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 1kqs_1_K DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 2 S N 1.774 117.471 115.700 -0.006 0.000 2.713 2 S HA 0.549 5.019 4.470 -0.000 0.000 0.283 2 S C 1.383 175.977 174.600 -0.010 0.000 1.161 2 S CA -0.860 57.337 58.200 -0.005 0.000 0.999 2 S CB 1.864 65.063 63.200 -0.001 0.000 1.039 2 S HN 0.785 nan 8.310 nan 0.000 0.548 3 K N 0.957 121.352 120.400 -0.009 0.000 2.009 3 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 3 K C 2.007 178.593 176.600 -0.023 0.000 1.049 3 K CA 1.535 57.812 56.287 -0.016 0.000 0.929 3 K CB -0.375 32.120 32.500 -0.008 0.000 0.714 3 K HN 0.643 nan 8.250 nan 0.000 0.440 4 K N 0.614 121.010 120.400 -0.006 0.000 2.020 4 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 4 K C 2.136 178.727 176.600 -0.016 0.000 1.050 4 K CA 1.825 58.114 56.287 0.003 0.000 0.929 4 K CB -0.190 32.326 32.500 0.027 0.000 0.714 4 K HN -0.030 nan 8.250 nan 0.000 0.443 5 K N 1.416 121.810 120.400 -0.011 0.000 2.218 5 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 5 K C 1.519 178.100 176.600 -0.032 0.000 1.046 5 K CA 1.466 57.745 56.287 -0.013 0.000 0.933 5 K CB -0.019 32.477 32.500 -0.008 0.000 0.728 5 K HN 0.072 nan 8.250 nan 0.000 0.454 6 R N -0.419 120.052 120.500 -0.050 0.000 2.317 6 R HA 0.082 4.422 4.340 -0.000 0.000 0.208 6 R C 1.400 177.630 176.300 -0.117 0.000 0.914 6 R CA 0.044 56.106 56.100 -0.064 0.000 1.060 6 R CB 0.250 30.520 30.300 -0.050 0.000 1.015 6 R HN 0.207 nan 8.270 nan 0.000 0.498 7 Q N 0.527 120.214 119.800 -0.188 0.000 2.230 7 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 7 Q C 0.405 176.188 176.000 -0.363 0.000 0.963 7 Q CA 0.774 56.322 55.803 -0.424 0.000 0.866 7 Q CB 0.045 28.308 28.738 -0.792 0.000 0.931 7 Q HN 0.063 nan 8.270 nan 0.000 0.452 8 R N 0.763 121.175 120.500 -0.146 0.000 2.513 8 R HA 0.088 4.428 4.340 -0.000 0.000 0.333 8 R C 0.936 177.219 176.300 -0.029 0.000 0.925 8 R CA 1.075 57.158 56.100 -0.028 0.000 1.072 8 R CB -0.552 29.752 30.300 0.007 0.000 0.914 8 R HN 0.523 nan 8.270 nan 0.000 0.408 9 G N 1.164 109.966 108.800 0.003 0.000 2.201 9 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.212 9 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.212 9 G C 0.710 175.607 174.900 -0.005 0.000 0.994 9 G CA 0.332 45.433 45.100 0.002 0.000 0.644 9 G HN 0.589 nan 8.290 nan 0.000 0.508 10 S N 0.141 115.825 115.700 -0.027 0.000 2.558 10 S HA 0.262 4.732 4.470 -0.000 0.000 0.217 10 S C 1.585 176.211 174.600 0.043 0.000 0.975 10 S CA 1.263 59.451 58.200 -0.021 0.000 0.912 10 S CB 0.251 63.398 63.200 -0.088 0.000 0.776 10 S HN 1.595 nan 8.310 nan 0.000 0.526 11 R N 0.453 121.009 120.500 0.092 0.000 1.200 11 R HA -0.295 4.045 4.340 -0.000 0.000 0.019 11 R C 1.359 