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 1zmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG SVQAGGSLRL ScTASGYTIG PYCMGWFRQA PGGEREAVAA DATA SEQUENCE INMGGGITYY ADSVKGRFTI SRDNAKNTVT LQMNSLKPED TAMYYcAADS DATA SEQUENCE TIYASYYECG HGLSTGGYGY DSWGQGTQVT VSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.005 176.000 0.008 0.000 1.003 1 Q CA 0.000 nan 55.803 nan 0.000 1.022 1 Q CB 0.000 nan 28.738 nan 0.000 1.108 2 V N -0.624 119.297 119.914 0.010 0.000 2.611 2 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 2 V C 0.111 176.212 176.094 0.012 0.000 1.118 2 V CA -0.073 62.231 62.300 0.006 0.000 1.334 2 V CB -0.189 31.633 31.823 -0.001 0.000 1.555 2 V HN 0.842 nan 8.190 nan 0.000 0.594 3 Q N 2.058 121.869 119.800 0.018 0.000 2.314 3 Q HA 0.678 5.018 4.340 -0.000 0.000 0.258 3 Q C -0.889 175.125 176.000 0.023 0.000 0.954 3 Q CA -0.391 55.429 55.803 0.028 0.000 0.890 3 Q CB 1.974 30.731 28.738 0.032 0.000 1.210 3 Q HN 0.638 nan 8.270 nan 0.000 0.410 4 L N 2.219 123.461 121.223 0.030 0.000 2.329 4 L HA 0.588 4.927 4.340 -0.000 0.000 0.279 4 L C -0.507 176.391 176.870 0.047 0.000 1.014 4 L CA -1.223 53.629 54.840 0.021 0.000 0.814 4 L CB 1.773 43.831 42.059 -0.001 0.000 1.257 4 L HN 0.442 nan 8.230 nan 0.000 0.424 5 V N 1.754 121.696 119.914 0.047 0.000 2.581 5 V HA 0.450 4.570 4.120 -0.000 0.000 0.303 5 V C -0.301 175.846 176.094 0.089 0.000 1.041 5 V CA -0.723 61.617 62.300 0.066 0.000 0.907 5 V CB 1.974 33.831 31.823 0.056 0.000 0.994 5 V HN 0.746 nan 8.190 nan 0.000 0.442 6 E N 1.666 121.934 120.200 0.113 0.000 2.238 6 E HA 0.738 5.088 4.350 -0.000 0.000 0.267 6 E C -1.088 175.588 176.600 0.127 0.000 0.887 6 E CA -0.523 55.971 56.400 0.157 0.000 0.769 6 E CB 2.362 32.181 29.700 0.199 0.000 1.187 6 E HN 0.662 nan 8.360 nan 0.000 0.416 7 S N 0.273 116.053 115.700 0.133 0.000 2.740 7 S HA 0.866 5.336 4.470 -0.000 0.000 0.300 7 S C -0.028 174.600 174.600 0.047 0.000 1.147 7 S CA -0.176 58.070 58.200 0.077 0.000 0.871 7 S CB 1.748 64.985 63.200 0.062 0.000 1.173 7 S HN 0.914 nan 8.310 nan 0.000 0.510 8 G N -0.204 108.598 108.800 0.003 0.000 2.750 8 G HA2 0.355 4.315 3.960 -0.000 0.000 0.228 8 G HA3 0.355 4.315 3.960 -0.000 0.000 0.228 8 G C 0.353 175.211 174.900 -0.071 0.000 1.367 8 G CA -0.216 44.855 45.100 -0.048 0.000 0.871 8 G HN 2.183 nan 8.290 nan 0.000 0.560 9 G N -2.553 106.168 108.800 -0.132 0.000 2.610 9 G HA2 0.529 4.489 3.960 -0.000 0.000 0.304 9 G HA3 0.529 4.489 3.960 -0.000 0.000 0.304 9 G C 0.835 175.668 174.900 -0.112 0.000 1.309 9 G CA 0.823 45.831 45.100 -0.154 0.000 0.906 9 G HN 3.267 nan 8.290 nan 0.000 0.521 10 G N -1.915 106.826 108.800 -0.098 0.000 2.337 10 G HA2 0.524 4.484 3.960 -0.000 0.000 0.197 10 G HA3 0.524 4.484 3.960 -0.000 0.000 0.197 10 G C 0.103 174.963 174.900 -0.067 0.000 1.238 10 G CA 0.765 45.826 45.100 -0.065 0.000 1.119 10 G HN 2.721 nan 8.290 nan 0.000 0.514 11 S N -0.869 114.800 115.700 -0.052 0.000 2.437 11 S HA 0.762 5.232 4.470 -0.000 0.000 0.305 11 S C -0.328 174.241 174.600 -0.052 0.000 1.109 11 S CA 0.106 58.280 58.200 -0.043 0.000 1.099 11 S CB 1.730 64.915 63.200 -0.025 0.000 1.004 11 S HN 2.123 nan 8.310 nan 0.000 0.475 12 V N 2.680 122.560 119.914 -0.056 0.000 2.960 12 V HA 0.569 4.689 4.120 -0.000 0.000 0.315 12 V C -0.603 175.469 176.094 -0.037 0.000 1.087 12 V CA -0.822 61.444 62.300 -0.057 0.000 0.982 12 V CB 2.036 33.807 31.823 -0.085 0.000 1.039 12 V HN 1.089 nan 8.190 nan 0.000 0.437 13 Q N 2.766 122.546 119.800 -0.032 0.000 2.221 13 Q HA 0.711 5.051 4.340 -0.000 0.000 0.242 13 Q C 0.134 176.124 176.000 -0.016 0.000 0.940 13 Q CA -0.171 55.620 55.803 -0.020 0.000 0.896 13 Q CB 1.626 30.354 28.738 -0.018 0.000 1.226 13 Q HN 1.188 nan 8.270 nan 0.000 0.463 14 A N 1.167 123.983 122.820 -0.007 0.000 2.603 14 A HA 0.279 4.599 4.320 -0.000 0.000 0.235 14 A C 1.128 178.709 177.584 -0.005 0.000 1.035 14 A CA 1.039 53.075 52.037 -0.001 0.000 0.755 14 A CB -1.012 17.989 19.000 0.002 0.000 0.954 14 A HN 1.289 nan 8.150 nan 0.000 0.511 15 G N 1.543 110.343 108.800 -0.000 0.000 2.184 15 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.264 15 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.264 15 G C 1.059 175.950 174.900 -0.015 0.000 0.975 15 G CA 0.843 45.941 45.100 -0.004 0.000 0.642 15 G HN 2.049 nan 8.290 nan 0.000 0.536 16 G N -0.586 108.200 108.800 -0.024 0.000 2.621 16 G HA2 0.578 4.538 3.960 -0.000 0.000 0.271 16 G HA3 0.578 4.538 3.960 -0.000 0.000 0.271 16 G C 0.102 174.963 174.900 -0.064 0.000 1.236 16 G CA 0.894 45.968 45.100 -0.043 0.000 0.958 16 G HN 1.236 nan 8.290 nan 0.000 0.512 17 S N -1.252 114.396 115.700 -0.086 0.000 2.566 17 