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 2jb6_1_L DATA FIRST_RESID 4 DATA SEQUENCE LTQPASVSGS PGQSITIScT GTSSDVGSNN YVSWYQQHPG KAPKLMIYGG DATA SEQUENCE SNRPSGVSNR FSGSKSGNTA SLTISGLQAE DEADYYcRSW DSNLSYSVFG DATA SEQUENCE GGTKLTVLGQ PKAAPSVTLF PPSSEELQAN KATLVcLISD FYPGAVTVAW DATA SEQUENCE KADSSPVKAG VETTTPSKQS NNKYAASSYL SLTPEQWKSH RSYScQVTHE DATA SEQUENCE GSTVEKTVAP T 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.899 176.870 0.048 0.000 1.165 4 L CA 0.000 54.858 54.840 0.029 0.000 0.813 4 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 5 T N 2.611 117.194 114.554 0.049 0.000 2.738 5 T HA 0.343 4.693 4.350 0.000 0.000 0.293 5 T C -0.139 174.608 174.700 0.078 0.000 0.913 5 T CA -0.272 61.864 62.100 0.059 0.000 1.103 5 T CB 0.431 69.330 68.868 0.051 0.000 0.880 5 T HN 0.536 nan 8.240 nan 0.000 0.526 6 Q N 3.424 123.277 119.800 0.088 0.000 2.359 6 Q HA 0.644 4.984 4.340 0.000 0.000 0.275 6 Q C -2.779 173.272 176.000 0.086 0.000 1.082 6 Q CA -2.632 53.239 55.803 0.113 0.000 0.849 6 Q CB 0.949 29.782 28.738 0.158 0.000 1.377 6 Q HN 0.276 nan 8.270 nan 0.000 0.452 7 P HA 0.076 nan 4.420 nan 0.000 0.275 7 P C -0.157 177.175 177.300 0.052 0.000 1.228 7 P CA -0.045 63.091 63.100 0.060 0.000 0.786 7 P CB 1.073 32.805 31.700 0.053 0.000 0.927 8 A N 2.719 125.564 122.820 0.042 0.000 1.908 8 A HA -0.048 4.272 4.320 0.000 0.000 0.218 8 A C 1.068 178.671 177.584 0.033 0.000 1.181 8 A CA 1.961 54.019 52.037 0.035 0.000 0.627 8 A CB -0.871 18.150 19.000 0.035 0.000 0.818 8 A HN 0.782 nan 8.150 nan 0.000 0.445 9 S N -2.392 113.332 115.700 0.039 0.000 2.537 9 S HA 0.586 5.056 4.470 0.000 0.000 0.270 9 S C -0.829 173.797 174.600 0.042 0.000 1.142 9 S CA -0.108 58.119 58.200 0.044 0.000 0.870 9 S CB 1.386 64.613 63.200 0.045 0.000 1.112 9 S HN 1.586 nan 8.310 nan 0.000 0.466 10 V N -0.632 119.309 119.914 0.044 0.000 3.078 10 V HA 1.023 5.143 4.120 0.000 0.000 0.311 10 V C -0.548 175.566 176.094 0.033 0.000 1.138 10 V CA -0.202 62.116 62.300 0.029 0.000 1.007 10 V CB 1.436 33.264 31.823 0.009 0.000 1.045 10 V HN 1.722 nan 8.190 nan 0.000 0.432 11 S N 1.289 117.003 115.700 0.024 0.000 2.549 11 S HA 0.997 5.467 4.470 0.000 0.000 0.280 11 S C -0.280 174.326 174.600 0.010 0.000 1.109 11 S CA -0.036 58.181 58.200 0.027 0.000 0.905 11 S CB 1.530 64.755 63.200 0.041 0.000 1.081 11 S HN 2.211 nan 8.310 nan 0.000 0.477 12 G N 0.738 109.542 108.800 0.007 0.000 2.672 12 G HA2 0.622 4.582 3.960 0.000 0.000 0.292 12 G HA3 0.622 4.582 3.960 0.000 0.000 0.292 12 G C -1.021 173.878 174.900 -0.001 0.000 1.375 12 G CA -0.829 44.267 45.100 -0.007 0.000 0.890 12 G HN 0.852 nan 8.290 nan 0.000 0.476 13 S N 0.877 116.573 115.700 -0.007 0.000 2.601 13 S HA 0.513 4.983 4.470 0.000 0.000 0.271 13 S C -2.482 172.109 174.600 -0.014 0.000 1.305 13 S CA -0.811 57.386 58.200 -0.004 0.000 1.022 13 S CB 1.421 64.619 63.200 -0.004 0.000 0.940 13 S HN 0.393 nan 8.310 nan 0.000 0.525 14 P HA 0.268 nan 4.420 nan 0.000 0.267 14 P C 1.007 178.291 177.300 -0.027 0.000 1.205 14 P CA 0.802 63.890 63.100 -0.020 0.000 0.765 14 P CB 0.328 32.019 31.700 -0.014 0.000 0.828 15 G N 1.998 110.774 108.800 -0.040 0.000 2.397 15 G HA2 -0.213 3.747 3.960 0.000 0.000 0.211 15 G HA3 -0.213 3.747 3.960 0.000 0.000 0.211 15 G C 0.276 175.143 174.900 -0.054 0.000 1.077 15 G CA 0.177 45.250 45.100 -0.045 0.000 0.649 15 G HN 0.743 nan 8.290 nan 0.000 0.511 16 Q N 1.297 121.067 119.800 -0.050 0.000 2.535 16 Q HA 0.558 4.898 4.340 0.000 0.000 0.228 16 Q C 0.392 176.344 176.000 -0.080 0.000 1.062 16 Q CA 0.468 56.237 55.803 -0.056 0.000 0.967 16 Q CB 0.793 29.504 28.738 -0.044 0.000 1.273 16 Q HN 1.075 nan 8.270 nan 0.000 0.554 17 S N 1.112 116.760 115.700 -0.087 0.000 2.549 17 S HA 0.736 5.206 4.470 0.000 0.000 0.297 17 S C -0.010 174.524 174.600 -0.109 0.000 1.115 17 S CA -0.939 57.191 58.200 -0.116 0.000 1.059 17 S CB 0.765 63.894 63.200 -0.119 0.000 1.046 17 S HN 0.660 nan 8.310 nan 0.000 0.506 18 I N -0.637 119.851 120.570 -0.137 0.000 3.042 18 I HA 0.810 4.980 4.170 0.000 0.000 0.310 18 I C -0.654 175.362 176.117 -0.168 0.000 1.117 18 I CA -0.835 60.389 61.300 -0.128 0.000 1.003 18 I CB 2.024 39.961 38.000 -0.106 0.000 1.228 18 I HN 0.736 nan 8.210 nan 0.000 0.443 19 T N 2.696 117.162 114.554 -0.146 0.000 2.916 19 T HA 0.692 5.042 4.350 0.000 0.000 0.298 19 T C -1.134 173.477 174.700 -0.147 0.000 1.031 19 T CA -0.472 61.523 62.100 -0.175 0.000 0.993 19 T CB 1.417 70.203 68.868 -0.136 0.000 1.045 19 T HN 0.547 nan 8.240 nan 0.000 0.454 20 I N 4.438 124.882 120.570 -0.210 0.000 2.355 20 I HA 0.369 4.539 4.170 0.000 0.000 0.288 20 I C 0.744 176.878 176.117 0.028 0.000 0.999 20 I CA -0.830 60.412 61.300 -0.097 0.000 1.163 20 I CB 1.902 39.836 38.000 -0.110 0.000 1.316 20 I HN 0.818 nan 8.210 nan 0.000 0.454 21 S N 4.955 120.720 115.700 0.109 0.000 2.580 21 S HA 0.314 4.784 4.470 0.000 0.000 0.274 21 S C -0.314 174.463 174.600 0.295 0.000 1.329 21 S CA -0.576 57.731 58.200 0.178 0.000 1.036 21 S CB 1.487 64.750 63.200 0.104 0.000 0.919 21 S HN 0.777 nan 8.310 nan 0.000 0.515 22 c N 4.511 123.295 118.600 0.306 0.000 2.653 22 c HA 0.634 5.204 4.570 0.000 0.000 0.291 22 c C 0.264 174.424 174.090 0.116 0.000 1.064 22 c CA -0.140 56.311 56.329 0.203 0.000 1.469 22 c CB -0.810 41.780 42.510 0.133 0.000 1.861 22 c HN 1.052 nan 8.230 nan 0.000 0.434 23 T N 2.898 117.505 114.554 0.088 0.000 2.771 23 T HA 0.722 5.072 4.350 0.000 0.000 0.291 23 T C 0.548 175.273 174.700 0.042 0.000 0.954 23 T CA 0.529 62.666 62.100 0.063 0.000 1.045 23 T CB 1.261 70.162 68.868 0.056 0.000 0.917 23 T HN 0.986 nan 8.240 nan 0.000 0.484 24 G N 2.748 111.568 108.800 0.033 0.000 3.247 24 G HA2 0.769 4.729 3.960 0.000 0.000 0.199 24 G HA3 0.769 4.729 3.960 0.000 0.000 0.199 24 G C -0.237 174.675 174.900 0.019 0.000 1.172 24 G CA -0.193 44.920 45.100 0.022 0.000 0.844 24 G HN 1.066 nan 8.290 nan 0.000 0.619 25 T N -2.762 111.800 114.554 0.014 0.000 2.910 25 T HA 0.496 4.846 4.350 0.000 0.000 0.287 25 T C 1.328 176.034 174.700 0.010 0.000 1.050 25 T CA 0.538 62.644 62.100 0.010 0.000 1.011 25 T CB 1.384 70.255 68.868 0.004 0.000 1.195 25 T HN 0.929 nan 8.240 nan 0.000 0.540 26 S N -0.155 115.550 115.700 0.007 0.000 2.555 26 S HA -0.033 4.437 4.470 0.000 0.000 0.230 26 S C 1.604 176.207 174.600 0.005 0.000 0.978 26 S CA 0.533 58.737 58.200 0.007 0.000 0.934 26 S CB -0.862 62.341 63.200 0.005 0.000 0.766 26 S HN 0.794 nan 8.310 nan 0.000 0.533 27 S N 1.079 116.780 115.700 0.001 0.000 2.575 27 S HA 0.179 4.649 4.470 0.000 0.000 0.215 27 S C 0.596 175.197 174.600 0.002 0.000 0.966 27 S CA 0.212 58.410 58.200 -0.003 0.000 0.911 27 S CB -0.185 63.004 63.200 -0.017 0.000 0.780 27 S HN 0.855 nan 8.310 nan 0.000 0.514 28 D N 0.757 121.163 120.400 0.010 0.000 3.054 28 D HA 0.156 4.796 4.640 0.000 0.000 0.209 28 D C 1.550 177.871 176.300 0.035 0.000 1.527 28 D CA -0.278 53.737 54.000 0.025 0.000 1.427 28 D CB -0.408 40.400 40.800 0.014 0.000 1.059 28 D HN -0.017 nan 8.370 nan 0.000 0.243 29 V N 1.110 121.039 119.914 0.025 0.000 2.255 29 V HA -0.062 4.058 4.120 0.000 0.000 0.247 29 V C 2.522 178.630 176.094 0.024 0.000 1.051 29 V CA 2.342 64.658 62.300 0.028 0.000 1.018 29 V CB -1.124 30.715 31.823 0.027 0.000 0.641 29 V HN 0.562 nan 8.190 nan 