177.767 176.300 0.180 0.000 0.961 11 R CA 2.737 58.904 56.100 0.113 0.000 1.980 11 R CB -2.660 27.671 30.300 0.051 0.000 0.141 11 R HN 0.647 nan 8.270 nan 0.000 0.730 12 T N -2.062 112.581 114.554 0.148 0.000 3.129 12 T HA 0.118 4.468 4.350 -0.000 0.000 0.251 12 T C 0.422 175.255 174.700 0.222 0.000 1.117 12 T CA 0.714 62.906 62.100 0.152 0.000 1.034 12 T CB -0.379 68.549 68.868 0.100 0.000 0.968 12 T HN 0.627 nan 8.240 nan 0.000 0.526 13 H N 1.255 120.336 119.070 0.019 0.000 2.604 13 H HA -0.183 4.373 4.556 -0.000 0.000 0.321 13 H C 1.439 176.779 175.328 0.020 0.000 1.132 13 H CA 0.400 56.459 56.048 0.017 0.000 1.129 13 H CB -1.675 28.098 29.762 0.018 0.000 1.526 13 H HN 0.819 nan 8.280 nan 0.000 0.415 14 G N -0.758 108.088 108.800 0.077 0.000 2.203 14 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.263 14 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.263 14 G C 1.079 176.021 174.900 0.070 0.000 1.012 14 G CA 0.675 45.809 45.100 0.056 0.000 0.749 14 G HN 0.843 nan 8.290 nan 0.000 0.512 15 G N -1.104 107.745 108.800 0.082 0.000 3.088 15 G HA2 0.561 4.521 3.960 -0.000 0.000 0.217 15 G HA3 0.561 4.521 3.960 -0.000 0.000 0.217 15 G C 1.457 176.387 174.900 0.050 0.000 1.159 15 G CA 1.481 46.624 45.100 0.072 0.000 0.760 15 G HN 1.997 nan 8.290 nan 0.000 0.550 16 G N 0.035 108.864 108.800 0.048 0.000 2.520 16 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.248 16 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.248 16 G C 0.435 175.358 174.900 0.038 0.000 1.161 16 G CA 0.235 45.357 45.100 0.038 0.000 0.946 16 G HN 1.152 nan 8.290 nan 0.000 0.565 17 S N 0.821 116.535 115.700 0.024 0.000 2.560 17 S HA 0.250 4.720 4.470 -0.000 0.000 0.284 17 S C 1.720 176.335 174.600 0.024 0.000 1.327 17 S CA 0.905 59.127 58.200 0.036 0.000 1.055 17 S CB 0.391 63.594 63.200 0.005 0.000 0.868 17 S HN 1.562 nan 8.310 nan 0.000 0.506 18 H N 4.160 123.216 119.070 -0.023 0.000 2.545 18 H HA 0.097 4.653 4.556 -0.000 0.000 0.282 18 H C 0.854 176.151 175.328 -0.052 0.000 1.020 18 H CA 1.202 57.232 56.048 -0.031 0.000 1.243 18 H CB -0.017 29.734 29.762 -0.018 0.000 1.377 18 H HN 0.659 nan 8.280 nan 0.000 0.581 19 K N 0.263 120.347 120.400 -0.526 0.000 2.444 19 K HA 0.023 4.343 4.320 -0.000 0.000 0.193 19 K C 1.068 177.477 176.600 -0.317 0.000 1.024 19 K CA -0.090 55.896 56.287 -0.503 0.000 1.077 19 K CB 0.389 32.700 32.500 -0.314 0.000 0.833 19 K HN 0.289 nan 8.250 nan 0.000 0.517 20 N N 1.330 119.854 118.700 -0.293 0.000 2.244 20 N HA -0.031 4.709 4.740 -0.000 0.000 0.189 20 N C 0.373 175.510 175.510 -0.622 0.000 1.047 20 N CA 0.777 53.566 53.050 -0.434 0.000 0.870 20 N CB -0.028 38.253 38.487 -0.344 0.000 1.041 20 N HN 0.003 nan 8.380 nan 0.000 0.448 21 R N 2.099 122.370 120.500 -0.381 0.000 