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 3hhq_1_Q DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKXSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSL 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.608 176.600 0.014 0.000 0.988 7 K CA 0.000 56.297 56.287 0.016 0.000 0.838 7 K CB 0.000 32.509 32.500 0.014 0.000 1.064 8 V N 1.507 121.426 119.914 0.007 0.000 2.588 8 V HA 0.739 4.858 4.120 -0.000 0.000 0.304 8 V C -1.145 174.937 176.094 -0.020 0.000 1.042 8 V CA -0.870 61.429 62.300 -0.001 0.000 0.877 8 V CB 1.617 33.442 31.823 0.003 0.000 0.996 8 V HN 0.489 nan 8.190 nan 0.000 0.425 9 L N 5.786 126.979 121.223 -0.050 0.000 2.294 9 L HA 0.571 4.910 4.340 -0.000 0.000 0.283 9 L C -0.155 176.679 176.870 -0.061 0.000 1.015 9 L CA -0.116 54.663 54.840 -0.102 0.000 0.831 9 L CB 0.889 42.785 42.059 -0.273 0.000 1.217 9 L HN 0.570 nan 8.230 nan 0.000 0.420 10 K N 6.822 127.219 120.400 -0.006 0.000 2.227 10 K HA 0.547 4.867 4.320 -0.000 0.000 0.280 10 K C -0.878 175.753 176.600 0.052 0.000 1.041 10 K CA -0.409 55.888 56.287 0.018 0.000 0.905 10 K CB 1.359 33.874 32.500 0.025 0.000 1.068 10 K HN 0.477 nan 8.250 nan 0.000 0.470 11 I N 2.596 123.187 120.570 0.035 0.000 2.474 11 I HA 0.219 4.389 4.170 -0.000 0.000 0.294 11 I C -0.282 175.860 176.117 0.043 0.000 1.005 11 I CA -0.588 60.750 61.300 0.063 0.000 1.113 11 I CB 1.651 39.672 38.000 0.036 0.000 1.289 11 I HN 0.689 nan 8.210 nan 0.000 0.436 12 Q N 6.447 126.274 119.800 0.046 0.000 2.333 12 Q HA 0.530 4.869 4.340 -0.000 0.000 0.268 12 Q C -1.819 174.191 176.000 0.017 0.000 1.007 12 Q CA -0.696 55.116 55.803 0.014 0.000 0.810 12 Q CB 2.035 30.767 28.738 -0.010 0.000 1.264 12 Q HN 0.607 nan 8.270 nan 0.000 0.452 13 L N 4.606 125.834 121.223 0.009 0.000 2.265 13 L HA 0.405 4.745 4.340 -0.000 0.000 0.288 13 L C 0.909 177.778 176.870 -0.002 0.000 1.058 13 L CA -0.219 54.626 54.840 0.008 0.000 0.809 13 L CB 0.902 42.962 42.059 0.001 0.000 1.179 13 L HN 0.657 nan 8.230 nan 0.000 0.429 14 R N 0.981 121.480 120.500 -0.002 0.000 2.334 14 R HA 0.137 4.477 4.340 -0.000 0.000 0.216 14 R C 0.167 176.463 176.300 -0.007 0.000 0.905 14 R CA 0.118 56.212 56.100 -0.009 0.000 1.064 14 R CB 0.364 30.655 30.300 -0.016 0.000 1.046 14 R HN 0.761 nan 8.270 nan 0.000 0.508 15 S N -2.408 113.290 115.700 -0.004 0.000 2.636 15 S HA 0.465 4.935 4.470 -0.000 0.000 0.268 15 S C 0.168 174.764 174.600 -0.006 0.000 1.159 15 S CA -0.461 57.736 58.200 -0.005 0.000 0.815 15 S CB 1.197 64.396 63.200 -0.002 0.000 1.130 15 S HN -0.056 nan 8.310 nan 0.000 0.471 16 A N 0.864 123.680 122.820 -0.008 0.000 2.168 16 A HA 0.219 4.538 4.320 -0.000 0.000 0.215 16 A C 1.739 179.315 177.584 -0.012 0.000 1.152 16 A CA 1.403 53.433 52.037 -0.011 0.000 0.716 16 A CB -1.024 17.970 19.000 -0.010 0.000 0.794 16 A HN 0.891 nan 8.150 nan 0.000 0.465 17 S N -0.267 115.430 115.700 -0.006 0.000 2.558 17 S HA 0.400 4.870 4.470 -0.000 0.000 0.217 17 S C 0.963 175.563 174.600 -0.000 0.000 0.975 17 S CA 0.288 58.487 58.200 -0.003 0.000 0.912 17 S CB -0.165 63.038 63.200 0.005 0.000 0.776 17 S HN 0.707 nan 8.310 nan 0.000 0.526 18 A N 1.674 124.493 122.820 -0.002 0.000 2.340 18 A HA 0.578 4.898 4.320 -0.000 0.000 0.268 18 A C 0.178 177.739 177.584 -0.038 0.000 1.100 18 A CA -0.126 51.913 52.037 0.003 0.000 0.803 18 A CB 0.329 19.338 19.000 0.015 0.000 1.043 18 A HN 0.200 nan 8.150 nan 0.000 0.488 19 T N 1.620 116.140 114.554 -0.056 0.000 2.812 19 T HA 0.427 4.777 4.350 -0.000 0.000 0.282 19 T C -0.117 174.526 174.700 -0.096 0.000 0.990 19 T CA -0.441 61.547 62.100 -0.187 0.000 0.960 19 T CB 1.222 69.739 68.868 -0.585 0.000 0.948 19 T HN 0.494 nan 8.240 nan 0.000 0.438 20 V N 5.781 125.649 119.914 -0.077 0.000 2.644 20 V HA 0.092 4.212 4.120 -0.000 0.000 0.305 20 V C -1.882 174.241 176.094 0.049 0.000 1.053 20 V CA -1.088 61.209 62.300 -0.006 0.000 1.186 20 V CB -0.410 31.410 31.823 -0.005 0.000 0.895 20 V HN 0.718 nan 8.190 nan 0.000 0.490 21 P HA 0.260 nan 4.420 nan 0.000 0.271 21 P C -0.341 177.127 177.300 0.281 0.000 1.218 21 P CA -0.044 63.209 63.100 0.255 0.000 0.780 21 P CB 0.411 32.207 31.700 0.159 0.000 0.901 22 T N -0.776 113.981 114.554 0.339 0.000 2.886 22 T HA 0.600 4.949 4.350 -0.000 0.000 0.292 22 T C -0.652 174.124 174.700 0.127 