0.000 0.445 30 G N -0.894 107.917 108.800 0.018 0.000 2.559 30 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 30 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 30 G C 1.820 176.723 174.900 0.004 0.000 1.126 30 G CA 1.122 46.229 45.100 0.011 0.000 0.778 30 G HN 0.573 nan 8.290 nan 0.000 0.543 31 S N 0.670 116.376 115.700 0.010 0.000 2.377 31 S HA 0.015 4.485 4.470 0.000 0.000 0.223 31 S C 1.226 175.820 174.600 -0.010 0.000 1.030 31 S CA 1.117 59.323 58.200 0.010 0.000 0.970 31 S CB -0.255 62.963 63.200 0.029 0.000 0.830 31 S HN 0.737 nan 8.310 nan 0.000 0.473 32 N N -0.692 117.992 118.700 -0.027 0.000 3.566 32 N HA 0.317 5.057 4.740 0.000 0.000 0.354 32 N C -0.884 174.528 175.510 -0.163 0.000 1.632 32 N CA -0.786 52.184 53.050 -0.133 0.000 0.690 32 N CB 0.419 38.798 38.487 -0.179 0.000 2.273 32 N HN 0.149 nan 8.380 nan 0.000 0.643 33 N N -1.889 116.610 118.700 -0.334 0.000 2.377 33 N HA 0.242 4.982 4.740 0.000 0.000 0.259 33 N C -1.493 173.945 175.510 -0.120 0.000 1.332 33 N CA -0.232 52.705 53.050 -0.188 0.000 0.877 33 N CB 0.278 38.670 38.487 -0.158 0.000 1.299 33 N HN 0.356 nan 8.380 nan 0.000 0.501 34 Y N 0.964 121.320 120.300 0.094 0.000 2.830 34 Y HA 0.229 4.779 4.550 -0.000 0.000 0.371 34 Y C 0.331 176.320 175.900 0.149 0.000 1.246 34 Y CA -1.117 57.065 58.100 0.137 0.000 1.890 34 Y CB -0.576 37.985 38.460 0.168 0.000 1.995 34 Y HN -0.112 nan 8.280 nan 0.000 0.430 35 V N -0.753 119.289 119.914 0.214 0.000 2.680 35 V HA 0.979 5.099 4.120 0.000 0.000 0.309 35 V C -0.325 175.825 176.094 0.093 0.000 1.052 35 V CA -0.770 61.591 62.300 0.102 0.000 0.908 35 V CB 1.986 33.827 31.823 0.031 0.000 1.001 35 V HN 0.305 nan 8.190 nan 0.000 0.431 36 S N 2.713 118.393 115.700 -0.034 0.000 2.627 36 S HA 0.861 5.331 4.470 0.000 0.000 0.283 36 S C -1.620 172.838 174.600 -0.237 0.000 1.127 36 S CA -0.739 57.459 58.200 -0.004 0.000 0.863 36 S CB 1.670 64.904 63.200 0.056 0.000 1.121 36 S HN 0.912 nan 8.310 nan 0.000 0.479 37 W N 0.192 121.473 121.300 -0.032 0.000 2.702 37 W HA 0.669 5.329 4.660 0.000 0.000 0.331 37 W C -1.453 175.001 176.519 -0.107 0.000 1.049 37 W CA -0.536 56.839 57.345 0.050 0.000 1.230 37 W CB 1.295 30.808 29.460 0.089 0.000 1.408 37 W HN 0.653 nan 8.180 nan 0.000 0.492 38 Y N 1.458 122.027 120.300 0.448 0.000 2.446 38 Y HA 0.344 4.894 4.550 0.000 0.000 0.345 38 Y C 0.088 176.145 175.900 0.262 0.000 0.984 38 Y CA -1.187 57.103 58.100 0.316 0.000 1.058 38 Y CB 2.128 40.764 38.460 0.293 0.000 1.220 38 Y HN 0.290 nan 8.280 nan 0.000 0.455 39 Q N 3.133 123.058 119.800 0.209 0.000 2.293 39 Q HA 0.360 4.700 4.340 0.000 0.000 0.261 39 Q C -1.402 174.528 176.000 -0.117 0.000 0.960 39 Q CA -0.805 54.893 55.803 -0.175 0.000 0.882 39 Q CB 1.528 30.133 28.738 -0.222 0.000 1.275 39 Q HN 0.775 nan 8.270 nan 0.000 0.445 40 Q N 3.436 123.089 119.800 -0.245 0.000 2.320 40 Q HA 0.263 4.603 4.340 0.000 0.000 0.268 40 Q C -1.316 174.540 176.000 -0.241 0.000 1.023 40 Q CA -0.629 55.102 55.803 -0.120 0.000 0.744 40 Q CB 1.061 29.824 28.738 0.041 0.000 1.246 40 Q HN 0.696 nan 8.270 nan 0.000 0.462 41 H N 3.432 122.468 119.070 -0.057 0.000 2.551 41 H HA 0.270 4.826 4.556 0.000 0.000 0.358 41 H C -2.076 173.232 175.328 -0.033 0.000 1.151 41 H CA -1.628 54.391 56.048 -0.048 0.000 1.374 41 H CB 0.815 30.553 29.762 -0.039 0.000 1.473 41 H HN 0.524 nan 8.280 nan 0.000 0.574 42 P HA -0.082 nan 4.420 nan 0.000 0.262 42 P C 0.965 178.284 177.300 0.032 0.000 1.182 42 P CA 1.016 64.139 63.100 0.039 0.000 0.761 42 P CB 0.390 32.097 31.700 0.012 0.000 0.795 43 G N 2.467 111.277 108.800 0.016 0.000 2.284 43 G HA2 -0.279 3.681 3.960 0.000 0.000 0.261 43 G HA3 -0.279 3.681 3.960 0.000 0.000 0.261 43 G C 0.221 175.125 174.900 0.006 0.000 0.997 43 G CA 0.426 45.530 45.100 0.006 0.000 0.621 43 G HN 0.589 nan 8.290 nan 0.000 0.534 44 K N 0.555 120.970 120.400 0.024 0.000 2.139 44 K HA 0.748 5.068 4.320 0.000 0.000 0.243 44 K C 0.559 177.168 176.600 0.016 0.000 0.983 44 K CA -0.211 56.093 56.287 0.028 0.000 0.890 44 K CB 1.643 34.180 32.500 0.062 0.000 1.090 44 K HN 0.434 nan 8.250 nan 0.000 0.445 45 A N 2.239 125.065 122.820 0.010 0.000 2.351 45 A HA 0.367 4.687 4.320 0.000 0.000 0.257 45 A C -2.282 175.311 177.584 0.015 0.000 1.087 45 A CA -1.241 50.790 52.037 -0.010 0.000 0.798 45 A CB -0.379 18.614 19.000 -0.012 0.000 1.033 45 A HN 0.392 nan 8.150 nan 0.000 0.488 46 P HA 0.189 nan 4.420 nan 0.000 0.268 46 P C -0.643 176.767 177.300 0.183 0.000 1.205 46 P CA 0.074 63.203 63.100 0.050 0.000 0.771 46 P CB 0.437 32.071 31.700 -0.111 0.000 0.858 47 K N 2.943 123.499 120.400 0.260 0.000 2.292 47 K HA 0.371 4.691 4.320 0.000 0.000 0.257 47 K C -0.955 175.799 176.600 0.256 0.000 0.940 47 K CA -1.027 55.401 56.287 0.234 0.000 0.811 47 K CB 0.915 33.486 32.500 0.118 0.000 1.120 47 K HN 0.263 nan 8.250 nan 0.000 0.428 48 L N 5.567 126.881 121.223 0.152 0.000 2.418 48 L HA 0.085 4.425 4.340 0.000 0.000 0.274 48 L C 0.519 177.342 176.870 -0.079 0.000 1.135 48 L CA 0.484 55.208 54.840 -0.194 0.000 0.870 48 L CB 0.630 42.614 42.059 -0.125 0.000 1.154 48 L HN 0.850 nan 8.230 nan 0.000 0.462 49 M N 5.145 124.688 119.600 -0.094 0.000 2.730 49 M HA 0.337 4.817 4.480 0.000 0.000 0.258 49 M C 0.087 176.397 176.300 0.016 0.000 1.279 49 M CA 0.734 55.987 55.300 -0.079 0.000 1.183 49 M CB -0.054 32.435 32.600 -0.184 0.000 1.291 49 M HN 0.430 nan 8.290 nan 0.000 0.518 50 I N 0.398 121.020 120.570 0.088 0.000 2.656 50 I HA 0.295 4.465 4.170 0.000 0.000 0.292 50 I C -1.529 174.692 176.117 0.174 0.000 1.144 50 I CA -0.926 60.446 61.300 0.119 0.000 1.038 50 I CB 2.646 40.747 38.000 0.168 0.000 1.244 50 I HN 0.181 nan 8.210 nan 0.000 0.420 51 Y N 3.232 123.576 120.300 0.073 0.000 2.545 51 Y HA 0.742 5.292 4.550 0.000 0.000 0.348 51 Y C 0.648 176.607 175.900 0.099 0.000 1.002 51 Y CA -1.127 57.016 58.100 0.072 0.000 1.039 51 Y CB 1.665 40.148 38.460 0.038 0.000 1.271 51 Y HN 0.731 nan 8.280 nan 0.000 0.467 52 G N 0.829 109.800 108.800 0.285 0.000 2.283 52 G HA2 0.105 4.065 3.960 0.000 0.000 0.280 52 G HA3 0.105 4.065 3.960 0.000 0.000 0.280 52 G C 1.074 176.017 174.900 0.072 0.000 1.029 52 G CA 1.073 46.284 45.100 0.184 0.000 0.840 52 G HN 2.423 nan 8.290 nan 0.000 0.505 53 G N -1.723 107.143 108.800 0.111 0.000 2.396 53 G HA2 -0.157 3.803 3.960 0.000 0.000 0.242 53 G HA3 -0.157 3.803 3.960 0.000 0.000 0.242 53 G C 1.070 176.026 174.900 0.094 0.000 1.069 53 G CA 1.760 46.930 45.100 0.117 0.000 0.633 53 G HN 1.938 nan 8.290 nan 0.000 0.517 54 S N 0.000 115.697 115.700 -0.005 0.000 2.760 54 S HA 0.231 4.701 4.470 0.000 0.000 0.263 54 S C 0.098 174.617 174.600 -0.135 0.000 1.007 54 S CA 0.306 58.480 58.200 -0.043 0.000 1.358 54 S CB 0.001 63.182 63.200 -0.032 0.000 1.228 54 S HN 0.552 nan 8.310 nan 0.000 0.684 55 N N 2.145 120.663 118.700 -0.303 0.000 2.473 55 N HA 0.370 5.110 4.740 0.000 0.000 0.291 55 N C -0.647 174.535 175.510 -0.546 0.000 1.083 55 N CA -0.231 52.521 53.050 -0.496 0.000 0.951 55 N CB 0.863 38.876 38.487 -0.790 0.000 1.164 55 N HN 0.257 nan 8.380 nan 0.000 0.480 56 R N 1.222 121.566 120.500 -0.261 0.000 2.368 56 R HA 0.430 4.770 4.340 0.000 0.000 0.302 56 R C -2.153 174.233 176.300 0.143 0.000 1.002 56 R CA -1.411 54.660 56.100 -0.049 0.000 0.929 56 R CB 0.506 30.820 30.300 0.024 