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 3b2v_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVKPSQTLSL TcTVSGGSIS SGDYYWSWIR QPPGKGLEWI DATA SEQUENCE GYIYYSGSTD YNPSLKSRVT MSVDTSKNQF SLKVNSVTAA DTAVYYcARV DATA SEQUENCE SIFGVGTFDY WGQGTLVTVS SASTKGPSVF PLAPSSXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.983 176.000 -0.028 0.000 1.003 1 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 V N 2.826 122.727 119.914 -0.023 0.000 2.872 2 V HA 0.525 4.645 4.120 0.000 0.000 0.307 2 V C -0.285 175.782 176.094 -0.045 0.000 1.072 2 V CA 0.499 62.809 62.300 0.017 0.000 1.148 2 V CB 0.376 32.279 31.823 0.132 0.000 0.954 2 V HN 0.527 nan 8.190 nan 0.000 0.490 3 Q N 2.682 122.496 119.800 0.022 0.000 2.617 3 Q HA 0.453 4.793 4.340 0.000 0.000 0.270 3 Q C -2.130 173.902 176.000 0.052 0.000 0.967 3 Q CA -1.026 54.790 55.803 0.021 0.000 0.887 3 Q CB 1.606 30.326 28.738 -0.030 0.000 1.516 3 Q HN 0.448 nan 8.270 nan 0.000 0.395 4 L N 2.207 123.477 121.223 0.079 0.000 2.589 4 L HA 0.340 4.680 4.340 0.000 0.000 0.244 4 L C 0.339 177.219 176.870 0.018 0.000 1.159 4 L CA 0.299 55.174 54.840 0.058 0.000 1.074 4 L CB 0.383 42.519 42.059 0.128 0.000 1.391 4 L HN 0.862 nan 8.230 nan 0.000 0.423 5 Q N 0.697 120.494 119.800 -0.005 0.000 2.244 5 Q HA 0.235 4.575 4.340 0.000 0.000 0.278 5 Q C 0.156 176.141 176.000 -0.025 0.000 1.093 5 Q CA -0.055 55.747 55.803 -0.002 0.000 0.916 5 Q CB -0.483 28.252 28.738 -0.005 0.000 1.159 5 Q HN 0.603 nan 8.270 nan 0.000 0.384 6 E N 1.469 121.683 120.200 0.024 0.000 2.360 6 E HA 0.487 4.837 4.350 0.000 0.000 0.269 6 E C -0.110 176.525 176.600 0.058 0.000 1.022 6 E CA 0.612 57.061 56.400 0.082 0.000 0.887 6 E CB 1.242 31.034 29.700 0.153 0.000 0.990 6 E HN 0.849 nan 8.360 nan 0.000 0.426 7 S N 1.146 116.882 115.700 0.060 0.000 2.550 7 S HA 0.857 5.327 4.470 0.000 0.000 0.270 7 S C 0.085 174.683 174.600 -0.002 0.000 1.145 7 S CA -0.405 57.802 58.200 0.013 0.000 0.852 7 S CB 1.767 64.962 63.200 -0.008 0.000 1.119 7 S HN 0.967 nan 8.310 nan 0.000 0.465 8 G N 1.353 110.139 108.800 -0.023 0.000 2.428 8 G HA2 0.117 4.077 3.960 0.000 0.000 0.202 8 G HA3 0.117 4.077 3.960 0.000 0.000 0.202 8 G C -3.087 171.782 174.900 -0.051 0.000 1.247 8 G CA -0.577 44.498 45.100 -0.041 0.000 1.020 8 G HN 0.900 nan 8.290 nan 0.000 0.529 9 P HA 0.312 nan 4.420 nan 0.000 0.261 9 P C 1.137 178.398 177.300 -0.065 0.000 1.173 9 P CA 1.012 64.073 63.100 -0.064 0.000 0.760 9 P CB 0.651 32.302 31.700 -0.082 0.000 0.783 10 G N 2.531 111.305 108.800 -0.044 0.000 2.456 10 G HA2 -0.019 3.941 3.960 0.000 0.000 0.213 10 G HA3 -0.019 3.941 3.960 0.000 0.000 0.213 10 G C 0.067 174.961 174.900 -0.009 0.000 1.215 10 G CA 0.306 45.384 45.100 -0.037 0.000 0.805 10 G HN 0.427 nan 8.290 nan 0.000 0.537 11 L N 0.306 121.543 121.223 0.023 0.000 2.343 11 L HA 0.694 5.034 4.340 0.000 0.000 0.275 11 L C -0.723 176.146 176.870 -0.001 0.000 1.056 11 L CA -0.495 54.372 54.840 0.046 0.000 0.804 11 L CB 2.242 44.362 42.059 0.101 0.000 1.203 11 L HN -0.005 nan 8.230 nan 0.000 0.440 12 V N 3.917 123.829 119.914 -0.003 0.000 2.760 12 V HA 0.428 4.548 4.120 0.000 0.000 0.309 12 V C -0.534 175.552 176.094 -0.014 0.000 1.077 12 V CA -1.031 61.252 62.300 -0.028 0.000 0.910 12 V CB 2.204 33.987 31.823 -0.067 0.000 1.008 12 V HN 0.674 nan 8.190 nan 0.000 0.424 13 K N 4.713 125.100 120.400 -0.022 0.000 2.144 13 K HA 0.451 4.771 4.320 0.000 0.000 0.270 13 K C -2.581 174.008 176.600 -0.018 0.000 1.005 13 K CA -1.511 54.766 56.287 -0.018 0.000 0.932 13 K CB 1.125 33.612 32.500 -0.023 0.000 1.021 13 K HN 0.354 nan 8.250 nan 0.000 0.462 14 P HA 0.041 nan 4.420 nan 0.000 0.272 14 P C -0.233 177.058 177.300 -0.015 0.000 1.230 14 P CA 0.044 63.138 63.100 -0.009 0.000 0.788 14 P CB 0.714 32.413 31.700 -0.002 0.000 0.949 15 S N -2.911 112.780 115.700 -0.015 0.000 2.580 15 S HA -0.234 4.236 4.470 0.000 0.000 0.251 15 S C 1.014 175.600 174.600 -0.025 0.000 1.281 15 S CA 1.330 59.519 58.200 -0.018 0.000 1.558 15 S CB -1.608 61.583 63.200 -0.014 0.000 1.996 15 S HN 0.582 nan 8.310 nan 0.000 0.656 16 Q N 1.129 120.912 119.800 -0.028 0.000 2.418 16 Q HA 0.462 4.802 4.340 0.000 0.000 0.178 16 Q C 0.286 176.258 176.000 -0.048 0.000 1.141 16 Q CA 0.737 56.518 55.803 -0.036 0.000 1.190 16 Q CB 0.018 28.735 28.738 -0.036 0.000 1.658 16 Q HN 0.478 nan 8.270 nan 0.000 0.626 17 T N 0.216 114.733 114.554 -0.061 0.000 2.937 17 T HA 0.555 4.905 4.350 0.000 0.000 0.297 17 T C -0.562 174.071 174.700 -0.112 0.000 0.991 17 T CA -0.413 61.638 62.100 -0.082 0.000 0.990 17 T CB 0.708 69.531 68.868 -0.076 0.000 0.991 17 T HN 0.508 nan 8.240 nan 0.000 0.440 18 L N 2.890 124.024 121.223 -0.148 0.000 2.410 18 L HA 0.783 5.123 4.340 0.000 0.000 0.273 18 L C 0.567 177.295 176.870 -0.237 0.000 1.144 18 L CA -0.530 54.178 54.840 -0.220 0.000 0.863 18 L CB -0.649 41.216 42.059 -0.324 0.000 1.140 18 L HN 0.878 nan 8.230 nan 0.000 0.463 19 S N 3.389 118.954 115.700 -0.224 0.000 2.547 19 S HA 0.928 5.398 4.470 0.000 0.000 0.281 19 S C -0.793 173.671 174.600 -0.226 0.000 1.118 19 S CA -0.652 57.412 58.200 -0.227 0.000 0.947 19 S CB 1.597 64.705 63.200 -0.153 0.000 1.053 19 S HN 0.770 nan 8.310 nan 0.000 0.482 20 L N 1.199 122.260 121.223 -0.270 0.000 2.409 20 L HA 0.775 5.115 4.340 0.000 0.000 0.255 20 L C -0.845 175.978 176.870 -0.079 0.000 1.027 20 L CA -0.612 54.114 54.840 -0.189 0.000 0.834 20 L CB 2.864 44.755 42.059 -0.280 0.000 1.426 20 L HN 0.730 nan 8.230 nan 0.000 0.411 21 T N 0.320 114.923 114.554 0.082 0.000 2.991 21 T HA 0.329 4.679 4.350 0.000 0.000 0.303 21 T C -1.219 173.491 174.700 0.016 0.000 1.015 21 T CA -0.298 61.837 62.100 0.059 0.000 1.007 21 T CB 1.688 70.543 68.868 -0.021 0.000 1.034 21 T HN 0.596 nan 8.240 nan 0.000 0.446 22 c N 2.854 121.303 118.600 -0.251 0.000 2.505 22 c HA 0.970 5.540 4.570 0.000 0.000 0.358 22 c C -0.719 173.061 174.090 -0.517 0.000 1.226 22 c CA 0.226 56.237 56.329 -0.530 0.000 1.900 22 c CB 1.031 42.956 42.510 -0.975 0.000 2.306 22 c HN 1.023 nan 8.230 nan 0.000 0.512 23 T N 1.480 115.842 114.554 -0.321 0.000 3.385 23 T HA 0.352 4.702 4.350 0.000 0.000 0.417 23 T C -1.484 173.160 174.700 -0.095 0.000 1.688 23 T CA -0.534 61.455 62.100 -0.186 0.000 1.107 23 T CB 0.574 69.361 68.868 -0.136 0.000 1.591 23 T HN 0.980 nan 8.240 nan 0.000 0.468 24 V N 0.956 120.827 119.914 -0.072 0.000 2.811 24 V HA 0.445 4.565 4.120 0.000 0.000 0.266 24 V C -0.158 175.920 176.094 -0.027 0.000 0.872 24 V CA -0.763 61.492 62.300 -0.075 0.000 0.992 24 V CB 1.112 32.851 31.823 -0.139 0.000 1.016 24 V HN 0.833 nan 8.190 nan 0.000 0.496 25 S N 2.135 117.836 115.700 0.001 0.000 2.442 25 S HA 0.691 5.161 4.470 0.000 0.000 0.297 25 S C 0.917 175.530 174.600 0.021 0.000 1.131 25 S CA 0.338 58.538 58.200 0.001 0.000 1.092 25 S CB 1.362 64.558 63.200 -0.008 0.000 0.998 25 S HN 1.781 nan 8.310 nan 0.000 0.478 26 G N 2.439 111.254 108.800 0.025 0.000 2.341 26 G HA2 0.199 4.159 3.960 0.000 0.000 0.278 26 G HA3 0.199 4.159 3.960 0.000 0.000 0.278 26 G C 0.178 175.123 174.900 0.074 0.000 1.111 26 G CA -0.151 44.973 45.100 0.041 0.000 0.982 26 G HN 1.279 nan 8.290 nan 0.000 0.502 27 G N -1.798 107.049 108.800 0.079 0.000 2.378 27 G HA2 0.559 4.519 3.960 0.000 0.000 0.302 27 G HA3 0.559 4.519 3.960 0.000 0.000 0.302 27 G C -0.328 174.643 174.900 0.117 0.000 1.669 27 G CA 0.362 45.538 45.100 0.127 0.000 0.920 27 G HN 