0.000 1.012 22 T CA -0.926 61.316 62.100 0.236 0.000 0.982 22 T CB 1.943 70.947 68.868 0.228 0.000 1.018 22 T HN 0.246 nan 8.240 nan 0.000 0.451 26 A N 3.031 125.810 122.820 -0.068 0.000 2.016 26 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 26 A C 1.567 179.106 177.584 -0.074 0.000 1.162 26 A CA 1.596 53.591 52.037 -0.069 0.000 0.662 26 A CB -0.588 18.387 19.000 -0.041 0.000 0.812 26 A HN 1.555 nan 8.150 nan 0.000 0.450 27 T N -2.120 112.395 114.554 -0.065 0.000 3.242 27 T HA 0.660 5.010 4.350 -0.000 0.000 0.253 27 T C 0.141 174.797 174.700 -0.074 0.000 0.946 27 T CA 0.144 62.206 62.100 -0.062 0.000 0.944 27 T CB -0.139 68.704 68.868 -0.042 0.000 1.122 27 T HN 0.489 nan 8.240 nan 0.000 0.546 28 A N 0.542 123.299 122.820 -0.105 0.000 2.310 28 A HA 0.853 5.173 4.320 -0.000 0.000 0.299 28 A C 1.633 179.132 177.584 -0.140 0.000 1.147 28 A CA -0.304 51.663 52.037 -0.117 0.000 0.818 28 A CB 0.425 19.341 19.000 -0.138 0.000 1.096 28 A HN 0.651 nan 8.150 nan 0.000 0.495 29 A N 2.049 124.804 122.820 -0.109 0.000 1.969 29 A HA 0.391 4.711 4.320 -0.000 0.000 0.218 29 A C 1.215 178.726 177.584 -0.122 0.000 1.169 29 A CA 1.669 53.650 52.037 -0.094 0.000 0.635 29 A CB -0.454 18.510 19.000 -0.060 0.000 0.810 29 A HN 1.586 nan 8.150 nan 0.000 0.445 30 G N -2.905 105.798 108.800 -0.162 0.000 2.658 30 G HA2 0.546 4.506 3.960 -0.000 0.000 0.292 30 G HA3 0.546 4.506 3.960 -0.000 0.000 0.292 30 G C -1.453 173.303 174.900 -0.241 0.000 1.320 30 G CA -0.615 44.413 45.100 -0.120 0.000 0.933 30 G HN 0.062 nan 8.290 nan 0.000 0.476 31 Y N 0.479 120.735 120.300 -0.074 0.000 2.352 31 Y HA 0.295 4.845 4.550 -0.000 0.000 0.339 31 Y C 0.196 176.071 175.900 -0.041 0.000 0.992 31 Y CA -0.929 57.140 58.100 -0.051 0.000 1.100 31 Y CB 1.599 40.012 38.460 -0.078 0.000 1.192 31 Y HN 0.325 nan 8.280 nan 0.000 0.458 32 D N 3.893 124.358 120.400 0.108 0.000 2.425 32 D HA 0.121 4.761 4.640 -0.000 0.000 0.247 32 D C -0.161 176.147 176.300 0.014 0.000 1.147 32 D CA 0.545 54.524 54.000 -0.035 0.000 0.879 32 D CB 1.122 41.812 40.800 -0.184 0.000 1.179 32 D HN 0.273 nan 8.370 nan 0.000 0.456 33 I N 2.392 122.923 120.570 -0.066 0.000 2.377 33 I HA 0.238 4.407 4.170 -0.000 0.000 0.293 33 I C -0.248 175.822 176.117 -0.078 0.000 0.987 33 I CA -0.681 60.654 61.300 0.058 0.000 1.185 33 I CB 0.596 38.663 38.000 0.112 0.000 1.341 33 I HN 0.222 nan 8.210 nan 0.000 0.455 34 Y N 3.021 123.361 120.300 0.067 0.000 2.409 34 Y HA 0.597 5.147 4.550 -0.000 0.000 0.339 34 Y C 0.764 176.692 175.900 0.046 0.000 1.033 34 Y CA -0.926 57.205 58.100 0.052 0.000 1.094 34 Y CB 1.762 40.247 38.460 0.043 0.000 1.210 34 Y HN 0.664 nan 8.280 nan 0.000 0.456 35 A N 1.115 124.030 122.820 0.158 0.000 2.511 35 A HA 0.267 4.587 4.320 -0.000 0.000 0.242 35 A C 0.843 178.488 177.584 0.101 0.000 1.069 35 A CA 0.245 52.342 52.037 0.100 0.000 0.763 35 A CB -0.034 18.994 19.000 0.048 0.000 1.001 35 A HN 0.905 nan 8.150 nan 0.000 0.498 36 S N 0.584 116.325 115.700 0.069 0.000 2.540 36 S HA 0.320 4.790 4.470 -0.000 0.000 0.218 36 S C 0.214 174.830 174.600 0.027 0.000 0.977 36 S CA 0.200 58.428 58.200 0.047 0.000 0.918 36 S CB -0.072 63.153 63.200 0.041 0.000 0.806 36 S HN 0.871 nan 8.310 nan 0.000 0.496 37 Q N 0.749 120.561 119.800 0.021 0.000 2.403 37 Q HA 0.277 4.617 4.340 -0.000 0.000 0.267 37 Q C -2.214 173.784 176.000 -0.004 0.000 0.991 37 Q CA -0.590 55.217 55.803 0.007 0.000 0.906 37 Q CB 1.237 29.979 28.738 0.006 0.000 1.422 37 Q HN 0.110 nan 8.270 nan 0.000 0.400 38 D N 2.340 122.732 120.400 -0.014 0.000 2.443 38 D HA 0.375 5.014 4.640 -0.000 0.000 0.239 38 D C -0.543 175.738 176.300 -0.033 0.000 1.136 38 D CA 0.674 54.655 54.000 -0.032 0.000 0.879 38 D CB 0.725 41.506 40.800 -0.032 0.000 1.195 38 D HN 0.450 nan 8.370 nan 0.000 0.443 39 I N 0.218 120.756 120.570 -0.052 0.000 2.908 39 I HA 0.217 4.387 4.170 -0.000 0.000 0.300 39 I C -1.244 174.834 176.117 -0.065 0.000 1.385 39 I CA -0.196 61.078 61.300 -0.042 0.000 1.004 39 I CB 2.452 40.437 38.000 -0.024 0.000 1.309 39 I HN 0.172 nan 8.210 nan 0.000 0.449 40 T N 6.752 121.285 114.554 -0.035 0.000 2.809 40 T HA 0.565 4.915 4.350 -0.000 0.000 0.284 40 T C -0.666 174.048 174.700 0.023 0.000 0.992 40 T CA -0.279 61.804 62.100 -0.028 0.000 0.957 40 T CB 0.881 69.738 68.868 -0.018 0.000 0.942 40 T HN 0.240 nan 8.240 nan 0.000 0.439 41 I N 5.737 126.355 120.570 0.081 0.000 2.291 41 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 41 I C -2.212 173.977 176.117 0.120 0.000 1.064 41 I CA -3.539 57.836 61.300 0.126 0.000 1.269 41 I CB 0.099 38.232 38.000 0.223 0.000 1.418 41 I HN 0.254 nan 8.210 nan 0.000 0.485 42 P HA 0.049 nan 4.420 nan 0.000 0.267 42 P C -0.057 177.284 177.300 0.069 0.000 1.200 42 P CA -0.263 62.876 63.100 0.064 0.000 0.772 42 P CB 0.570 32.296 31.700 0.044 0.000 0.855 43 A N 4.583 127.439 122.820 0.061 0.000 2.567 43 A HA 0.110 4.430 4.320 -0.000 0.000 0.240 43 A C 0.953 178.555 177.584 0.029 0.000 1.053 43 A CA 0.264 52.331 52.037 0.050 0.000 0.755 43 A CB -0.904 18.121 19.000 0.042 0.000 0.978 43 A HN 0.674 nan 8.150 nan 0.000 0.507 44 M N -0.231 119.376 119.600 0.012 0.000 2.393 44 M HA -0.190 4.290 4.480 -0.000 0.000 0.201 44 M C 0.487 176.776 176.300 -0.019 0.000 0.403 44 M CA 1.405 56.688 55.300 -0.027 0.000 0.471 44 M CB -2.584 30.005 32.600 -0.017 0.000 1.669 44 M HN 1.287 nan 8.290 nan 0.000 0.864 45 G N -0.116 108.694 108.800 0.017 0.000 2.975 45 G HA2 0.811 4.771 3.960 -0.000 0.000 0.291 45 G HA3 0.811 4.771 3.960 -0.000 0.000 0.291 45 G C -0.914 174.051 174.900 0.109 0.000 1.334 45 G CA -0.005 45.128 45.100 0.055 0.000 0.843 45 G HN 0.504 nan 8.290 nan 0.000 0.548 46 Q N -1.615 118.242 119.800 0.094 0.000 2.462 46 Q HA 0.733 5.073 4.340 -0.000 0.000 0.285 46 Q C -0.693 175.305 176.000 -0.003 0.000 1.035 46 Q CA -0.833 54.998 55.803 0.048 0.000 0.799 46 Q CB 2.039 30.817 28.738 0.066 0.000 1.452 46 Q HN 1.373 nan 8.270 nan 0.000 0.404 47 G N 0.498 109.265 108.800 -0.055 0.000 2.663 47 G HA2 0.586 4.546 3.960 -0.000 0.000 0.299 47 G HA3 0.586 4.546 3.960 -0.000 0.000 0.299 47 G C -1.962 172.900 174.900 -0.063 0.000 1.372 47 G CA -0.927 44.153 45.100 -0.033 0.000 0.781 47 G HN 0.674 nan 8.290 nan 0.000 0.491 48 M N 0.855 120.434 119.600 -0.035 0.000 2.327 48 M HA 0.636 5.116 4.480 -0.000 0.000 0.298 48 M C -1.445 174.849 176.300 -0.011 0.000 1.065 48 M CA -0.713 54.566 55.300 -0.035 0.000 0.916 48 M CB 2.149 34.730 32.600 -0.032 0.000 1.630 48 M HN 0.298 nan 8.290 nan 0.000 0.442 49 V N 3.391 123.304 119.914 -0.001 0.000 2.370 49 V HA 0.421 4.541 4.120 -0.000 0.000 0.279 49 V C 0.159 176.268 176.094 0.024 0.000 1.029 49 V CA -0.626 61.683 62.300 0.016 0.000 0.870 49 V CB 1.302 33.144 31.823 0.031 0.000 0.984 49 V HN 0.939 nan 8.190 nan 0.000 0.451 50 S N 2.920 118.635 115.700 0.024 0.000 2.592 50 S HA 0.317 4.787 4.470 -0.000 0.000 0.271 50 S C 1.186 175.817 174.600 0.051 0.000 1.326 50 S CA 0.200 58.419 58.200 0.033 0.000 1.024 50 S CB 1.309 64.523 63.200 0.023 0.000 0.921 50 S HN 1.046 nan 8.310 nan 0.000 0.527 51 T N -2.163 112.428 114.554 0.061 0.000 2.980 51 T HA 0.173 4.523 4.350 -0.000 0.000 0.252 51 T C -0.114 174.628 174.700 0.069 0.000 0.962 51 T CA 0.045 62.197 62.100 0.087 0.000 0.932 51 T CB -0.153 68.787 68.868 0.120 0.000 1.188 51 T HN 0.487 nan 8.240 nan 0.000 0.500 52 D N 1.814 122.242 120.400 0.046 0.000 2.811 52 D HA -0.135 4.505 4.640 -0.000 0.000 0.231 52 D C 0.106 176.424 176.300 0.031 0.000 1.157 52 D CA 1.229 55.245 54.000 0.028 0.000 0.716 52 D CB -1.758 39.053 40.800 0.019 0.000 1.077 52 D HN 0.891 nan 8.370 nan 0.000 0.428 53 I N -4.078 116.522 120.570 0.049 0.000 2.740 53 I HA 0.658 4.828 4.170 -0.000 0.000 0.303 53 I C -0.142 175.980 176.117 0.008 0.000 1.044 53 I CA -0.752 60.583 61.300 0.058 0.000 1.064 53 I CB 2.464 40.545 38.000 0.134 0.000 1.249 53 I HN -0.231 nan 8.210 nan 0.000 0.433 54 S N 3.600 119.287 115.700 -0.021 0.000 2.607 54 S HA 0.850 5.319 4.470 -0.000 0.000 0.303 54 S C -0.873 173.718 174.600 -0.015 0.000 1.086 54 S CA -0.540 57.581 58.200 -0.132 0.000 0.995 54 S CB 1.610 64.710 63.200 -0.166 0.000 1.084 54 S HN 0.630 nan 8.310 nan 0.000 0.507 55 F N -1.344 118.605 119.950 -0.002 0.000 2.619 55 F HA 0.682 5.209 4.527 -0.000 0.000 0.308 55 F C -0.659 175.140 175.800 -0.002 0.000 1.097 55 F CA -0.917 57.074 58.000 -0.015 0.000 0.953 55 F CB 1.032 40.011 39.000 -0.035 0.000 1.287 55 F HN 0.296 nan 8.300 nan 0.000 0.446 56 T N 3.243 117.934 114.554 0.228 0.000 2.770 56 T HA 0.519 4.869 4.350 -0.000 0.000 0.297 56 T C 0.097 174.900 174.700 