S HA 0.752 5.222 4.470 -0.000 0.000 0.298 17 S C -1.001 173.504 174.600 -0.158 0.000 1.083 17 S CA -0.764 57.360 58.200 -0.128 0.000 0.978 17 S CB 1.139 64.275 63.200 -0.108 0.000 1.073 17 S HN 0.598 nan 8.310 nan 0.000 0.491 18 L N 3.284 124.370 121.223 -0.229 0.000 2.513 18 L HA 0.576 4.916 4.340 -0.000 0.000 0.261 18 L C -1.083 175.607 176.870 -0.300 0.000 0.945 18 L CA -0.582 54.114 54.840 -0.239 0.000 0.848 18 L CB 1.883 43.787 42.059 -0.259 0.000 1.334 18 L HN 0.703 nan 8.230 nan 0.000 0.407 19 R N 4.573 124.931 120.500 -0.236 0.000 2.346 19 R HA 0.640 4.980 4.340 -0.000 0.000 0.311 19 R C -1.224 174.925 176.300 -0.251 0.000 0.983 19 R CA -0.657 55.297 56.100 -0.243 0.000 0.880 19 R CB 1.696 31.905 30.300 -0.151 0.000 1.100 19 R HN 0.514 nan 8.270 nan 0.000 0.453 20 L N 0.964 121.979 121.223 -0.347 0.000 2.334 20 L HA 0.485 4.825 4.340 -0.000 0.000 0.273 20 L C 0.115 176.914 176.870 -0.119 0.000 1.013 20 L CA -0.547 54.110 54.840 -0.305 0.000 0.816 20 L CB 2.069 43.748 42.059 -0.632 0.000 1.278 20 L HN 0.534 nan 8.230 nan 0.000 0.431 21 S N 0.981 116.763 115.700 0.137 0.000 2.569 21 S HA 0.664 5.134 4.470 -0.000 0.000 0.280 21 S C -1.583 173.261 174.600 0.407 0.000 1.111 21 S CA -0.493 57.878 58.200 0.284 0.000 0.887 21 S CB 1.826 65.108 63.200 0.137 0.000 1.095 21 S HN 0.726 nan 8.310 nan 0.000 0.476 22 c N 3.171 121.981 118.600 0.350 0.000 2.642 22 c HA 0.781 5.351 4.570 -0.000 0.000 0.344 22 c C -0.849 173.279 174.090 0.064 0.000 1.110 22 c CA -0.093 56.332 56.329 0.160 0.000 1.298 22 c CB 0.440 42.918 42.510 -0.053 0.000 1.827 22 c HN 0.890 nan 8.230 nan 0.000 0.467 23 T N 4.922 119.505 114.554 0.048 0.000 2.791 23 T HA 0.615 4.965 4.350 -0.000 0.000 0.288 23 T C 0.047 174.753 174.700 0.010 0.000 0.999 23 T CA -0.104 62.013 62.100 0.029 0.000 0.952 23 T CB 1.320 70.211 68.868 0.039 0.000 0.938 23 T HN 1.068 nan 8.240 nan 0.000 0.444 24 A N 2.616 125.432 122.820 -0.005 0.000 2.376 24 A HA 0.430 4.750 4.320 -0.000 0.000 0.298 24 A C 1.397 178.983 177.584 0.002 0.000 1.271 24 A CA -0.598 51.434 52.037 -0.010 0.000 0.926 24 A CB -0.118 18.869 19.000 -0.022 0.000 1.141 24 A HN 0.892 nan 8.150 nan 0.000 0.539 25 S N 2.353 118.058 115.700 0.009 0.000 2.607 25 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 25 S C 1.759 176.364 174.600 0.008 0.000 0.969 25 S CA 0.537 58.744 58.200 0.011 0.000 0.927 25 S CB -0.367 62.843 63.200 0.017 0.000 0.772 25 S HN 1.084 nan 8.310 nan 0.000 0.533 26 G N 1.217 110.019 108.800 0.004 0.000 2.663 26 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.222 26 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.222 26 G C 0.985 175.886 174.900 0.002 0.000 1.146 26 G CA 1.319 46.420 45.100 0.001 0.000 0.764 26 G HN 1.703 nan 8.290 nan 0.000 0.608 27 Y N -0.708 119.593 120.300 0.002 0.000 2.915 27 Y HA -0.009 4.540 4.550 -0.000 0.000 0.172 27 Y C 1.471 177.372 175.900 0.001 0.000 1.611 27 Y CA 1.394 59.496 58.100 0.003 0.000 0.967 27 Y CB -2.418 36.044 38.460 0.004 0.000 1.533 27 Y HN 0.689 nan 8.280 nan 0.000 0.340 28 T N 0.450 115.003 114.554 -0.000 0.000 3.466 28 T HA 0.502 4.852 4.350 -0.000 0.000 0.129 28 T C -0.335 174.364 174.700 -0.001 0.000 0.752 28 T CA 0.714 62.813 62.100 -0.002 0.000 0.777 28 T CB 0.200 69.065 68.868 -0.005 0.000 1.036 28 T HN 1.790 nan 8.240 nan 0.000 0.252 29 I N 1.553 122.123 120.570 -0.001 0.000 2.605 29 I HA 0.639 4.809 4.170 -0.000 0.000 0.276 29 I C -0.222 175.901 176.117 0.009 0.000 1.161 29 I CA 0.923 62.225 61.300 0.003 0.000 1.064 29 I CB 0.597 38.598 38.000 0.003 0.000 1.238 29 I HN 0.841 nan 8.210 nan 0.000 0.487 30 G N 6.627 115.431 108.800 0.006 0.000 2.250 30 G HA2 0.084 4.044 3.960 -0.000 0.000 0.252 30 G HA3 0.084 4.044 3.960 -0.000 0.000 0.252 30 G C -3.158 171.746 174.900 0.006 0.000 1.325 30 G CA -0.293 44.816 45.100 0.014 0.000 1.091 30 G HN 0.466 nan 8.290 nan 0.000 0.476 31 P HA 0.217 nan 4.420 nan 0.000 0.274 31 P C -0.024 177.323 177.300 0.079 0.000 1.260 31 P CA 0.056 63.178 63.100 0.036 0.000 0.793 31 P CB 0.892 32.598 31.700 0.011 0.000 1.048 32 Y N -0.191 120.114 120.300 0.008 0.000 2.301 32 Y HA 0.100 4.649 4.550 -0.000 0.000 0.295 32 Y C 0.892 176.825 175.900 0.054 0.000 1.119 32 Y CA 0.927 59.068 58.100 0.069 0.000 1.162 32 Y CB 0.074 38.633 38.460 0.166 0.000 1.046 32 Y HN 0.260 nan 8.280 nan 0.000 0.538 33 C N 1.156 120.601 119.300 0.241 0.000 2.667 33 C HA 0.736 5.196 4.460 -0.000 0.000 0.323 33 C C -0.577 174.465 174.990 0.086 0.000 1.214 33 C CA -0.994 58.104 59.018 0.134 0.000 1.721 33 C CB 1.409 29.155 27.740 0.011 0.000 2.275 33 C HN 0.297 nan 8.230 nan 0.000 0.491 34 M N 1.538 121.217 119.600 0.131 0.000 2.322 34 