 62 A CA 1.098 53.087 52.037 -0.079 0.000 0.610 62 A CB -0.465 18.503 19.000 -0.053 0.000 0.837 62 A HN 0.383 nan 8.150 nan 0.000 0.444 63 R N -0.927 119.450 120.500 -0.205 0.000 2.249 63 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 63 R C 1.954 178.118 176.300 -0.228 0.000 1.121 63 R CA 1.382 57.342 56.100 -0.234 0.000 0.997 63 R CB -0.221 29.984 30.300 -0.158 0.000 0.867 63 R HN 0.301 nan 8.270 nan 0.000 0.465 64 R N 0.687 121.026 120.500 -0.269 0.000 2.313 64 R HA 0.038 4.378 4.340 -0.000 0.000 0.199 64 R C -0.344 175.868 176.300 -0.147 0.000 0.958 64 R CA 0.419 56.381 56.100 -0.230 0.000 1.047 64 R CB 0.133 30.250 30.300 -0.304 0.000 0.955 64 R HN 0.032 nan 8.270 nan 0.000 0.481 65 N N -0.071 118.539 118.700 -0.149 0.000 2.675 65 N HA 0.222 4.962 4.740 -0.000 0.000 0.254 65 N C -1.483 173.937 175.510 -0.149 0.000 1.224 65 N CA -0.246 52.726 53.050 -0.131 0.000 0.777 65 N CB 0.482 38.893 38.487 -0.128 0.000 1.256 65 N HN -0.103 nan 8.380 nan 0.000 0.531 66 M N 1.105 120.620 119.600 -0.140 0.000 2.602 66 M HA 0.590 5.070 4.480 -0.000 0.000 0.312 66 M C -1.008 175.232 176.300 -0.100 0.000 1.181 66 M CA -1.250 53.960 55.300 -0.149 0.000 0.910 66 M CB 2.429 34.913 32.600 -0.195 0.000 1.723 66 M HN 0.075 nan 8.290 nan 0.000 0.459 67 V N 1.684 121.545 119.914 -0.088 0.000 2.925 67 V HA 0.459 4.579 4.120 -0.000 0.000 0.311 67 V C -1.349 174.724 176.094 -0.036 0.000 1.104 67 V CA -0.609 61.656 62.300 -0.058 0.000 0.954 67 V CB 2.467 34.252 31.823 -0.063 0.000 1.022 67 V HN 0.918 nan 8.190 nan 0.000 0.427 68 E N 4.928 125.117 120.200 -0.019 0.000 2.299 68 E HA 0.402 4.752 4.350 -0.000 0.000 0.272 68 E C -0.849 175.747 176.600 -0.006 0.000 1.043 68 E CA -0.224 56.174 56.400 -0.004 0.000 0.895 68 E CB 1.182 30.884 29.700 0.003 0.000 1.011 68 E HN 0.376 nan 8.360 nan 0.000 0.432 69 V N 5.848 125.761 119.914 -0.002 0.000 2.364 69 V HA 0.209 4.329 4.120 -0.000 0.000 0.272 69 V C -1.852 174.243 176.094 0.002 0.000 1.036 69 V CA -1.904 60.392 62.300 -0.006 0.000 0.880 69 V CB 1.326 33.143 31.823 -0.010 0.000 0.991 69 V HN 0.728 nan 8.190 nan 0.000 0.460 70 P HA 0.076 nan 4.420 nan 0.000 0.271 70 P C 0.080 177.386 177.300 0.011 0.000 1.601 70 P CA 0.118 63.228 63.100 0.016 0.000 0.856 70 P CB -0.331 31.389 31.700 0.034 0.000 1.820 71 L N 0.607 121.833 121.223 0.006 0.000 2.742 71 L HA -0.067 4.273 4.340 -0.000 0.000 0.275 71 L C 1.127 178.002 176.870 0.009 0.000 1.141 71 L CA 0.679 55.521 54.840 0.004 0.000 0.987 71 L CB -0.377 41.685 42.059 0.005 0.000 1.319 71 L HN 0.118 nan 8.230 nan 0.000 0.478 72 Q N 5.025 124.830 119.800 0.010 0.000 3.035 72 Q HA 0.167 4.507 4.340 -0.000 0.000 0.354 72 Q C -0.161 175.844 176.000 0.009 0.000 1.247 72 Q CA -0.077 55.733 55.803 0.013 0.000 1.068 72 Q CB 0.094 28.844 28.738 0.021 0.000 1.424 72 Q HN 0.697 nan 8.270 nan 0.000 0.486 73 N N -0.105 118.600 118.700 0.007 0.000 3.769 73 N HA -0.122 4.618 4.740 -0.000 0.000 0.256 73 N C 0.083 175.594 175.510 0.003 0.000 1.114 73 N CA -0.051 53.002 53.050 0.005 0.000 0.699 73 N CB -0.758 37.733 38.487 0.006 0.000 1.270 73 N HN 0.700 nan 8.380 nan 0.000 0.593 74 G N 0.167 108.968 108.800 0.003 0.000 2.305 74 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.287 74 