0.172 0.000 0.997 56 T CA -0.683 61.519 62.100 0.170 0.000 0.949 56 T CB 0.888 69.803 68.868 0.078 0.000 0.941 56 T HN 0.760 nan 8.240 nan 0.000 0.457 57 V N 2.430 122.469 119.914 0.209 0.000 3.133 57 V HA 0.525 4.645 4.120 -0.000 0.000 0.305 57 V C -2.518 173.610 176.094 0.057 0.000 1.084 57 V CA -2.425 59.930 62.300 0.091 0.000 1.089 57 V CB -0.190 31.697 31.823 0.105 0.000 1.073 57 V HN 0.478 nan 8.190 nan 0.000 0.477 58 P HA 0.197 nan 4.420 nan 0.000 0.270 58 P C -0.266 177.059 177.300 0.041 0.000 1.223 58 P CA -0.264 62.850 63.100 0.024 0.000 0.785 58 P CB 0.259 31.966 31.700 0.012 0.000 0.923 59 V N 1.514 121.451 119.914 0.038 0.000 2.843 59 V HA 0.155 4.275 4.120 -0.000 0.000 0.305 59 V C 1.768 177.889 176.094 0.045 0.000 1.120 59 V CA 1.829 64.154 62.300 0.042 0.000 1.254 59 V CB -0.897 30.947 31.823 0.033 0.000 0.901 59 V HN 1.054 nan 8.190 nan 0.000 0.503 60 G N 3.041 111.874 108.800 0.055 0.000 2.159 60 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.256 60 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.256 60 G C 0.231 175.176 174.900 0.074 0.000 0.977 60 G CA 0.555 45.690 45.100 0.058 0.000 0.652 60 G HN 1.467 nan 8.290 nan 0.000 0.531 61 T N -2.147 112.459 114.554 0.086 0.000 2.887 61 T HA 0.775 5.125 4.350 -0.000 0.000 0.292 61 T C -0.368 174.446 174.700 0.189 0.000 1.087 61 T CA -0.254 61.904 62.100 0.098 0.000 1.009 61 T CB 2.589 71.465 68.868 0.015 0.000 1.203 61 T HN 1.499 nan 8.240 nan 0.000 0.518 62 Y N -0.784 119.550 120.300 0.056 0.000 2.630 62 Y HA 0.850 5.400 4.550 -0.000 0.000 0.337 62 Y C -0.016 175.939 175.900 0.092 0.000 1.051 62 Y CA -1.703 56.444 58.100 0.079 0.000 1.121 62 Y CB 0.816 39.316 38.460 0.066 0.000 1.299 62 Y HN 0.964 nan 8.280 nan 0.000 0.498 63 G N 1.930 110.784 108.800 0.090 0.000 2.329 63 G HA2 0.432 4.392 3.960 -0.000 0.000 0.309 63 G HA3 0.432 4.392 3.960 -0.000 0.000 0.309 63 G C -1.102 173.792 174.900 -0.009 0.000 1.110 63 G CA -1.034 44.063 45.100 -0.003 0.000 0.923 63 G HN 0.781 nan 8.290 nan 0.000 0.430 64 R N 3.159 123.511 120.500 -0.245 0.000 2.221 64 R HA 0.349 4.689 4.340 -0.000 0.000 0.327 64 R C -0.155 176.175 176.300 0.050 0.000 1.033 64 R CA -0.648 55.440 56.100 -0.020 0.000 0.887 64 R CB 0.518 30.766 30.300 -0.086 0.000 1.057 64 R HN 0.444 nan 8.270 nan 0.000 0.455 65 I N 4.519 125.159 120.570 0.118 0.000 2.347 65 I HA 0.197 4.367 4.170 -0.000 0.000 0.294 65 I C 0.183 176.343 176.117 0.073 0.000 1.090 65 I CA 0.217 61.576 61.300 0.099 0.000 1.314 65 I CB 1.202 39.272 38.000 0.118 0.000 1.423 65 I HN 0.653 nan 8.210 nan 0.000 0.503 66 A N 9.040 131.889 122.820 0.049 0.000 2.354 66 A HA 0.887 5.207 4.320 -0.000 0.000 0.321 66 A C -2.633 174.967 177.584 0.026 0.000 1.125 66 A CA -1.785 50.275 52.037 0.038 0.000 0.799 66 A CB 0.998 20.011 19.000 0.021 0.000 1.293 66 A HN 0.360 nan 8.150 nan 0.000 0.452 67 P HA 0.224 nan 4.420 nan 0.000 0.271 67 P C -0.763 176.533 177.300 -0.007 0.000 1.218 67 P CA -0.167 62.939 63.100 0.010 0.000 0.780 67 P CB 0.450 32.154 31.700 0.008 0.000 0.901 68 R N 1.291 121.783 120.500 -0.014 0.000 2.389 68 R HA 0.172 4.512 4.340 -0.000 0.000 0.295 68 R C 1.465 177.747 176.300 -0.030 0.000 1.075 68 R CA -0.132 55.953 56.100 -0.024 0.000 1.005 68 R CB 0.097 30.384 30.300 -0.022 0.000 0.987 68 R HN 0.484 nan 8.270 nan 0.000 0.452 69 S N 2.086 117.768 115.700 -0.029 0.000 2.368 69 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 69 S C 1.936 176.514 174.600 -0.037 0.000 1.030 69 S CA 1.576 59.756 58.200 -0.032 0.000 0.999 69 S CB -0.112 63.071 63.200 -0.028 0.000 0.844 69 S HN 0.916 nan 8.310 nan 0.000 0.459 70 G N 1.734 110.516 108.800 -0.031 0.000 2.421 70 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 70 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 70 G C 1.309 176.183 174.900 -0.043 0.000 1.171 70 G CA 0.542 45.626 45.100 -0.027 0.000 0.775 70 G HN 0.432 nan 8.290 nan 0.000 0.543 71 L N 0.673 121.862 121.223 -0.058 0.000 2.083 71 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 71 L C 3.400 180.167 176.870 -0.171 0.000 1.083 71 L CA 0.980 55.737 54.840 -0.138 0.000 0.752 71 L CB -0.515 41.459 42.059 -0.142 0.000 0.899 71 L HN 0.329 nan 8.230 nan 0.000 0.433 72 A N -0.197 122.559 122.820 -0.107 0.000 1.902 72 