3.572 21 R HA 0.090 4.430 4.340 -0.000 0.000 0.186 21 R C 0.692 176.913 176.300 -0.133 0.000 1.727 21 R CA 0.257 56.226 56.100 -0.218 0.000 1.267 21 R CB 0.093 30.353 30.300 -0.066 0.000 1.318 21 R HN 0.236 nan 8.270 nan 0.000 0.718 22 R N -0.369 120.047 120.500 -0.141 0.000 2.261 22 R HA 0.335 4.675 4.340 -0.000 0.000 0.116 22 R C 1.244 177.543 176.300 -0.003 0.000 1.533 22 R CA -0.278 55.781 56.100 -0.069 0.000 1.423 22 R CB -0.219 30.028 30.300 -0.088 0.000 1.225 22 R HN 0.400 nan 8.270 nan 0.000 0.476 23 G N -0.502 108.304 108.800 0.010 0.000 2.546 23 G HA2 0.283 4.243 3.960 -0.000 0.000 0.239 23 G HA3 0.283 4.243 3.960 -0.000 0.000 0.239 23 G C 0.497 175.435 174.900 0.063 0.000 1.476 23 G CA 0.231 45.349 45.100 0.030 0.000 1.064 23 G HN 0.495 nan 8.290 nan 0.000 0.561 24 A N -0.979 121.870 122.820 0.049 0.000 2.206 24 A HA 0.244 4.564 4.320 -0.000 0.000 0.211 24 A C 2.351 179.972 177.584 0.062 0.000 1.158 24 A CA 1.631 53.700 52.037 0.053 0.000 0.761 24 A CB -0.634 18.389 19.000 0.039 0.000 0.801 24 A HN 0.868 nan 8.150 nan 0.000 0.473 25 G N -1.093 107.744 108.800 0.061 0.000 2.422 25 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 25 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 25 G C 1.419 176.377 174.900 0.096 0.000 1.140 25 G CA 1.186 46.318 45.100 0.053 0.000 0.775 25 G HN 0.709 nan 8.290 nan 0.000 0.545 26 H N 0.734 119.803 119.070 -0.001 0.000 2.545 26 H HA 0.139 4.695 4.556 -0.000 0.000 0.282 26 H C 2.228 177.567 175.328 0.018 0.000 1.020 26 H CA 0.802 56.851 56.048 0.001 0.000 1.243 26 H CB 0.096 29.854 29.762 -0.006 0.000 1.377 26 H HN 0.306 nan 8.280 nan 0.000 0.581 27 R N -1.151 119.353 120.500 0.007 0.000 2.397 27 R HA 0.217 4.557 4.340 -0.000 0.000 0.241 27 R C 0.920 177.244 176.300 0.040 0.000 0.914 27 R CA 0.420 56.498 56.100 -0.037 0.000 1.071 27 R CB 0.684 30.980 30.300 -0.006 0.000 1.116 27 R HN 0.352 nan 8.270 nan 0.000 0.524 28 G N 1.190 110.032 108.800 0.070 0.000 2.179 28 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.257 28 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.257 28 G C 0.336 175.369 174.900 0.222 0.000 1.010 28 G CA 0.204 45.391 45.100 0.144 0.000 0.736 28 G HN 0.763 nan 8.290 nan 0.000 0.513 29 G N -2.062 106.808 108.800 0.116 0.000 2.465 29 G HA2 0.401 4.361 3.960 -0.000 0.000 0.681 29 G HA3 0.401 4.361 3.960 -0.000 0.000 0.681 29 G C -0.592 174.349 174.900 0.068 0.000 1.340 29 G CA 0.030 45.192 45.100 0.104 0.000 0.884 29 G HN 0.856 nan 8.290 nan 0.000 0.650 30 R N 0.633 121.163 120.500 0.051 0.000 2.389 30 R HA 0.585 4.925 4.340 -0.000 0.000 0.295 30 R C 1.558 177.879 176.300 0.034 0.000 1.075 30 R CA 2.116 58.238 56.100 0.037 0.000 1.005 30 R CB 0.713 31.030 30.300 0.029 0.000 0.987 30 R HN 2.470 nan 8.270 nan 