M HA 0.577 5.057 4.480 -0.000 0.000 0.285 34 M C -0.343 175.984 176.300 0.045 0.000 1.119 34 M CA 0.088 55.419 55.300 0.052 0.000 0.953 34 M CB 2.343 34.914 32.600 -0.049 0.000 1.701 34 M HN 1.006 nan 8.290 nan 0.000 0.479 35 G N 1.675 110.427 108.800 -0.080 0.000 2.608 35 G HA2 0.673 4.633 3.960 -0.000 0.000 0.291 35 G HA3 0.673 4.633 3.960 -0.000 0.000 0.291 35 G C -2.581 172.152 174.900 -0.278 0.000 1.425 35 G CA -0.464 44.562 45.100 -0.122 0.000 0.787 35 G HN 0.621 nan 8.290 nan 0.000 0.484 36 W N -0.325 120.908 121.300 -0.112 0.000 2.706 36 W HA 0.736 5.396 4.660 0.000 0.000 0.346 36 W C -1.394 174.998 176.519 -0.211 0.000 1.071 36 W CA -0.582 56.775 57.345 0.020 0.000 1.206 36 W CB 2.332 31.904 29.460 0.188 0.000 1.413 36 W HN 0.278 nan 8.180 nan 0.000 0.542 37 F N 1.131 121.301 119.950 0.365 0.000 2.577 37 F HA 0.569 5.096 4.527 -0.000 0.000 0.318 37 F C 0.334 176.242 175.800 0.179 0.000 1.065 37 F CA -1.093 57.060 58.000 0.255 0.000 0.929 37 F CB 1.885 41.094 39.000 0.348 0.000 1.237 37 F HN 0.189 nan 8.300 nan 0.000 0.468 38 R N 1.035 121.624 120.500 0.149 0.000 2.836 38 R HA 0.781 5.121 4.340 -0.000 0.000 0.269 38 R C -1.832 174.494 176.300 0.043 0.000 1.010 38 R CA -1.082 54.910 56.100 -0.180 0.000 0.930 38 R CB 2.591 32.350 30.300 -0.901 0.000 1.218 38 R HN 0.708 nan 8.270 nan 0.000 0.473 39 Q N 1.296 121.126 119.800 0.051 0.000 2.331 39 Q HA 0.477 4.817 4.340 -0.000 0.000 0.249 39 Q C -1.721 174.332 176.000 0.088 0.000 0.913 39 Q CA -0.500 55.366 55.803 0.105 0.000 0.874 39 Q CB 2.320 31.171 28.738 0.188 0.000 1.384 39 Q HN 0.879 nan 8.270 nan 0.000 0.427 40 A N 4.387 127.243 122.820 0.061 0.000 2.259 40 A HA 0.579 4.899 4.320 -0.000 0.000 0.278 40 A C -1.943 175.675 177.584 0.057 0.000 1.107 40 A CA -1.064 51.010 52.037 0.061 0.000 0.828 40 A CB -0.085 18.944 19.000 0.049 0.000 1.111 40 A HN 0.747 nan 8.150 nan 0.000 0.498 41 P HA -0.046 nan 4.420 nan 0.000 0.213 41 P C 0.819 178.137 177.300 0.030 0.000 1.170 41 P CA 1.646 64.770 63.100 0.041 0.000 0.898 41 P CB -0.069 31.652 31.700 0.036 0.000 0.787 42 G N -0.586 108.230 108.800 0.026 0.000 2.530 42 G HA2 0.501 4.461 3.960 -0.000 0.000 0.313 42 G HA3 0.501 4.461 3.960 -0.000 0.000 0.313 42 G C -0.198 174.714 174.900 0.020 0.000 0.971 42 G CA 0.171 45.282 45.100 0.019 0.000 1.237 42 G HN 0.421 nan 8.290 nan 0.000 0.446 43 G N 1.846 110.657 108.800 0.018 0.000 2.378 43 G HA2 0.361 4.321 3.960 -0.000 0.000 0.302 43 G HA3 0.361 4.321 3.960 -0.000 0.000 0.302 43 G C -0.672 174.237 174.900 0.015 0.000 1.669 43 G CA -0.983 44.128 45.100 0.018 0.000 0.920 43 G HN 0.523 nan 8.290 nan 0.000 0.697 44 E N 0.492 120.699 120.200 0.010 0.000 2.345 44 E HA 0.357 4.707 4.350 -0.000 0.000 0.259 44 E C 0.592 177.204 176.600 0.019 0.000 1.117 44 E CA -0.774 55.626 56.400 0.000 0.000 0.913 44 E CB 1.410 31.109 29.700 -0.002 0.000 1.057 44 E HN 0.497 nan 8.360 nan 0.000 0.432 45 R N 1.845 122.348 120.500 0.005 0.000 2.421 45 R HA -0.029 4.311 4.340 -0.000 0.000 0.305 45 R C -0.246 176.129 176.300 0.126 0.000 1.039 45 R CA 0.382 56.514 56.100 0.054 0.000 1.003 45 R CB 0.393 30.667 30.300 -0.043 0.000 0.959 45 R HN 0.525 nan 8.270 nan 0.000 0.427 46 E N 2.764 123.060 120.200 0.160 0.000 2.212 46 E HA 0.419 4.769 4.350 -0.000 0.000 0.270 46 E C -1.175 175.552 176.600 0.212 0.000 0.956 46 E CA -0.843 55.645 56.400 0.146 0.000 0.825 46 E CB 1.640 31.374 29.700 0.056 0.000 1.167 46 E HN 0.728 nan 8.360 nan 0.000 0.400 47 A N 2.341 125.222 122.820 0.103 0.000 2.340 47 A HA 0.395 4.715 4.320 -0.000 0.000 0.268 47 A C 0.302 177.799 177.584 -0.144 0.000 1.100 47 A CA -0.431 51.505 52.037 -0.168 0.000 0.803 47 A CB 1.099 19.986 19.000 -0.189 0.000 1.043 47 A HN 0.468 nan 8.150 nan 0.000 0.488 48 V N 0.522 120.315 119.914 -0.203 0.000 3.097 48 V HA 0.598 4.718 4.120 -0.000 0.000 0.223 48 V C 0.864 177.010 176.094 0.087 0.000 1.199 48 V CA 1.114 63.424 62.300 0.018 0.000 1.260 48 V CB -0.434 31.516 31.823 0.212 0.000 1.155 48 V HN 1.364 nan 8.190 nan 0.000 0.509 49 A N -0.716 122.143 122.820 0.065 0.000 2.612 49 A HA 0.925 5.245 4.320 -0.000 0.000 0.293 49 A C -1.347 176.231 177.584 -0.010 0.000 1.075 49 A CA 0.087 52.162 52.037 0.064 0.000 0.680 49 A CB 1.591 20.756 19.000 0.274 0.000 1.279 49 A HN 1.093 nan 8.150 nan 0.000 0.411 50 A N 0.669 123.479 122.820 -0.016 0.000 2.455 50 A HA 0.781 5.100 4.320 -0.000 0.000 0.300 50 A C -1.098 176.611 177.584 0.208 0.000 1.040 50 A CA -0.245 51.843 52.037 0.084 0.000 0.697 50 A CB 0.975 20.001 19.000 0.044 0.000 1.265 50 A HN 1.746 nan 8.150 nan 0.000 0.407 51 I N 1.031 121.710 120.570 0.183 0.000 2.740 51 I HA 0.443 4.612 4.170 -0.000 0.000 0.303 51 