0.000 1.073 56 R HN 0.323 nan 8.270 nan 0.000 0.464 57 P HA 0.007 nan 4.420 nan 0.000 0.271 57 P C -0.638 176.760 177.300 0.163 0.000 1.233 57 P CA -0.174 63.117 63.100 0.318 0.000 0.789 57 P CB 0.536 32.352 31.700 0.193 0.000 0.951 58 S N 0.574 116.349 115.700 0.124 0.000 2.552 58 S HA 0.320 4.790 4.470 0.000 0.000 0.289 58 S C 1.559 176.200 174.600 0.068 0.000 1.304 58 S CA 0.780 59.029 58.200 0.082 0.000 1.063 58 S CB -0.472 62.765 63.200 0.061 0.000 0.848 58 S HN 0.937 nan 8.310 nan 0.000 0.499 59 G N 1.616 110.453 108.800 0.061 0.000 2.320 59 G HA2 -0.292 3.668 3.960 0.000 0.000 0.242 59 G HA3 -0.292 3.668 3.960 0.000 0.000 0.242 59 G C 0.234 175.173 174.900 0.066 0.000 1.033 59 G CA -0.035 45.099 45.100 0.056 0.000 0.620 59 G HN 0.804 nan 8.290 nan 0.000 0.517 60 V N 2.202 122.157 119.914 0.069 0.000 2.617 60 V HA 0.380 4.500 4.120 0.000 0.000 0.304 60 V C 1.467 177.633 176.094 0.120 0.000 1.040 60 V CA 0.867 63.211 62.300 0.073 0.000 1.149 60 V CB 1.314 33.165 31.823 0.047 0.000 0.914 60 V HN 0.809 nan 8.190 nan 0.000 0.487 61 S N 3.750 119.564 115.700 0.189 0.000 2.573 61 S HA -0.002 4.468 4.470 0.000 0.000 0.277 61 S C 1.375 176.114 174.600 0.231 0.000 1.346 61 S CA 0.016 58.347 58.200 0.219 0.000 1.034 61 S CB 0.249 63.618 63.200 0.281 0.000 0.879 61 S HN 0.986 nan 8.310 nan 0.000 0.528 62 N N 3.661 122.432 118.700 0.119 0.000 2.398 62 N HA -0.003 4.737 4.740 0.000 0.000 0.188 62 N C 1.017 176.537 175.510 0.017 0.000 1.122 62 N CA 0.203 53.296 53.050 0.072 0.000 0.866 62 N CB -0.240 38.266 38.487 0.031 0.000 0.970 62 N HN 0.617 nan 8.380 nan 0.000 0.462 63 R N -0.580 119.897 120.500 -0.039 0.000 2.280 63 R HA 0.083 4.423 4.340 0.000 0.000 0.207 63 R C -0.247 175.810 176.300 -0.405 0.000 1.043 63 R CA 0.476 56.429 56.100 -0.245 0.000 1.006 63 R CB -0.161 29.923 30.300 -0.360 0.000 0.885 63 R HN 0.145 nan 8.270 nan 0.000 0.467 64 F N 0.988 120.901 119.950 -0.061 0.000 2.385 64 F HA 0.189 4.716 4.527 0.000 0.000 0.360 64 F C 0.516 176.252 175.800 -0.106 0.000 1.122 64 F CA -0.723 57.218 58.000 -0.098 0.000 1.090 64 F CB 1.306 40.269 39.000 -0.061 0.000 1.150 64 F HN -0.145 nan 8.300 nan 0.000 0.472 65 S N 1.503 117.194 115.700 -0.016 0.000 2.568 65 S HA 0.942 5.412 4.470 0.000 0.000 0.302 65 S C -0.330 174.211 174.600 -0.099 0.000 1.082 65 S CA -0.911 57.259 58.200 -0.050 0.000 1.009 65 S CB 1.940 65.096 63.200 -0.072 0.000 1.069 65 S HN 0.798 nan 8.310 nan 0.000 0.500 66 G N 0.372 109.134 108.800 -0.064 0.000 2.495 66 G HA2 0.689 4.649 3.960 0.000 0.000 0.318 66 G HA3 0.689 4.649 3.960 0.000 0.000 0.318 66 G C -0.619 174.276 174.900 -0.008 0.000 1.257 66 G CA -0.564 44.509 45.100 -0.046 0.000 0.962 66 G HN 1.341 nan 8.290 nan 0.000 0.483 67 S N 0.125 115.835 115.700 0.017 0.000 2.776 67 S HA 0.825 5.295 4.470 0.000 0.000 0.292 67 S C -1.022 173.618 174.600 0.067 0.000 1.187 67 S CA -0.987 57.228 58.200 0.025 0.000 0.834 67 S CB 2.354 65.550 63.200 -0.007 0.000 1.199 67 S HN 0.826 nan 8.310 nan 0.000 0.514 68 K N 0.530 120.958 120.400 0.048 0.000 2.707 68 K HA 0.403 4.723 4.320 0.000 0.000 0.283 68 K C -1.693 174.929 176.600 0.036 0.000 1.105 68 K CA -0.072 56.251 56.287 0.059 0.000 1.018 68 K CB 1.578 34.115 32.500 0.062 0.000 1.315 68 K HN 0.720 nan 8.250 nan 0.000 0.495 69 S N 3.251 118.973 115.700 0.036 0.000 2.438 69 S HA 0.681 5.151 4.470 0.000 0.000 0.316 69 S C 0.655 175.271 174.600 0.027 0.000 1.084 69 S CA 0.814 59.028 58.200 0.024 0.000 1.107 69 S CB 0.756 63.967 63.200 0.019 0.000 0.981 69 S HN 1.048 nan 8.310 nan 0.000 0.466 70 G N 5.223 114.035 108.800 0.020 0.000 2.561 70 G HA2 -0.322 3.638 3.960 0.000 0.000 0.289 70 G HA3 -0.322 3.638 3.960 0.000 0.000 0.289 70 G C 0.394 175.309 174.900 0.024 0.000 1.169 70 G CA 0.500 45.612 45.100 0.019 0.000 0.980 70 G HN 0.761 nan 8.290 nan 0.000 0.550 71 N N 1.650 120.365 118.700 0.026 0.000 2.276 71 N HA 0.309 5.049 4.740 0.000 0.000 0.212 71 N C 0.112 175.647 175.510 0.041 0.000 1.127 71 N CA 0.711 53.778 53.050 0.029 0.000 0.834 71 N CB 0.370 38.871 38.487 0.023 0.000 1.014 71 N HN 0.817 nan 8.380 nan 0.000 0.491 72 T N -1.905 112.681 114.554 0.053 0.000 2.840 72 T HA 0.666 5.016 4.350 0.000 0.000 0.287 72 T C -0.158 174.608 174.700 0.109 0.000 0.991 72 T CA -0.843 61.304 62.100 0.078 0.000 0.964 72 T CB 2.036 70.948 68.868 0.073 0.000 0.954 72 T HN 0.004 nan 8.240 nan 0.000 0.438 73 A N 3.069 125.984 122.820 0.159 0.000 2.287 73 A HA 0.783 5.103 4.320 0.000 0.000 0.273 73 A C 0.237 178.027 177.584 0.344 0.000 1.091 73 A CA -0.706 51.484 52.037 0.256 0.000 0.817 73 A CB 0.482 19.666 19.000 0.306 0.000 1.069 73 A HN 0.972 nan 8.150 nan 0.000 0.492 74 S N -0.302 115.580 115.700 0.303 0.000 2.614 74 S HA 0.467 4.937 4.470 0.000 0.000 0.275 74 S C -1.262 173.205 174.600 -0.221 0.000 1.161 74 S CA -0.421 57.830 58.200 0.084 0.000 0.969 74 S CB 1.293 64.501 63.200 0.013 0.000 1.059 74 S HN 0.802 nan 8.310 nan 0.000 0.482 75 L N 3.240 124.032 121.223 -0.718 0.000 2.295 75 L HA 0.725 5.065 4.340 0.000 0.000 0.285 75 L C -0.509 176.049 176.870 -0.520 0.000 1.035 75 L CA 0.481 54.743 54.840 -0.963 0.000 0.806 75 L CB 1.310 42.287 42.059 -1.803 0.000 1.214 75 L HN 0.625 nan 8.230 nan 0.000 0.426 76 T N 6.596 120.936 114.554 -0.356 0.000 2.809 76 T HA 0.581 4.931 4.350 0.000 0.000 0.284 76 T C -0.247 174.282 174.700 -0.285 0.000 0.992 76 T CA -0.139 61.799 62.100 -0.270 0.000 0.957 76 T CB 0.657 69.410 68.868 -0.190 0.000 0.942 76 T HN 0.424 nan 8.240 nan 0.000 0.439 77 I N 3.472 123.843 120.570 -0.332 0.000 2.339 77 I HA 0.386 4.556 4.170 0.000 0.000 0.290 77 I C 0.705 176.614 176.117 -0.346 0.000 0.994 77 I CA -0.671 60.346 61.300 -0.471 0.000 1.191 77 I CB 1.361 39.051 38.000 -0.516 0.000 1.343 77 I HN 0.594 nan 8.210 nan 0.000 0.458 78 S N 3.560 119.056 115.700 -0.340 0.000 2.608 78 S HA 0.654 5.124 4.470 0.000 0.000 0.291 78 S C 0.736 175.209 174.600 -0.211 0.000 1.146 78 S CA -0.209 57.856 58.200 -0.225 0.000 1.043 78 S CB 1.656 64.752 63.200 -0.173 0.000 1.037 78 S HN 1.146 nan 8.310 nan 0.000 0.520 79 G N 1.342 110.055 108.800 -0.145 0.000 2.386 79 G HA2 -0.207 3.753 3.960 0.000 0.000 0.295 79 G HA3 -0.207 3.753 3.960 0.000 0.000 0.295 79 G C -0.174 174.652 174.900 -0.124 0.000 0.979 79 G CA 0.545 45.577 45.100 -0.113 0.000 1.193 79 G HN 1.452 nan 8.290 nan 0.000 0.508 80 L N -1.488 119.660 121.223 -0.125 0.000 2.397 80 L HA 0.784 5.124 4.340 0.000 0.000 0.271 80 L C 0.153 176.987 176.870 -0.061 0.000 1.148 80 L CA -0.815 53.952 54.840 -0.122 0.000 0.825 80 L CB 0.885 42.868 42.059 -0.126 0.000 1.117 80 L HN 0.336 nan 8.230 nan 0.000 0.456 81 Q N 2.465 122.246 119.800 -0.032 0.000 2.445 81 Q HA 0.561 4.901 4.340 0.000 0.000 0.281 81 Q C 0.856 176.871 176.000 0.025 0.000 1.101 81 Q CA -0.273 55.528 55.803 -0.003 0.000 0.833 81 Q CB 1.941 30.683 28.738 0.006 0.000 1.416 81 Q HN 0.840 nan 8.270 nan 0.000 0.451 82 A N 1.055 123.884 122.820 0.014 0.000 1.948 82 A HA -0.252 4.068 4.320 0.000 0.000 0.220 82 A C 1.716 179.334 177.584 0.057 0.000 1.177 82 A CA 2.169 54.215 52.037 0.015 0.000 0.636 82 A CB -0.591 18.396 19.000 -0.022 0.000 0.815 82 A HN 0.843 nan 8.150 nan 0.000 0.449 83 E N 0.001 120.247 120.200 0.078 0.000 2.418 83 E HA -0.184 4.166 4.350 0.000 0.000 0.197 83 E C 0.216 