0.000 0.452 31 G N 2.985 111.804 108.800 0.030 0.000 2.583 31 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.292 31 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.292 31 G C 0.012 174.937 174.900 0.041 0.000 1.203 31 G CA 0.391 45.510 45.100 0.031 0.000 0.987 31 G HN 0.671 nan 8.290 nan 0.000 0.554 32 D N 2.402 122.829 120.400 0.044 0.000 2.323 32 D HA 0.437 5.077 4.640 -0.000 0.000 0.239 32 D C 1.441 177.737 176.300 -0.006 0.000 1.129 32 D CA 0.900 54.935 54.000 0.059 0.000 0.865 32 D CB -0.456 40.391 40.800 0.079 0.000 0.913 32 D HN 0.868 nan 8.370 nan 0.000 0.517 33 A N -0.201 122.622 122.820 0.005 0.000 2.565 33 A HA 0.362 4.682 4.320 -0.000 0.000 0.237 33 A C 1.622 179.150 177.584 -0.092 0.000 1.053 33 A CA 0.826 52.863 52.037 -0.001 0.000 0.755 33 A CB 0.004 19.041 19.000 0.062 0.000 0.980 33 A HN 0.400 nan 8.150 nan 0.000 0.506 34 G N 2.002 110.720 108.800 -0.136 0.000 2.148 34 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 34 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 34 G C 0.729 175.344 174.900 -0.476 0.000 0.981 34 G CA 0.925 45.764 45.100 -0.436 0.000 0.670 34 G HN 1.578 nan 8.290 nan 0.000 0.528 35 R N 0.723 120.969 120.500 -0.422 0.000 2.377 35 R HA 0.127 4.467 4.340 -0.000 0.000 0.207 35 R C 1.491 177.558 176.300 -0.388 0.000 1.075 35 R CA 1.932 57.594 56.100 -0.730 0.000 1.035 35 R CB -0.220 29.633 30.300 -0.744 0.000 0.857 35 R HN 0.476 nan 8.270 nan 0.000 0.475 36 D N -1.588 118.688 120.400 -0.207 0.000 2.500 36 D HA 0.094 4.734 4.640 -0.000 0.000 0.218 36 D C 0.722 176.995 176.300 -0.044 0.000 1.140 36 D CA -0.165 53.779 54.000 -0.093 0.000 0.830 36 D CB 0.260 41.012 40.800 -0.079 0.000 1.055 36 D HN -0.005 nan 8.370 nan 0.000 0.512 37 K N 0.592 120.968 120.400 -0.040 0.000 3.784 37 K HA 0.109 4.428 4.320 -0.000 0.000 0.226 37 K C 1.998 178.693 176.600 0.159 0.000 1.180 37 K CA 0.329 56.658 56.287 0.069 0.000 1.557 37 K CB -0.661 31.942 32.500 0.172 0.000 2.225 37 K HN 0.158 nan 8.250 nan 0.000 0.479 38 H N 1.084 120.204 119.070 0.083 0.000 2.502 38 H HA 0.156 4.712 4.556 -0.000 0.000 0.283 38 H C -0.073 175.297 175.328 0.069 0.000 1.015 38 H CA 0.749 56.855 56.048 0.096 0.000 1.298 38 H CB 0.187 29.986 29.762 0.061 0.000 1.411 38 H HN 0.317 nan 8.280 nan 0.000 0.556 39 E N 0.971 120.978 120.200 -0.321 0.000 2.989 39 E HA 0.100 4.450 4.350 -0.000 0.000 0.207 39 E C 0.400 176.861 176.600 -0.232 0.000 0.989 39 E CA -0.472 55.808 56.400 -0.200 0.000 1.186 39 E CB -0.064 29.517 29.700 -0.199 0.000 1.141 39 E HN 0.420 nan 8.360 nan 0.000 0.454 40 F N 0.252 120.037 119.950 -0.277 0.000 2.269 40 F HA -0.060 4.467 4.527 -0.000 0.000 0.301 40 F C 1.043 176.801 175.800 -0.071 0.000 1.082 40 F CA 0.375 58.219 58.000 -0.260 0.000 1.360 40 F CB -0.661 