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 72 A C 2.296 179.828 177.584 -0.087 0.000 1.181 72 A CA 1.811 53.791 52.037 -0.094 0.000 0.623 72 A CB -0.632 18.327 19.000 -0.068 0.000 0.818 72 A HN 0.215 nan 8.150 nan 0.000 0.443 73 V N -0.493 119.379 119.914 -0.069 0.000 2.446 73 V HA -0.124 3.995 4.120 -0.000 0.000 0.244 73 V C 2.355 178.420 176.094 -0.049 0.000 1.039 73 V CA 2.039 64.307 62.300 -0.053 0.000 1.045 73 V CB -0.485 31.315 31.823 -0.038 0.000 0.681 73 V HN 0.485 nan 8.190 nan 0.000 0.459 74 K N 0.002 120.369 120.400 -0.055 0.000 2.186 74 K HA 0.057 4.377 4.320 -0.000 0.000 0.202 74 K C 1.161 177.726 176.600 -0.058 0.000 1.052 74 K CA 0.942 57.206 56.287 -0.039 0.000 0.965 74 K CB 0.089 32.577 32.500 -0.020 0.000 0.746 74 K HN 0.425 nan 8.250 nan 0.000 0.457 75 N N -1.109 117.511 118.700 -0.132 0.000 2.118 75 N HA 0.040 4.780 4.740 -0.000 0.000 0.226 75 N C 0.247 175.644 175.510 -0.189 0.000 1.305 75 N CA 0.611 53.537 53.050 -0.206 0.000 0.890 75 N CB 1.874 40.038 38.487 -0.539 0.000 1.118 75 N HN 0.208 nan 8.380 nan 0.000 0.511 76 G N 1.804 110.532 108.800 -0.120 0.000 2.225 76 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 76 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 76 G C 0.042 174.933 174.900 -0.015 0.000 1.024 76 G CA 0.011 45.082 45.100 -0.048 0.000 0.784 76 G HN 0.222 nan 8.290 nan 0.000 0.507 77 I N -0.084 120.410 120.570 -0.128 0.000 2.474 77 I HA 0.466 4.636 4.170 -0.000 0.000 0.287 77 I C 0.464 176.591 176.117 0.018 0.000 1.048 77 I CA -0.220 61.025 61.300 -0.091 0.000 1.383 77 I CB 1.458 39.276 38.000 -0.304 0.000 1.412 77 I HN 0.379 nan 8.210 nan 0.000 0.531 78 Q N 4.215 124.105 119.800 0.149 0.000 2.347 78 Q HA 0.391 4.731 4.340 -0.000 0.000 0.271 78 Q C -0.638 175.472 176.000 0.184 0.000 1.064 78 Q CA -0.671 55.242 55.803 0.183 0.000 0.800 78 Q CB 1.740 30.660 28.738 0.302 0.000 1.304 78 Q HN 0.777 nan 8.270 nan 0.000 0.438 79 T N 0.464 115.088 114.554 0.117 0.000 2.884 79 T HA 0.706 5.056 4.350 -0.000 0.000 0.298 79 T C 0.503 175.279 174.700 0.126 0.000 0.998 79 T CA -0.086 62.052 62.100 0.064 0.000 1.124 79 T CB 1.061 69.960 68.868 0.051 0.000 0.931 79 T HN 0.638 nan 8.240 nan 0.000 0.531 80 G N 0.506 109.281 108.800 -0.041 0.000 2.820 80 G HA2 0.709 4.669 3.960 -0.000 0.000 0.291 80 G HA3 0.709 4.669 3.960 -0.000 0.000 0.291 80 G C 0.497 175.416 174.900 0.032 0.000 1.323 80 G CA -0.451 44.705 45.100 0.092 0.000 1.055 80 G HN 1.440 nan 8.290 nan 0.000 0.520 81 A N -1.261 121.606 122.820 0.079 0.000 5.393 81 A HA 0.242 4.562 4.320 -0.000 0.000 0.342 81 A C 2.186 179.802 177.584 0.053 0.000 1.698 81 A CA 3.555 55.616 52.037 0.041 0.000 0.727 81 A CB -1.337 17.654 19.000 -0.016 0.000 1.446 81 A HN 2.920 nan 8.150 nan 0.000 0.408 82 G N -4.493 104.329 108.800 0.036 0.000 2.192 82 G HA2 0.172 4.131 3.960 -0.000 0.000 0.193 82 G HA3 0.172 4.131 3.960 -0.000 0.000 0.193 82 G C 0.190 175.180 174.900 0.151 0.000 0.999 82 G CA 0.599 45.749 45.100 0.083 0.000 0.659 82 G HN 1.922 nan 8.290 nan 0.000 0.503 83 V N 1.941 121.921 119.914 0.111 0.000 2.334 83 V HA 0.530 4.650 4.120 -0.000 0.000 0.267 83 V C 0.473 176.635 176.094 0.113 0.000 1.040 83 V CA -0.605 61.797 62.300 0.170 0.000 0.866 83 V CB 1.501 33.295 31.823 -0.049 0.000 1.019 83 V HN 0.261 nan 8.190 nan 0.000 0.468 84 V N 4.772 124.836 119.914 0.249 0.000 2.328 84 V HA 0.333 4.452 4.120 -0.000 0.000 0.278 84 V C 0.147 176.382 176.094 0.235 0.000 1.021 84 V CA -0.770 61.615 62.300 0.142 0.000 0.838 84 V CB 1.220 33.165 31.823 0.203 0.000 0.999 84 V HN 0.753 nan 8.190 nan 0.000 0.447 85 D N 3.079 123.559 120.400 0.133 0.000 2.362 85 D HA 0.101 4.741 4.640 -0.000 0.000 0.242 85 D C 1.167 177.582 176.300 0.192 0.000 1.132 85 D CA -0.228 53.864 54.000 0.153 0.000 0.907 85 D CB 1.346 42.202 40.800 0.092 0.000 1.195 85 D HN 0.442 nan 8.370 nan 0.000 0.429 86 R N 0.833 121.436 120.500 0.172 0.000 2.193 86 R HA -0.156 4.184 4.340 -0.000 0.000 0.229 86 R C 0.782 177.152 176.300 0.115 0.000 1.110 86 R CA 1.442 57.633 56.100 0.151 0.000 0.988 86 R CB 0.160 30.533 30.300 0.121 0.000 0.871 86 R HN 0.418 nan 8.270 nan 0.000 0.458 87 D N -1.607 118.857 120.400 0.106 0.000 2.339 87 D HA -0.137 4.502 4.640 -0.000 0.000 0.217 87 D C -0.172 176.175 176.300 0.079 0.000 1.050 87 D CA -0.288 53.756 54.000 0.072 0.000 0.856 87 D CB -0.486 40.348 40.800 0.056 0.000 0.922 87 D HN 0.159 nan 8.370 nan 0.000 0.518 88 Y N 2.344 122.630 120.300 -0.023 0.000 2.677 88 Y HA 0.202 4.752 4.550 -0.000 0.000 0.335 88 Y C 1.202 177.043 175.900 -0.097 0.000 1.162 88 Y CA 0.350 58.411 58.100 -0.064 0.000 1.483 88 Y CB 0.740 39.149 38.460 -0.085 0.000 1.209 88 Y HN 0.014 nan 8.280 nan 0.000 0.528 89 T N 1.678 115.873 114.554 -0.597 0.000 3.132 89 T HA 0.377 4.727 4.350 -0.000 0.000 0.274 89 T C 0.878 175.148 174.700 -0.717 0.000 1.011 89 T CA 0.050 61.831 62.100 -0.531 0.000 0.899 89 T CB -0.351 68.362 68.868 -0.260 0.000 1.089 89 T HN 0.710 nan 8.240 nan 0.000 0.543 90 G N 0.738 108.706 108.800 -1.386 0.000 2.570 90 G HA2 0.353 4.313 3.960 -0.000 0.000 0.276 90 G HA3 0.353 4.313 3.960 -0.000 0.000 0.276 90 G C -0.530 174.108 174.900 -0.438 0.000 1.346 90 G CA -0.710 43.899 45.100 -0.818 0.000 1.034 90 G HN 0.520 nan 8.290 nan 0.000 0.512 91 E N -1.065 119.071 120.200 -0.106 0.000 2.338 91 E HA 0.245 4.594 4.350 -0.000 0.000 0.272 91 E C -0.356 176.318 176.600 0.122 0.000 1.029 91 E CA -0.498 55.895 56.400 -0.012 0.000 0.872 91 E CB 0.896 30.602 29.700 0.011 0.000 1.015 91 E HN 0.057 nan 8.360 nan 0.000 0.417 92 V N 6.107 126.059 119.914 0.062 0.000 2.455 92 V HA 0.136 4.256 4.120 -0.000 0.000 0.273 92 V C 0.290 176.425 176.094 0.068 0.000 1.045 92 V CA 0.035 62.376 62.300 0.068 0.000 0.976 92 V CB 0.649 32.452 31.823 -0.033 0.000 0.993 92 V HN 0.556 nan 8.190 nan 0.000 0.475 93 K N 3.817 124.245 120.400 0.046 0.000 2.259 93 K HA 0.678 4.998 4.320 -0.000 0.000 0.249 93 K C -1.152 175.457 176.600 0.015 0.000 0.942 93 K CA -0.806 55.499 56.287 0.030 0.000 0.816 93 K CB 2.739 35.246 32.500 0.013 0.000 1.155 93 K HN 0.357 nan 8.250 nan 0.000 0.428 94 V N 2.433 122.356 119.914 0.015 0.000 2.347 94 V HA 0.161 4.280 4.120 -0.000 0.000 0.280 94 V C 0.013 176.081 176.094 -0.045 0.000 1.021 94 V CA -1.008 61.295 62.300 0.004 0.000 0.847 94 V CB 1.561 33.403 31.823 0.031 0.000 0.990 94 V HN 0.436 nan 8.190 nan 0.000 0.444 95 V N 7.227 127.085 119.914 -0.094 0.000 2.508 95 V HA 0.330 4.449 4.120 -0.000 0.000 0.281 95 V C 0.064 175.993 176.094 -0.275 0.000 1.041 95 V CA 0.019 62.192 62.300 -0.212 0.000 1.016 95 V CB 0.873 32.525 31.823 -0.285 0.000 0.984 95 V HN 0.600 nan 8.190 nan 0.000 0.478 96 L N 5.317 126.365 121.223 -0.291 0.000 2.381 96 L HA 0.633 4.973 4.340 -0.000 0.000 0.268 96 L C -0.890 175.780 176.870 -0.334 0.000 0.997 96 L CA -0.364 54.340 54.840 -0.227 0.000 0.818 96 L CB 2.142 44.193 42.059 -0.014 0.000 1.310 96 L HN 0.446 nan 8.230 nan 0.000 0.416 97 F N 1.158 121.131 119.950 0.039 0.000 2.443 97 F HA 0.378 4.905 4.527 -0.000 0.000 0.335 97 F C 0.359 176.162 175.800 0.005 0.000 1.104 97 F CA -0.643 57.352 58.000 -0.009 0.000 1.013 97 F CB 1.605 40.585 39.000 -0.032 0.000 1.136 97 F HN 0.393 nan 8.300 nan 0.000 0.470 98 N N 2.108 120.895 118.700 0.145 0.000 2.476 98 N HA 0.163 4.903 4.740 -0.000 0.000 0.257 98 N C 0.082 175.602 175.510 0.016 0.000 0.970 98 N CA -0.341 52.763 53.050 0.090 0.000 0.938 98 N CB 0.336 38.876 38.487 0.088 0.000 1.144 98 N HN 0.620 nan 8.380 nan 0.000 0.500 99 H N 0.343 119.431 119.070 0.030 0.000 2.539 99 H HA 0.074 4.629 4.556 -0.000 0.000 0.267 99 H C 0.620 175.947 175.328 -0.001 0.000 0.982 99 H CA 0.068 56.121 56.048 0.009 0.000 1.146 99 H CB 0.599 30.355 29.762 -0.009 0.000 1.382 99 H HN 0.574 nan 8.280 nan 0.000 0.577 100 S N 0.367 116.127 115.700 0.101 0.000 2.661 100 S HA 0.050 4.520 4.470 -0.000 0.000 0.265 100 S C 1.198 175.826 174.600 0.046 0.000 1.225 100 S CA -0.688 57.547 58.200 0.058 0.000 0.986 100 S CB 1.444 64.665 63.200 0.034 0.000 1.008 100 S HN 0.044 nan 8.310 nan 0.000 0.565 101 Q N -0.174 119.649 119.800 0.038 0.000 2.451 101 Q HA 0.242 4.582 4.340 -0.000 0.000 0.206 101 Q C -0.185 175.839 176.000 0.040 0.000 0.947 101 Q CA 0.744 56.567 55.803 0.034 0.000 0.937 101 Q CB -0.230 28.524 28.738 0.027 0.000 1.025 101 Q HN 0.543 nan 8.270 nan 0.000 0.511 102 R N 0.696 121.228 120.500 0.052 0.000 2.494 102 R HA 0.254 4.594 4.340 -0.000 0.000 0.305 102 R C -0.771 175.586 176.300 0.094 0.000 0.959 102 R CA -0.660 55.479 56.100 0.065 0.000 0.864 102 R CB 1.223 31.565 30.300 0.070 0.000 1.159 102 R HN -0.093 nan 8.270 nan 0.000 0.446 103 D N 1.764 122.219 120.400 0.090 0.000 2.478 103 D HA -0.110 4.530 4.640 -0.000 0.000 0.234 103 D C -0.734 175.679 176.300 0.188 0.000 1.154 103 D CA 0.731 54.798 54.000 0.113 0.000 0.874 103 D CB 0.436 41.278 40.800 0.071 0.000 1.198 103 D HN 0.351 nan 8.370 nan 0.000 0.455 104 F N 1.220 121.181 119.950 0.019 0.000 2.325 104 F HA 0.456 4.983 4.527 -0.000 0.000 0.369 104 F C -0.206 175.602 175.800 0.014 0.000 1.095 104 F CA -0.864 57.147 58.000 0.018 0.000 1.082 104 F CB 0.637 39.651 39.000 0.023 0.000 1.289 104 F HN 0.297 nan 8.300 nan 0.000 0.462 105 A N 7.526 130.164 122.820 -0.302 0.000 2.328 105 A HA 0.648 4.968 4.320 -0.000 0.000 0.284 105 A C -0.688 176.545 177.584 -0.585 0.000 1.160 105 A CA -0.376 51.474 52.037 -0.311 0.000 0.818 105 A CB 0.337 19.241 19.000 -0.160 0.000 1.087 105 A HN 0.796 nan 8.150 nan 0.000 0.504 106 I N 2.619 122.932 120.570 -0.428 0.000 2.509 106 I HA 0.341 4.510 4.170 -0.000 0.000 0.293 106 I C -0.195 175.815 176.117 -0.179 0.000 1.020 106 I CA -0.672 60.402 61.300 -0.376 0.000 1.088 106 I CB 2.120 39.940 38.000 -0.300 0.000 1.267 106 I HN 0.545 nan 8.210 nan 0.000 0.430 107 K N 4.953 125.277 120.400 -0.126 0.000 2.203 107 K HA 0.337 4.657 4.320 -0.000 0.000 0.251 107 K C -0.471 176.115 176.600 -0.023 0.000 0.944 107 K CA -1.042 55.208 56.287 -0.062 0.000 0.829 107 K CB 1.962 34.435 32.500 -0.045 0.000 1.125 107 K HN 0.475 nan 8.250 nan 0.000 0.430 108 K N 0.604 121.001 120.400 -0.005 0.000 2.477 108 K HA -0.160 4.160 4.320 -0.000 0.000 0.275 108 K C 0.634 177.261 176.600 0.045 0.000 1.054 108 K CA 1.688 57.989 56.287 0.022 0.000 1.135 108 K CB -0.319 32.190 32.500 0.014 0.000 0.854 108 K HN 0.873 nan 8.250 nan 0.000 0.484 109 G N 3.306 112.162 108.800 0.093 0.000 2.213 109 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.226 109 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.226 109 G C -0.441 174.598 174.900 0.232 0.000 0.992 109 G CA 0.049 45.242 45.100 0.155 0.000 0.632 109 G HN 0.702 nan 8.290 nan 0.000 0.511 110 D N 0.984 121.457 120.400 0.120 0.000 2.345 110 D HA 0.468 5.108 4.640 -0.000 0.000 0.247 110 D C 0.975 177.278 176.300 0.005 0.000 1.108 110 D CA -0.106 53.931 54.000 0.061 0.000 0.894 110 D CB 0.562 41.360 40.800 -0.004 0.000 1.203 110 D HN 0.344 nan 8.370 nan 0.000 0.430 111 R N 1.027 121.453 120.500 -0.123 0.000 2.347 111 R HA 0.211 4.551 4.340 -0.000 0.000 0.304 111 R C 0.901 177.149 176.300 -0.086 0.000 1.072 111 R CA -0.269 55.653 56.100 -0.297 0.000 0.980 111 R CB 0.815 30.876 30.300 -0.398 0.000 0.986 111 R HN 0.309 nan 8.270 nan 0.000 0.448 112 V N -1.240 118.642 119.914 -0.053 0.000 3.548 112 V HA 0.566 4.686 4.120 -0.000 0.000 0.279 112 V C 0.304 176.421 176.094 0.039 0.000 1.446 112 V CA 0.399 62.733 62.300 0.056 0.000 1.023 112 V CB 0.351 32.221 31.823 0.077 0.000 0.820 112 V HN 0.717 nan 8.190 nan 0.000 0.438 113 A N 0.838 123.655 122.820 -0.005 0.000 2.564 113 A HA 0.764 5.083 4.320 -0.000 0.000 0.291 113 A C -1.502 176.074 177.584 -0.014 0.000 1.102 113 A CA -0.476 51.565 52.037 0.006 0.000 0.660 113 A CB 1.236 20.257 19.000 0.036 0.000 1.283 113 A HN 0.560 nan 8.150 nan 0.000 0.430 114 Q N 0.036 119.838 119.800 0.004 0.000 2.377 114 Q HA 0.758 5.098 4.340 -0.000 0.000 0.271 114 Q C -1.375 174.645 176.000 0.033 0.000 1.077 114 Q CA -0.885 54.925 55.803 0.011 0.000 0.820 114 Q CB 2.119 30.852 28.738 -0.008 0.000 1.347 114 Q HN 0.902 nan 8.270 nan 0.000 0.444 115 L N 2.785 124.038 121.223 0.050 0.000 2.275 115 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 115 L C -1.468 175.425 176.870 0.038 0.000 1.046 115 L CA -0.335 54.505 54.840 0.001 0.000 0.805 115 L CB 0.900 42.865 42.059 -0.158 0.000 1.193 115 L HN 0.713 nan 8.230 nan 0.000 0.426 116 I N 6.093 126.642 120.570 -0.034 0.000 2.406 116 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 116 I C -0.416 175.619 176.117 -0.135 0.000 0.999 116 I CA -0.651 60.623 61.300 -0.043 0.000 1.124 116 I CB 1.686 39.649 38.000 -0.062 0.000 1.289 116 I HN 0.492 nan 8.210 nan 0.000 0.441 117 L N 6.452 127.629 121.223 -0.076 0.000 2.415 117 L HA 0.173 4.513 4.340 -0.000 0.000 0.269 117 L C 0.267 177.052 176.870 -0.142 0.000 1.244 117 L CA -0.214 54.553 54.840 -0.121 0.000 1.113 117 L CB -0.810 