176.974 176.600 0.263 0.000 1.026 83 E CA 1.175 57.657 56.400 0.136 0.000 0.862 83 E CB -0.430 29.327 29.700 0.095 0.000 0.799 83 E HN 0.539 nan 8.360 nan 0.000 0.518 84 D N 1.508 122.046 120.400 0.230 0.000 2.348 84 D HA -0.081 4.559 4.640 0.000 0.000 0.216 84 D C 0.176 176.657 176.300 0.300 0.000 0.970 84 D CA 0.439 54.631 54.000 0.320 0.000 0.889 84 D CB -0.224 40.708 40.800 0.220 0.000 0.912 84 D HN 0.393 nan 8.370 nan 0.000 0.524 85 E N 0.454 120.775 120.200 0.201 0.000 2.341 85 E HA 0.283 4.633 4.350 0.000 0.000 0.256 85 E C -0.543 176.101 176.600 0.073 0.000 1.125 85 E CA -0.292 56.196 56.400 0.147 0.000 0.939 85 E CB 0.189 29.948 29.700 0.099 0.000 0.991 85 E HN 0.136 nan 8.360 nan 0.000 0.458 86 A N 4.489 127.306 122.820 -0.005 0.000 2.467 86 A HA 0.317 4.637 4.320 0.000 0.000 0.301 86 A C -1.555 175.869 177.584 -0.266 0.000 1.126 86 A CA -0.952 50.913 52.037 -0.286 0.000 0.632 86 A CB 1.088 19.619 19.000 -0.782 0.000 1.331 86 A HN 0.555 nan 8.150 nan 0.000 0.482 87 D N 0.209 120.394 120.400 -0.359 0.000 2.175 87 D HA 0.559 5.199 4.640 0.000 0.000 0.248 87 D C -1.469 174.516 176.300 -0.524 0.000 1.047 87 D CA 0.768 54.590 54.000 -0.298 0.000 0.883 87 D CB 1.006 41.698 40.800 -0.181 0.000 1.180 87 D HN 0.360 nan 8.370 nan 0.000 0.438 88 Y N 1.010 121.235 120.300 -0.125 0.000 2.364 88 Y HA 0.333 4.883 4.550 0.000 0.000 0.340 88 Y C -0.506 175.369 175.900 -0.041 0.000 0.975 88 Y CA -0.844 57.295 58.100 0.065 0.000 1.089 88 Y CB 1.269 39.845 38.460 0.193 0.000 1.192 88 Y HN 0.238 nan 8.280 nan 0.000 0.454 89 Y N 1.913 122.475 120.300 0.435 0.000 2.409 89 Y HA 0.524 5.074 4.550 0.000 0.000 0.343 89 Y C 0.160 176.171 175.900 0.184 0.000 0.973 89 Y CA -1.353 56.937 58.100 0.316 0.000 1.064 89 Y CB 1.347 39.972 38.460 0.275 0.000 1.207 89 Y HN 0.758 nan 8.280 nan 0.000 0.452 90 c N 2.759 121.297 118.600 -0.103 0.000 2.351 90 c HA 0.894 5.464 4.570 0.000 0.000 0.359 90 c C -0.261 173.655 174.090 -0.290 0.000 1.193 90 c CA -0.931 54.956 56.329 -0.735 0.000 2.270 90 c CB 1.309 42.968 42.510 -1.418 0.000 2.369 90 c HN 1.006 nan 8.230 nan 0.000 0.553 91 R N 1.499 121.769 120.500 -0.384 0.000 2.564 91 R HA 0.581 4.921 4.340 0.000 0.000 0.284 91 R C -1.071 175.046 176.300 -0.306 0.000 1.031 91 R CA 0.141 55.965 56.100 -0.461 0.000 0.904 91 R CB 2.128 32.081 30.300 -0.579 0.000 1.199 91 R HN 1.003 nan 8.270 nan 0.000 0.443 92 S N 3.091 118.600 115.700 -0.317 0.000 2.578 92 S HA 0.649 5.119 4.470 0.000 0.000 0.301 92 S C -1.459 173.020 174.600 -0.202 0.000 1.091 92 S CA -0.595 57.532 58.200 -0.123 0.000 1.032 92 S CB 0.776 63.944 63.200 -0.054 0.000 1.064 92 S HN 0.486 nan 8.310 nan 0.000 0.508 93 W N 2.388 123.708 121.300 0.034 0.000 2.689 93 W HA 0.371 5.031 4.660 0.000 0.000 0.340 93 W C -0.073 176.523 176.519 0.129 0.000 1.060 93 W CA -0.574 56.802 57.345 0.052 0.000 1.218 93 W CB 0.937 30.383 29.460 -0.023 0.000 1.410 93 W HN 0.730 nan 8.180 nan 0.000 0.528 94 D N 0.140 120.766 120.400 0.377 0.000 2.362 94 D HA -0.015 4.625 4.640 0.000 0.000 0.242 94 D C 0.936 177.421 176.300 0.309 0.000 1.132 94 D CA 0.036 54.196 54.000 0.268 0.000 0.907 94 D CB 1.478 42.388 40.800 0.182 0.000 1.195 94 D HN 0.402 nan 8.370 nan 0.000 0.429 95 S N 1.463 117.318 115.700 0.258 0.000 2.547 95 S HA -0.188 4.282 4.470 0.000 0.000 0.235 95 S C 1.328 176.061 174.600 0.222 0.000 0.980 95 S CA 0.569 58.956 58.200 0.311 0.000 0.941 95 S CB -0.452 62.866 63.200 0.197 0.000 0.763 95 S HN 0.619 nan 8.310 nan 0.000 0.532 96 N N 1.030 119.821 118.700 0.153 0.000 2.463 96 N HA 0.212 4.952 4.740 0.000 0.000 0.181 96 N C 0.074 175.616 175.510 0.054 0.000 1.078 96 N CA 0.031 53.139 53.050 0.096 0.000 0.902 96 N CB -0.484 38.056 38.487 0.088 0.000 0.970 96 N HN 0.323 nan 8.380 nan 0.000 0.451 97 L N 0.194 121.458 121.223 0.068 0.000 3.632 97 L HA -0.254 4.086 4.340 0.000 0.000 0.510 97 L C -0.137 176.775 176.870 0.070 0.000 1.299 97 L CA 0.394 55.205 54.840 -0.049 0.000 0.829 97 L CB -2.289 39.544 42.059 -0.377 0.000 1.559 97 L HN 0.323 nan 8.230 nan 0.000 0.857 98 S N -2.529 113.342 115.700 0.284 0.000 2.820 98 S HA 0.251 4.721 4.470 0.000 0.000 0.265 98 S C -0.423 174.393 174.600 0.361 0.000 1.043 98 S CA -0.353 58.009 58.200 0.269 0.000 1.245 98 S CB 0.534 63.833 63.200 0.164 0.000 1.187 98 S HN 0.391 nan 8.310 nan 0.000 0.673 99 Y N 1.275 121.739 120.300 0.274 0.000 2.479 99 Y HA 0.708 5.258 4.550 0.000 0.000 0.338 99 Y C -0.933 174.868 175.900 -0.165 0.000 1.055 99 Y CA -0.507 57.625 58.100 0.054 0.000 1.023 99 Y CB 2.049 40.526 38.460 0.028 0.000 1.287 99 Y HN 0.165 nan 8.280 nan 0.000 0.447 100 S N 3.576 118.842 115.700 -0.724 0.000 2.595 100 S HA 0.894 5.364 4.470 0.000 0.000 0.281 100 S C -2.229 171.997 174.600 -0.624 0.000 1.117 100 S CA -0.526 57.106 58.200 -0.947 0.000 0.873 100 S CB 1.631 63.654 63.200 -1.962 0.000 1.108 100 S HN 0.769 nan 8.310 nan 0.000 0.477 101 V N 3.321 122.939 119.914 -0.494 0.000 2.932 101 V HA 0.663 4.783 4.120 0.000 0.000 0.307 101 V C -1.920 173.972 176.094 -0.337 0.000 1.147 101 V CA -0.638 61.513 62.300 -0.247 0.000 0.951 101 V CB 1.824 33.640 31.823 -0.012 0.000 1.031 101 V HN 0.889 nan 8.190 nan 0.000 0.426 102 F N 3.137 122.995 119.950 -0.153 0.000 2.458 102 F HA 0.777 5.304 4.527 0.000 0.000 0.330 102 F C 1.109 176.892 175.800 -0.029 0.000 1.082 102 F CA 0.292 58.228 58.000 -0.108 0.000 0.995 102 F CB 1.882 40.791 39.000 -0.153 0.000 1.170 102 F HN 0.646 nan 8.300 nan 0.000 0.478 103 G N 0.381 109.299 108.800 0.197 0.000 2.651 103 G HA2 0.354 4.314 3.960 0.000 0.000 0.260 103 G HA3 0.354 4.314 3.960 0.000 0.000 0.260 103 G C 0.961 176.021 174.900 0.267 0.000 1.216 103 G CA -0.237 44.961 45.100 0.165 0.000 0.913 103 G HN 0.931 nan 8.290 nan 0.000 0.535 104 G N -1.365 107.544 108.800 0.183 0.000 2.848 104 G HA2 0.483 4.443 3.960 0.000 0.000 0.208 104 G HA3 0.483 4.443 3.960 0.000 0.000 0.208 104 G C 0.981 175.984 174.900 0.172 0.000 1.152 104 G CA 0.917 46.127 45.100 0.182 0.000 0.789 104 G HN 1.949 nan 8.290 nan 0.000 0.531 105 G N -1.597 107.234 108.800 0.051 0.000 2.705 105 G HA2 0.156 4.116 3.960 0.000 0.000 0.686 105 G HA3 0.156 4.116 3.960 0.000 0.000 0.686 105 G C -0.565 174.223 174.900 -0.187 0.000 1.285 105 G CA -0.358 44.477 45.100 -0.442 0.000 0.800 105 G HN 0.711 nan 8.290 nan 0.000 0.611 106 T N 1.646 116.088 114.554 -0.187 0.000 2.937 106 T HA 0.463 4.813 4.350 0.000 0.000 0.297 106 T C 0.088 174.800 174.700 0.020 0.000 0.991 106 T CA -0.673 61.424 62.100 -0.006 0.000 0.990 106 T CB 1.660 70.591 68.868 0.105 0.000 0.991 106 T HN 0.745 nan 8.240 nan 0.000 0.440 107 K N 3.825 124.239 120.400 0.023 0.000 2.310 107 K HA 0.336 4.656 4.320 0.000 0.000 0.290 107 K C -0.524 176.134 176.600 0.096 0.000 1.077 107 K CA -0.654 55.661 56.287 0.047 0.000 0.922 107 K CB 0.283 32.807 32.500 0.040 0.000 1.057 107 K HN 0.401 nan 8.250 nan 0.000 0.479 108 L N 4.922 126.240 121.223 0.159 0.000 2.276 108 L HA 0.294 4.634 4.340 0.000 0.000 0.286 108 L C -0.443 176.503 176.870 0.127 0.000 1.061 108 L CA 0.341 55.279 54.840 0.162 0.000 0.807 108 L CB 1.311 43.532 42.059 0.270 0.000 1.177 108 L HN 0.726 nan 8.230 nan 0.000 0.429 109 T N 2.874 117.486 114.554 0.096 0.000 2.863 109 T HA 0.687 5.037 4.350 0.000 0.000 0.285 109 T C -0.788 173.957 174.700 