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.287 74 G C 0.137 175.035 174.900 -0.002 0.000 1.036 74 G CA 1.774 46.875 45.100 0.001 0.000 0.887 74 G HN 0.759 nan 8.290 nan 0.000 0.505 75 T N -1.757 112.795 114.554 -0.004 0.000 2.606 75 T HA 0.730 5.080 4.350 -0.000 0.000 0.232 75 T C -0.863 173.826 174.700 -0.018 0.000 0.853 75 T CA 0.315 62.409 62.100 -0.010 0.000 1.301 75 T CB 0.953 69.817 68.868 -0.006 0.000 1.633 75 T HN 1.052 nan 8.240 nan 0.000 0.448 76 I N 2.102 122.657 120.570 -0.024 0.000 2.722 76 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 76 I C -1.876 174.224 176.117 -0.029 0.000 1.267 76 I CA -2.668 58.605 61.300 -0.046 0.000 1.036 76 I CB 2.701 40.648 38.000 -0.089 0.000 1.281 76 I HN 0.428 nan 8.210 nan 0.000 0.423 77 P HA -0.178 nan 4.420 nan 0.000 0.211 77 P C -0.108 177.275 177.300 0.138 0.000 1.181 77 P CA 1.654 64.814 63.100 0.100 0.000 0.929 77 P CB -0.105 31.728 31.700 0.221 0.000 0.789 78 H N -1.398 117.672 119.070 0.001 0.000 2.995 78 H HA 0.606 5.162 4.556 -0.000 0.000 0.305 78 H C -0.449 174.880 175.328 0.002 0.000 1.510 78 H CA -0.972 55.077 56.048 0.002 0.000 1.376 78 H CB 0.319 30.082 29.762 0.002 0.000 1.918 78 H HN -0.055 nan 8.280 nan 0.000 0.709 79 E N 0.873 121.092 120.200 0.033 0.000 2.214 79 E HA 0.562 4.912 4.350 -0.000 0.000 0.274 79 E C 0.023 176.617 176.600 -0.010 0.000 0.977 79 E CA -0.798 55.582 56.400 -0.033 0.000 0.827 79 E CB 1.915 31.624 29.700 0.015 0.000 1.130 79 E HN 0.651 nan 8.360 nan 0.000 0.394 80 I N -2.872 117.669 120.570 -0.049 0.000 2.994 80 I HA 0.613 4.783 4.170 -0.000 0.000 0.306 80 I C -1.154 174.965 176.117 0.002 0.000 1.195 80 I CA -1.130 60.168 61.300 -0.003 0.000 1.001 80 I CB 2.579 40.558 38.000 -0.035 0.000 1.244 80 I HN 0.323 nan 8.210 nan 0.000 0.437 81 E N 3.265 123.479 120.200 0.023 0.000 2.216 81 E HA 0.588 4.938 4.350 -0.000 0.000 0.260 81 E C -1.513 175.106 176.600 0.033 0.000 0.880 81 E CA -0.820 55.594 56.400 0.024 0.000 0.765 81 E CB 3.044 32.760 29.700 0.026 0.000 1.174 81 E HN 0.417 nan 8.360 nan 0.000 0.417 82 V N 3.441 123.375 119.914 0.034 0.000 2.444 82 V HA 0.209 4.329 4.120 -0.000 0.000 0.294 82 V C -0.406 175.734 176.094 0.077 0.000 1.022 82 V CA -0.699 61.631 62.300 0.051 0.000 0.850 82 V CB 1.672 33.517 31.823 0.037 0.000 0.992 82 V HN 0.631 nan 8.190 nan 0.000 0.426 83 E N 4.328 124.584 120.200 0.092 0.000 2.175 83 E HA 0.430 4.780 4.350 -0.000 0.000 0.278 83 E C -1.319 175.400 176.600 0.199 0.000 0.969 83 E CA -0.483 55.981 56.400 0.108 0.000 0.796 83 E CB 2.105 31.842 29.700 0.062 0.000 1.104 83 E HN 0.510 nan 8.360 nan 0.000 0.395 84 F N 2.946 122.901 119.950 0.008 0.000 2.809 84 F HA 0.404 4.931 4.527 0.000 0.000 0.369 84 F C 0.467 176.263 175.800 -0.007 0.000 1.225 84 F CA 0.174 58.180 58.000 0.011 0.000 1.201 84 F CB 0.342 39.359 39.000 0.029 0.000 1.527 84 F HN 0.712 nan 8.300 nan 0.000 0.565 85 G N 3.084 111.691 108.800 -0.322 0.000 2.596 85 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.258 85 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.258 85 G C 0.703 175.517 174.900 -0.143 0.000 1.207 85 G CA 0.098 45.008 45.100 -0.317 0.000 0.954 85 G HN 1.351 nan 8.290 nan 0.000 0.551 86 A N -0.224 122.525 122.820 -0.119 0.000 2.348 86 