1.740 nan 8.290 nan 0.000 0.697 28 S N 2.275 118.065 115.700 0.150 0.000 3.036 28 S HA 0.262 4.732 4.470 0.000 0.000 0.301 28 S C 1.997 176.681 174.600 0.140 0.000 1.205 28 S CA -0.411 57.856 58.200 0.112 0.000 0.999 28 S CB -0.693 62.569 63.200 0.104 0.000 1.337 28 S HN 0.579 nan 8.310 nan 0.000 0.515 29 I N 2.908 123.481 120.570 0.005 0.000 2.367 29 I HA -0.247 3.923 4.170 0.000 0.000 0.260 29 I C 0.838 177.080 176.117 0.208 0.000 1.078 29 I CA 1.174 62.406 61.300 -0.113 0.000 1.388 29 I CB -0.324 37.510 38.000 -0.276 0.000 1.067 29 I HN 0.486 nan 8.210 nan 0.000 0.450 30 S N 0.838 116.659 115.700 0.201 0.000 2.921 30 S HA 0.411 4.881 4.470 0.000 0.000 0.244 30 S C -0.141 174.624 174.600 0.274 0.000 1.291 30 S CA -0.260 58.122 58.200 0.304 0.000 1.010 30 S CB 0.747 64.089 63.200 0.238 0.000 1.255 30 S HN 0.380 nan 8.310 nan 0.000 0.492 31 S N 1.408 117.091 115.700 -0.029 0.000 2.543 31 S HA 0.539 5.009 4.470 0.000 0.000 0.274 31 S C 0.430 174.353 174.600 -1.128 0.000 1.149 31 S CA -0.482 57.317 58.200 -0.669 0.000 0.866 31 S CB 0.917 63.941 63.200 -0.293 0.000 1.111 31 S HN 0.539 nan 8.310 nan 0.000 0.457 32 G N 1.330 109.265 108.800 -1.442 0.000 3.295 32 G HA2 0.190 4.150 3.960 0.000 0.000 0.231 32 G HA3 0.190 4.150 3.960 0.000 0.000 0.231 32 G C -0.020 174.388 174.900 -0.821 0.000 1.277 32 G CA -0.057 44.461 45.100 -0.971 0.000 1.013 32 G HN 0.677 nan 8.290 nan 0.000 0.509 33 D N -0.799 118.995 120.400 -1.010 0.000 2.369 33 D HA 0.188 4.828 4.640 0.000 0.000 0.211 33 D C -0.357 175.194 176.300 -1.248 0.000 1.077 33 D CA 0.277 53.473 54.000 -1.341 0.000 0.842 33 D CB 0.292 40.084 40.800 -1.679 0.000 0.947 33 D HN 0.492 nan 8.370 nan 0.000 0.509 34 Y N -0.702 119.281 120.300 -0.527 0.000 2.441 34 Y HA 0.338 4.888 4.550 0.000 0.000 0.334 34 Y C -1.003 174.371 175.900 -0.876 0.000 1.061 34 Y CA -1.474 56.182 58.100 -0.740 0.000 1.032 34 Y CB 1.058 38.863 38.460 -1.091 0.000 1.266 34 Y HN -0.261 nan 8.280 nan 0.000 0.441 35 Y N 1.131 121.093 120.300 -0.564 0.000 2.313 35 Y HA 0.268 4.818 4.550 0.000 0.000 0.332 35 Y C -0.714 174.818 175.900 -0.613 0.000 1.071 35 Y CA -0.826 56.974 58.100 -0.500 0.000 1.169 35 Y CB 0.834 38.908 38.460 -0.642 0.000 1.192 35 Y HN 0.521 nan 8.280 nan 0.000 0.487 36 W N 2.437 123.711 121.300 -0.044 0.000 2.429 36 W HA 0.645 5.305 4.660 0.000 0.000 0.314 36 W C -0.464 175.861 176.519 -0.323 0.000 1.062 36 W CA -0.298 56.824 57.345 -0.372 0.000 1.211 36 W CB 1.537 30.425 29.460 -0.953 0.000 1.305 36 W HN 0.394 nan 8.180 nan 0.000 0.476 37 S N 1.089 116.820 115.700 0.051 0.000 2.732 37 S HA 0.662 5.132 4.470 0.000 0.000 0.293 37 S C -1.802 172.836 174.600 0.063 0.000 1.159 37 S CA -0.997 57.351 58.200 0.247 0.000 0.847 37 S CB 1.634 65.145 63.200 0.518 0.000 1.169 37 S HN 0.406 nan 8.310 nan 0.000 0.501 38 W N 0.514 121.931 121.300 0.194 0.000 3.129 38 W HA 0.741 5.401 4.660 0.000 0.000 0.333 38 W C -1.506 174.989 176.519 -0.039 0.000 1.141 38 W CA -0.360 57.055 57.345 0.117 0.000 1.224 38 W CB 1.037 30.588 29.460 0.152 0.000 1.393 38 W HN 0.431 nan 8.180 nan 0.000 0.499 39 I N 2.495 123.208 120.570 0.238 0.000 2.802 39 I HA 0.689 4.859 4.170 0.000 0.000 0.298 39 I C -0.406 175.795 176.117 0.141 0.000 1.176 39 I CA -1.301 60.090 61.300 0.152 0.000 1.025 39 I CB 2.010 40.097 38.000 0.144 0.000 1.243 39 I HN 0.421 nan 8.210 nan 0.000 0.424 40 R N 2.130 122.600 120.500 -0.050 0.000 2.855 40 R HA 0.868 5.209 4.340 0.000 0.000 0.266 40 R C -1.278 174.941 176.300 -0.135 0.000 1.034 40 R CA -0.929 54.973 56.100 -0.329 0.000 0.944 40 R CB 1.375 30.986 30.300 -1.149 0.000 1.219 40 R HN 0.624 nan 8.270 nan 0.000 0.474 41 Q N 0.856 120.564 119.800 -0.153 0.000 2.526 41 Q HA 0.307 4.647 4.340 0.000 0.000 0.238 41 Q C -2.558 173.419 176.000 -0.039 0.000 0.866 41 Q CA -2.136 53.654 55.803 -0.021 0.000 0.801 41 Q CB 2.422 31.207 28.738 0.079 0.000 1.380 41 Q HN 0.541 nan 8.270 nan 0.000 0.446 42 P HA 0.055 nan 4.420 nan 0.000 0.264 42 P C -2.569 174.741 177.300 0.016 0.000 1.193 42 P CA -0.901 62.200 63.100 0.003 0.000 0.763 42 P CB 0.042 31.748 31.700 0.011 0.000 0.810 43 P HA 0.046 nan 4.420 nan 0.000 0.266 43 P C 0.754 178.067 177.300 0.022 0.000 1.215 43 P CA 0.894 64.006 63.100 0.019 0.000 0.763 43 P CB -0.057 31.653 31.700 0.017 0.000 0.806 44 G N 0.627 109.441 108.800 0.024 0.000 2.248 44 G HA2 0.135 4.095 3.960 0.000 0.000 0.252 44 G HA3 0.135 4.095 3.960 0.000 0.000 0.252 44 G C 0.020 174.936 174.900 0.027 0.000 1.085 44 G CA 0.201 45.315 45.100 0.024 0.000 0.845 44 G HN 0.898 nan 8.290 nan 0.000 0.494 45 K N -1.441 118.978 120.400 0.031 0.000 2.680 45 K HA 0.987 5.307 4.320 0.000 0.000 0.295 45 K C 0.770 177.397 176.600 0.045 0.000 1.052 45 K CA 0.416 56.724 56.287 0.035 0.000 0.863 45 K CB -0.129 32.391 32.500 0.033 0.000 1.549 45 K HN 1.865 nan 8.250 nan 0.000 0.391 46 G N 0.058 108.888 108.800 0.049 0.000 2.614 46 G HA2 0.500 4.460 3.960 0.000 0.000 0.239 46 G HA3 0.500 4.460 3.960 0.000 0.000 0.239 46 G C 0.085 175.038 174.900 0.087 0.000 1.240 46 G CA -0.340 44.799 45.100 0.064 0.000 0.842 46 G HN 0.691 nan 8.290 nan 0.000 0.584 47 L N 0.116 121.409 121.223 0.116 0.000 2.397 47 L HA 0.345 4.685 4.340 0.000 0.000 0.271 47 L C 0.669 177.639 176.870 0.168 0.000 1.148 47 L CA 0.005 54.943 54.840 0.164 0.000 0.825 47 L CB 1.102 43.294 42.059 0.221 0.000 1.117 47 L HN 0.612 nan 8.230 nan 0.000 0.456 48 E N 2.132 122.423 120.200 0.151 0.000 2.191 48 E HA 0.150 4.500 4.350 0.000 0.000 0.263 48 E C -1.528 175.202 176.600 0.217 0.000 0.881 48 E CA -0.837 55.666 56.400 0.172 0.000 0.757 48 E CB 1.010 30.769 29.700 0.098 0.000 1.147 48 E HN 0.510 nan 8.360 nan 0.000 0.414 49 W N 6.201 127.577 121.300 0.127 0.000 2.238 49 W HA 0.267 4.927 4.660 0.000 0.000 0.321 49 W C -0.307 176.312 176.519 0.167 0.000 1.293 49 W CA -0.131 57.318 57.345 0.173 0.000 1.204 49 W CB 0.604 30.207 29.460 0.238 0.000 1.167 49 W HN 0.676 nan 8.180 nan 0.000 0.553 50 I N 3.751 123.880 120.570 -0.735 0.000 2.900 50 I HA 0.462 4.633 4.170 0.000 0.000 0.251 50 I C 1.374 176.812 176.117 -1.132 0.000 1.102 50 I CA 1.039 61.948 61.300 -0.652 0.000 1.457 50 I CB -0.239 37.611 38.000 -0.250 0.000 1.285 50 I HN 0.617 nan 8.210 nan 0.000 0.459 51 G N -1.244 106.831 108.800 -1.209 0.000 2.315 51 G HA2 0.403 4.363 3.960 0.000 0.000 0.294 51 G HA3 0.403 4.363 3.960 0.000 0.000 0.294 51 G C -1.990 172.975 174.900 0.109 0.000 1.300 51 G CA -0.200 44.600 45.100 -0.500 0.000 0.843 51 G HN 0.216 nan 8.290 nan 0.000 0.527 52 Y N -2.289 118.220 120.300 0.348 0.000 2.779 52 Y HA 0.811 5.361 4.550 0.000 0.000 0.340 52 Y C -1.638 174.462 175.900 0.333 0.000 1.252 52 Y CA -1.481 56.844 58.100 0.376 0.000 1.072 52 Y CB 1.553 40.269 38.460 0.427 0.000 1.343 52 Y HN 1.077 nan 8.280 nan 0.000 0.450 53 I N 1.655 122.660 120.570 0.725 0.000 2.586 53 I HA 0.679 4.849 4.170 0.000 0.000 0.288 53 I C -1.286 175.098 176.117 0.446 0.000 1.147 53 I CA -0.497 61.095 61.300 0.487 0.000 1.047 53 I CB 0.890 39.092 38.000 0.337 0.000 1.244 53 I HN 1.010 nan 8.210 nan 0.000 0.429 54 Y N 5.323 125.831 120.300 0.345 0.000 2.316 54 Y HA 0.298 4.848 4.550 0.000 0.000 0.324 54 Y C -0.060 176.023 175.900 0.305 0.000 1.267 54 Y CA -0.474 57.736 58.100 0.183 0.000 1.311 54 Y CB 0.301 38.754 38.460 -0.011 0.000 1.267 54 Y HN 0.755 nan 8.280 nan 0.000 0.516 55 Y N 1.627 121.985 120.300 0.096 0.000 3.168 55 Y HA 0.394 