I C -0.517 175.720 176.117 0.200 0.000 1.044 51 I CA -0.988 60.407 61.300 0.157 0.000 1.064 51 I CB 1.997 40.052 38.000 0.091 0.000 1.249 51 I HN 0.788 nan 8.210 nan 0.000 0.433 52 N N 7.187 126.003 118.700 0.193 0.000 2.558 52 N HA 0.265 5.005 4.740 -0.000 0.000 0.233 52 N C -0.638 174.894 175.510 0.037 0.000 1.038 52 N CA -0.783 52.360 53.050 0.156 0.000 0.934 52 N CB 0.540 39.164 38.487 0.229 0.000 1.175 52 N HN 0.438 nan 8.380 nan 0.000 0.512 53 M N 2.270 121.872 119.600 0.003 0.000 2.290 53 M HA 0.106 4.586 4.480 -0.000 0.000 0.356 53 M C 0.931 177.166 176.300 -0.108 0.000 1.448 53 M CA 0.517 55.794 55.300 -0.038 0.000 0.993 53 M CB -0.993 31.583 32.600 -0.039 0.000 1.934 53 M HN 0.716 nan 8.290 nan 0.000 0.461 54 G N 2.451 111.208 108.800 -0.072 0.000 3.316 54 G HA2 0.201 4.161 3.960 -0.000 0.000 0.445 54 G HA3 0.201 4.161 3.960 -0.000 0.000 0.445 54 G C 0.586 175.456 174.900 -0.050 0.000 1.002 54 G CA 0.229 45.278 45.100 -0.084 0.000 0.818 54 G HN 1.570 nan 8.290 nan 0.000 0.404 55 G N 0.786 109.575 108.800 -0.018 0.000 2.308 55 G HA2 0.313 4.273 3.960 -0.000 0.000 0.221 55 G HA3 0.313 4.273 3.960 -0.000 0.000 0.221 55 G C 2.118 177.022 174.900 0.006 0.000 1.032 55 G CA 1.180 46.285 45.100 0.007 0.000 0.623 55 G HN 2.915 nan 8.290 nan 0.000 0.506 56 G N 0.233 109.037 108.800 0.005 0.000 2.233 56 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.270 56 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.270 56 G C 0.442 175.319 174.900 -0.038 0.000 1.011 56 G CA 0.623 45.722 45.100 -0.002 0.000 0.762 56 G HN 1.294 nan 8.290 nan 0.000 0.511 57 I N 1.650 122.190 120.570 -0.050 0.000 2.588 57 I HA 0.252 4.422 4.170 -0.000 0.000 0.283 57 I C 1.361 177.181 176.117 -0.496 0.000 1.119 57 I CA 0.572 61.737 61.300 -0.224 0.000 1.419 57 I CB 0.295 38.193 38.000 -0.171 0.000 1.394 57 I HN 0.339 nan 8.210 nan 0.000 0.562 58 T N 3.965 118.141 114.554 -0.631 0.000 2.945 58 T HA 0.728 5.078 4.350 -0.000 0.000 0.286 58 T C -0.941 173.124 174.700 -1.057 0.000 1.025 58 T CA -0.649 61.036 62.100 -0.690 0.000 1.039 58 T CB 1.652 70.286 68.868 -0.390 0.000 1.068 58 T HN 0.310 nan 8.240 nan 0.000 0.497 59 Y N -0.672 119.361 120.300 -0.446 0.000 2.441 59 Y HA 0.615 5.165 4.550 -0.000 0.000 0.334 59 Y C -1.240 174.358 175.900 -0.504 0.000 1.061 59 Y CA -1.492 56.416 58.100 -0.319 0.000 1.032 59 Y CB 1.306 39.661 38.460 -0.175 0.000 1.266 59 Y HN 0.679 nan 8.280 nan 0.000 0.441 60 Y N 0.662 121.033 120.300 0.119 0.000 2.570 60 Y HA 0.804 5.354 4.550 -0.000 0.000 0.345 60 Y C 0.103 176.010 175.900 0.011 0.000 1.014 60 Y CA -1.629 56.504 58.100 0.055 0.000 1.063 60 Y CB 1.907 40.385 38.460 0.030 0.000 1.272 60 Y HN 0.764 nan 8.280 nan 0.000 0.477 61 A N 0.964 123.870 122.820 0.143 0.000 2.354 61 A HA 0.222 4.542 4.320 -0.000 0.000 0.269 61 A C 0.752 178.347 177.584 0.018 0.000 1.109 61 A CA -0.419 51.641 52.037 0.039 0.000 0.800 61 A CB 0.127 19.117 19.000 -0.016 0.000 1.045 61 A HN 0.906 nan 8.150 nan 0.000 0.489 62 D N 1.486 121.889 120.400 0.005 0.000 2.271 62 D HA -0.161 4.479 4.640 -0.000 0.000 0.207 62 D C 2.060 178.325 176.300 -0.057 0.000 0.983 62 D CA 1.912 55.904 54.000 -0.014 0.000 0.878 62 D CB 0.037 40.832 40.800 -0.009 0.000 0.920 62 D HN 0.692 nan 8.370 nan 0.000 0.479 63 S N -0.030 115.624 115.700 -0.078 0.000 2.428 63 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 63 S C 2.011 176.471 174.600 -0.234 0.000 1.014 63 S CA 1.053 59.180 58.200 -0.122 0.000 0.957 63 S CB -0.036 63.102 63.200 -0.105 0.000 0.784 63 S HN 0.253 nan 8.310 nan 0.000 0.499 64 V N -2.393 117.342 119.914 -0.298 0.000 3.548 64 V HA 0.411 4.531 4.120 -0.000 0.000 0.279 64 V C 0.496 176.371 176.094 -0.366 0.000 1.446 64 V CA -0.446 61.503 62.300 -0.584 0.000 1.023 64 V CB -0.645 30.537 31.823 -1.068 0.000 0.820 64 V HN 0.336 nan 8.190 nan 0.000 0.438 65 K N 1.529 121.817 120.400 -0.186 0.000 2.511 65 K HA 0.322 4.642 4.320 -0.000 0.000 0.280 65 K C 1.274 177.752 176.600 -0.204 0.000 1.008 65 K CA 1.465 57.643 56.287 -0.181 0.000 1.050 65 K CB 0.157 32.652 32.500 -0.008 0.000 0.889 65 K HN 0.901 nan 8.250 nan 0.000 0.484 66 G N 3.945 112.584 108.800 -0.267 0.000 2.284 66 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.230 66 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.230 66 G C 1.004 175.829 174.900 -0.125 0.000 1.021 66 G CA 0.380 45.385 45.100 -0.160 0.000 0.619 66 G HN 0.695 nan 8.290 nan 0.000 0.510 67 R N -0.998 119.437 120.500 -0.107 0.000 2.076 67 R HA 0.414 4.754 4.340 -0.000 0.000 0.203 67 R C 0.770 177.153 176.300 0.138 0.000 1.229 67 R CA 0.097 56.218 56.100 0.036 0.000 1.094 67 R CB -0.073 30.301 30.300 0.123 0.000 0.991 