A HA 0.664 4.984 4.320 -0.000 0.000 0.224 86 A C 1.106 178.673 177.584 -0.028 0.000 1.227 86 A CA 1.599 53.598 52.037 -0.062 0.000 0.885 86 A CB 0.058 19.021 19.000 -0.062 0.000 0.933 86 A HN 1.464 nan 8.150 nan 0.000 0.506 87 S N 0.859 116.552 115.700 -0.012 0.000 2.438 87 S HA 0.466 4.936 4.470 -0.000 0.000 0.293 87 S C -0.237 174.405 174.600 0.069 0.000 1.141 87 S CA -0.542 57.681 58.200 0.039 0.000 1.080 87 S CB 1.301 64.551 63.200 0.083 0.000 0.978 87 S HN 0.506 nan 8.310 nan 0.000 0.479 88 K N 2.771 123.200 120.400 0.048 0.000 2.295 88 K HA 0.774 5.094 4.320 -0.000 0.000 0.239 88 K C -1.381 175.243 176.600 0.041 0.000 0.991 88 K CA -0.901 55.415 56.287 0.049 0.000 0.845 88 K CB 1.436 33.955 32.500 0.030 0.000 1.197 88 K HN 0.665 nan 8.250 nan 0.000 0.441 89 I N 2.333 122.924 120.570 0.036 0.000 2.743 89 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 89 I C -1.577 174.549 176.117 0.013 0.000 1.343 89 I CA -0.884 60.429 61.300 0.022 0.000 1.038 89 I CB 2.022 40.035 38.000 0.021 0.000 1.311 89 I HN 0.485 nan 8.210 nan 0.000 0.426 90 V N 4.769 124.686 119.914 0.006 0.000 2.715 90 V HA 0.743 4.863 4.120 -0.000 0.000 0.310 90 V C -1.411 174.677 176.094 -0.011 0.000 1.054 90 V CA -0.683 61.617 62.300 0.000 0.000 0.928 90 V CB 1.824 33.648 31.823 0.003 0.000 1.007 90 V HN 0.521 nan 8.190 nan 0.000 0.437 91 L N 3.289 124.499 121.223 -0.021 0.000 2.404 91 L HA 0.633 4.973 4.340 -0.000 0.000 0.272 91 L C -0.331 176.517 176.870 -0.036 0.000 0.980 91 L CA -0.443 54.376 54.840 -0.035 0.000 0.836 91 L CB 1.619 43.643 42.059 -0.059 0.000 1.238 91 L HN 0.916 nan 8.230 nan 0.000 0.408 92 K N 5.785 126.169 120.400 -0.025 0.000 2.535 92 K HA 0.560 4.880 4.320 -0.000 0.000 0.253 92 K C -2.611 173.978 176.600 -0.018 0.000 0.953 92 K CA -1.629 54.647 56.287 -0.018 0.000 0.863 92 K CB 2.001 34.498 32.500 -0.006 0.000 1.111 92 K HN 0.236 nan 8.250 nan 0.000 0.431 93 P HA 0.086 nan 4.420 nan 0.000 0.269 93 P C -1.073 176.224 177.300 -0.005 0.000 1.215 93 P CA -0.140 62.951 63.100 -0.015 0.000 0.780 93 P CB 1.422 33.114 31.700 -0.013 0.000 0.898 94 A N 1.175 123.993 122.820 -0.004 0.000 2.552 94 A HA 0.749 5.069 4.320 -0.000 0.000 0.288 94 A C -0.779 176.806 177.584 0.001 0.000 1.193 94 A CA -0.608 51.429 52.037 -0.000 0.000 0.713 94 A CB 0.950 19.949 19.000 -0.001 0.000 1.305 94 A HN 0.557 nan 8.150 nan 0.000 0.424 95 A N 0.362 123.184 122.820 0.002 0.000 2.322 95 A HA 0.683 5.003 4.320 -0.000 0.000 0.269 95 A C -2.518 175.067 177.584 0.002 0.000 1.094 95 A CA -1.335 50.703 52.037 0.003 0.000 0.807 95 A CB -0.665 18.337 19.000 0.003 0.000 1.047 95 A HN 0.486 nan 8.150 nan 0.000 0.487 96 P HA 0.278 nan 4.420 nan 0.000 0.266 96 P C 0.722 178.023 177.300 0.002 0.000 1.193 96 P CA 1.969 65.070 63.100 0.002 0.000 0.770 96 P CB 0.508 32.209 31.700 0.002 0.000 0.836 97 G N 0.989 109.790 108.800 0.001 0.000 2.207 97 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 97 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 97 G C 0.656 175.557 174.900 0.001 0.000 1.053 97 G CA 0.274 45.375 45.100 0.001 0.000 0.764 97 G HN 0.508 nan 8.290 nan 0.000 0.495 98 T N -1.072 113.482 114.554 0.001 0.000 3.114 98 T HA 0.571 4.921 4.350 -0.000 0.000 0.240 98 T C 1.551 176.251 