38.169 39.000 -0.284 0.000 1.041 40 F HN 0.006 nan 8.300 nan 0.000 0.512 41 H N 2.623 121.191 119.070 -0.837 0.000 3.094 41 H HA -0.038 4.518 4.556 -0.000 0.000 0.320 41 H C 0.486 175.767 175.328 -0.079 0.000 1.000 41 H CA 0.864 56.599 56.048 -0.522 0.000 1.413 41 H CB -0.418 29.018 29.762 -0.545 0.000 1.405 41 H HN 0.496 nan 8.280 nan 0.000 0.586 42 N N 1.149 119.900 118.700 0.085 0.000 2.747 42 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 42 N C -1.041 174.439 175.510 -0.050 0.000 1.107 42 N CA 0.261 53.323 53.050 0.019 0.000 0.707 42 N CB -1.075 37.387 38.487 -0.042 0.000 1.054 42 N HN 0.620 nan 8.380 nan 0.000 0.555 43 H N 0.234 119.317 119.070 0.022 0.000 2.529 43 H HA 0.304 4.860 4.556 -0.000 0.000 0.348 43 H C -0.288 175.060 175.328 0.034 0.000 1.079 43 H CA -0.608 55.452 56.048 0.019 0.000 1.198 43 H CB 1.034 30.807 29.762 0.018 0.000 1.521 43 H HN 0.094 nan 8.280 nan 0.000 0.514 44 E N 4.528 124.798 120.200 0.116 0.000 2.413 44 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 44 E C -1.856 174.800 176.600 0.092 0.000 1.015 44 E CA -1.512 54.937 56.400 0.081 0.000 0.916 44 E CB 0.323 30.052 29.700 0.047 0.000 0.947 44 E HN 0.460 nan 8.360 nan 0.000 0.440 45 P HA -0.068 nan 4.420 nan 0.000 0.269 45 P C -0.295 177.025 177.300 0.033 0.000 1.211 45 P CA 0.283 63.411 63.100 0.047 0.000 0.781 45 P CB 0.595 32.314 31.700 0.031 0.000 0.877 46 L N 0.550 121.782 121.223 0.015 0.000 2.464 46 L HA 0.570 4.910 4.340 -0.000 0.000 0.264 46 L C 1.281 178.156 176.870 0.007 0.000 1.199 46 L CA 0.595 55.440 54.840 0.008 0.000 0.818 46 L CB -0.114 41.940 42.059 -0.007 0.000 1.102 46 L HN 0.845 nan 8.230 nan 0.000 0.473 47 G N 1.015 109.820 108.800 0.008 0.000 2.355 47 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.619 47 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.619 47 G C -1.574 173.334 174.900 0.014 0.000 1.337 47 G CA -0.946 44.160 45.100 0.009 0.000 0.993 47 G HN 0.474 nan 8.290 nan 0.000 0.599 48 K N -0.616 119.794 120.400 0.017 0.000 2.166 48 K HA 0.808 5.128 4.320 -0.000 0.000 0.245 48 K C -0.438 176.179 176.600 0.028 0.000 0.967 48 K CA -0.689 55.611 56.287 0.023 0.000 0.863 48 K CB 2.014 34.529 32.500 0.025 0.000 1.107 48 K HN 0.690 nan 8.250 nan 0.000 0.436 49 S N 0.427 116.149 115.700 0.037 0.000 2.626 49 S HA 0.567 5.037 4.470 -0.000 0.000 0.275 49 S C -0.325 174.316 174.600 0.068 0.000 1.175 49 S CA 0.301 58.528 58.200 0.045 0.000 0.982 49 S CB 0.793 64.013 63.200 0.033 0.000 1.093 49 S HN 0.995 nan 8.310 nan 0.000 0.472 50 G N 3.665 112.528 108.800 0.105 0.000 2.645 50 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.246 50 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.246 50 G C -0.511 174.558 174.900 0.281 0.000 1.322 50 G CA 0.437 