67 R HN 0.208 nan 8.270 nan 0.000 0.471 68 F N 1.620 121.441 119.950 -0.216 0.000 2.490 68 F HA 0.190 4.717 4.527 -0.000 0.000 0.336 68 F C 0.469 176.087 175.800 -0.304 0.000 1.178 68 F CA 0.023 57.911 58.000 -0.186 0.000 1.301 68 F CB 0.676 39.634 39.000 -0.069 0.000 1.175 68 F HN -0.124 nan 8.300 nan 0.000 0.593 69 T N 3.618 118.223 114.554 0.085 0.000 3.071 69 T HA 0.467 4.817 4.350 -0.000 0.000 0.311 69 T C -0.792 174.072 174.700 0.273 0.000 1.042 69 T CA -0.468 61.729 62.100 0.161 0.000 1.028 69 T CB 1.522 70.421 68.868 0.053 0.000 1.068 69 T HN 0.485 nan 8.240 nan 0.000 0.451 70 I N 3.050 123.890 120.570 0.449 0.000 2.648 70 I HA 0.821 4.991 4.170 -0.000 0.000 0.304 70 I C -0.403 175.840 176.117 0.210 0.000 1.009 70 I CA -0.093 61.391 61.300 0.307 0.000 1.114 70 I CB 1.360 39.545 38.000 0.308 0.000 1.293 70 I HN 0.884 nan 8.210 nan 0.000 0.449 71 S N 4.707 120.515 115.700 0.180 0.000 2.643 71 S HA 0.546 5.016 4.470 -0.000 0.000 0.266 71 S C -1.314 173.356 174.600 0.116 0.000 1.130 71 S CA -1.199 57.073 58.200 0.119 0.000 0.817 71 S CB 1.158 64.414 63.200 0.093 0.000 1.107 71 S HN 0.622 nan 8.310 nan 0.000 0.471 72 R N 1.001 121.548 120.500 0.078 0.000 2.265 72 R HA 0.625 4.965 4.340 -0.000 0.000 0.319 72 R C -0.442 175.893 176.300 0.058 0.000 1.006 72 R CA -0.563 55.578 56.100 0.068 0.000 0.880 72 R CB 0.595 30.922 30.300 0.044 0.000 1.077 72 R HN 0.636 nan 8.270 nan 0.000 0.454 73 D N 0.922 121.360 120.400 0.063 0.000 2.433 73 D HA 0.085 4.725 4.640 -0.000 0.000 0.255 73 D C 0.543 176.864 176.300 0.036 0.000 1.226 73 D CA -0.279 53.751 54.000 0.049 0.000 1.015 73 D CB 0.860 41.693 40.800 0.056 0.000 1.091 73 D HN 0.363 nan 8.370 nan 0.000 0.527 74 N N 0.486 119.203 118.700 0.027 0.000 2.004 74 N HA -0.128 4.612 4.740 -0.000 0.000 0.196 74 N C 0.332 175.855 175.510 0.021 0.000 1.064 74 N CA 0.969 54.031 53.050 0.021 0.000 0.855 74 N CB -1.050 37.447 38.487 0.016 0.000 1.056 74 N HN 0.521 nan 8.380 nan 0.000 0.423 75 A N 1.967 124.801 122.820 0.023 0.000 2.615 75 A HA -0.091 4.229 4.320 -0.000 0.000 0.240 75 A C 0.615 178.212 177.584 0.022 0.000 1.003 75 A CA 0.227 52.277 52.037 0.022 0.000 0.778 75 A CB -0.157 18.859 19.000 0.026 0.000 0.907 75 A HN 0.251 nan 8.150 nan 0.000 0.507 76 K N 3.448 123.858 120.400 0.016 0.000 2.437 76 K HA 0.023 4.343 4.320 -0.000 0.000 0.277 76 K C 0.541 177.149 176.600 0.014 0.000 1.073 76 K CA 0.824 57.118 56.287 0.013 0.000 1.105 76 K CB -1.222 31.284 32.500 0.009 0.000 0.881 76 K HN 1.210 nan 8.250 nan 0.000 0.475 77 N N 1.458 120.165 118.700 0.012 0.000 2.815 77 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 77 N C -0.933 174.586 175.510 0.014 0.000 1.114 77 N CA 1.584 54.639 53.050 0.009 0.000 0.717 77 N CB -1.906 36.583 38.487 0.003 0.000 1.074 77 N HN 0.708 nan 8.380 nan 0.000 0.555 78 T N 0.148 114.720 114.554 0.029 0.000 2.770 78 T HA 0.635 4.985 4.350 -0.000 0.000 0.283 78 T C 0.675 175.418 174.700 0.072 0.000 0.988 78 T CA -0.620 61.510 62.100 0.050 0.000 0.957 78 T CB 2.190 71.091 68.868 0.054 0.000 0.930 78 T HN 0.184 nan 8.240 nan 0.000 0.443 79 V N 1.115 121.092 119.914 0.104 0.000 3.019 79 V HA 0.947 5.066 4.120 -0.000 0.000 0.317 79 V C -0.338 175.948 176.094 0.320 0.000 1.094 79 V CA -0.702 61.701 62.300 0.172 0.000 1.000 79 V CB 2.119 34.026 31.823 0.140 0.000 1.060 79 V HN 0.764 nan 8.190 nan 0.000 0.443 80 T N 3.407 118.158 114.554 0.328 0.000 2.928 80 T HA 0.552 4.902 4.350 -0.000 0.000 0.296 80 T C -1.150 173.621 174.700 0.118 0.000 1.000 80 T CA -0.132 62.115 62.100 0.244 0.000 0.989 80 T CB 1.286 70.214 68.868 0.101 0.000 1.005 80 T HN 0.845 nan 8.240 nan 0.000 0.442 81 L N 4.116 125.185 121.223 -0.256 0.000 2.262 81 L HA 0.580 4.920 4.340 -0.000 0.000 0.288 81 L C -0.197 176.418 176.870 -0.425 0.000 1.035 81 L CA -0.421 54.148 54.840 -0.452 0.000 0.820 81 L CB 1.234 42.587 42.059 -1.176 0.000 1.204 81 L HN 0.530 nan 8.230 nan 0.000 0.424 82 Q N 5.333 124.973 119.800 -0.266 0.000 2.390 82 Q HA 0.424 4.764 4.340 -0.000 0.000 0.249 82 Q C -1.162 174.579 176.000 -0.432 0.000 0.996 82 Q CA 0.145 55.777 55.803 -0.285 0.000 0.899 82 Q CB 0.771 29.420 28.738 -0.148 0.000 1.216 82 Q HN 0.651 nan 8.270 nan 0.000 0.465 83 M N 4.124 123.324 119.600 -0.666 0.000 2.077 83 M HA 0.364 4.844 4.480 -0.000 0.000 0.348 83 M C -0.490 175.535 176.300 -0.459 0.000 1.252 83 M CA -0.274 54.395 55.300 -1.050 0.000 1.096 83 M CB 0.549 32.328 32.600 -1.369 0.000 1.568 83 M HN 0.469 nan 8.290 nan 0.000 0.456 84 N N 1.420 120.003 118.700 -0.196 0.000 2.483 84 N HA 0.466 5.205 4.740 -0.000 0.000 0.285 84 N C 0.430 175.972 175.510 0.053 0.000 1.210 84 N CA 0.077 53.095 53.050 -0.053 0.000 