174.700 0.000 0.000 0.983 98 T CA 2.064 64.164 62.100 0.000 0.000 1.151 98 T CB 0.215 69.083 68.868 -0.000 0.000 0.974 98 T HN 2.218 nan 8.240 nan 0.000 0.442 99 G N 0.517 109.317 108.800 -0.000 0.000 2.549 99 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.404 99 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.404 99 G C -0.896 174.003 174.900 -0.001 0.000 1.292 99 G CA -0.485 44.615 45.100 0.000 0.000 0.935 99 G HN 0.484 nan 8.290 nan 0.000 0.512 100 V N 1.954 121.868 119.914 -0.001 0.000 2.225 100 V HA 0.356 4.476 4.120 -0.000 0.000 0.264 100 V C 0.943 177.035 176.094 -0.002 0.000 1.067 100 V CA -0.482 61.817 62.300 -0.003 0.000 0.903 100 V CB 0.770 32.591 31.823 -0.002 0.000 1.136 100 V HN 1.021 nan 8.190 nan 0.000 0.456 101 I N 1.482 122.050 120.570 -0.002 0.000 2.460 101 I HA 0.723 4.893 4.170 -0.000 0.000 0.297 101 I C 0.178 176.294 176.117 -0.003 0.000 1.139 101 I CA 0.661 61.960 61.300 -0.002 0.000 1.340 101 I CB -0.484 37.515 38.000 -0.001 0.000 1.444 101 I HN 0.460 nan 8.210 nan 0.000 0.557 102 A N 4.436 127.255 122.820 -0.002 0.000 2.588 102 A HA 0.850 5.170 4.320 -0.000 0.000 0.290 102 A C 0.074 177.657 177.584 -0.001 0.000 1.136 102 A CA -0.272 51.764 52.037 -0.002 0.000 0.681 102 A CB 0.778 19.775 19.000 -0.005 0.000 1.282 102 A HN 0.841 nan 8.150 nan 0.000 0.421 103 G N -1.022 107.778 108.800 -0.000 0.000 2.606 103 G HA2 0.540 4.500 3.960 -0.000 0.000 0.252 103 G HA3 0.540 4.500 3.960 -0.000 0.000 0.252 103 G C 1.026 175.926 174.900 0.001 0.000 1.206 103 G CA 0.287 45.388 45.100 0.001 0.000 0.861 103 G HN 1.836 nan 8.290 nan 0.000 0.561 104 A N 0.419 123.240 122.820 0.002 0.000 2.272 104 A HA 0.152 4.472 4.320 -0.000 0.000 0.213 104 A C 1.863 179.448 177.584 0.002 0.000 1.183 104 A CA 1.413 53.452 52.037 0.003 0.000 0.719 104 A CB -0.118 18.885 19.000 0.006 0.000 0.771 104 A HN 0.482 nan 8.150 nan 0.000 0.484 105 V N -0.030 119.884 119.914 0.000 0.000 2.950 105 V HA 0.039 4.159 4.120 -0.000 0.000 0.231 105 V C -0.922 175.169 176.094 -0.006 0.000 1.205 105 V CA 0.985 63.284 62.300 -0.002 0.000 1.239 105 V CB 0.111 31.932 31.823 -0.003 0.000 1.050 105 V HN 0.323 nan 8.190 nan 0.000 0.498 106 P HA -0.188 nan 4.420 nan 0.000 0.226 106 P C 1.322 178.615 177.300 -0.011 0.000 1.146 106 P CA 1.403 64.497 63.100 -0.010 0.000 0.773 106 P CB 0.090 31.786 31.700 -0.007 0.000 0.772 107 R N 0.593 121.089 120.500 -0.007 0.000 2.046 107 R HA 0.087 4.427 4.340 -0.000 0.000 0.223 107 R C 2.365 178.662 176.300 -0.005 0.000 1.179 107 R CA 1.159 57.256 56.100 -0.005 0.000 0.952 107 R CB -1.062 29.237 30.300 -0.002 0.000 0.843 107 R HN -0.046 nan 8.270 nan 0.000 0.439 108 A N 1.102 123.921 122.820 -0.002 0.000 2.117 108 A HA -0.202 4.118 4.320 -0.000 0.000 0.224 108 A C 1.985 179.566 177.584 -0.004 0.000 1.167 108 A CA 1.712 53.750 52.037 0.001 0.000 0.664 108 A CB -0.601 18.401 19.000 0.004 0.000 0.811 108 A HN 0.471 nan 8.150 nan 0.000 0.470 109 I N -1.409 119.153 120.570 -0.012 0.000 2.522 109 I HA -0.071 4.099 4.170 -0.000 0.000 0.240 109 I C 2.102 178.207 176.117 -0.020 0.000 1.078 109 I CA 0.461 61.747 61.300 -0.023 0.000 1.422 109 I CB -0.354 37.625 38.000 -0.035 0.000 1.188 109 I HN 0.204 nan 8.210 nan 0.000 0.442 110 L N 0.894 122.106 