0.076 0.000 1.009 109 T CA -0.707 61.450 62.100 0.096 0.000 0.989 109 T CB 1.459 70.393 68.868 0.111 0.000 1.004 109 T HN 0.352 nan 8.240 nan 0.000 0.455 110 V N 5.386 125.342 119.914 0.070 0.000 2.347 110 V HA 0.391 4.511 4.120 0.000 0.000 0.280 110 V C 0.426 176.549 176.094 0.049 0.000 1.021 110 V CA -0.825 61.502 62.300 0.044 0.000 0.847 110 V CB 0.731 32.571 31.823 0.029 0.000 0.990 110 V HN 0.849 nan 8.190 nan 0.000 0.444 111 L N 3.626 124.879 121.223 0.051 0.000 2.475 111 L HA 0.590 4.930 4.340 0.000 0.000 0.253 111 L C 1.569 178.469 176.870 0.050 0.000 1.198 111 L CA 0.480 55.362 54.840 0.069 0.000 0.814 111 L CB 0.027 42.122 42.059 0.060 0.000 1.134 111 L HN 0.841 nan 8.230 nan 0.000 0.478 112 G N -0.009 108.834 108.800 0.072 0.000 2.162 112 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 112 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 112 G C 0.274 175.189 174.900 0.026 0.000 0.976 112 G CA 0.422 45.554 45.100 0.053 0.000 0.655 112 G HN 0.734 nan 8.290 nan 0.000 0.533 113 Q N 1.481 121.271 119.800 -0.015 0.000 2.263 113 Q HA 0.357 4.697 4.340 0.000 0.000 0.289 113 Q C -1.534 174.433 176.000 -0.055 0.000 1.061 113 Q CA -0.900 54.802 55.803 -0.168 0.000 0.927 113 Q CB 0.554 28.962 28.738 -0.550 0.000 1.154 113 Q HN 0.345 nan 8.270 nan 0.000 0.378 114 P HA 0.016 nan 4.420 nan 0.000 0.269 114 P C -1.080 176.331 177.300 0.185 0.000 1.209 114 P CA 0.065 63.209 63.100 0.072 0.000 0.776 114 P CB 0.647 32.369 31.700 0.037 0.000 0.876 115 K N 1.112 121.659 120.400 0.245 0.000 2.401 115 K HA 0.449 4.769 4.320 0.000 0.000 0.278 115 K C -0.215 176.535 176.600 0.250 0.000 1.018 115 K CA 0.050 56.527 56.287 0.317 0.000 0.981 115 K CB 0.183 32.810 32.500 0.212 0.000 0.933 115 K HN 0.590 nan 8.250 nan 0.000 0.477 116 A N 2.289 125.288 122.820 0.299 0.000 2.398 116 A HA 0.667 4.987 4.320 0.000 0.000 0.301 116 A C -1.122 176.532 177.584 0.116 0.000 1.041 116 A CA -0.789 51.358 52.037 0.183 0.000 0.711 116 A CB 1.568 20.659 19.000 0.151 0.000 1.240 116 A HN 0.733 nan 8.150 nan 0.000 0.420 117 A N 3.764 126.624 122.820 0.067 0.000 2.401 117 A HA 0.714 5.034 4.320 0.000 0.000 0.259 117 A C -2.247 175.310 177.584 -0.045 0.000 1.103 117 A CA -1.317 50.712 52.037 -0.013 0.000 0.789 117 A CB -0.322 18.697 19.000 0.032 0.000 1.035 117 A HN 0.597 nan 8.150 nan 0.000 0.491 118 P HA 0.189 nan 4.420 nan 0.000 0.275 118 P C -0.243 177.039 177.300 -0.029 0.000 1.228 118 P CA -0.045 63.032 63.100 -0.038 0.000 0.786 118 P CB 1.097 32.649 31.700 -0.246 0.000 0.927 119 S N 1.315 117.023 115.700 0.015 0.000 2.525 119 S HA 0.553 5.023 4.470 0.000 0.000 0.290 119 S C -0.280 174.303 174.600 -0.027 0.000 1.152 119 S CA -0.666 57.527 58.200 -0.012 0.000 1.072 119 S CB 0.860 64.061 63.200 0.003 0.000 1.027 119 S HN 0.222 nan 8.310 nan 0.000 0.500 120 V N 2.682 122.557 119.914 -0.065 0.000 2.555 120 V HA 0.625 4.745 4.120 0.000 0.000 0.302 120 V C -0.183 175.836 176.094 -0.124 0.000 1.038 120 V CA -0.568 61.673 62.300 -0.098 0.000 0.887 120 V CB 1.931 33.673 31.823 -0.135 0.000 0.991 120 V HN 1.068 nan 8.190 nan 0.000 0.434 121 T N 5.761 120.224 114.554 -0.152 0.000 2.848 121 T HA 0.561 4.911 4.350 0.000 0.000 0.285 121 T C -0.789 173.718 174.700 -0.322 0.000 0.995 121 T CA -0.345 61.593 62.100 -0.270 0.000 0.970 121 T CB 1.434 70.129 68.868 -0.289 0.000 0.976 121 T HN 0.454 nan 8.240 nan 0.000 0.441 122 L N 4.135 125.131 121.223 -0.379 0.000 2.343 122 L HA 0.592 4.932 4.340 0.000 0.000 0.278 122 L C -1.485 175.197 176.870 -0.313 0.000 0.996 122 L CA -0.790 53.904 54.840 -0.243 0.000 0.831 122 L CB 0.635 42.626 42.059 -0.114 0.000 1.232 122 L HN 0.590 nan 8.230 nan 0.000 0.413 123 F N 5.806 125.771 119.950 0.025 0.000 2.422 123 F HA 0.562 5.089 4.527 0.000 0.000 0.333 123 F C -1.772 174.027 175.800 -0.002 0.000 1.095 123 F CA -2.053 55.956 58.000 0.014 0.000 1.038 123 F CB 1.012 40.007 39.000 -0.009 0.000 1.156 123 F HN 0.356 nan 8.300 nan 0.000 0.483 124 P HA 0.289 nan 4.420 nan 0.000 0.278 124 P C -2.775 174.390 177.300 -0.226 0.000 1.266 124 P CA -2.030 61.045 63.100 -0.041 0.000 0.807 124 P CB 0.261 32.040 31.700 0.132 0.000 1.094 125 P HA 0.016 nan 4.420 nan 0.000 0.265 125 P C 0.234 177.370 177.300 -0.273 0.000 1.193 125 P CA 0.425 63.240 63.100 -0.474 0.000 0.765 125 P CB -0.019 31.246 31.700 -0.726 0.000 0.823 126 S N 0.917 116.526 115.700 -0.151 0.000 2.580 126 S HA 0.115 4.585 4.470 0.000 0.000 0.274 126 S C 1.409 175.977 174.600 -0.053 0.000 1.329 126 S CA 0.086 58.241 58.200 -0.075 0.000 1.036 126 S CB 0.597 63.756 63.200 -0.069 0.000 0.919 126 S HN 0.475 nan 8.310 nan 0.000 0.515 127 S N 1.098 116.796 115.700 -0.004 0.000 2.447 127 S HA -0.114 4.356 4.470 0.000 0.000 0.233 127 S C 1.206 175.808 174.600 0.003 0.000 1.006 127 S CA 0.864 59.076 58.200 0.020 0.000 0.957 127 S CB -0.630 62.599 63.200 0.048 0.000 0.773 127 S HN 0.781 nan 8.310 nan 0.000 0.507 128 E N 1.680 121.873 120.200 -0.012 0.000 2.077 128 E HA -0.093 4.257 4.350 0.000 0.000 0.193 128 E C 2.048 178.633 176.600 -0.025 0.000 0.989 128 E CA 1.434 57.824 56.400 -0.017 0.000 0.800 128 E CB -0.272 29.414 29.700 -0.024 0.000 0.746 128 E HN 0.782 nan 8.360 nan 0.000 0.452 129 E N 0.154 120.328 120.200 -0.042 0.000 2.072 129 E HA -0.144 4.207 4.350 0.000 0.000 0.190 129 E C 1.911 178.485 176.600 -0.043 0.000 0.982 129 E CA 0.649 57.017 56.400 -0.053 0.000 0.803 129 E CB -0.008 29.642 29.700 -0.082 0.000 0.755 129 E HN 0.196 nan 8.360 nan 0.000 0.453 130 L N 0.812 122.014 121.223 -0.035 0.000 2.131 130 L HA -0.191 4.149 4.340 0.000 0.000 0.210 130 L C 2.771 179.649 176.870 0.014 0.000 1.092 130 L CA 1.180 56.019 54.840 -0.001 0.000 0.759 130 L CB -0.353 41.731 42.059 0.041 0.000 0.903 130 L HN 0.206 nan 8.230 nan 0.000 0.435 131 Q N 0.058 119.863 119.800 0.009 0.000 2.079 131 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 131 Q C 1.968 177.969 176.000 0.001 0.000 0.974 131 Q CA 1.329 57.138 55.803 0.010 0.000 0.840 131 Q CB -0.043 28.699 28.738 0.007 0.000 0.898 131 Q HN 0.547 nan 8.270 nan 0.000 0.430 132 A N 0.977 123.792 122.820 -0.008 0.000 2.265 132 A HA -0.044 4.276 4.320 0.000 0.000 0.213 132 A C 0.311 177.888 177.584 -0.013 0.000 1.255 132 A CA 0.342 52.371 52.037 -0.013 0.000 0.862 132 A CB -0.784 18.203 19.000 -0.021 0.000 0.852 132 A HN 0.681 nan 8.150 nan 0.000 0.484 133 N N -1.178 117.518 118.700 -0.006 0.000 2.738 133 N HA -0.168 4.572 4.740 0.000 0.000 0.249 133 N C -0.577 174.925 175.510 -0.013 0.000 1.047 133 N CA 1.131 54.180 53.050 -0.002 0.000 0.707 133 N CB -0.645 37.843 38.487 0.001 0.000 0.937 133 N HN 0.661 nan 8.380 nan 0.000 0.545 134 K N -0.353 120.031 120.400 -0.026 0.000 2.522 134 K HA 0.817 5.137 4.320 0.000 0.000 0.275 134 K C -1.560 174.993 176.600 -0.078 0.000 1.006 134 K CA -0.234 56.025 56.287 -0.047 0.000 0.890 134 K CB 1.992 34.460 32.500 -0.053 0.000 1.475 134 K HN 0.218 nan 8.250 nan 0.000 0.441 135 A N 1.031 123.782 122.820 -0.116 0.000 2.456 135 A HA 0.579 4.899 4.320 0.000 0.000 0.288 135 A C -1.376 176.065 177.584 -0.239 0.000 1.042 135 A CA -0.565 51.348 52.037 -0.206 0.000 0.738 135 A CB 1.482 20.351 19.000 -0.219 0.000 1.266 135 A HN 0.426 nan 8.150 nan 0.000 0.407 136 T N 3.125 117.530 114.554 -0.248 0.000 2.812 136 T HA 0.576 4.926 4.350 0.000 