4.944 4.550 0.000 0.000 0.373 55 Y C -0.042 175.888 175.900 0.050 0.000 1.073 55 Y CA -0.765 57.390 58.100 0.092 0.000 2.070 55 Y CB -1.106 37.411 38.460 0.094 0.000 2.252 55 Y HN 1.025 nan 8.280 nan 0.000 0.404 56 S N -0.329 115.399 115.700 0.047 0.000 2.322 56 S HA 0.434 4.904 4.470 0.000 0.000 0.321 56 S C 0.282 174.903 174.600 0.036 0.000 0.712 56 S CA -0.808 57.359 58.200 -0.055 0.000 0.793 56 S CB -0.144 62.944 63.200 -0.187 0.000 1.162 56 S HN 1.637 nan 8.310 nan 0.000 0.475 57 G N 3.180 112.009 108.800 0.049 0.000 2.698 57 G HA2 -0.298 3.662 3.960 0.000 0.000 0.337 57 G HA3 -0.298 3.662 3.960 0.000 0.000 0.337 57 G C 0.465 175.412 174.900 0.079 0.000 1.196 57 G CA 0.714 45.847 45.100 0.055 0.000 0.965 57 G HN 2.282 nan 8.290 nan 0.000 0.550 58 S N 0.652 116.388 115.700 0.061 0.000 4.130 58 S HA 0.076 4.546 4.470 0.000 0.000 0.224 58 S C 0.629 175.280 174.600 0.084 0.000 0.681 58 S CA 1.940 60.189 58.200 0.081 0.000 1.328 58 S CB -1.220 62.064 63.200 0.140 0.000 1.885 58 S HN 2.076 nan 8.310 nan 0.000 0.366 59 T N -0.190 114.313 114.554 -0.086 0.000 2.937 59 T HA 0.725 5.075 4.350 0.000 0.000 0.283 59 T C -0.905 173.491 174.700 -0.508 0.000 1.012 59 T CA -0.725 61.210 62.100 -0.275 0.000 0.997 59 T CB 2.156 70.742 68.868 -0.470 0.000 1.136 59 T HN 0.505 nan 8.240 nan 0.000 0.551 60 D N -0.296 119.577 120.400 -0.878 0.000 2.990 60 D HA 0.425 5.065 4.640 0.000 0.000 0.227 60 D C -1.648 174.322 176.300 -0.551 0.000 1.249 60 D CA -0.514 53.091 54.000 -0.660 0.000 0.891 60 D CB 1.139 41.684 40.800 -0.425 0.000 1.647 60 D HN 0.672 nan 8.370 nan 0.000 0.530 61 Y N 1.001 121.223 120.300 -0.129 0.000 2.650 61 Y HA 0.443 4.993 4.550 0.000 0.000 0.331 61 Y C 0.685 176.550 175.900 -0.059 0.000 1.082 61 Y CA -1.491 56.486 58.100 -0.205 0.000 1.171 61 Y CB 1.141 39.510 38.460 -0.152 0.000 1.326 61 Y HN 0.306 nan 8.280 nan 0.000 0.513 62 N N 1.969 120.685 118.700 0.026 0.000 2.408 62 N HA 0.184 4.924 4.740 0.000 0.000 0.257 62 N C -2.165 173.441 175.510 0.160 0.000 1.064 62 N CA -2.112 51.052 53.050 0.191 0.000 0.952 62 N CB 1.241 39.790 38.487 0.102 0.000 1.093 62 N HN 0.292 nan 8.380 nan 0.000 0.490 63 P HA -0.239 nan 4.420 nan 0.000 0.216 63 P C 1.478 178.836 177.300 0.097 0.000 1.154 63 P CA 1.644 64.818 63.100 0.123 0.000 0.865 63 P CB 0.141 31.911 31.700 0.117 0.000 0.789 64 S N -0.514 115.252 115.700 0.111 0.000 2.381 64 S HA -0.242 4.228 4.470 0.000 0.000 0.230 64 S C 1.729 176.361 174.600 0.055 0.000 1.052 64 S CA 1.660 59.910 58.200 0.084 0.000 1.068 64 S CB -1.652 61.608 63.200 0.099 0.000 0.918 64 S HN 0.109 nan 8.310 nan 0.000 0.448 65 L N 0.823 122.070 121.223 0.041 0.000 2.650 65 L HA 0.304 4.644 4.340 0.000 0.000 0.235 65 L C 0.799 177.670 176.870 0.002 0.000 1.149 65 L CA 0.351 55.195 54.840 0.006 0.000 0.887 65 L CB -0.644 41.393 42.059 -0.037 0.000 1.021 65 L HN 0.332 nan 8.230 nan 0.000 0.441 66 K N -0.108 120.307 120.400 0.024 0.000 3.257 66 K HA -0.275 4.045 4.320 0.000 0.000 0.270 66 K C 0.850 177.458 176.600 0.013 0.000 0.984 66 K CA 0.588 56.889 56.287 0.023 0.000 0.739 66 K CB -1.445 31.066 32.500 0.019 0.000 1.351 66 K HN 0.368 nan 8.250 nan 0.000 0.463 67 S N -2.668 113.046 115.700 0.023 0.000 3.127 67 S HA -0.290 4.180 4.470 0.000 0.000 0.281 67 S C 1.112 175.698 174.600 -0.023 0.000 1.293 67 S CA 1.823 60.037 58.200 0.024 0.000 1.156 67 S CB -0.619 62.599 63.200 0.031 0.000 1.389 67 S HN 0.618 nan 8.310 nan 0.000 0.672 68 R N 0.765 121.232 120.500 -0.055 0.000 2.119 68 R HA 0.111 4.451 4.340 0.000 0.000 0.222 68 R C 1.034 177.238 176.300 -0.160 0.000 1.088 68 R CA 1.252 57.302 56.100 -0.083 0.000 0.984 68 R CB -0.144 30.116 30.300 -0.067 0.000 0.884 68 R HN 0.520 nan 8.270 nan 0.000 0.447 69 V N -0.158 119.597 119.914 -0.264 0.000 2.834 69 V HA 0.488 4.608 4.120 0.000 0.000 0.301 69 V C 0.169 175.912 176.094 -0.585 0.000 1.066 69 V CA -0.764 61.277 62.300 -0.431 0.000 1.052 69 V CB 1.461 32.916 31.823 -0.613 0.000 1.021 69 V HN 0.268 nan 8.190 nan 0.000 0.480 70 T N 1.028 115.291 114.554 -0.484 0.000 2.883 70 T HA 0.732 5.082 4.350 0.000 0.000 0.301 70 T C -0.647 173.905 174.700 -0.246 0.000 1.158 70 T CA -0.955 60.873 62.100 -0.453 0.000 1.007 70 T CB 1.903 70.725 68.868 -0.077 0.000 1.186 70 T HN 0.663 nan 8.240 nan 0.000 0.499 71 M N 1.746 121.368 119.600 0.036 0.000 2.762 71 M HA 0.802 5.282 4.480 0.000 0.000 0.306 71 M C -0.260 176.167 176.300 0.212 0.000 1.223 71 M CA -0.761 54.651 55.300 0.186 0.000 0.896 71 M CB 2.118 34.951 32.600 0.389 0.000 1.684 71 M HN 1.125 nan 8.290 nan 0.000 0.491 72 S N -0.330 115.516 115.700 0.243 0.000 2.645 72 S HA 0.581 5.051 4.470 0.000 0.000 0.268 72 S C -1.534 173.209 174.600 0.239 0.000 1.110 72 S CA -0.945 57.375 58.200 0.199 0.000 0.823 72 S CB 1.391 64.665 63.200 0.124 0.000 1.091 72 S HN 0.462 nan 8.310 nan 0.000 0.466 73 V N 1.794 121.815 119.914 0.179 0.000 2.558 73 V HA 0.369 4.489 4.120 0.000 0.000 0.261 73 V C -0.874 175.285 176.094 0.108 0.000 0.958 73 V CA -0.466 61.942 62.300 0.181 0.000 0.852 73 V CB 0.872 32.807 31.823 0.186 0.000 1.067 73 V HN 0.989 nan 8.190 nan 0.000 0.468 74 D N 2.043 122.493 120.400 0.084 0.000 2.412 74 D HA 0.018 4.658 4.640 0.000 0.000 0.257 74 D C 1.137 177.458 176.300 0.034 0.000 1.217 74 D CA 0.904 54.932 54.000 0.046 0.000 0.897 74 D CB 1.789 42.605 40.800 0.026 0.000 1.132 74 D HN 0.487 nan 8.370 nan 0.000 0.493 75 T N 1.634 116.206 114.554 0.031 0.000 3.037 75 T HA -0.007 4.343 4.350 0.000 0.000 0.252 75 T C 1.685 176.393 174.700 0.014 0.000 1.073 75 T CA 0.746 62.861 62.100 0.025 0.000 1.091 75 T CB 0.136 69.027 68.868 0.038 0.000 0.935 75 T HN 0.349 nan 8.240 nan 0.000 0.488 76 S N 1.656 117.363 115.700 0.012 0.000 2.506 76 S HA -0.200 4.270 4.470 0.000 0.000 0.312 76 S C 2.313 176.911 174.600 -0.002 0.000 1.079 76 S CA 2.268 60.471 58.200 0.005 0.000 1.755 76 S CB -0.947 62.255 63.200 0.003 0.000 1.371 76 S HN 0.730 nan 8.310 nan 0.000 0.430 77 K N 1.255 121.650 120.400 -0.008 0.000 2.640 77 K HA 0.014 4.334 4.320 0.000 0.000 0.193 77 K C 0.590 177.171 176.600 -0.030 0.000 1.036 77 K CA 1.088 57.364 56.287 -0.018 0.000 0.962 77 K CB -1.535 30.951 32.500 -0.023 0.000 0.791 77 K HN 0.567 nan 8.250 nan 0.000 0.491 78 N N 0.284 118.969 118.700 -0.026 0.000 2.696 78 N HA -0.187 4.554 4.740 0.000 0.000 0.256 78 N C -0.668 174.793 175.510 -0.081 0.000 1.031 78 N CA 1.438 54.462 53.050 -0.043 0.000 0.730 78 N CB -1.433 37.030 38.487 -0.040 0.000 0.894 78 N HN 0.867 nan 8.380 nan 0.000 0.544 79 Q N -0.344 119.418 119.800 -0.063 0.000 2.687 79 Q HA 0.773 5.113 4.340 0.000 0.000 0.305 79 Q C -0.616 175.398 176.000 0.022 0.000 1.006 79 Q CA -0.939 54.798 55.803 -0.110 0.000 0.763 79 Q CB 1.199 29.852 28.738 -0.142 0.000 1.506 79 Q HN 0.269 nan 8.270 nan 0.000 0.459 80 F N -2.466 117.482 119.950 -0.004 0.000 2.664 80 F HA 0.930 5.457 4.527 0.000 0.000 0.317 80 F C -1.039 174.933 175.800 0.286 0.000 1.108 80 F CA -0.803 57.264 58.000 0.112 0.000 0.957 80 F CB 1.911 40.980 39.000 0.115 0.000 1.365 80 F HN 0.395 nan 8.300 nan 0.000 0.475 81 S N 1.493 117.514 115.700 0.535 0.000 2.537 81 S HA 0.598 5.068 4.470 0.000 0.000 0.270 81 S C -1.832 172.803 174.600 0.059 0.000 1.142 81 S CA -0.557 57.797 58.200 0.257 0.000 0.870 81 S CB 1.959 65.206 63.200 0.078 0.000 1.112 81 S HN 0.746 nan 8.310 nan 0.000 0.466 82 L N 2.755 123.744 121.223 -0.390 0.000 2.416 82 