121.223 -0.019 0.000 2.263 110 L HA -0.250 4.090 4.340 -0.000 0.000 0.216 110 L C 2.435 179.300 176.870 -0.007 0.000 1.111 110 L CA 1.343 56.173 54.840 -0.017 0.000 0.773 110 L CB -0.604 41.444 42.059 -0.018 0.000 0.906 110 L HN 0.409 nan 8.230 nan 0.000 0.439 111 E N 0.741 120.939 120.200 -0.003 0.000 2.028 111 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 111 E C 2.306 178.913 176.600 0.012 0.000 0.988 111 E CA 0.907 57.310 56.400 0.005 0.000 0.799 111 E CB 0.043 29.748 29.700 0.007 0.000 0.755 111 E HN 0.446 nan 8.360 nan 0.000 0.447 112 L N 0.360 121.591 121.223 0.013 0.000 2.275 112 L HA -0.042 4.298 4.340 -0.000 0.000 0.215 112 L C 2.494 179.381 176.870 0.028 0.000 1.119 112 L CA 0.715 55.571 54.840 0.028 0.000 0.790 112 L CB -0.513 41.560 42.059 0.023 0.000 0.919 112 L HN 0.220 nan 8.230 nan 0.000 0.443 113 A N 0.147 122.972 122.820 0.008 0.000 2.015 113 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 113 A C 1.579 179.173 177.584 0.016 0.000 1.163 113 A CA 1.062 53.102 52.037 0.005 0.000 0.646 113 A CB -0.430 18.562 19.000 -0.012 0.000 0.806 113 A HN 0.525 nan 8.150 nan 0.000 0.448 114 G N -1.208 107.601 108.800 0.016 0.000 2.600 114 G HA2 0.019 3.979 3.960 -0.000 0.000 0.251 114 G HA3 0.019 3.979 3.960 -0.000 0.000 0.251 114 G C -0.306 174.599 174.900 0.007 0.000 1.142 114 G CA -0.087 45.022 45.100 0.016 0.000 0.994 114 G HN 0.915 nan 8.290 nan 0.000 0.511 115 V N -0.503 119.413 119.914 0.003 0.000 3.019 115 V HA 0.891 5.011 4.120 -0.000 0.000 0.317 115 V C 0.921 177.015 176.094 -0.001 0.000 1.094 115 V CA 0.214 62.513 62.300 -0.002 0.000 1.000 115 V CB 1.917 33.735 31.823 -0.008 0.000 1.060 115 V HN 0.381 nan 8.190 nan 0.000 0.443 116 T N -0.902 113.651 114.554 -0.002 0.000 3.177 116 T HA 0.173 4.523 4.350 -0.000 0.000 0.262 116 T C -0.301 174.398 174.700 -0.002 0.000 0.959 116 T CA 0.172 62.271 62.100 -0.001 0.000 0.996 116 T CB 0.401 69.269 68.868 0.001 0.000 1.185 116 T HN 0.705 nan 8.240 nan 0.000 0.486 117 D N 1.398 121.796 120.400 -0.003 0.000 2.446 117 D HA 0.553 5.193 4.640 -0.000 0.000 0.251 117 D C -1.355 174.940 176.300 -0.007 0.000 1.137 117 D CA -0.204 53.794 54.000 -0.004 0.000 0.890 117 D CB 2.053 42.852 40.800 -0.002 0.000 1.071 117 D HN 0.188 nan 8.370 nan 0.000 0.528 118 I N 1.699 122.264 120.570 -0.008 0.000 2.644 118 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 118 I C -1.855 174.256 176.117 -0.010 0.000 1.180 118 I CA -0.537 60.756 61.300 -0.013 0.000 1.040 118 I CB 1.906 39.895 38.000 -0.018 0.000 1.255 118 I HN 0.174 nan 8.210 nan 0.000 0.422 119 L N 6.973 128.190 121.223 -0.010 0.000 2.292 119 L HA 0.704 5.044 4.340 -0.000 0.000 0.284 119 L C 0.359 177.223 176.870 -0.010 0.000 1.065 119 L CA -0.211 54.624 54.840 -0.008 0.000 0.806 119 L CB 1.416 43.472 42.059 -0.005 0.000 1.175 119 L HN 0.784 nan 8.230 nan 0.000 0.431 120 T N -0.259 114.291 114.554 -0.007 0.000 2.858 120 T HA 0.845 5.195 4.350 -0.000 0.000 0.285 120 T C -0.811 173.887 174.700 -0.003 0.000 1.052 120 T CA -0.921 61.174 62.100 -0.007 0.000 1.009 120 T CB 2.402 71.265 68.868 -0.008 0.000 1.241 120 T HN 0.360 nan 8.240 nan 0.000 0.542 121 K N 0.289 120.688 120.400 -0.001 0.000 2.594 121 K HA 0.270 4.590 4.320 -0.000 0.000 0.262 