41.224 42.059 -0.042 0.000 1.352 117 L HN 0.510 nan 8.230 nan 0.000 0.433 118 E N 3.438 123.463 120.200 -0.292 0.000 2.299 118 E HA 0.117 4.467 4.350 -0.000 0.000 0.272 118 E C -0.159 176.401 176.600 -0.066 0.000 1.043 118 E CA -0.091 56.176 56.400 -0.221 0.000 0.895 118 E CB 0.998 30.453 29.700 -0.408 0.000 1.011 118 E HN 0.364 nan 8.360 nan 0.000 0.432 119 K N 3.376 123.780 120.400 0.007 0.000 2.368 119 K HA 0.289 4.609 4.320 -0.000 0.000 0.282 119 K C 0.487 177.145 176.600 0.097 0.000 1.035 119 K CA 0.049 56.366 56.287 0.050 0.000 0.973 119 K CB 0.419 32.938 32.500 0.032 0.000 0.957 119 K HN 0.500 nan 8.250 nan 0.000 0.474 120 I N -1.630 119.008 120.570 0.114 0.000 3.095 120 I HA 0.379 4.549 4.170 -0.000 0.000 0.310 120 I C -0.788 175.376 176.117 0.079 0.000 1.196 120 I CA -1.358 60.016 61.300 0.123 0.000 0.985 120 I CB 1.885 39.998 38.000 0.188 0.000 1.250 120 I HN 0.066 nan 8.210 nan 0.000 0.446 121 V N 3.420 123.369 119.914 0.058 0.000 2.368 121 V HA 0.175 4.294 4.120 -0.000 0.000 0.266 121 V C -0.005 176.111 176.094 0.036 0.000 1.045 121 V CA 0.015 62.340 62.300 0.041 0.000 0.899 121 V CB 0.580 32.420 31.823 0.029 0.000 1.006 121 V HN 0.950 nan 8.190 nan 0.000 0.470 122 D N 2.193 122.616 120.400 0.039 0.000 2.398 122 D HA 0.002 4.641 4.640 -0.000 0.000 0.210 122 D C 0.557 176.870 176.300 0.022 0.000 1.094 122 D CA 0.043 54.062 54.000 0.031 0.000 0.839 122 D CB 0.270 41.097 40.800 0.046 0.000 0.963 122 D HN 0.610 nan 8.370 nan 0.000 0.506 123 D N 0.261 120.674 120.400 0.021 0.000 2.696 123 D HA 0.315 4.955 4.640 -0.000 0.000 0.269 123 D C -0.034 176.274 176.300 0.013 0.000 1.319 123 D CA -0.792 53.218 54.000 0.017 0.000 0.826 123 D CB -0.242 40.569 40.800 0.018 0.000 1.086 123 D HN 0.175 nan 8.370 nan 0.000 0.481 124 A N 1.337 124.164 122.820 0.011 0.000 2.401 124 A HA 0.373 4.693 4.320 -0.000 0.000 0.259 124 A C 0.786 178.374 177.584 0.006 0.000 1.103 124 A CA -0.610 51.432 52.037 0.009 0.000 0.789 124 A CB 0.333 19.337 19.000 0.008 0.000 1.035 124 A HN 0.341 nan 8.150 nan 0.000 0.491 125 Q N 2.484 122.287 119.800 0.006 0.000 2.314 125 Q HA 0.417 4.757 4.340 -0.000 0.000 0.258 125 Q C -0.840 175.162 176.000 0.003 0.000 0.954 125 Q CA 0.097 55.902 55.803 0.005 0.000 0.890 125 Q CB 0.617 29.358 28.738 0.005 0.000 1.210 125 Q HN 0.591 nan 8.270 nan 0.000 0.410 126 I N 2.067 122.638 120.570 0.002 0.000 2.428 126 I HA 0.354 4.523 4.170 -0.000 0.000 0.289 126 I C -0.394 175.724 176.117 0.001 0.000 1.019 126 I CA -1.012 60.288 61.300 0.001 0.000 1.351 126 I CB 1.387 39.387 38.000 -0.001 0.000 1.412 126 I HN 0.376 nan 8.210 nan 0.000 0.513 127 V N 6.811 126.726 119.914 0.001 0.000 2.668 127 V HA 0.281 4.401 4.120 -0.000 0.000 0.304 127 V C -0.363 175.732 176.094 0.001 0.000 1.071 127 V CA -0.592 61.709 62.300 0.001 0.000 0.894 127 V CB 2.586 34.410 31.823 0.002 0.000 1.008 127 V HN 0.418 nan 8.190 nan 0.000 0.425 128 V N 6.268 126.182 119.914 0.000 0.000 2.370 128 V HA 0.607 4.727 4.120 -0.000 0.000 0.279 128 V C -0.065 176.030 176.094 0.000 0.000 1.029 128 V CA -0.386 61.914 62.300 0.000 0.000 0.870 128 V CB 1.745 33.568 31.823 -0.000 0.000 0.984 128 V HN 0.733 nan 8.190 nan 0.000 0.451 129 V N 1.238 121.152 119.914 0.000 0.000 2.960 129 V HA 0.631 4.750 4.120 -0.000 0.000 0.315 129 V C 0.633 176.727 176.094 0.000 0.000 1.087 129 V CA -0.627 61.674 62.300 0.000 0.000 0.982 129 V CB 2.042 33.865 31.823 0.001 0.000 1.039 129 V HN 0.608 nan 8.190 nan 0.000 0.437 130 D N 1.878 122.278 120.400 0.000 0.000 2.097 130 D HA -0.004 4.636 4.640 -0.000 0.000 0.195 130 D C 1.065 177.365 176.300 0.000 0.000 0.989 130 D CA 2.195 56.195 54.000 0.000 0.000 0.827 130 D CB 0.096 40.897 40.800 0.000 0.000 0.966 130 D HN 0.951 nan 8.370 nan 0.000 0.456 131 S N -1.214 114.486 115.700 0.000 0.000 2.570 131 S HA 0.569 5.038 4.470 -0.000 0.000 0.270 131 S C -0.561 174.039 174.600 0.000 0.000 1.149 131 S CA -1.039 57.161 58.200 0.000 0.000 0.837 131 S CB 1.536 64.736 63.200 0.000 0.000 1.124 131 S HN 0.002 nan 8.310 nan 0.000 0.465 132 L N 0.000 121.223 121.223 0.000 0.000 2.949 132 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 132 L CA 0.000 54.840 54.840 0.001 0.000 0.813 132 L CB 0.000 42.059 42.059 0.001 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502