L HA 0.672 5.012 4.340 0.000 0.000 0.262 82 L C -0.650 176.010 176.870 -0.350 0.000 1.093 82 L CA 0.146 54.625 54.840 -0.601 0.000 0.801 82 L CB 0.509 41.898 42.059 -1.116 0.000 1.191 82 L HN 0.644 nan 8.230 nan 0.000 0.459 83 K N 2.685 122.897 120.400 -0.314 0.000 2.535 83 K HA 0.521 4.842 4.320 0.000 0.000 0.251 83 K C -1.734 174.713 176.600 -0.254 0.000 0.942 83 K CA -0.715 55.421 56.287 -0.252 0.000 0.798 83 K CB 2.030 34.426 32.500 -0.172 0.000 1.267 83 K HN 0.246 nan 8.250 nan 0.000 0.434 84 V N 2.084 121.863 119.914 -0.226 0.000 2.370 84 V HA 0.245 4.365 4.120 0.000 0.000 0.283 84 V C -0.268 175.750 176.094 -0.128 0.000 1.023 84 V CA -0.993 61.208 62.300 -0.164 0.000 0.857 84 V CB 0.950 32.707 31.823 -0.111 0.000 0.985 84 V HN 0.884 nan 8.190 nan 0.000 0.443 85 N N 1.794 120.431 118.700 -0.104 0.000 2.466 85 N HA 0.575 5.315 4.740 0.000 0.000 0.294 85 N C 0.164 175.641 175.510 -0.056 0.000 1.129 85 N CA -0.267 52.737 53.050 -0.078 0.000 0.931 85 N CB 1.696 40.143 38.487 -0.068 0.000 1.193 85 N HN 0.538 nan 8.380 nan 0.000 0.500 86 S N -2.361 113.313 115.700 -0.045 0.000 2.931 86 S HA -0.168 4.302 4.470 0.000 0.000 0.271 86 S C 0.058 174.644 174.600 -0.022 0.000 1.309 86 S CA 0.445 58.628 58.200 -0.030 0.000 1.181 86 S CB -2.641 60.544 63.200 -0.024 0.000 1.435 86 S HN 1.552 nan 8.310 nan 0.000 0.670 87 V N 1.228 121.124 119.914 -0.029 0.000 2.964 87 V HA 0.293 4.413 4.120 0.000 0.000 0.286 87 V C 0.518 176.610 176.094 -0.004 0.000 1.363 87 V CA 0.942 63.231 62.300 -0.017 0.000 1.411 87 V CB 0.064 31.866 31.823 -0.036 0.000 0.835 87 V HN 0.854 nan 8.190 nan 0.000 0.487 88 T N 2.091 116.652 114.554 0.011 0.000 2.916 88 T HA 0.769 5.119 4.350 0.000 0.000 0.292 88 T C 1.228 175.943 174.700 0.025 0.000 1.064 88 T CA 0.059 62.168 62.100 0.015 0.000 1.011 88 T CB 1.829 70.707 68.868 0.017 0.000 1.152 88 T HN 1.969 nan 8.240 nan 0.000 0.510 89 A N 1.626 124.461 122.820 0.025 0.000 1.942 89 A HA -0.152 4.168 4.320 0.000 0.000 0.227 89 A C 2.248 179.855 177.584 0.039 0.000 1.445 89 A CA 2.989 55.045 52.037 0.032 0.000 0.704 89 A CB -1.624 17.392 19.000 0.027 0.000 0.841 89 A HN 1.690 nan 8.150 nan 0.000 0.495 90 A N -2.047 120.794 122.820 0.036 0.000 2.370 90 A HA 0.341 4.661 4.320 0.000 0.000 0.238 90 A C 1.122 178.736 177.584 0.050 0.000 1.289 90 A CA 0.945 53.005 52.037 0.039 0.000 0.885 90 A CB -0.320 18.699 19.000 0.032 0.000 0.961 90 A HN 0.501 nan 8.150 nan 0.000 0.499 91 D N -0.488 119.950 120.400 0.062 0.000 2.354 91 D HA 0.043 4.683 4.640 0.000 0.000 0.209 91 D C 0.220 176.610 176.300 0.150 0.000 1.015 91 D CA 0.528 54.587 54.000 0.099 0.000 0.867 91 D CB 0.225 41.074 40.800 0.081 0.000 0.933 91 D HN 0.278 nan 8.370 nan 0.000 0.520 92 T N 1.024 115.643 114.554 0.107 0.000 2.831 92 T HA 0.458 4.808 4.350 0.000 0.000 0.291 92 T C 0.180 174.957 174.700 0.128 0.000 0.981 92 T CA 0.021 62.190 62.100 0.115 0.000 1.174 92 T CB 1.080 69.994 68.868 0.076 0.000 0.929 92 T HN 0.142 nan 8.240 nan 0.000 0.532 93 A N 2.887 125.826 122.820 0.198 0.000 4.056 93 A HA 0.693 5.013 4.320 0.000 0.000 0.277 93 A C -1.567 176.118 177.584 0.168 0.000 1.037 93 A CA -0.812 51.303 52.037 0.130 0.000 0.572 93 A CB 0.680 19.677 19.000 -0.005 0.000 1.685 93 A HN 0.671 nan 8.150 nan 0.000 0.799 94 V N 0.735 120.670 119.914 0.034 0.000 2.443 94 V HA 0.533 4.653 4.120 0.000 0.000 0.293 94 V C -1.656 174.372 176.094 -0.110 0.000 1.021 94 V CA -0.460 61.831 62.300 -0.014 0.000 0.848 94 V CB 0.840 32.519 31.823 -0.240 0.000 0.998 94 V HN 0.610 nan 8.190 nan 0.000 0.424 95 Y N 3.753 123.989 120.300 -0.108 0.000 2.350 95 Y HA 0.529 5.079 4.550 0.000 0.000 0.340 95 Y C -0.079 175.858 175.900 0.062 0.000 1.006 95 Y CA -1.234 56.909 58.100 0.072 0.000 1.166 95 Y CB 0.477 39.044 38.460 0.179 0.000 1.168 95 Y HN 0.544 nan 8.280 nan 0.000 0.502 96 Y N 2.457 122.982 120.300 0.376 0.000 2.326 96 Y HA 0.393 4.943 4.550 0.000 0.000 0.337 96 Y C 0.613 176.544 175.900 0.052 0.000 1.023 96 Y CA -1.074 57.187 58.100 0.268 0.000 1.143 96 Y CB 0.932 39.641 38.460 0.416 0.000 1.183 96 Y HN 0.729 nan 8.280 nan 0.000 0.485 97 c N 1.709 120.250 118.600 -0.099 0.000 2.398 97 c HA 0.979 5.549 4.570 0.000 0.000 0.364 97 c C 0.082 174.039 174.090 -0.222 0.000 1.219 97 c CA -0.537 55.408 56.329 -0.641 0.000 2.312 97 c CB -0.052 41.825 42.510 -1.055 0.000 2.428 97 c HN 0.977 nan 8.230 nan 0.000 0.564 98 A N 2.769 125.457 122.820 -0.219 0.000 2.612 98 A HA 0.840 5.160 4.320 0.000 0.000 0.293 98 A C -0.936 176.636 177.584 -0.021 0.000 1.075 98 A CA -0.727 51.165 52.037 -0.241 0.000 0.680 98 A CB 1.220 19.599 19.000 -1.034 0.000 1.279 98 A HN 1.094 nan 8.150 nan 0.000 0.411 99 R N 1.032 121.512 120.500 -0.034 0.000 2.460 99 R HA 0.697 5.037 4.340 0.000 0.000 0.303 99 R C -1.531 174.621 176.300 -0.247 0.000 0.968 99 R CA -0.323 55.658 56.100 -0.198 0.000 0.889 99 R CB 1.544 31.644 30.300 -0.332 0.000 1.123 99 R HN 0.546 nan 8.270 nan 0.000 0.455 100 V N 2.445 122.162 119.914 -0.327 0.000 2.732 100 V HA 0.257 4.377 4.120 0.000 0.000 0.310 100 V C 0.307 176.294 176.094 -0.177 0.000 1.053 100 V CA -0.150 61.976 62.300 -0.290 0.000 0.957 100 V CB 2.056 33.671 31.823 -0.346 0.000 1.018 100 V HN 0.958 nan 8.190 nan 0.000 0.452 101 S N 2.060 117.692 115.700 -0.114 0.000 2.603 101 S HA 0.307 4.777 4.470 0.000 0.000 0.232 101 S C 1.191 175.826 174.600 0.057 0.000 1.016 101 S CA -0.007 58.205 58.200 0.020 0.000 0.976 101 S CB -0.143 63.039 63.200 -0.030 0.000 0.921 101 S HN 0.634 nan 8.310 nan 0.000 0.516 102 I N 0.374 120.970 120.570 0.043 0.000 4.885 102 I HA -0.526 3.644 4.170 0.000 0.000 0.039 102 I C 1.327 177.516 176.117 0.121 0.000 0.634 102 I CA 2.283 63.661 61.300 0.130 0.000 0.310 102 I CB -1.646 36.567 38.000 0.355 0.000 0.376 102 I HN 0.309 nan 8.210 nan 0.000 0.151 103 F N 1.730 121.598 119.950 -0.136 0.000 2.269 103 F HA -0.039 4.488 4.527 -0.000 0.000 0.301 103 F C 2.267 178.012 175.800 -0.092 0.000 1.082 103 F CA 0.889 58.820 58.000 -0.116 0.000 1.360 103 F CB -0.600 38.317 39.000 -0.137 0.000 1.041 103 F HN 0.458 nan 8.300 nan 0.000 0.512 104 G N 0.365 109.224 108.800 0.098 0.000 2.935 104 G HA2 0.153 4.113 3.960 0.000 0.000 0.157 104 G HA3 0.153 4.113 3.960 0.000 0.000 0.157 104 G C -0.179 174.708 174.900 -0.022 0.000 1.712 104 G CA -0.218 44.897 45.100 0.024 0.000 1.071 104 G HN -0.072 nan 8.290 nan 0.000 0.539 105 V N 1.181 121.072 119.914 -0.039 0.000 2.726 105 V HA 0.185 4.305 4.120 0.000 0.000 0.304 105 V C 1.813 177.851 176.094 -0.093 0.000 1.115 105 V CA 0.623 62.884 62.300 -0.065 0.000 1.264 105 V CB 0.322 32.104 31.823 -0.067 0.000 0.867 105 V HN 0.778 nan 8.190 nan 0.000 0.498 106 G N 2.997 111.723 108.800 -0.124 0.000 3.186 106 G HA2 0.233 4.194 3.960 0.000 0.000 0.214 106 G HA3 0.233 4.194 3.960 0.000 0.000 0.214 106 G C 0.438 175.179 174.900 -0.265 0.000 1.222 106 G CA 0.394 45.388 45.100 -0.178 0.000 0.921 106 G HN 0.703 nan 8.290 nan 0.000 0.504 107 T N -0.503 113.911 114.554 -0.232 0.000 2.887 107 T HA 0.483 4.833 4.350 0.000 0.000 0.292 107 T C -0.702 173.848 174.700 -0.250 0.000 1.087 107 T CA -0.672 61.236 62.100 -0.321 0.000 1.009 107 T CB 0.855 69.604 68.868 -0.199 0.000 1.203 107 T HN -0.030 nan 8.240 nan 0.000 0.518 108 F N 2.773 122.670 119.950 -0.088 0.000 2.623 108 F HA 0.128 4.655 4.527 0.000 0.000 0.386 108 F C 1.441 177.269 175.800 0.047 0.000 1.068 108 F CA 0.323 58.263 