121 K C -1.935 174.668 176.600 0.005 0.000 0.954 121 K CA -0.161 56.127 56.287 0.002 0.000 0.917 121 K CB 1.311 33.812 32.500 0.002 0.000 1.343 121 K HN 0.823 nan 8.250 nan 0.000 0.428 122 E N 4.671 124.874 120.200 0.006 0.000 2.156 122 E HA 0.470 4.820 4.350 -0.000 0.000 0.279 122 E C -0.304 176.301 176.600 0.009 0.000 0.965 122 E CA -0.785 55.620 56.400 0.009 0.000 0.789 122 E CB 1.409 31.115 29.700 0.009 0.000 1.098 122 E HN 0.358 nan 8.360 nan 0.000 0.397 123 L N 1.468 122.698 121.223 0.011 0.000 2.286 123 L HA 0.637 4.977 4.340 -0.000 0.000 0.265 123 L C 0.962 177.837 176.870 0.008 0.000 1.012 123 L CA -0.679 54.166 54.840 0.008 0.000 0.818 123 L CB 1.494 43.558 42.059 0.009 0.000 1.337 123 L HN 0.874 nan 8.230 nan 0.000 0.438 124 G N 0.779 109.580 108.800 0.003 0.000 2.547 124 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.271 124 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.271 124 G C 0.010 174.907 174.900 -0.004 0.000 1.209 124 G CA 0.107 45.206 45.100 -0.002 0.000 0.959 124 G HN 0.742 nan 8.290 nan 0.000 0.563 125 S N 0.373 116.068 115.700 -0.009 0.000 2.443 125 S HA 0.352 4.822 4.470 -0.000 0.000 0.284 125 S C 1.423 176.021 174.600 -0.003 0.000 1.206 125 S CA 0.387 58.580 58.200 -0.012 0.000 1.074 125 S CB 0.189 63.374 63.200 -0.025 0.000 0.963 125 S HN 0.586 nan 8.310 nan 0.000 0.501 126 R N 3.447 123.945 120.500 -0.004 0.000 2.391 126 R HA 0.085 4.425 4.340 -0.000 0.000 0.225 126 R C 0.409 176.706 176.300 -0.005 0.000 1.079 126 R CA -0.190 55.909 56.100 -0.001 0.000 1.147 126 R CB -0.328 29.971 30.300 -0.002 0.000 1.103 126 R HN 0.543 nan 8.270 nan 0.000 0.499 127 N N 1.706 120.399 118.700 -0.011 0.000 2.440 127 N HA -0.028 4.712 4.740 -0.000 0.000 0.265 127 N C -1.837 173.660 175.510 -0.022 0.000 1.239 127 N CA -1.545 51.492 53.050 -0.022 0.000 0.909 127 N CB 1.194 39.659 38.487 -0.036 0.000 1.066 127 N HN -0.121 nan 8.380 nan 0.000 0.474 128 P HA -0.194 nan 4.420 nan 0.000 0.208 128 P C 1.617 178.888 177.300 -0.047 0.000 1.180 128 P CA 1.527 64.605 63.100 -0.037 0.000 0.935 128 P CB 0.123 31.792 31.700 -0.051 0.000 0.785 129 I N -1.290 119.209 120.570 -0.118 0.000 2.121 129 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 129 I C 1.946 178.013 176.117 -0.084 0.000 1.047 129 I CA 2.051 63.244 61.300 -0.178 0.000 1.308 129 I CB -0.995 36.797 38.000 -0.346 0.000 1.015 129 I HN 0.027 nan 8.210 nan 0.000 0.410 130 N N 0.289 118.964 118.700 -0.041 0.000 2.309 130 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 130 N C 1.665 177.305 175.510 0.217 0.000 1.018 130 N CA 0.905 54.039 53.050 0.139 0.000 0.876 130 N CB -0.026 38.502 38.487 0.068 0.000 0.972 130 N HN 0.254 nan 8.380 nan 0.000 0.434 131 I N 0.329 120.959 120.570 0.099 0.000 2.406 131 I HA -0.030 4.140 4.170 -0.000 0.000 0.249 131 I C 2.093 178.246 176.117 0.060 0.000 1.122 131 I CA 0.505 61.852 61.300 0.079 0.000 1.431 131 I CB -1.343 36.679 38.000 0.036 0.000 1.087 131 I HN 0.032 nan 8.210 nan 0.000 0.424 132 A N 0.659 123.517 122.820 0.064 0.000 1.841 132 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 132 A C 2.231 179.831 177.584 0.027 0.000 1.199 132 A CA 1.619 53.683 52.037 0.045 0.000 0.621 132 A CB -1.279 17.758 19.000 0.063 0.000 0.835 