0.931 84 N CB 1.374 39.840 38.487 -0.035 0.000 1.220 84 N HN 0.841 nan 8.380 nan 0.000 0.542 85 S N -0.040 115.672 115.700 0.020 0.000 3.491 85 S HA -0.196 4.274 4.470 -0.000 0.000 0.371 85 S C 0.302 174.942 174.600 0.067 0.000 0.980 85 S CA 0.483 58.703 58.200 0.033 0.000 1.204 85 S CB -2.063 nan 63.200 nan 0.000 0.915 85 S HN 0.442 nan 8.310 nan 0.000 0.482 86 L N 0.202 121.458 121.223 0.056 0.000 2.490 86 L HA 0.201 4.541 4.340 -0.000 0.000 0.274 86 L C 0.844 177.749 176.870 0.059 0.000 1.201 86 L CA 0.557 55.445 54.840 0.080 0.000 0.869 86 L CB 0.621 42.690 42.059 0.016 0.000 1.123 86 L HN 0.495 nan 8.230 nan 0.000 0.484 87 K N 3.977 124.425 120.400 0.079 0.000 2.328 87 K HA 0.354 4.674 4.320 -0.000 0.000 0.246 87 K C -1.958 174.678 176.600 0.060 0.000 0.955 87 K CA -1.691 54.628 56.287 0.053 0.000 0.817 87 K CB 1.688 34.213 32.500 0.042 0.000 1.208 87 K HN 0.125 nan 8.250 nan 0.000 0.432 88 P HA -0.156 nan 4.420 nan 0.000 0.219 88 P C 0.130 177.466 177.300 0.060 0.000 1.146 88 P CA 1.165 64.292 63.100 0.046 0.000 0.808 88 P CB 0.283 32.001 31.700 0.031 0.000 0.779 89 E N -0.585 119.646 120.200 0.053 0.000 2.331 89 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 89 E C 1.198 177.849 176.600 0.085 0.000 1.008 89 E CA 1.027 57.458 56.400 0.052 0.000 0.843 89 E CB -0.900 28.818 29.700 0.031 0.000 0.761 89 E HN 0.341 nan 8.360 nan 0.000 0.507 90 D N -0.232 120.243 120.400 0.125 0.000 2.349 90 D HA -0.004 4.636 4.640 -0.000 0.000 0.215 90 D C -0.090 176.374 176.300 0.274 0.000 1.016 90 D CA 0.373 54.512 54.000 0.232 0.000 0.870 90 D CB -0.038 40.936 40.800 0.290 0.000 0.917 90 D HN 0.030 nan 8.370 nan 0.000 0.524 91 T N 1.360 116.016 114.554 0.169 0.000 2.853 91 T HA 0.477 4.827 4.350 -0.000 0.000 0.298 91 T C 0.324 175.138 174.700 0.191 0.000 0.978 91 T CA 0.090 62.283 62.100 0.155 0.000 1.152 91 T CB 1.021 69.943 68.868 0.089 0.000 0.914 91 T HN 0.198 nan 8.240 nan 0.000 0.539 92 A N 3.425 126.396 122.820 0.253 0.000 2.343 92 A HA 0.590 4.909 4.320 -0.000 0.000 0.296 92 A C -1.520 176.213 177.584 0.250 0.000 1.020 92 A CA -0.968 51.190 52.037 0.202 0.000 0.579 92 A CB 0.564 19.628 19.000 0.107 0.000 1.441 92 A HN 0.641 nan 8.150 nan 0.000 0.552 93 M N 0.942 120.611 119.600 0.114 0.000 2.113 93 M HA 0.669 5.149 4.480 -0.000 0.000 0.352 93 M C -1.832 174.369 176.300 -0.165 0.000 1.170 93 M CA -0.145 55.150 55.300 -0.009 0.000 1.053 93 M CB 0.145 32.718 32.600 -0.045 0.000 1.601 93 M HN 0.469 nan 8.290 nan 0.000 0.459 94 Y N 4.831 124.976 120.300 -0.258 0.000 2.328 94 Y HA 0.462 5.012 4.550 -0.000 0.000 0.337 94 Y C -1.232 174.618 175.900 -0.084 0.000 1.008 94 Y CA -0.328 57.751 58.100 -0.035 0.000 1.129 94 Y CB 0.772 39.264 38.460 0.055 0.000 1.185 94 Y HN 0.520 nan 8.280 nan 0.000 0.476 95 Y N 1.676 122.320 120.300 0.573 0.000 2.341 95 Y HA 0.407 4.957 4.550 -0.000 0.000 0.338 95 Y C 0.137 176.243 175.900 0.343 0.000 0.965 95 Y CA -1.099 57.293 58.100 0.486 0.000 1.108 95 Y CB 1.286 40.038 38.460 0.486 0.000 1.180 95 Y HN 0.643 nan 8.280 nan 0.000 0.458 96 c N 3.359 122.064 118.600 0.174 0.000 2.536 96 c HA 0.898 5.468 4.570 -0.000 0.000 0.396 96 c C 0.185 174.125 174.090 -0.250 0.000 1.279 96 c CA -0.136 55.949 56.329 -0.408 0.000 2.148 96 c CB -1.166 41.101 42.510 -0.406 0.000 2.584 96 c HN 0.915 nan 8.230 nan 0.000 0.579 97 A N 3.794 126.370 122.820 -0.406 0.000 2.539 97 A HA 0.936 5.256 4.320 -0.000 0.000 0.296 97 A C -0.906 176.576 177.584 -0.171 0.000 1.073 97 A CA -0.011 51.702 52.037 -0.540 0.000 0.700 97 A CB 1.402 19.746 19.000 -1.094 0.000 1.296 97 A HN 2.023 nan 8.150 nan 0.000 0.405 98 A N 0.896 123.622 122.820 -0.156 0.000 2.449 98 A HA 0.692 5.011 4.320 -0.000 0.000 0.302 98 A C -1.583 175.919 177.584 -0.137 0.000 1.048 98 A CA -0.420 51.578 52.037 -0.065 0.000 0.708 98 A CB 1.400 20.351 19.000 -0.082 0.000 1.274 98 A HN 0.723 nan 8.150 nan 0.000 0.410 99 D N 1.485 121.754 120.400 -0.218 0.000 2.317 99 D HA 0.411 5.051 4.640 -0.000 0.000 0.234 99 D C 0.478 176.732 176.300 -0.076 0.000 1.112 99 D CA 0.047 53.906 54.000 -0.235 0.000 0.840 99 D CB 1.422 42.032 40.800 -0.316 0.000 1.078 99 D HN 0.261 nan 8.370 nan 0.000 0.486 100 S N 1.618 117.269 115.700 -0.082 0.000 2.593 100 S HA 0.033 4.503 4.470 -0.000 0.000 0.217 100 S C 0.528 175.068 174.600 -0.101 0.000 0.966 100 S CA -0.109 58.056 58.200 -0.057 0.000 0.914 100 S CB 0.254 63.423 63.200 -0.052 0.000 0.776 100 S HN 0.465 nan 8.310 nan 0.000 0.523 101 T N 3.621 118.049 114.554 -0.210 0.000 2.761 101 T HA 0.267 4.617 4.350 -0.000 0.000 0.296 101 T C 0.054 174.450 174.700 -0.507 0.000 0.934 101 T CA -0.202 61.624 62.100 -0.457 0.000 1.091 101 T CB 0.439 