58.000 -0.100 0.000 1.265 108 F CB 0.130 39.104 39.000 -0.042 0.000 1.026 108 F HN 0.715 nan 8.300 nan 0.000 0.568 109 D N -0.941 119.566 120.400 0.178 0.000 2.186 109 D HA 0.060 4.700 4.640 0.000 0.000 0.316 109 D C -0.872 175.628 176.300 0.334 0.000 1.071 109 D CA 0.047 54.115 54.000 0.113 0.000 0.869 109 D CB 0.089 40.745 40.800 -0.239 0.000 1.623 109 D HN 0.197 nan 8.370 nan 0.000 0.531 110 Y N 0.269 120.687 120.300 0.197 0.000 2.329 110 Y HA 0.490 5.040 4.550 0.000 0.000 0.328 110 Y C -1.257 174.792 175.900 0.249 0.000 0.992 110 Y CA -1.879 56.351 58.100 0.216 0.000 1.151 110 Y CB 0.766 39.281 38.460 0.092 0.000 1.150 110 Y HN -0.070 nan 8.280 nan 0.000 0.450 111 W N 1.412 122.791 121.300 0.132 0.000 2.570 111 W HA 0.714 5.374 4.660 0.000 0.000 0.337 111 W C 0.655 177.201 176.519 0.045 0.000 1.067 111 W CA -1.317 56.050 57.345 0.037 0.000 1.229 111 W CB 1.305 30.676 29.460 -0.147 0.000 1.355 111 W HN 0.683 nan 8.180 nan 0.000 0.555 112 G N 0.254 109.222 108.800 0.280 0.000 2.636 112 G HA2 0.354 4.314 3.960 0.000 0.000 0.246 112 G HA3 0.354 4.314 3.960 0.000 0.000 0.246 112 G C 0.980 176.043 174.900 0.273 0.000 1.216 112 G CA 0.213 45.438 45.100 0.208 0.000 0.854 112 G HN 0.750 nan 8.290 nan 0.000 0.572 113 Q N -0.566 119.345 119.800 0.186 0.000 2.340 113 Q HA 0.104 4.444 4.340 0.000 0.000 0.215 113 Q C 2.017 178.209 176.000 0.319 0.000 0.998 113 Q CA 2.318 58.233 55.803 0.186 0.000 0.921 113 Q CB -1.294 27.506 28.738 0.104 0.000 0.926 113 Q HN 2.846 nan 8.270 nan 0.000 0.426 114 G N -1.363 107.681 108.800 0.408 0.000 3.129 114 G HA2 0.126 4.086 3.960 0.000 0.000 0.686 114 G HA3 0.126 4.086 3.960 0.000 0.000 0.686 114 G C -0.015 174.917 174.900 0.054 0.000 0.989 114 G CA 0.559 45.790 45.100 0.219 0.000 0.810 114 G HN 1.394 nan 8.290 nan 0.000 0.539 115 T N 2.501 117.072 114.554 0.029 0.000 2.859 115 T HA 0.620 4.970 4.350 0.000 0.000 0.281 115 T C 0.539 175.248 174.700 0.014 0.000 1.005 115 T CA -0.814 61.303 62.100 0.028 0.000 1.025 115 T CB 1.206 70.109 68.868 0.057 0.000 0.977 115 T HN 1.097 nan 8.240 nan 0.000 0.458 116 L N 4.992 126.208 121.223 -0.012 0.000 2.466 116 L HA 0.763 5.103 4.340 0.000 0.000 0.257 116 L C -0.435 176.426 176.870 -0.016 0.000 1.189 116 L CA -0.130 54.706 54.840 -0.007 0.000 0.813 116 L CB 1.311 43.348 42.059 -0.036 0.000 1.118 116 L HN 0.717 nan 8.230 nan 0.000 0.471 117 V N -0.252 119.659 119.914 -0.004 0.000 2.812 117 V HA 0.391 4.511 4.120 0.000 0.000 0.280 117 V C -0.790 175.308 176.094 0.007 0.000 1.324 117 V CA -0.464 61.808 62.300 -0.046 0.000 0.933 117 V CB 1.086 32.795 31.823 -0.189 0.000 1.091 117 V HN 0.800 nan 8.190 nan 0.000 0.455 118 T N 5.193 119.761 114.554 0.024 0.000 2.767 118 T HA 0.566 4.916 4.350 0.000 0.000 0.284 118 T C -0.079 174.659 174.700 0.064 0.000 0.973 118 T CA -0.271 61.867 62.100 0.063 0.000 0.996 118 T CB 1.615 70.541 68.868 0.098 0.000 0.927 118 T HN 0.929 nan 8.240 nan 0.000 0.456 119 V N 4.281 124.227 119.914 0.054 0.000 2.583 119 V HA 0.660 4.780 4.120 0.000 0.000 0.287 119 V C -0.045 176.089 176.094 0.067 0.000 1.051 119 V CA 0.540 62.864 62.300 0.040 0.000 1.010 119 V CB 1.003 32.844 31.823 0.029 0.000 0.988 119 V HN 1.174 nan 8.190 nan 0.000 0.478 120 S N 3.294 119.024 115.700 0.050 0.000 2.754 120 S HA 0.222 4.692 4.470 0.000 0.000 0.302 120 S C -0.233 174.370 174.600 0.005 0.000 0.922 120 S CA -0.188 58.041 58.200 0.048 0.000 0.822 120 S CB 0.437 63.703 63.200 0.111 0.000 1.020 120 S HN 0.927 nan 8.310 nan 0.000 0.475 121 S N 2.037 117.729 115.700 -0.013 0.000 4.296 121 S HA 0.245 4.716 4.470 0.000 0.000 0.308 121 S C 1.344 175.899 174.600 -0.076 0.000 1.754 121 S CA 0.593 58.769 58.200 -0.040 0.000 1.544 121 S CB -1.012 62.163 63.200 -0.041 0.000 0.432 121 S HN 2.022 nan 8.310 nan 0.000 0.249 122 A N 0.448 123.211 122.820 -0.096 0.000 2.483 122 A HA 0.507 4.827 4.320 0.000 0.000 0.238 122 A C 0.425 177.854 177.584 -0.258 0.000 1.070 122 A CA 0.343 52.300 52.037 -0.133 0.000 0.770 122 A CB -0.413 18.522 19.000 -0.108 0.000 1.008 122 A HN 1.643 nan 8.150 nan 0.000 0.497 123 S N 0.145 115.634 115.700 -0.352 0.000 2.751 123 S HA 0.306 4.776 4.470 0.000 0.000 0.289 123 S C -0.406 174.083 174.600 -0.185 0.000 0.965 123 S CA -0.166 57.915 58.200 -0.197 0.000 0.855 123 S CB -0.102 63.014 63.200 -0.140 0.000 1.068 123 S HN 1.235 nan 8.310 nan 0.000 0.462 124 T N 0.826 115.355 114.554 -0.042 0.000 2.855 124 T HA 0.475 4.825 4.350 0.000 0.000 0.322 124 T C -0.476 174.263 174.700 0.065 0.000 1.088 124 T CA 0.566 62.709 62.100 0.072 0.000 1.104 124 T CB 0.044 68.967 68.868 0.091 0.000 0.996 124 T HN 0.852 nan 8.240 nan 0.000 0.549 125 K N 1.315 121.796 120.400 0.136 0.000 2.606 125 K HA 0.471 4.791 4.320 0.000 0.000 0.259 125 K C -0.266 176.238 176.600 -0.161 0.000 1.001 125 K CA -0.244 56.063 56.287 0.034 0.000 0.881 125 K CB 1.005 33.544 32.500 0.064 0.000 1.288 125 K HN 0.721 nan 8.250 nan 0.000 0.452 126 G N 4.132 112.847 108.800 -0.142 0.000 2.539 126 G HA2 0.480 4.440 3.960 0.000 0.000 0.258 126 G HA3 0.480 4.440 3.960 0.000 0.000 0.258 126 G C -2.358 172.458 174.900 -0.141 0.000 1.202 126 G CA -0.901 44.067 45.100 -0.219 0.000 0.851 126 G HN 0.471 nan 8.290 nan 0.000 0.556 127 P HA 0.446 nan 4.420 nan 0.000 0.340 127 P C -0.706 176.598 177.300 0.007 0.000 1.299 127 P CA -0.452 62.652 63.100 0.007 0.000 0.813 127 P CB 1.381 33.147 31.700 0.110 0.000 1.911 128 S N -1.894 113.822 115.700 0.028 0.000 2.566 128 S HA 0.409 4.879 4.470 0.000 0.000 0.273 128 S C -0.630 173.982 174.600 0.020 0.000 1.157 128 S CA -0.676 57.532 58.200 0.014 0.000 0.938 128 S CB 0.907 64.112 63.200 0.008 0.000 1.087 128 S HN 0.085 nan 8.310 nan 0.000 0.474 129 V N 2.384 122.299 119.914 0.002 0.000 2.112 129 V HA 0.391 4.511 4.120 0.000 0.000 0.271 129 V C 0.770 176.862 176.094 -0.004 0.000 1.465 129 V CA -0.248 62.046 62.300 -0.010 0.000 1.419 129 V CB -1.249 30.549 31.823 -0.042 0.000 1.409 129 V HN 0.912 nan 8.190 nan 0.000 0.495 130 F N 3.289 123.248 119.950 0.015 0.000 2.608 130 F HA 0.451 4.978 4.527 0.000 0.000 0.380 130 F C -1.688 174.134 175.800 0.036 0.000 1.083 130 F CA -2.342 55.673 58.000 0.024 0.000 1.266 130 F CB -0.480 38.538 39.000 0.030 0.000 1.076 130 F HN 0.362 nan 8.300 nan 0.000 0.574 131 P HA 0.515 nan 4.420 nan 0.000 0.281 131 P C -0.678 176.673 177.300 0.085 0.000 1.249 131 P CA -0.090 63.053 63.100 0.072 0.000 0.810 131 P CB 1.766 33.503 31.700 0.063 0.000 1.008 132 L N 1.492 122.788 121.223 0.123 0.000 2.502 132 L HA 0.442 4.782 4.340 0.000 0.000 0.247 132 L C 0.645 177.569 176.870 0.090 0.000 1.180 132 L CA -0.859 54.041 54.840 0.101 0.000 0.956 132 L CB 0.653 42.780 42.059 0.113 0.000 1.282 132 L HN 0.354 nan 8.230 nan 0.000 0.470 133 A N 3.234 126.096 122.820 0.069 0.000 2.477 133 A HA 0.586 4.907 4.320 0.000 0.000 0.246 133 A C -2.122 175.483 177.584 0.035 0.000 1.078 133 A CA -0.601 51.467 52.037 0.051 0.000 0.770 133 A CB -0.309 18.717 19.000 0.043 0.000 1.011 133 A HN 0.342 nan 8.150 nan 0.000 0.494 134 P HA 0.588 nan 4.420 nan 0.000 0.283 134 P C -0.789 176.518 177.300 0.011 0.000 1.278 134 P CA -0.702 62.407 63.100 0.014 0.000 0.834 134 P CB 1.496 33.198 31.700 0.003 0.000 1.150 135 S N -0.450 115.255 115.700 0.008 0.000 2.571 135 S HA 0.640 5.110 4.470 0.000 0.000 0.238 135 S C -0.155 174.447 174.600 0.004 0.000 1.153 135 S CA -0.295 57.909 58.200 0.007 0.000 1.141 135 S CB 