132 A HN 0.322 nan 8.150 nan 0.000 0.445 133 Y N -0.019 120.166 120.300 -0.192 0.000 2.102 133 Y HA -0.238 4.312 4.550 0.000 0.000 0.280 133 Y C 3.029 178.641 175.900 -0.479 0.000 1.178 133 Y CA 1.013 58.881 58.100 -0.386 0.000 1.146 133 Y CB -1.046 37.057 38.460 -0.595 0.000 0.968 133 Y HN 0.347 nan 8.280 nan 0.000 0.504 134 A N -0.717 121.997 122.820 -0.177 0.000 1.908 134 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 134 A C 2.351 179.896 177.584 -0.065 0.000 1.181 134 A CA 2.422 54.410 52.037 -0.082 0.000 0.627 134 A CB -1.341 17.739 19.000 0.135 0.000 0.818 134 A HN 0.461 nan 8.150 nan 0.000 0.445 135 T N 0.174 114.699 114.554 -0.047 0.000 2.699 135 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 135 T C 1.967 176.620 174.700 -0.080 0.000 1.036 135 T CA 1.766 63.837 62.100 -0.049 0.000 1.147 135 T CB -0.318 68.525 68.868 -0.042 0.000 0.862 135 T HN 0.323 nan 8.240 nan 0.000 0.446 136 M N 1.281 120.807 119.600 -0.123 0.000 2.443 136 M HA -0.064 4.416 4.480 -0.000 0.000 0.267 136 M C 2.225 178.457 176.300 -0.114 0.000 1.069 136 M CA 1.486 56.701 55.300 -0.141 0.000 1.085 136 M CB -1.488 30.982 32.600 -0.216 0.000 1.243 136 M HN 0.099 nan 8.290 nan 0.000 0.464 137 E N 0.210 120.329 120.200 -0.134 0.000 2.413 137 E HA -0.176 4.174 4.350 -0.000 0.000 0.206 137 E C 1.788 178.363 176.600 -0.042 0.000 1.047 137 E CA 1.250 57.600 56.400 -0.083 0.000 0.859 137 E CB -0.392 29.259 29.700 -0.082 0.000 0.771 137 E HN 0.543 nan 8.360 nan 0.000 0.527 138 A N 0.383 123.176 122.820 -0.046 0.000 1.843 138 A HA -0.026 4.293 4.320 -0.000 0.000 0.213 138 A C 2.336 179.895 177.584 -0.040 0.000 1.239 138 A CA 0.619 52.637 52.037 -0.032 0.000 0.606 138 A CB -0.689 18.290 19.000 -0.035 0.000 0.903 138 A HN 0.179 nan 8.150 nan 0.000 0.455 139 L N -0.612 120.579 121.223 -0.053 0.000 1.970 139 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 139 L C 2.704 179.553 176.870 -0.035 0.000 1.071 139 L CA 1.940 56.748 54.840 -0.052 0.000 0.751 139 L CB -0.625 41.401 42.059 -0.054 0.000 0.889 139 L HN 0.445 nan 8.230 nan 0.000 0.432 140 R N 0.427 120.902 120.500 -0.041 0.000 2.332 140 R HA -0.216 4.123 4.340 -0.000 0.000 0.239 140 R C 1.761 178.056 176.300 -0.009 0.000 1.160 140 R CA 1.310 57.391 56.100 -0.032 0.000 1.020 140 R CB -0.041 30.229 30.300 -0.051 0.000 0.859 140 R HN 0.455 nan 8.270 nan 0.000 0.478 141 Q N 0.174 119.975 119.800 0.001 0.000 2.175 141 Q HA 0.206 4.546 4.340 -0.000 0.000 0.225 141 Q C -0.938 175.110 176.000 0.079 0.000 0.837 141 Q CA -0.262 55.560 55.803 0.033 0.000 1.032 141 Q CB 0.530 29.288 28.738 0.033 0.000 1.137 141 Q HN 0.255 nan 8.270 nan 0.000 0.483 142 L N 2.321 123.582 121.223 0.063 0.000 2.260 142 L HA 0.408 4.748 4.340 -0.000 0.000 0.289 142 L C -0.235 176.748 176.870 0.190 0.000 1.057 142 L CA -0.500 54.418 54.840 0.129 0.000 0.811 142 L CB 0.627 42.685 42.059 -0.002 0.000 1.184 142 L HN 0.024 nan 8.230 nan 0.000 0.429 143 R N 1.564 122.258 120.500 0.323 0.000 2.474 143 R HA 0.418 4.758 4.340 -0.000 0.000 0.295 143 R C -0.013 176.355 176.300 0.114 0.000 0.980 143 R CA -0.611 55.560 56.100 0.117 0.000 0.934 143 R CB 1.538 31.833 30.300 -0.009 0.000 1.101 143 R HN 0.602 nan 8.270 nan 0.000 0.469 144 T N -1.210 113.380 114.554 