0.000 0.282 136 T C -0.420 174.137 174.700 -0.239 0.000 0.990 136 T CA -0.260 61.722 62.100 -0.196 0.000 0.960 136 T CB 0.842 69.678 68.868 -0.055 0.000 0.948 136 T HN 0.486 nan 8.240 nan 0.000 0.438 137 L N 2.980 124.040 121.223 -0.272 0.000 2.289 137 L HA 0.649 4.989 4.340 0.000 0.000 0.285 137 L C -0.426 176.437 176.870 -0.012 0.000 1.049 137 L CA -1.020 53.729 54.840 -0.151 0.000 0.804 137 L CB 1.280 43.242 42.059 -0.161 0.000 1.195 137 L HN 0.324 nan 8.230 nan 0.000 0.428 138 V N 2.372 122.337 119.914 0.086 0.000 2.357 138 V HA 0.229 4.349 4.120 0.000 0.000 0.284 138 V C -0.349 175.787 176.094 0.070 0.000 1.018 138 V CA -0.529 61.749 62.300 -0.037 0.000 0.841 138 V CB 1.646 33.484 31.823 0.025 0.000 0.991 138 V HN 0.867 nan 8.190 nan 0.000 0.437 139 c N 7.535 126.150 118.600 0.025 0.000 2.264 139 c HA 0.658 5.228 4.570 0.000 0.000 0.324 139 c C -0.165 173.880 174.090 -0.075 0.000 1.267 139 c CA -0.553 55.755 56.329 -0.033 0.000 1.618 139 c CB -0.636 41.807 42.510 -0.112 0.000 2.278 139 c HN 0.843 nan 8.230 nan 0.000 0.499 140 L N 7.819 129.010 121.223 -0.054 0.000 2.294 140 L HA 0.562 4.902 4.340 0.000 0.000 0.283 140 L C -0.421 176.453 176.870 0.007 0.000 1.015 140 L CA -0.267 54.575 54.840 0.002 0.000 0.831 140 L CB 1.018 43.113 42.059 0.061 0.000 1.217 140 L HN 0.553 nan 8.230 nan 0.000 0.420 141 I N 3.129 123.732 120.570 0.055 0.000 2.378 141 I HA 0.502 4.672 4.170 0.000 0.000 0.291 141 I C 0.116 176.395 176.117 0.269 0.000 0.992 141 I CA -0.048 61.301 61.300 0.082 0.000 1.154 141 I CB 1.854 39.850 38.000 -0.007 0.000 1.315 141 I HN 0.655 nan 8.210 nan 0.000 0.448 142 S N 2.551 118.416 115.700 0.274 0.000 2.596 142 S HA 0.510 4.980 4.470 0.000 0.000 0.270 142 S C -0.621 174.124 174.600 0.241 0.000 1.155 142 S CA -0.750 57.605 58.200 0.258 0.000 0.827 142 S CB 1.982 65.256 63.200 0.123 0.000 1.130 142 S HN 0.678 nan 8.310 nan 0.000 0.467 143 D N -0.264 120.198 120.400 0.104 0.000 2.981 143 D HA -0.116 4.524 4.640 0.000 0.000 0.223 143 D C -0.298 176.069 176.300 0.112 0.000 1.151 143 D CA 1.762 55.798 54.000 0.059 0.000 0.827 143 D CB -1.983 38.852 40.800 0.057 0.000 1.101 143 D HN 0.636 nan 8.370 nan 0.000 0.426 144 F N -1.159 118.810 119.950 0.031 0.000 2.483 144 F HA 0.750 5.277 4.527 0.000 0.000 0.329 144 F C -0.382 175.541 175.800 0.206 0.000 1.064 144 F CA -1.295 56.668 58.000 -0.062 0.000 0.986 144 F CB 1.390 40.159 39.000 -0.385 0.000 1.218 144 F HN -0.082 nan 8.300 nan 0.000 0.484 145 Y N 2.324 122.758 120.300 0.224 0.000 2.480 145 Y HA 0.434 4.984 4.550 0.000 0.000 0.329 145 Y C -2.872 173.279 175.900 0.418 0.000 1.127 145 Y CA -2.333 55.946 58.100 0.298 0.000 1.037 145 Y CB 2.227 40.809 38.460 0.203 0.000 1.320 145 Y HN 0.520 nan 8.280 nan 0.000 0.446 146 P HA 0.105 nan 4.420 nan 0.000 0.272 146 P C 0.350 177.507 177.300 -0.239 0.000 1.254 146 P CA 0.354 62.944 63.100 -0.851 0.000 0.795 146 P CB 0.698 32.030 31.700 -0.614 0.000 1.022 147 G N -0.893 107.514 108.800 -0.656 0.000 3.332 147 G HA2 0.315 4.275 3.960 0.000 0.000 0.242 147 G HA3 0.315 4.275 3.960 0.000 0.000 0.242 147 G C 0.301 175.092 174.900 -0.181 0.000 1.276 147 G CA 0.042 44.559 45.100 -0.971 0.000 0.988 147 G HN 0.712 nan 8.290 nan 0.000 0.517 148 A N 0.289 123.125 122.820 0.026 0.000 2.287 148 A HA 0.721 5.041 4.320 0.000 0.000 0.317 148 A C -0.352 177.264 177.584 0.053 0.000 1.220 148 A CA -0.547 51.504 52.037 0.023 0.000 0.835 148 A CB 1.424 20.374 19.000 -0.082 0.000 1.180 148 A HN 0.862 nan 8.150 nan 0.000 0.500 149 V N 0.118 120.023 119.914 -0.015 0.000 2.914 149 V HA 0.928 5.048 4.120 0.000 0.000 0.314 149 V C -0.152 175.892 176.094 -0.084 0.000 1.084 149 V CA -0.228 61.994 62.300 -0.131 0.000 0.963 149 V CB 1.488 33.084 31.823 -0.378 0.000 1.025 149 V HN 1.091 nan 8.190 nan 0.000 0.432 150 T N 1.701 116.201 114.554 -0.091 0.000 2.823 150 T HA 0.753 5.103 4.350 0.000 0.000 0.279 150 T C -0.870 173.779 174.700 -0.085 0.000 0.998 150 T CA -0.439 61.624 62.100 -0.062 0.000 0.994 150 T CB 1.450 70.290 68.868 -0.047 0.000 0.960 150 T HN 0.972 nan 8.240 nan 0.000 0.448 151 V N 3.465 123.344 119.914 -0.058 0.000 2.448 151 V HA 0.849 4.969 4.120 0.000 0.000 0.295 151 V C 0.162 176.216 176.094 -0.066 0.000 1.025 151 V CA -0.890 61.348 62.300 -0.104 0.000 0.859 151 V CB 1.187 32.963 31.823 -0.078 0.000 0.988 151 V HN 1.235 nan 8.190 nan 0.000 0.431 152 A N 4.180 126.912 122.820 -0.147 0.000 2.356 152 A HA 0.819 5.139 4.320 0.000 0.000 0.310 152 A C -1.504 176.002 177.584 -0.129 0.000 1.075 152 A CA -0.529 51.478 52.037 -0.050 0.000 0.746 152 A CB 0.885 19.869 19.000 -0.026 0.000 1.221 152 A HN 0.773 nan 8.150 nan 0.000 0.443 153 W N 1.432 122.744 121.300 0.021 0.000 2.448 153 W HA 0.656 5.316 4.660 0.000 0.000 0.339 153 W C 0.211 176.757 176.519 0.045 0.000 1.124 153 W CA -0.091 57.282 57.345 0.046 0.000 1.262 153 W CB 1.676 31.175 29.460 0.066 0.000 1.251 153 W HN 0.548 nan 8.180 nan 0.000 0.597 154 K N 1.602 122.199 120.400 0.328 0.000 2.468 154 K HA 0.695 5.015 4.320 0.000 0.000 0.252 154 K C -1.001 175.641 176.600 0.071 0.000 0.932 154 K CA -1.005 55.371 56.287 0.148 0.000 0.794 154 K CB 2.092 34.617 32.500 0.042 0.000 1.241 154 K HN 0.421 nan 8.250 nan 0.000 0.428 155 A N 3.053 125.774 122.820 -0.165 0.000 2.252 155 A HA 0.370 4.690 4.320 0.000 0.000 0.309 155 A C 0.064 177.394 177.584 -0.423 0.000 1.285 155 A CA -0.112 51.493 52.037 -0.720 0.000 0.900 155 A CB 0.021 18.479 19.000 -0.904 0.000 1.157 155 A HN 0.925 nan 8.150 nan 0.000 0.536 156 D N 1.580 121.746 120.400 -0.390 0.000 4.471 156 D HA -0.207 4.433 4.640 0.000 0.000 0.191 156 D C 0.590 176.833 176.300 -0.095 0.000 0.625 156 D CA 2.410 56.314 54.000 -0.160 0.000 1.190 156 D CB -0.970 39.784 40.800 -0.075 0.000 0.677 156 D HN 0.615 nan 8.370 nan 0.000 0.467 157 S N -0.415 115.245 115.700 -0.067 0.000 2.941 157 S HA 0.376 4.846 4.470 0.000 0.000 0.248 157 S C -0.478 174.106 174.600 -0.027 0.000 0.962 157 S CA 0.198 58.374 58.200 -0.039 0.000 1.092 157 S CB 0.835 64.018 63.200 -0.028 0.000 1.113 157 S HN 0.550 nan 8.310 nan 0.000 0.512 158 S N 1.579 117.260 115.700 -0.032 0.000 2.538 158 S HA 0.702 5.172 4.470 0.000 0.000 0.288 158 S C -3.306 171.298 174.600 0.008 0.000 1.108 158 S CA -1.733 56.461 58.200 -0.010 0.000 0.971 158 S CB 1.556 64.752 63.200 -0.005 0.000 1.041 158 S HN 0.001 nan 8.310 nan 0.000 0.483 159 P HA 0.137 nan 4.420 nan 0.000 0.264 159 P C -0.908 176.434 177.300 0.070 0.000 1.179 159 P CA -0.154 62.978 63.100 0.054 0.000 0.763 159 P CB 0.389 32.114 31.700 0.042 0.000 0.806 160 V N 4.599 124.582 119.914 0.115 0.000 2.524 160 V HA 0.166 4.286 4.120 0.000 0.000 0.297 160 V C 1.126 177.293 176.094 0.123 0.000 1.035 160 V CA -0.395 61.975 62.300 0.117 0.000 0.867 160 V CB 1.844 33.761 31.823 0.156 0.000 1.004 160 V HN 0.629 nan 8.190 nan 0.000 0.426 161 K N 3.770 124.218 120.400 0.080 0.000 2.350 161 K HA 0.354 4.674 4.320 0.000 0.000 0.196 161 K C 0.724 177.345 176.600 0.035 0.000 1.084 161 K CA 0.694 57.023 56.287 0.070 0.000 0.967 161 K CB 0.477 33.012 32.500 0.058 0.000 0.950 161 K HN 0.608 nan 8.250 nan 0.000 0.512 162 A N 1.196 124.031 122.820 0.024 0.000 2.511 162 A HA 0.446 4.766 4.320 0.000 0.000 0.242 162 A C 1.103 178.666 177.584 -0.035 0.000 1.069 162 A CA 0.738 52.776 