0.040 63.245 63.200 0.009 0.000 1.133 135 S HN 0.776 nan 8.310 nan 0.000 0.464 143 T N -0.324 114.222 114.554 -0.014 0.000 3.335 143 T HA 0.690 5.040 4.350 0.000 0.000 0.321 143 T C 0.183 174.869 174.700 -0.023 0.000 0.960 143 T CA 0.733 62.822 62.100 -0.018 0.000 1.034 143 T CB 0.799 69.656 68.868 -0.018 0.000 1.040 143 T HN 1.114 nan 8.240 nan 0.000 0.454 144 A N 3.393 126.196 122.820 -0.027 0.000 2.259 144 A HA 0.923 5.243 4.320 0.000 0.000 0.278 144 A C 0.438 177.995 177.584 -0.046 0.000 1.107 144 A CA -0.253 51.767 52.037 -0.030 0.000 0.828 144 A CB 0.382 19.367 19.000 -0.025 0.000 1.111 144 A HN 1.657 nan 8.150 nan 0.000 0.498 145 A N 0.694 123.487 122.820 -0.045 0.000 2.569 145 A HA 0.549 4.869 4.320 0.000 0.000 0.282 145 A C -0.221 177.328 177.584 -0.058 0.000 1.165 145 A CA -0.504 51.494 52.037 -0.065 0.000 0.747 145 A CB -0.107 18.865 19.000 -0.046 0.000 1.215 145 A HN 1.376 nan 8.150 nan 0.000 0.431 146 L N 0.895 122.062 121.223 -0.093 0.000 2.569 146 L HA 1.074 5.414 4.340 0.000 0.000 0.247 146 L C 0.493 177.325 176.870 -0.064 0.000 1.135 146 L CA -0.378 54.432 54.840 -0.049 0.000 0.812 146 L CB 0.918 42.965 42.059 -0.020 0.000 1.431 146 L HN 0.816 nan 8.230 nan 0.000 0.499 147 G N -1.843 107.031 108.800 0.125 0.000 2.428 147 G HA2 0.490 4.450 3.960 0.000 0.000 0.304 147 G HA3 0.490 4.450 3.960 0.000 0.000 0.304 147 G C -2.045 173.195 174.900 0.567 0.000 1.303 147 G CA -0.498 44.821 45.100 0.365 0.000 0.825 147 G HN 0.818 nan 8.290 nan 0.000 0.484 148 c N -0.795 118.095 118.600 0.483 0.000 2.634 148 c HA 0.812 5.382 4.570 0.000 0.000 0.313 148 c C -0.557 173.618 174.090 0.141 0.000 1.198 148 c CA -0.530 55.914 56.329 0.193 0.000 1.605 148 c CB 1.143 43.641 42.510 -0.021 0.000 2.196 148 c HN 0.728 nan 8.230 nan 0.000 0.486 149 L N 2.713 123.989 121.223 0.089 0.000 2.305 149 L HA 0.658 4.998 4.340 0.000 0.000 0.284 149 L C -0.634 176.278 176.870 0.069 0.000 1.013 149 L CA 0.064 54.953 54.840 0.080 0.000 0.819 149 L CB 1.459 43.557 42.059 0.065 0.000 1.227 149 L HN 0.536 nan 8.230 nan 0.000 0.417 150 V N 5.658 125.631 119.914 0.098 0.000 2.328 150 V HA 0.513 4.633 4.120 0.000 0.000 0.278 150 V C 0.116 176.316 176.094 0.177 0.000 1.021 150 V CA -0.610 61.773 62.300 0.138 0.000 0.838 150 V CB 1.071 32.985 31.823 0.151 0.000 0.999 150 V HN 0.663 nan 8.190 nan 0.000 0.447 151 K N 3.165 123.634 120.400 0.115 0.000 2.444 151 K HA 0.369 4.689 4.320 0.000 0.000 0.252 151 K C -0.861 175.745 176.600 0.011 0.000 0.993 151 K CA -0.498 55.801 56.287 0.021 0.000 0.847 151 K CB 1.851 34.351 32.500 -0.000 0.000 1.340 151 K HN 0.900 nan 8.250 nan 0.000 0.446 152 D N 1.125 121.478 120.400 -0.079 0.000 2.927 152 D HA -0.249 4.391 4.640 0.000 0.000 0.236 152 D C -0.955 175.349 176.300 0.006 0.000 1.163 152 D CA 0.865 54.834 54.000 -0.053 0.000 0.801 152 D CB -2.133 38.654 40.800 -0.020 0.000 0.975 152 D HN 0.530 nan 8.370 nan 0.000 0.413 153 Y N -1.620 118.670 120.300 -0.016 0.000 2.552 153 Y HA 0.755 5.305 4.550 0.000 0.000 0.337 153 Y C -1.860 174.102 175.900 0.104 0.000 1.094 153 Y CA -1.704 56.343 58.100 -0.087 0.000 1.028 153 Y CB 1.857 40.207 38.460 -0.184 0.000 1.321 153 Y HN 0.099 nan 8.280 nan 0.000 0.456 154 F N 4.477 124.631 119.950 0.340 0.000 2.654 154 F HA 0.571 5.098 4.527 0.000 0.000 0.314 154 F C -3.052 173.012 175.800 0.439 0.000 1.116 154 F CA -2.033 56.203 58.000 0.394 0.000 1.017 154 F CB 2.673 41.768 39.000 0.158 0.000 1.285 154 F HN 0.353 nan 8.300 nan 0.000 0.448 155 P HA 0.253 nan 4.420 nan 0.000 0.286 155 P C -1.452 175.849 177.300 0.003 0.000 1.261 155 P CA -0.338 62.769 63.100 0.011 0.000 0.821 155 P CB 1.097 32.832 31.700 0.058 0.000 1.013 156 E N 3.106 123.255 120.200 -0.086 0.000 2.694 156 E HA 0.040 4.390 4.350 0.000 0.000 0.250 156 E C -1.761 174.749 176.600 -0.149 0.000 0.963 156 E CA -0.369 56.006 56.400 -0.041 0.000 0.949 156 E CB -0.666 29.024 29.700 -0.017 0.000 0.911 156 E HN 0.367 nan 8.360 nan 0.000 0.500 157 P HA 0.121 nan 4.420 nan 0.000 0.301 157 P C -1.027 176.060 177.300 -0.355 0.000 1.338 157 P CA -0.618 62.350 63.100 -0.219 0.000 0.834 157 P CB 1.141 32.742 31.700 -0.165 0.000 0.967 158 V N 1.100 120.812 119.914 -0.337 0.000 2.472 158 V HA 0.781 4.902 4.120 0.000 0.000 0.290 158 V C 0.336 176.327 176.094 -0.172 0.000 1.037 158 V CA -0.587 61.515 62.300 -0.330 0.000 0.908 158 V CB 1.168 32.708 31.823 -0.473 0.000 0.985 158 V HN 0.694 nan 8.190 nan 0.000 0.454 159 T N 1.495 115.968 114.554 -0.135 0.000 2.864 159 T HA 0.657 5.007 4.350 0.000 0.000 0.299 159 T C -0.578 174.069 174.700 -0.089 0.000 1.011 159 T CA -0.519 61.528 62.100 -0.088 0.000 0.975 159 T CB 1.135 69.957 68.868 -0.077 0.000 0.962 159 T HN 1.095 nan 8.240 nan 0.000 0.448 160 V N 2.237 122.106 119.914 -0.075 0.000 2.975 160 V HA 0.966 5.086 4.120 0.000 0.000 0.318 160 V C -0.484 175.546 176.094 -0.107 0.000 1.077 160 V CA -0.176 62.044 62.300 -0.133 0.000 1.000 160 V CB 1.882 33.615 31.823 -0.150 0.000 1.066 160 V HN 1.279 nan 8.190 nan 0.000 0.452 161 S N 2.876 118.421 115.700 -0.259 0.000 2.608 161 S HA 0.543 5.013 4.470 0.000 0.000 0.285 161 S C -2.463 171.936 174.600 -0.334 0.000 1.108 161 S CA -0.580 57.544 58.200 -0.126 0.000 0.858 161 S CB 0.873 64.034 63.200 -0.066 0.000 1.077 161 S HN 0.801 nan 8.310 nan 0.000 0.450 162 W N 2.847 124.141 121.300 -0.011 0.000 2.656 162 W HA 0.552 5.212 4.660 0.000 0.000 0.327 162 W C 0.238 176.752 176.519 -0.009 0.000 1.041 162 W CA -0.443 56.897 57.345 -0.008 0.000 1.229 162 W CB 0.836 30.290 29.460 -0.010 0.000 1.397 162 W HN 0.811 nan 8.180 nan 0.000 0.479 163 N N 1.967 120.773 118.700 0.177 0.000 2.705 163 N HA -0.254 4.486 4.740 0.000 0.000 0.255 163 N C 0.598 176.146 175.510 0.063 0.000 1.008 163 N CA 1.617 54.728 53.050 0.102 0.000 0.742 163 N CB -1.436 37.116 38.487 0.108 0.000 0.906 163 N HN 0.611 nan 8.380 nan 0.000 0.541 164 S N -1.494 114.225 115.700 0.031 0.000 3.521 164 S HA -0.197 4.273 4.470 0.000 0.000 0.362 164 S C 0.990 175.605 174.600 0.024 0.000 1.044 164 S CA 1.915 60.123 58.200 0.013 0.000 1.091 164 S CB -1.539 61.664 63.200 0.005 0.000 0.908 164 S HN 2.037 nan 8.310 nan 0.000 0.473 165 G N -1.051 107.776 108.800 0.046 0.000 2.203 165 G HA2 0.166 4.126 3.960 0.000 0.000 0.231 165 G HA3 0.166 4.126 3.960 0.000 0.000 0.231 165 G C 0.294 175.218 174.900 0.040 0.000 1.058 165 G CA 0.640 45.766 45.100 0.044 0.000 0.781 165 G HN 1.957 nan 8.290 nan 0.000 0.496 166 A N -1.265 121.586 122.820 0.052 0.000 2.701 166 A HA 0.638 4.958 4.320 0.000 0.000 0.241 166 A C 1.076 178.686 177.584 0.042 0.000 1.231 166 A CA 1.022 53.081 52.037 0.037 0.000 1.003 166 A CB 0.287 19.306 19.000 0.031 0.000 1.281 166 A HN 1.309 nan 8.150 nan 0.000 0.600 167 L N 0.168 121.434 121.223 0.071 0.000 3.014 167 L HA 0.220 4.560 4.340 0.000 0.000 0.263 167 L C 1.863 178.747 176.870 0.023 0.000 1.207 167 L CA 1.372 56.242 54.840 0.051 0.000 1.017 167 L CB -0.640 41.477 42.059 0.096 0.000 1.360 167 L HN 0.390 nan 8.230 nan 0.000 0.560 168 T N -0.608 113.967 114.554 0.034 0.000 2.654 168 T HA -0.277 4.073 4.350 0.000 0.000 0.251 168 T C 0.953 175.622 174.700 -0.053 0.000 1.163 168 T CA 2.105 64.208 62.100 0.005 0.000 1.136 168 T CB -0.793 68.076 68.868 0.002 0.000 0.839 168 T HN 0.569 nan 8.240 nan 0.000 0.466 169 S N 1.053 116.716 115.700 -0.061 0.000 2.528 169 S HA 0.503 4.973 4.470 0.000 0.000 0.277 169 S C 1.016 175.541 