0.060 0.000 2.909 144 T HA 0.154 4.504 4.350 -0.000 0.000 0.286 144 T C 1.233 175.942 174.700 0.015 0.000 1.002 144 T CA -0.805 61.325 62.100 0.051 0.000 1.074 144 T CB 1.461 70.352 68.868 0.038 0.000 0.984 144 T HN 0.341 nan 8.240 nan 0.000 0.495 145 K N 1.623 122.033 120.400 0.017 0.000 2.189 145 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 145 K C 1.982 178.579 176.600 -0.004 0.000 1.046 145 K CA 1.965 58.251 56.287 -0.001 0.000 0.928 145 K CB -1.128 31.377 32.500 0.008 0.000 0.720 145 K HN 0.834 nan 8.250 nan 0.000 0.458 146 A N 2.187 125.008 122.820 0.003 0.000 1.819 146 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 146 A C 1.525 179.107 177.584 -0.003 0.000 1.226 146 A CA 1.933 53.970 52.037 0.001 0.000 0.608 146 A CB -1.030 17.973 19.000 0.005 0.000 0.877 146 A HN 0.510 nan 8.150 nan 0.000 0.452 147 D N 0.008 120.408 120.400 0.000 0.000 2.417 147 D HA -0.084 4.556 4.640 -0.000 0.000 0.225 147 D C 1.404 177.698 176.300 -0.010 0.000 0.983 147 D CA 1.147 55.146 54.000 -0.002 0.000 0.949 147 D CB -0.704 40.098 40.800 0.003 0.000 0.879 147 D HN 0.185 nan 8.370 nan 0.000 0.520 148 V N 0.834 120.737 119.914 -0.018 0.000 2.278 148 V HA -0.152 3.967 4.120 -0.000 0.000 0.238 148 V C 2.457 178.537 176.094 -0.024 0.000 1.039 148 V CA 1.400 63.681 62.300 -0.032 0.000 1.017 148 V CB -0.457 31.335 31.823 -0.051 0.000 0.657 148 V HN 0.123 nan 8.190 nan 0.000 0.462 149 E N 0.191 120.380 120.200 -0.019 0.000 2.267 149 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 149 E C 2.277 178.871 176.600 -0.011 0.000 0.998 149 E CA 0.884 57.276 56.400 -0.015 0.000 0.830 149 E CB -0.235 29.458 29.700 -0.011 0.000 0.751 149 E HN 0.384 nan 8.360 nan 0.000 0.491 150 R N 1.327 121.821 120.500 -0.009 0.000 2.097 150 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 150 R C 2.399 178.695 176.300 -0.007 0.000 1.135 150 R CA 1.414 57.510 56.100 -0.006 0.000 0.934 150 R CB -0.512 29.786 30.300 -0.004 0.000 0.846 150 R HN 0.162 nan 8.270 nan 0.000 0.431 151 L N 0.709 121.926 121.223 -0.008 0.000 2.042 151 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 151 L C 1.783 178.648 176.870 -0.008 0.000 1.076 151 L CA 1.400 56.235 54.840 -0.008 0.000 0.749 151 L CB -0.331 41.722 42.059 -0.010 0.000 0.893 151 L HN 0.178 nan 8.230 nan 0.000 0.432 152 R N 0.671 121.165 120.500 -0.010 0.000 4.624 152 R HA 0.038 4.378 4.340 -0.000 0.000 0.214 152 R C 0.611 176.906 176.300 -0.007 0.000 2.026 152 R CA -0.182 55.913 56.100 -0.009 0.000 1.676 152 R CB -0.268 30.025 30.300 -0.012 0.000 1.291 152 R HN 0.195 nan 8.270 nan 0.000 0.739 153 K N 0.435 120.831 120.400 -0.006 0.000 2.410 153 K HA 0.043 4.363 4.320 -0.000 0.000 0.259 153 K C 1.052 177.650 176.600 -0.004 0.000 1.099 153 K CA 0.625 56.909 56.287 -0.004 0.000 0.844 153 K CB 0.191 32.689 32.500 -0.003 0.000 1.096 153 K HN 0.466 nan 8.250 nan 0.000 0.504 154 G N -0.498 108.300 108.800 -0.003 0.000 4.918 154 G HA2 0.426 4.386 3.960 -0.000 0.000 0.220 154 G HA3 0.426 4.386 3.960 -0.000 0.000 0.220 154 G C -0.457 174.442 174.900 -0.002 0.000 2.090 154 G CA 0.493 45.592 45.100 -0.002 0.000 0.632 154 G HN 0.705 nan 8.290 nan 0.000 0.234 155 E N 0.000 120.199 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440