68.823 68.868 -0.805 0.000 0.896 101 T HN 0.035 nan 8.240 nan 0.000 0.515 102 I N 4.610 125.009 120.570 -0.285 0.000 2.243 102 I HA 0.149 4.318 4.170 -0.000 0.000 0.297 102 I C 0.081 176.083 176.117 -0.192 0.000 1.161 102 I CA -0.934 60.362 61.300 -0.005 0.000 1.298 102 I CB -1.264 36.775 38.000 0.065 0.000 1.475 102 I HN 0.622 nan 8.210 nan 0.000 0.561 103 Y N 3.497 123.658 120.300 -0.231 0.000 2.811 103 Y HA -0.013 4.537 4.550 -0.000 0.000 0.334 103 Y C 1.637 177.533 175.900 -0.005 0.000 1.247 103 Y CA 0.550 58.496 58.100 -0.257 0.000 1.526 103 Y CB 0.446 38.572 38.460 -0.558 0.000 1.284 103 Y HN 0.650 nan 8.280 nan 0.000 0.586 104 A N 2.641 125.506 122.820 0.076 0.000 1.832 104 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 104 A C 1.559 179.228 177.584 0.142 0.000 1.200 104 A CA 1.414 53.503 52.037 0.086 0.000 0.610 104 A CB -1.088 17.932 19.000 0.034 0.000 0.842 104 A HN 0.723 nan 8.150 nan 0.000 0.444 105 S N -2.121 113.660 115.700 0.135 0.000 2.632 105 S HA 0.400 4.870 4.470 -0.000 0.000 0.267 105 S C -0.073 174.685 174.600 0.263 0.000 1.193 105 S CA -0.424 57.874 58.200 0.164 0.000 1.003 105 S CB -0.074 63.195 63.200 0.114 0.000 1.073 105 S HN 0.512 nan 8.310 nan 0.000 0.553 106 Y N 1.236 121.613 120.300 0.129 0.000 2.335 106 Y HA 0.472 5.022 4.550 -0.000 0.000 0.331 106 Y C -0.787 175.204 175.900 0.153 0.000 1.094 106 Y CA -1.040 57.161 58.100 0.167 0.000 1.253 106 Y CB 0.141 38.672 38.460 0.119 0.000 1.203 106 Y HN 0.662 nan 8.280 nan 0.000 0.508 107 Y N 4.869 124.833 120.300 -0.560 0.000 2.462 107 Y HA 0.465 5.015 4.550 -0.000 0.000 0.346 107 Y C -1.179 174.227 175.900 -0.823 0.000 0.976 107 Y CA -1.597 56.034 58.100 -0.782 0.000 1.044 107 Y CB 1.437 39.205 38.460 -1.152 0.000 1.230 107 Y HN 0.686 nan 8.280 nan 0.000 0.455 108 E N 4.385 123.845 120.200 -1.232 0.000 2.133 108 E HA 0.254 4.604 4.350 -0.000 0.000 0.274 108 E C 0.036 175.701 176.600 -1.559 0.000 0.930 108 E CA -0.498 55.291 56.400 -1.017 0.000 0.770 108 E CB 0.804 30.236 29.700 -0.447 0.000 1.104 108 E HN 0.913 nan 8.360 nan 0.000 0.403 109 C N 2.434 120.918 119.300 -1.360 0.000 2.409 109 C HA -0.085 4.375 4.460 -0.000 0.000 0.284 109 C C 2.326 176.746 174.990 -0.951 0.000 1.354 109 C CA 0.685 59.099 59.018 -1.006 0.000 1.787 109 C CB -1.121 26.361 27.740 -0.430 0.000 1.900 109 C HN 0.964 nan 8.230 nan 0.000 0.520 110 G N -0.138 107.644 108.800 -1.697 0.000 2.448 110 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.219 110 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.219 110 G C 1.465 176.180 174.900 -0.309 0.000 1.127 110 G CA 1.075 45.678 45.100 -0.827 0.000 0.766 110 G HN 0.689 nan 8.290 nan 0.000 0.552 111 H N 1.481 120.304 119.070 -0.412 0.000 2.253 111 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 111 H C 2.792 178.130 175.328 0.017 0.000 1.064 111 H CA 2.121 58.084 56.048 -0.141 0.000 1.264 111 H CB -0.926 28.789 29.762 -0.078 0.000 1.371 111 H HN 0.214 nan 8.280 nan 0.000 0.493 112 G N 1.575 110.668 108.800 0.489 0.000 2.529 112 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 112 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 112 G C 1.978 177.154 174.900 0.459 0.000 1.177 112 G CA 1.138 46.588 45.100 0.583 0.000 0.773 112 G HN 0.441 nan 8.290 nan 0.000 0.573 113 L N 1.169 122.582 121.223 0.316 0.000 1.971 113 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 113 L C 3.054 179.970 176.870 0.077 0.000 1.072 113 L CA 2.730 57.587 54.840 0.028 0.000 0.758 113 L CB -0.813 41.115 42.059 -0.217 0.000 0.889 113 L HN 0.220 nan 8.230 nan 0.000 0.433 114 S N -1.004 114.703 115.700 0.011 0.000 2.353 114 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 114 S C 1.365 175.979 174.600 0.023 0.000 1.035 114 S CA 1.658 59.854 58.200 -0.007 0.000 1.025 114 S CB -1.009 62.152 63.200 -0.066 0.000 0.902 114 S HN 0.763 nan 8.310 nan 0.000 0.440 115 T N -0.550 114.008 114.554 0.006 0.000 3.624 115 T HA 0.480 4.829 4.350 -0.000 0.000 0.231 115 T C 1.155 175.918 174.700 0.106 0.000 0.865 115 T CA 0.407 62.515 62.100 0.013 0.000 0.926 115 T CB -0.466 68.355 68.868 -0.078 0.000 1.189 115 T HN 0.550 nan 8.240 nan 0.000 0.640 116 G N 0.471 109.358 108.800 0.146 0.000 2.189 116 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.267 116 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.267 116 G C 0.966 175.987 174.900 0.202 0.000 0.975 116 G CA 0.219 45.411 45.100 0.153 0.000 0.644 116 G HN 2.030 nan 8.290 nan 0.000 0.537 117 G N -2.855 106.146 108.800 0.334 0.000 2.148 117 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.203 117 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.203 117 G C 0.439 175.630 