52.037 0.003 0.000 0.763 162 A CB -0.702 18.305 19.000 0.012 0.000 1.001 162 A HN 0.792 nan 8.150 nan 0.000 0.498 163 G N 0.593 109.364 108.800 -0.048 0.000 2.155 163 G HA2 -0.122 3.838 3.960 0.000 0.000 0.257 163 G HA3 -0.122 3.838 3.960 0.000 0.000 0.257 163 G C 0.338 175.152 174.900 -0.142 0.000 0.983 163 G CA 0.311 45.356 45.100 -0.092 0.000 0.676 163 G HN 1.779 nan 8.290 nan 0.000 0.528 164 V N -0.159 119.694 119.914 -0.102 0.000 2.546 164 V HA 0.726 4.846 4.120 0.000 0.000 0.284 164 V C 0.005 176.097 176.094 -0.004 0.000 1.050 164 V CA -0.210 62.029 62.300 -0.101 0.000 0.981 164 V CB 1.710 33.536 31.823 0.005 0.000 0.990 164 V HN 0.344 nan 8.190 nan 0.000 0.474 165 E N 2.946 123.174 120.200 0.048 0.000 2.343 165 E HA 0.485 4.835 4.350 0.000 0.000 0.260 165 E C -1.165 175.559 176.600 0.206 0.000 0.908 165 E CA -0.235 56.225 56.400 0.101 0.000 0.814 165 E CB 1.805 31.541 29.700 0.060 0.000 1.302 165 E HN 0.781 nan 8.360 nan 0.000 0.408 166 T N 1.947 116.611 114.554 0.182 0.000 2.829 166 T HA 0.429 4.779 4.350 0.000 0.000 0.280 166 T C -0.007 174.794 174.700 0.168 0.000 0.999 166 T CA -0.873 61.351 62.100 0.207 0.000 0.983 166 T CB 1.340 70.317 68.868 0.181 0.000 0.968 166 T HN 0.508 nan 8.240 nan 0.000 0.446 167 T N 0.490 115.157 114.554 0.189 0.000 2.868 167 T HA 0.313 4.663 4.350 0.000 0.000 0.292 167 T C 0.501 175.287 174.700 0.144 0.000 1.028 167 T CA -0.508 61.688 62.100 0.159 0.000 1.059 167 T CB 0.481 69.456 68.868 0.178 0.000 0.991 167 T HN 0.408 nan 8.240 nan 0.000 0.531 168 T N 3.974 118.605 114.554 0.127 0.000 2.919 168 T HA 0.379 4.729 4.350 0.000 0.000 0.302 168 T C -2.251 172.552 174.700 0.173 0.000 1.031 168 T CA -0.713 61.464 62.100 0.129 0.000 1.127 168 T CB 0.356 69.286 68.868 0.104 0.000 0.952 168 T HN 0.574 nan 8.240 nan 0.000 0.540 169 P HA 0.295 nan 4.420 nan 0.000 0.275 169 P C -1.138 176.356 177.300 0.322 0.000 1.227 169 P CA -0.482 62.798 63.100 0.301 0.000 0.781 169 P CB 0.610 32.516 31.700 0.343 0.000 0.906 170 S N 1.066 116.943 115.700 0.294 0.000 2.536 170 S HA 0.474 4.944 4.470 0.000 0.000 0.287 170 S C -0.564 174.018 174.600 -0.030 0.000 1.101 170 S CA -1.126 57.188 58.200 0.191 0.000 0.950 170 S CB 1.353 64.615 63.200 0.103 0.000 1.056 170 S HN 0.180 nan 8.310 nan 0.000 0.481 171 K N 2.104 122.325 120.400 -0.298 0.000 2.395 171 K HA 0.083 4.403 4.320 0.000 0.000 0.283 171 K C 0.452 176.868 176.600 -0.307 0.000 1.068 171 K CA 0.167 56.066 56.287 -0.647 0.000 1.039 171 K CB 0.122 32.289 32.500 -0.555 0.000 0.924 171 K HN 0.604 nan 8.250 nan 0.000 0.468 172 Q N 0.850 120.481 119.800 -0.281 0.000 2.540 172 Q HA -0.069 4.271 4.340 0.000 0.000 0.256 172 Q C 1.479 177.391 176.000 -0.147 0.000 1.084 172 Q CA 0.427 56.135 55.803 -0.157 0.000 0.956 172 Q CB 0.650 29.311 28.738 -0.127 0.000 1.303 172 Q HN 0.820 nan 8.270 nan 0.000 0.509 173 S N 0.881 116.520 115.700 -0.102 0.000 2.368 173 S HA -0.194 4.276 4.470 0.000 0.000 0.225 173 S C 1.198 175.734 174.600 -0.107 0.000 1.030 173 S CA 1.482 59.621 58.200 -0.102 0.000 0.999 173 S CB -0.374 62.766 63.200 -0.099 0.000 0.844 173 S HN 0.820 nan 8.310 nan 0.000 0.459 174 N N 1.971 120.612 118.700 -0.097 0.000 2.551 174 N HA -0.048 4.692 4.740 0.000 0.000 0.199 174 N C -0.014 175.432 175.510 -0.106 0.000 1.277 174 N CA 0.792 53.790 53.050 -0.088 0.000 0.870 174 N CB -1.011 37.436 38.487 -0.067 0.000 1.028 174 N HN 0.427 nan 8.380 nan 0.000 0.452 175 N N -1.292 117.329 118.700 -0.133 0.000 2.965 175 N HA -0.165 4.575 4.740 0.000 0.000 0.232 175 N C -0.894 174.493 175.510 -0.204 0.000 0.913 175 N CA 1.047 53.999 53.050 -0.165 0.000 0.981 175 N CB -0.938 37.465 38.487 -0.140 0.000 1.077 175 N HN 0.551 nan 8.380 nan 0.000 0.589 176 K N -0.593 119.703 120.400 -0.175 0.000 2.132 176 K HA 0.438 4.758 4.320 0.000 0.000 0.241 176 K C -0.305 176.121 176.600 -0.289 0.000 1.000 176 K CA -0.463 55.760 56.287 -0.106 0.000 0.911 176 K CB 0.679 33.148 32.500 -0.053 0.000 1.093 176 K HN -0.029 nan 8.250 nan 0.000 0.460 177 Y N -0.260 119.795 120.300 -0.410 0.000 2.488 177 Y HA 0.534 5.084 4.550 0.000 0.000 0.325 177 Y C 0.125 175.602 175.900 -0.705 0.000 1.204 177 Y CA -0.560 57.164 58.100 -0.628 0.000 1.229 177 Y CB 1.841 39.738 38.460 -0.938 0.000 1.274 177 Y HN 0.612 nan 8.280 nan 0.000 0.493 178 A N 0.673 123.390 122.820 -0.173 0.000 2.515 178 A HA 0.985 5.305 4.320 0.000 0.000 0.296 178 A C -1.487 176.263 177.584 0.276 0.000 1.094 178 A CA -0.213 51.880 52.037 0.092 0.000 0.718 178 A CB 1.450 20.491 19.000 0.068 0.000 1.307 178 A HN 1.051 nan 8.150 nan 0.000 0.408 179 A N 0.043 123.077 122.820 0.357 0.000 2.608 179 A HA 0.841 5.161 4.320 0.000 0.000 0.292 179 A C -0.635 177.071 177.584 0.204 0.000 1.066 179 A CA -0.025 52.187 52.037 0.292 0.000 0.676 179 A CB 1.041 20.252 19.000 0.352 0.000 1.277 179 A HN 1.751 nan 8.150 nan 0.000 0.413 180 S N -0.023 115.789 115.700 0.187 0.000 2.548 180 S HA 0.849 5.319 4.470 0.000 0.000 0.286 180 S C -0.491 174.206 174.600 0.162 0.000 1.098 180 S CA -0.665 57.618 58.200 0.138 0.000 0.930 180 S CB 1.761 65.103 63.200 0.237 0.000 1.070 180 S HN 1.329 nan 8.310 nan 0.000 0.480 181 S N 0.802 116.545 115.700 0.072 0.000 2.557 181 S HA 0.690 5.160 4.470 0.000 0.000 0.291 181 S C -2.020 172.682 174.600 0.170 0.000 1.116 181 S CA -0.533 57.816 58.200 0.249 0.000 0.992 181 S CB 0.524 63.941 63.200 0.362 0.000 1.028 181 S HN 0.598 nan 8.310 nan 0.000 0.484 182 Y N 3.238 123.651 120.300 0.189 0.000 2.331 182 Y HA 0.583 5.133 4.550 0.000 0.000 0.334 182 Y C -0.391 175.320 175.900 -0.315 0.000 0.960 182 Y CA -0.872 57.222 58.100 -0.009 0.000 1.130 182 Y CB 1.621 40.065 38.460 -0.027 0.000 1.164 182 Y HN 0.530 nan 8.280 nan 0.000 0.458 183 L N 3.102 123.969 121.223 -0.592 0.000 2.272 183 L HA 0.566 4.906 4.340 0.000 0.000 0.289 183 L C -0.396 176.196 176.870 -0.464 0.000 1.032 183 L CA 0.033 54.361 54.840 -0.853 0.000 0.810 183 L CB 1.130 42.191 42.059 -1.663 0.000 1.205 183 L HN 0.495 nan 8.230 nan 0.000 0.422 184 S N 5.461 120.973 115.700 -0.312 0.000 2.508 184 S HA 0.872 5.342 4.470 0.000 0.000 0.284 184 S C -0.879 173.598 174.600 -0.205 0.000 1.192 184 S CA -0.475 57.595 58.200 -0.218 0.000 1.070 184 S CB 0.999 64.117 63.200 -0.138 0.000 1.004 184 S HN 0.510 nan 8.310 nan 0.000 0.493 185 L N 0.092 121.205 121.223 -0.183 0.000 2.568 185 L HA 0.718 5.058 4.340 0.000 0.000 0.257 185 L C 0.049 176.884 176.870 -0.058 0.000 1.024 185 L CA -1.054 53.718 54.840 -0.115 0.000 0.854 185 L CB 0.533 42.495 42.059 -0.162 0.000 1.460 185 L HN 0.562 nan 8.230 nan 0.000 0.409 186 T N -2.764 111.795 114.554 0.009 0.000 2.899 186 T HA 0.488 4.838 4.350 0.000 0.000 0.295 186 T C -1.895 172.855 174.700 0.083 0.000 1.033 186 T CA -1.131 60.990 62.100 0.034 0.000 1.084 186 T CB 1.039 69.935 68.868 0.046 0.000 0.979 186 T HN 0.627 nan 8.240 nan 0.000 0.532 187 P HA -0.185 nan 4.420 nan 0.000 0.216 187 P C 1.659 179.069 177.300 0.183 0.000 1.153 187 P CA 1.417 64.603 63.100 0.144 0.000 0.858 187 P CB 0.006 31.763 31.700 0.096 0.000 0.789 188 E N 0.077 120.352 120.200 0.124 0.000 2.106 188 E HA -0.246 4.104 4.350 0.000 0.000 0.192 188 E C 2.082 178.767 176.600 0.142 0.000 0.984 188 E CA 1.026 57.489 56.400 0.106 0.000 0.806 188 E CB -0.939 28.800 29.700 0.064 0.000 0.750 188 E HN 0.303 