174.600 -0.124 0.000 1.297 169 S CA -0.186 57.965 58.200 -0.081 0.000 1.052 169 S CB 0.776 63.944 63.200 -0.053 0.000 0.917 169 S HN 1.449 nan 8.310 nan 0.000 0.492 170 G N 1.544 110.254 108.800 -0.150 0.000 2.333 170 G HA2 -0.158 3.802 3.960 0.000 0.000 0.296 170 G HA3 -0.158 3.802 3.960 0.000 0.000 0.296 170 G C -0.277 174.448 174.900 -0.291 0.000 1.059 170 G CA -0.031 44.963 45.100 -0.177 0.000 1.050 170 G HN 0.829 nan 8.290 nan 0.000 0.508 171 V N 1.511 121.160 119.914 -0.442 0.000 2.735 171 V HA 0.678 4.798 4.120 0.000 0.000 0.310 171 V C -0.300 175.439 176.094 -0.591 0.000 1.061 171 V CA -1.152 60.897 62.300 -0.418 0.000 0.913 171 V CB 2.174 33.852 31.823 -0.241 0.000 1.005 171 V HN 0.448 nan 8.190 nan 0.000 0.428 172 H N 1.776 120.840 119.070 -0.011 0.000 3.078 172 H HA 0.352 4.908 4.556 0.000 0.000 0.319 172 H C -0.777 174.599 175.328 0.080 0.000 0.995 172 H CA -0.412 55.653 56.048 0.029 0.000 1.417 172 H CB 1.964 31.729 29.762 0.005 0.000 1.598 172 H HN 0.547 nan 8.280 nan 0.000 0.515 173 T N 3.476 118.140 114.554 0.183 0.000 3.016 173 T HA 0.281 4.631 4.350 0.000 0.000 0.335 173 T C 0.957 175.738 174.700 0.134 0.000 1.176 173 T CA -0.345 61.855 62.100 0.167 0.000 0.987 173 T CB -0.935 68.020 68.868 0.145 0.000 1.073 173 T HN 0.409 nan 8.240 nan 0.000 0.547 174 F N 4.132 124.158 119.950 0.127 0.000 2.669 174 F HA 0.295 4.822 4.527 0.000 0.000 0.344 174 F C -1.052 174.797 175.800 0.082 0.000 1.161 174 F CA -1.575 56.480 58.000 0.093 0.000 1.377 174 F CB -1.004 38.044 39.000 0.080 0.000 1.047 174 F HN 0.442 nan 8.300 nan 0.000 0.627 175 P HA 0.421 nan 4.420 nan 0.000 0.323 175 P C -0.160 177.180 177.300 0.067 0.000 1.319 175 P CA 0.621 63.755 63.100 0.058 0.000 0.741 175 P CB 0.130 31.855 31.700 0.042 0.000 1.545 176 A N -0.433 122.422 122.820 0.058 0.000 2.425 176 A HA 0.418 4.738 4.320 0.000 0.000 0.249 176 A C 0.113 177.721 177.584 0.040 0.000 1.084 176 A CA -0.297 51.780 52.037 0.066 0.000 0.781 176 A CB -0.351 18.675 19.000 0.044 0.000 1.019 176 A HN 0.381 nan 8.150 nan 0.000 0.490 177 V N 2.263 122.192 119.914 0.025 0.000 2.376 177 V HA 0.566 4.686 4.120 0.000 0.000 0.287 177 V C -0.490 175.571 176.094 -0.055 0.000 1.015 177 V CA -0.528 61.764 62.300 -0.013 0.000 0.834 177 V CB 0.970 32.788 31.823 -0.009 0.000 1.001 177 V HN 0.746 nan 8.190 nan 0.000 0.428 178 L N 6.889 128.092 121.223 -0.034 0.000 2.480 178 L HA 0.377 4.717 4.340 0.000 0.000 0.243 178 L C 1.084 177.937 176.870 -0.027 0.000 1.315 178 L CA 0.369 55.188 54.840 -0.035 0.000 1.231 178 L CB 0.089 42.143 42.059 -0.008 0.000 1.444 178 L HN 0.932 nan 8.230 nan 0.000 0.409 179 Q N -0.134 119.636 119.800 -0.050 0.000 2.386 179 Q HA 0.034 4.374 4.340 0.000 0.000 0.282 179 Q C 1.245 177.234 176.000 -0.018 0.000 1.050 179 Q CA 0.410 56.191 55.803 -0.037 0.000 0.918 179 Q CB 0.335 29.039 28.738 -0.056 0.000 1.266 179 Q HN 0.410 nan 8.270 nan 0.000 0.423 180 S N 1.507 117.201 115.700 -0.009 0.000 2.402 180 S HA -0.166 4.304 4.470 0.000 0.000 0.233 180 S C 1.095 175.697 174.600 0.004 0.000 1.030 180 S CA 1.318 59.518 58.200 0.001 0.000 1.003 180 S CB -0.252 62.948 63.200 -0.000 0.000 0.813 180 S HN 0.691 nan 8.310 nan 0.000 0.477 181 S N 1.291 116.989 115.700 -0.005 0.000 2.991 181 S HA 0.005 4.475 4.470 0.000 0.000 0.256 181 S C 1.657 176.265 174.600 0.013 0.000 1.021 181 S CA 0.471 58.668 58.200 -0.005 0.000 1.084 181 S CB -1.510 61.679 63.200 -0.018 0.000 0.839 181 S HN 0.766 nan 8.310 nan 0.000 0.544 182 G N -0.216 108.602 108.800 0.031 0.000 2.357 182 G HA2 -0.343 3.617 3.960 0.000 0.000 0.312 182 G HA3 -0.343 3.617 3.960 0.000 0.000 0.312 182 G C 0.454 175.455 174.900 0.168 0.000 0.999 182 G CA 1.245 46.394 45.100 0.081 0.000 0.715 182 G HN 0.874 nan 8.290 nan 0.000 0.526 183 L N -2.763 118.513 121.223 0.088 0.000 2.472 183 L HA 0.943 5.283 4.340 0.000 0.000 0.256 183 L C 0.496 177.303 176.870 -0.105 0.000 1.111 183 L CA -0.666 54.217 54.840 0.072 0.000 0.800 183 L CB 0.007 42.056 42.059 -0.016 0.000 1.286 183 L HN 1.431 nan 8.230 nan 0.000 0.479 184 Y N -1.208 118.850 120.300 -0.403 0.000 2.536 184 Y HA 0.821 5.372 4.550 0.000 0.000 0.347 184 Y C 0.239 175.385 175.900 -1.256 0.000 1.000 184 Y CA -0.569 57.114 58.100 -0.695 0.000 1.051 184 Y CB 1.530 39.679 38.460 -0.519 0.000 1.259 184 Y HN 1.129 nan 8.280 nan 0.000 0.468 185 S N 0.576 115.912 115.700 -0.607 0.000 2.656 185 S HA 0.869 5.339 4.470 0.000 0.000 0.273 185 S C -1.200 173.425 174.600 0.041 0.000 1.168 185 S CA -0.117 57.931 58.200 -0.254 0.000 0.817 185 S CB 2.025 65.139 63.200 -0.144 0.000 1.146 185 S HN 1.859 nan 8.310 nan 0.000 0.475 186 L N -1.229 120.075 121.223 0.134 0.000 2.731 186 L HA 0.756 5.096 4.340 0.000 0.000 0.256 186 L C -1.712 175.236 176.870 0.130 0.000 0.947 186 L CA -0.693 54.230 54.840 0.138 0.000 0.914 186 L CB 1.641 43.811 42.059 0.185 0.000 1.470 186 L HN 0.571 nan 8.230 nan 0.000 0.421 187 S N 1.531 117.299 115.700 0.114 0.000 2.454 187 S HA 0.725 5.196 4.470 0.000 0.000 0.306 187 S C -0.479 174.216 174.600 0.158 0.000 1.100 187 S CA -0.623 57.650 58.200 0.121 0.000 1.087 187 S CB 1.535 64.789 63.200 0.090 0.000 1.019 187 S HN 0.720 nan 8.310 nan 0.000 0.480 188 S N 2.488 118.318 115.700 0.217 0.000 2.647 188 S HA 0.705 5.175 4.470 0.000 0.000 0.300 188 S C -0.675 174.184 174.600 0.431 0.000 1.129 188 S CA -0.631 57.764 58.200 0.326 0.000 1.029 188 S CB 0.261 63.679 63.200 0.362 0.000 1.007 188 S HN 0.842 nan 8.310 nan 0.000 0.484 189 V N 2.263 122.300 119.914 0.205 0.000 2.962 189 V HA 0.969 5.089 4.120 0.000 0.000 0.313 189 V C -0.695 175.223 176.094 -0.295 0.000 1.099 189 V CA -0.838 61.434 62.300 -0.046 0.000 0.971 189 V CB 1.464 33.298 31.823 0.020 0.000 1.028 189 V HN 0.741 nan 8.190 nan 0.000 0.430 190 V N 2.935 122.541 119.914 -0.512 0.000 2.668 190 V HA 0.682 4.803 4.120 0.000 0.000 0.304 190 V C 0.048 175.964 176.094 -0.298 0.000 1.071 190 V CA 0.379 62.381 62.300 -0.498 0.000 0.894 190 V CB 2.425 33.744 31.823 -0.840 0.000 1.008 190 V HN 1.297 nan 8.190 nan 0.000 0.425 191 T N 4.989 119.441 114.554 -0.170 0.000 2.747 191 T HA 0.632 4.982 4.350 0.000 0.000 0.301 191 T C -0.092 174.550 174.700 -0.097 0.000 0.952 191 T CA -0.396 61.642 62.100 -0.103 0.000 0.983 191 T CB 0.651 69.493 68.868 -0.043 0.000 0.930 191 T HN 0.999 nan 8.240 nan 0.000 0.494 192 V N 0.774 120.633 119.914 -0.091 0.000 3.096 192 V HA 0.659 4.779 4.120 0.000 0.000 0.319 192 V C -2.760 173.307 176.094 -0.044 0.000 1.082 192 V CA -3.522 58.737 62.300 -0.069 0.000 1.022 192 V CB 0.699 32.482 31.823 -0.067 0.000 1.103 192 V HN 0.465 nan 8.190 nan 0.000 0.455 193 P HA 0.105 nan 4.420 nan 0.000 0.266 193 P C 0.989 178.278 177.300 -0.019 0.000 1.215 193 P CA 0.509 63.596 63.100 -0.022 0.000 0.763 193 P CB 0.920 32.610 31.700 -0.017 0.000 0.806 194 S N 3.081 118.771 115.700 -0.017 0.000 2.378 194 S HA -0.149 4.321 4.470 0.000 0.000 0.229 194 S C 0.554 175.149 174.600 -0.009 0.000 1.052 194 S CA 1.473 59.666 58.200 -0.013 0.000 1.084 194 S CB -0.786 62.408 63.200 -0.010 0.000 0.950 194 S HN 0.599 nan 8.310 nan 0.000 0.440 195 S N 1.932 117.627 115.700 -0.008 0.000 2.573 195 S HA 0.213 4.683 4.470 0.000 0.000 0.297 195 S C 0.538 175.135 174.600 -0.005 0.000 1.280 195 S CA 0.496 58.693 58.200 -0.006 0.000 1.061 195 S CB 0.338 63.534 63.200 -0.005 0.000 0.812 195 S HN 1.531 nan 8.310 nan 0.000 0.500 196 S N -1.410 114.289 