174.900 0.486 0.000 0.993 117 G CA 0.310 45.673 45.100 0.439 0.000 0.661 117 G HN 1.612 nan 8.290 nan 0.000 0.518 118 Y N -0.272 120.237 120.300 0.349 0.000 2.805 118 Y HA 0.303 4.853 4.550 -0.000 0.000 0.331 118 Y C 2.019 178.099 175.900 0.301 0.000 1.241 118 Y CA 1.296 59.558 58.100 0.271 0.000 1.546 118 Y CB 0.785 39.375 38.460 0.216 0.000 1.248 118 Y HN 1.766 nan 8.280 nan 0.000 0.559 119 G N 1.079 109.994 108.800 0.191 0.000 2.424 119 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.207 119 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.207 119 G C -0.145 174.745 174.900 -0.016 0.000 1.061 119 G CA -0.178 44.959 45.100 0.061 0.000 0.657 119 G HN 0.686 nan 8.290 nan 0.000 0.508 120 Y N 3.470 123.844 120.300 0.123 0.000 2.680 120 Y HA 0.360 4.910 4.550 0.000 0.000 0.356 120 Y C 1.491 177.427 175.900 0.061 0.000 1.122 120 Y CA 0.474 58.564 58.100 -0.017 0.000 1.509 120 Y CB 0.330 38.669 38.460 -0.200 0.000 1.245 120 Y HN 0.483 nan 8.280 nan 0.000 0.513 121 D N -1.603 118.839 120.400 0.070 0.000 2.354 121 D HA 0.035 4.675 4.640 -0.000 0.000 0.209 121 D C -0.107 176.275 176.300 0.137 0.000 1.015 121 D CA 0.145 54.226 54.000 0.134 0.000 0.867 121 D CB 0.286 41.112 40.800 0.044 0.000 0.933 121 D HN 0.163 nan 8.370 nan 0.000 0.520 122 S N -0.264 115.410 115.700 -0.044 0.000 2.519 122 S HA 0.530 5.000 4.470 -0.000 0.000 0.309 122 S C -1.355 173.089 174.600 -0.260 0.000 1.100 122 S CA -0.912 57.272 58.200 -0.026 0.000 1.059 122 S CB 0.857 64.035 63.200 -0.038 0.000 1.008 122 S HN 0.193 nan 8.310 nan 0.000 0.478 123 W N 0.960 122.277 121.300 0.029 0.000 2.781 123 W HA 0.703 5.363 4.660 -0.000 0.000 0.345 123 W C 0.598 177.157 176.519 0.066 0.000 1.085 123 W CA -0.659 56.707 57.345 0.035 0.000 1.198 123 W CB 1.016 30.460 29.460 -0.027 0.000 1.423 123 W HN 0.814 nan 8.180 nan 0.000 0.532 124 G N 0.444 109.435 108.800 0.318 0.000 2.543 124 G HA2 0.242 4.202 3.960 -0.000 0.000 0.290 124 G HA3 0.242 4.202 3.960 -0.000 0.000 0.290 124 G C 0.238 175.357 174.900 0.364 0.000 1.310 124 G CA -0.338 44.924 45.100 0.271 0.000 1.025 124 G HN 0.416 nan 8.290 nan 0.000 0.502 125 Q N -0.592 119.385 119.800 0.295 0.000 2.398 125 Q HA 0.227 4.567 4.340 -0.000 0.000 0.204 125 Q C 1.213 177.446 176.000 0.389 0.000 0.932 125 Q CA 0.854 56.837 55.803 0.300 0.000 0.916 125 Q CB 0.381 29.231 28.738 0.186 0.000 1.024 125 Q HN 1.169 nan 8.270 nan 0.000 0.504 126 G N 0.335 109.311 108.800 0.292 0.000 2.629 126 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 126 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 126 G C -0.824 174.075 174.900 -0.002 0.000 1.232 126 G CA -0.473 44.585 45.100 -0.071 0.000 0.803 126 G HN 0.034 nan 8.290 nan 0.000 0.638 127 T N 0.888 115.418 114.554 -0.040 0.000 2.971 127 T HA 0.537 4.887 4.350 -0.000 0.000 0.304 127 T C -0.231 174.476 174.700 0.012 0.000 1.038 127 T CA -0.471 61.641 62.100 0.019 0.000 1.007 127 T CB 1.876 70.772 68.868 0.047 0.000 1.055 127 T HN 0.859 nan 8.240 nan 0.000 0.451 128 Q N 2.185 121.991 119.800 0.011 0.000 2.288 128 Q HA 0.546 4.886 4.340 -0.000 0.000 0.254 128 Q C -1.228 174.767 176.000 -0.008 0.000 0.932 128 Q CA -0.192 55.629 55.803 0.030 0.000 0.902 128 Q CB 0.701 29.456 28.738 0.028 0.000 1.203 128 Q HN 0.493 nan 8.270 nan 0.000 0.415 129 V N 4.039 123.961 119.914 0.014 0.000 2.483 129 V HA 0.496 4.616 4.120 -0.000 0.000 0.297 129 V C -0.783 175.314 176.094 0.006 0.000 1.027 129 V CA -0.699 61.554 62.300 -0.079 0.000 0.855 129 V CB 2.086 33.731 31.823 -0.297 0.000 0.995 129 V HN 0.885 nan 8.190 nan 0.000 0.424 130 T N 3.985 118.530 114.554 -0.015 0.000 2.934 130 T HA 0.323 4.673 4.350 -0.000 0.000 0.328 130 T C -0.242 174.456 174.700 -0.002 0.000 1.068 130 T CA -0.360 61.746 62.100 0.011 0.000 1.018 130 T CB 1.226 70.100 68.868 0.010 0.000 1.009 130 T HN 0.296 nan 8.240 nan 0.000 0.471 131 V N 4.378 124.299 119.914 0.013 0.000 2.352 131 V HA 0.161 4.281 4.120 -0.000 0.000 0.253 131 V C 0.971 177.071 176.094 0.010 0.000 1.083 131 V CA -0.683 61.621 62.300 0.006 0.000 0.993 131 V CB -0.324 31.513 31.823 0.023 0.000 1.111 131 V HN 1.015 nan 8.190 nan 0.000 0.490 132 S N 3.523 119.224 115.700 0.001 0.000 2.457 132 S HA 0.175 4.645 4.470 -0.000 0.000 0.294 132 S C 0.537 175.140 174.600 0.004 0.000 1.201 132 S CA -0.190 58.012 58.200 0.003 0.000 1.112 132 S CB 0.743 63.942 63.200 -0.002 0.000 1.018 132 S HN 0.727 nan 8.310 nan 0.000 0.511 133 S N 0.000 115.705 115.700 0.008 0.000 2.498 133 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 133 S CA 0.000 58.205 58.200 0.008 0.000 1.107 133 S CB 0.000 63.206 63.200 0.010 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517