nan 8.360 nan 0.000 0.458 189 Q N -0.232 119.678 119.800 0.183 0.000 2.084 189 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 189 Q C 1.746 178.033 176.000 0.478 0.000 0.978 189 Q CA 1.714 57.688 55.803 0.284 0.000 0.844 189 Q CB -0.214 28.664 28.738 0.234 0.000 0.898 189 Q HN 0.436 nan 8.270 nan 0.000 0.426 190 W N 1.036 122.438 121.300 0.169 0.000 2.388 190 W HA -0.110 4.550 4.660 0.000 0.000 0.294 190 W C 1.939 178.625 176.519 0.277 0.000 1.212 190 W CA 1.322 58.787 57.345 0.200 0.000 1.271 190 W CB 0.056 29.518 29.460 0.004 0.000 1.126 190 W HN -0.044 nan 8.180 nan 0.000 0.535 191 K N -0.073 120.415 120.400 0.148 0.000 2.296 191 K HA -0.076 4.244 4.320 0.000 0.000 0.200 191 K C 2.153 178.703 176.600 -0.083 0.000 1.048 191 K CA 1.443 57.702 56.287 -0.047 0.000 0.966 191 K CB -0.111 32.411 32.500 0.038 0.000 0.754 191 K HN 0.110 nan 8.250 nan 0.000 0.466 192 S N -1.027 114.643 115.700 -0.051 0.000 2.527 192 S HA 0.009 4.479 4.470 0.000 0.000 0.222 192 S C 0.101 174.497 174.600 -0.339 0.000 0.985 192 S CA -0.123 57.964 58.200 -0.188 0.000 0.921 192 S CB -0.336 62.730 63.200 -0.223 0.000 0.772 192 S HN 0.235 nan 8.310 nan 0.000 0.529 193 H N 0.536 119.565 119.070 -0.068 0.000 2.499 193 H HA 0.527 5.084 4.556 0.000 0.000 0.340 193 H C 1.050 176.266 175.328 -0.187 0.000 1.148 193 H CA -1.041 54.917 56.048 -0.150 0.000 1.215 193 H CB 0.912 30.497 29.762 -0.295 0.000 1.529 193 H HN -0.147 nan 8.280 nan 0.000 0.510 194 R N 0.910 121.387 120.500 -0.039 0.000 2.096 194 R HA -0.031 4.309 4.340 0.000 0.000 0.235 194 R C 0.019 176.276 176.300 -0.073 0.000 1.127 194 R CA 1.003 57.062 56.100 -0.069 0.000 0.968 194 R CB -0.239 30.031 30.300 -0.049 0.000 0.861 194 R HN 0.697 nan 8.270 nan 0.000 0.440 195 S N -1.893 113.760 115.700 -0.077 0.000 2.558 195 S HA 0.436 4.906 4.470 0.000 0.000 0.277 195 S C -1.467 173.086 174.600 -0.078 0.000 1.143 195 S CA -1.023 57.166 58.200 -0.018 0.000 0.865 195 S CB 0.966 64.169 63.200 0.004 0.000 1.102 195 S HN 0.084 nan 8.310 nan 0.000 0.454 196 Y N 1.510 121.907 120.300 0.162 0.000 2.429 196 Y HA 0.733 5.283 4.550 0.000 0.000 0.342 196 Y C 0.560 176.584 175.900 0.208 0.000 1.004 196 Y CA -0.077 58.157 58.100 0.223 0.000 1.075 196 Y CB 2.434 41.122 38.460 0.380 0.000 1.214 196 Y HN 1.028 nan 8.280 nan 0.000 0.455 197 S N 1.045 116.927 115.700 0.305 0.000 2.541 197 S HA 0.518 4.988 4.470 0.000 0.000 0.280 197 S C -1.353 173.199 174.600 -0.079 0.000 1.112 197 S CA -0.895 57.369 58.200 0.107 0.000 0.925 197 S CB 1.304 64.515 63.200 0.017 0.000 1.067 197 S HN 0.819 nan 8.310 nan 0.000 0.479 198 c N 3.502 121.885 118.600 -0.362 0.000 2.264 198 c HA 0.617 5.187 4.570 0.000 0.000 0.324 198 c C -0.148 173.646 174.090 -0.494 0.000 1.267 198 c CA -0.118 55.705 56.329 -0.843 0.000 1.618 198 c CB -0.326 41.532 42.510 -1.087 0.000 2.278 198 c HN 0.994 nan 8.230 nan 0.000 0.499 199 Q N 4.848 124.387 119.800 -0.436 0.000 2.347 199 Q HA 0.621 4.961 4.340 0.000 0.000 0.262 199 Q C -1.418 174.434 176.000 -0.247 0.000 0.980 199 Q CA -0.371 55.276 55.803 -0.261 0.000 0.867 199 Q CB 1.416 30.053 28.738 -0.169 0.000 1.242 199 Q HN 0.731 nan 8.270 nan 0.000 0.453 200 V N 3.863 123.650 119.914 -0.211 0.000 2.357 200 V HA 0.375 4.495 4.120 0.000 0.000 0.284 200 V C 0.056 176.063 176.094 -0.146 0.000 1.018 200 V CA -0.601 61.579 62.300 -0.200 0.000 0.841 200 V CB 1.412 33.097 31.823 -0.229 0.000 0.991 200 V HN 0.861 nan 8.190 nan 0.000 0.437 201 T N 1.702 116.183 114.554 -0.122 0.000 2.797 201 T HA 0.445 4.795 4.350 0.000 0.000 0.279 201 T C 0.359 175.025 174.700 -0.057 0.000 0.991 201 T CA -0.323 61.730 62.100 -0.079 0.000 0.979 201 T CB 1.335 70.162 68.868 -0.069 0.000 0.943 201 T HN 0.773 nan 8.240 nan 0.000 0.444 202 H N 2.490 121.474 119.070 -0.144 0.000 2.348 202 H HA 0.342 4.898 4.556 0.000 0.000 0.306 202 H C 0.833 176.106 175.328 -0.091 0.000 1.034 202 H CA 0.313 56.272 56.048 -0.150 0.000 1.395 202 H CB 0.833 30.511 29.762 -0.140 0.000 1.495 202 H HN 0.775 nan 8.280 nan 0.000 0.616 203 E N -0.802 119.269 120.200 -0.214 0.000 3.245 203 E HA 0.141 4.491 4.350 0.000 0.000 0.225 203 E C 1.649 178.190 176.600 -0.099 0.000 1.199 203 E CA 0.323 56.585 56.400 -0.230 0.000 1.004 203 E CB -0.146 29.389 29.700 -0.274 0.000 3.119 203 E HN 0.321 nan 8.360 nan 0.000 0.560 204 G N 1.092 109.859 108.800 -0.054 0.000 2.985 204 G HA2 0.044 4.004 3.960 0.000 0.000 0.209 204 G HA3 0.044 4.004 3.960 0.000 0.000 0.209 204 G C 0.349 175.242 174.900 -0.013 0.000 1.165 204 G CA 0.152 45.235 45.100 -0.028 0.000 0.776 204 G HN -0.019 nan 8.290 nan 0.000 0.541 205 S N -0.160 115.540 115.700 0.001 0.000 2.472 205 S HA 0.625 5.095 4.470 0.000 0.000 0.303 205 S C -0.443 174.151 174.600 -0.011 0.000 1.099 205 S CA -0.330 57.876 58.200 0.011 0.000 1.077 205 S CB 1.890 65.120 63.200 0.049 0.000 1.031 205 S HN 0.081 nan 8.310 nan 0.000 0.487 206 T N 2.694 117.232 114.554 -0.026 0.000 2.841 206 T HA 0.542 4.892 4.350 0.000 0.000 0.285 206 T C -0.854 173.813 174.700 -0.055 0.000 0.991 206 T CA -0.463 61.609 62.100 -0.048 0.000 0.966 206 T CB 1.156 69.995 68.868 -0.049 0.000 0.962 206 T HN 0.328 nan 8.240 nan 0.000 0.438 207 V N 3.132 122.999 119.914 -0.078 0.000 2.540 207 V HA 0.601 4.721 4.120 0.000 0.000 0.302 207 V C -0.219 175.808 176.094 -0.112 0.000 1.035 207 V CA -0.802 61.447 62.300 -0.085 0.000 0.873 207 V CB 1.877 33.646 31.823 -0.090 0.000 0.992 207 V HN 0.892 nan 8.190 nan 0.000 0.428 208 E N 3.554 123.694 120.200 -0.100 0.000 2.246 208 E HA 0.513 4.863 4.350 0.000 0.000 0.266 208 E C -1.285 175.253 176.600 -0.104 0.000 0.880 208 E CA -0.866 55.464 56.400 -0.117 0.000 0.762 208 E CB 1.475 31.119 29.700 -0.095 0.000 1.180 208 E HN 0.446 nan 8.360 nan 0.000 0.416 209 K N 1.997 122.320 120.400 -0.128 0.000 2.164 209 K HA 0.424 4.744 4.320 0.000 0.000 0.258 209 K C -0.548 176.014 176.600 -0.063 0.000 0.951 209 K CA -0.632 55.596 56.287 -0.098 0.000 0.844 209 K CB 1.893 34.319 32.500 -0.123 0.000 1.099 209 K HN 0.559 nan 8.250 nan 0.000 0.435 210 T N -0.019 114.526 114.554 -0.016 0.000 2.876 210 T HA 0.644 4.994 4.350 0.000 0.000 0.289 210 T C -0.850 173.903 174.700 0.088 0.000 1.014 210 T CA -0.674 61.452 62.100 0.043 0.000 0.986 210 T CB 0.936 69.823 68.868 0.032 0.000 1.021 210 T HN 0.323 nan 8.240 nan 0.000 0.458 211 V N 1.176 121.198 119.914 0.180 0.000 3.001 211 V HA 1.066 5.186 4.120 0.000 0.000 0.314 211 V C -0.412 175.846 176.094 0.274 0.000 1.099 211 V CA -1.079 61.362 62.300 0.235 0.000 0.989 211 V CB 1.283 33.289 31.823 0.305 0.000 1.040 211 V HN 1.307 nan 8.190 nan 0.000 0.434 212 A N 2.335 125.289 122.820 0.225 0.000 2.414 212 A HA 0.909 5.229 4.320 0.000 0.000 0.306 212 A C -1.850 175.688 177.584 -0.077 0.000 1.054 212 A CA -1.538 50.533 52.037 0.058 0.000 0.724 212 A CB 1.421 20.426 19.000 0.008 0.000 1.267 212 A HN 0.711 nan 8.150 nan 0.000 0.418 213 P HA 0.084 nan 4.420 nan 0.000 0.216 213 P C 0.824 177.998 177.300 -0.209 0.000 1.150 213 P CA 2.749 65.339 63.100 -0.851 0.000 0.843 213 P CB 0.167 31.352 31.700 -0.858 0.000 0.787 214 T N 0.000 114.481 114.554 -0.121 0.000 3.816 214 T HA 0.000 4.350 4.350 0.000 0.000 0.228 214 T CA 0.000 nan 62.100 nan 0.000 1.349 214 T CB 0.000 nan 68.868 nan 0.000 0.612 214 T HN 0.000 nan 8.240 nan 0.000 0.658