115.700 -0.002 0.000 3.711 196 S HA -0.229 4.241 4.470 0.000 0.000 0.374 196 S C 1.055 175.655 174.600 -0.000 0.000 0.969 196 S CA 0.729 58.928 58.200 -0.001 0.000 1.198 196 S CB -2.534 60.665 63.200 -0.001 0.000 0.903 196 S HN 1.771 nan 8.310 nan 0.000 0.493 197 L N 0.771 121.994 121.223 0.000 0.000 2.043 197 L HA 0.287 4.627 4.340 0.000 0.000 0.212 197 L C 2.306 179.182 176.870 0.009 0.000 1.075 197 L CA 2.211 57.053 54.840 0.004 0.000 0.752 197 L CB -1.867 40.196 42.059 0.006 0.000 0.891 197 L HN 1.635 nan 8.230 nan 0.000 0.432 198 G N -1.660 107.145 108.800 0.008 0.000 2.367 198 G HA2 0.457 4.417 3.960 0.000 0.000 0.280 198 G HA3 0.457 4.417 3.960 0.000 0.000 0.280 198 G C 0.409 175.314 174.900 0.008 0.000 1.175 198 G CA 1.047 46.153 45.100 0.009 0.000 1.001 198 G HN 1.074 nan 8.290 nan 0.000 0.437 199 T N 1.004 115.564 114.554 0.011 0.000 3.551 199 T HA -0.230 4.120 4.350 0.000 0.000 0.135 199 T C 0.322 175.030 174.700 0.014 0.000 2.451 199 T CA 0.456 62.562 62.100 0.010 0.000 1.097 199 T CB -1.210 67.662 68.868 0.006 0.000 2.597 199 T HN 0.745 nan 8.240 nan 0.000 0.231 200 Q N 3.077 122.885 119.800 0.012 0.000 2.684 200 Q HA 0.354 4.694 4.340 0.000 0.000 0.233 200 Q C 0.132 176.148 176.000 0.025 0.000 1.352 200 Q CA 0.899 56.712 55.803 0.017 0.000 0.872 200 Q CB -0.425 28.319 28.738 0.010 0.000 1.674 200 Q HN 0.568 nan 8.270 nan 0.000 0.558 201 T N 1.309 115.883 114.554 0.034 0.000 2.860 201 T HA 0.441 4.791 4.350 0.000 0.000 0.299 201 T C -0.986 173.760 174.700 0.076 0.000 1.045 201 T CA 0.654 62.783 62.100 0.048 0.000 1.071 201 T CB 0.243 69.135 68.868 0.041 0.000 0.985 201 T HN 0.455 nan 8.240 nan 0.000 0.537 202 Y N 0.808 121.174 120.300 0.110 0.000 2.445 202 Y HA 0.693 5.243 4.550 0.000 0.000 0.332 202 Y C 0.216 176.224 175.900 0.180 0.000 1.037 202 Y CA -1.550 56.662 58.100 0.187 0.000 1.296 202 Y CB -0.236 38.396 38.460 0.287 0.000 1.099 202 Y HN 1.126 nan 8.280 nan 0.000 0.496 203 I N 1.812 122.443 120.570 0.102 0.000 2.496 203 I HA 0.508 4.678 4.170 0.000 0.000 0.285 203 I C 0.853 176.947 176.117 -0.039 0.000 1.080 203 I CA -0.737 60.580 61.300 0.029 0.000 1.404 203 I CB 0.042 38.042 38.000 0.001 0.000 1.403 203 I HN 1.585 nan 8.210 nan 0.000 0.539 204 c N 4.686 123.154 118.600 -0.221 0.000 2.168 204 c HA 0.678 5.249 4.570 0.000 0.000 0.333 204 c C 1.041 174.855 174.090 -0.461 0.000 1.106 204 c CA -0.266 55.687 56.329 -0.626 0.000 1.574 204 c CB -1.394 40.202 42.510 -1.525 0.000 2.055 204 c HN 1.439 nan 8.230 nan 0.000 0.473 205 N N 3.856 122.362 118.700 -0.324 0.000 2.526 205 N HA 0.368 5.108 4.740 0.000 0.000 0.302 205 N C -0.036 175.342 175.510 -0.221 0.000 1.232 205 N CA 0.429 53.357 53.050 -0.205 0.000 1.127 205 N CB -0.150 38.264 38.487 -0.122 0.000 1.476 205 N HN 0.805 nan 8.380 nan 0.000 0.498 206 V N 0.836 120.618 119.914 -0.221 0.000 2.785 206 V HA 0.632 4.752 4.120 0.000 0.000 0.300 206 V C 0.267 176.299 176.094 -0.104 0.000 1.062 206 V CA -0.525 61.672 62.300 -0.172 0.000 1.029 206 V CB 1.551 33.272 31.823 -0.170 0.000 1.024 206 V HN 0.976 nan 8.190 nan 0.000 0.477 207 N N 0.822 119.472 118.700 -0.084 0.000 2.710 207 N HA 0.260 5.000 4.740 0.000 0.000 0.257 207 N C -1.485 174.004 175.510 -0.035 0.000 1.140 207 N CA -0.611 52.409 53.050 -0.050 0.000 0.953 207 N CB 1.434 39.887 38.487 -0.057 0.000 1.664 207 N HN 0.753 nan 8.380 nan 0.000 0.497 208 H N 2.277 121.272 119.070 -0.124 0.000 2.991 208 H HA 0.381 4.937 4.556 0.000 0.000 0.304 208 H C -0.246 175.028 175.328 -0.090 0.000 1.040 208 H CA 0.010 55.965 56.048 -0.155 0.000 1.410 208 H CB 0.946 30.599 29.762 -0.181 0.000 1.529 208 H HN 0.788 nan 8.280 nan 0.000 0.509 209 K N 4.650 124.933 120.400 -0.196 0.000 2.418 209 K HA 0.142 4.462 4.320 0.000 0.000 0.195 209 K C -1.487 175.059 176.600 -0.090 0.000 1.035 209 K CA 0.532 56.758 56.287 -0.102 0.000 1.003 209 K CB -0.808 31.636 32.500 -0.093 0.000 0.793 209 K HN 0.454 nan 8.250 nan 0.000 0.494 210 P HA -0.149 nan 4.420 nan 0.000 0.208 210 P C 1.201 178.556 177.300 0.092 0.000 1.195 210 P CA 1.362 64.433 63.100 -0.049 0.000 0.927 210 P CB -0.345 31.313 31.700 -0.070 0.000 0.778 211 S N -0.923 114.934 115.700 0.262 0.000 2.586 211 S HA -0.112 4.358 4.470 0.000 0.000 0.256 211 S C 1.142 175.817 174.600 0.125 0.000 1.392 211 S CA 0.207 58.523 58.200 0.194 0.000 0.983 211 S CB -0.394 62.921 63.200 0.191 0.000 0.897 211 S HN 0.022 nan 8.310 nan 0.000 0.566 212 N N 0.150 118.892 118.700 0.071 0.000 2.268 212 N HA 0.143 4.883 4.740 0.000 0.000 0.204 212 N C -0.333 175.197 175.510 0.034 0.000 1.124 212 N CA 0.171 53.246 53.050 0.041 0.000 0.838 212 N CB -0.179 38.320 38.487 0.020 0.000 0.994 212 N HN 0.702 nan 8.380 nan 0.000 0.489 213 T N -1.373 113.211 114.554 0.050 0.000 2.930 213 T HA 0.490 4.840 4.350 0.000 0.000 0.306 213 T C 0.192 174.903 174.700 0.018 0.000 1.045 213 T CA -0.398 61.718 62.100 0.027 0.000 1.134 213 T CB 1.236 70.111 68.868 0.012 0.000 0.961 213 T HN 0.257 nan 8.240 nan 0.000 0.545 214 K N -0.183 120.213 120.400 -0.005 0.000 2.745 214 K HA 0.665 4.985 4.320 0.000 0.000 0.293 214 K C -0.909 175.671 176.600 -0.033 0.000 1.271 214 K CA -0.285 55.988 56.287 -0.023 0.000 1.060 214 K CB 0.222 32.708 32.500 -0.024 0.000 1.394 214 K HN 1.498 nan 8.250 nan 0.000 0.537 215 V N 1.039 120.927 119.914 -0.043 0.000 2.735 215 V HA 0.817 4.937 4.120 0.000 0.000 0.310 215 V C -0.864 175.186 176.094 -0.073 0.000 1.061 215 V CA -0.707 61.564 62.300 -0.047 0.000 0.913 215 V CB 1.860 33.662 31.823 -0.036 0.000 1.005 215 V HN 0.704 nan 8.190 nan 0.000 0.428 216 D N 4.134 124.491 120.400 -0.071 0.000 2.432 216 D HA 0.477 5.117 4.640 0.000 0.000 0.265 216 D C 0.064 176.319 176.300 -0.075 0.000 1.160 216 D CA -0.123 53.817 54.000 -0.098 0.000 0.911 216 D CB 1.230 41.971 40.800 -0.098 0.000 1.052 216 D HN 0.847 nan 8.370 nan 0.000 0.508 217 K N 0.656 121.010 120.400 -0.077 0.000 2.436 217 K HA 0.412 4.732 4.320 0.000 0.000 0.282 217 K C 0.475 177.058 176.600 -0.030 0.000 1.044 217 K CA -0.360 55.901 56.287 -0.042 0.000 1.028 217 K CB -0.450 32.031 32.500 -0.031 0.000 0.919 217 K HN 0.653 nan 8.250 nan 0.000 0.474 218 K N 2.202 122.603 120.400 0.001 0.000 2.262 218 K HA 0.457 4.777 4.320 0.000 0.000 0.288 218 K C 0.160 176.794 176.600 0.058 0.000 1.090 218 K CA -0.187 56.119 56.287 0.032 0.000 0.918 218 K CB -0.164 32.353 32.500 0.028 0.000 1.139 218 K HN 0.763 nan 8.250 nan 0.000 0.462 219 V N 2.647 122.623 119.914 0.104 0.000 2.459 219 V HA 0.217 4.337 4.120 0.000 0.000 0.255 219 V C 1.179 177.326 176.094 0.088 0.000 1.015 219 V CA 0.265 62.637 62.300 0.121 0.000 1.163 219 V CB -1.378 30.574 31.823 0.216 0.000 1.109 219 V HN 0.891 nan 8.190 nan 0.000 0.473 220 E N 6.910 127.145 120.200 0.060 0.000 2.383 220 E HA 0.446 4.796 4.350 0.000 0.000 0.264 220 E C -2.250 174.375 176.600 0.041 0.000 1.050 220 E CA -1.790 54.636 56.400 0.044 0.000 0.896 220 E CB -0.076 29.643 29.700 0.033 0.000 0.982 220 E HN 0.652 nan 8.360 nan 0.000 0.424 221 P HA 0.402 nan 4.420 nan 0.000 0.271 221 P C -0.048 177.266 177.300 0.023 0.000 1.218 221 P CA 0.134 63.250 63.100 0.027 0.000 0.780 221 P CB 0.787 32.499 31.700 0.020 0.000 0.901 222 K N 0.000 120.413 120.400 0.021 0.000 2.780 222 K HA 0.000 4.320 4.320 0.000 0.000 0.191 222 K CA 0.000 56.298 56.287 0.018 0.000 0.838 222 K CB 0.000 32.511 32.500 0.018 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543