45.655 45.100 0.196 0.000 0.898 50 G HN 1.949 nan 8.290 nan 0.000 0.573 51 F N -2.315 117.636 119.950 0.001 0.000 2.754 51 F HA 0.905 5.432 4.527 -0.000 0.000 0.320 51 F C -0.639 175.161 175.800 0.000 0.000 1.156 51 F CA -1.397 56.603 58.000 0.001 0.000 0.950 51 F CB 1.428 40.429 39.000 0.001 0.000 1.388 51 F HN 0.611 nan 8.300 nan 0.000 0.485 52 K N 1.212 121.458 120.400 -0.256 0.000 2.422 52 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 52 K C -1.312 175.170 176.600 -0.197 0.000 0.933 52 K CA -1.035 55.041 56.287 -0.352 0.000 0.798 52 K CB 2.932 35.348 32.500 -0.139 0.000 1.238 52 K HN 0.607 nan 8.250 nan 0.000 0.428 53 R N 1.996 122.365 120.500 -0.218 0.000 2.457 53 R HA 0.293 4.633 4.340 -0.000 0.000 0.284 53 R C -2.238 174.051 176.300 -0.019 0.000 1.024 53 R CA -1.902 54.179 56.100 -0.031 0.000 1.025 53 R CB 0.374 30.660 30.300 -0.024 0.000 1.063 53 R HN 0.396 nan 8.270 nan 0.000 0.493 54 P HA -0.113 nan 4.420 nan 0.000 0.262 54 P C -0.214 177.081 177.300 -0.008 0.000 1.182 54 P CA 0.410 63.515 63.100 0.008 0.000 0.761 54 P CB 0.635 32.347 31.700 0.020 0.000 0.795 55 Q N 2.733 122.524 119.800 -0.015 0.000 2.156 55 Q HA -0.225 4.114 4.340 -0.000 0.000 0.211 55 Q C 1.542 177.531 176.000 -0.018 0.000 0.995 55 Q CA 2.069 57.859 55.803 -0.022 0.000 0.877 55 Q CB -0.368 28.358 28.738 -0.020 0.000 0.920 55 Q HN 0.631 nan 8.270 nan 0.000 0.416 56 K N -0.219 120.176 120.400 -0.009 0.000 2.546 56 K HA 0.103 4.422 4.320 -0.000 0.000 0.198 56 K C 0.650 177.249 176.600 -0.001 0.000 1.028 56 K CA 0.276 56.559 56.287 -0.006 0.000 1.150 56 K CB 0.620 33.119 32.500 -0.002 0.000 0.876 56 K HN -0.035 nan 8.250 nan 0.000 0.508 57 V N 0.732 120.645 119.914 -0.001 0.000 3.380 57 V HA 0.075 4.195 4.120 -0.000 0.000 0.307 57 V C -0.007 176.087 176.094 0.001 0.000 1.434 57 V CA -0.224 62.080 62.300 0.007 0.000 1.075 57 V CB 0.017 31.851 31.823 0.018 0.000 0.954 57 V HN 0.316 nan 8.190 nan 0.000 0.444 58 Q N 0.841 120.633 119.800 -0.014 0.000 2.230 58 Q HA 0.516 4.856 4.340 -0.000 0.000 0.253 58 Q C -0.577 175.401 176.000 -0.036 0.000 0.919 58 Q CA -0.139 55.647 55.803 -0.028 0.000 0.908 58 Q CB 2.009 30.721 28.738 -0.043 0.000 1.245 58 Q HN 0.458 nan 8.270 nan 0.000 0.437 59 E N 1.676 121.848 120.200 -0.046 0.000 2.158 59 E HA 0.162 4.512 4.350 -0.000 0.000 0.271 59 E C -1.167 175.341 176.600 -0.154 0.000 0.911 59 E CA -0.378 55.971 56.400 -0.084 0.000 0.767 59 E CB 1.684 31.357 29.700 -0.044 0.000 1.120 59 E HN 0.394 nan 8.360 nan 0.000 0.405 60 E N 2.592 122.675 120.200 -0.195 0.000 2.073 60 E HA 0.404 4.753 4.350 -0.000 0.000 0.269 60 E C -1.262 175.124 176.600 -0.357 0.000 0.917 60 E CA -0.627 55.644 56.400 -0.216 0.000 0.757 60 E CB 0.904 30.519 29.700 -0.142 0.000 1.111 60 E HN 0.547 nan 8.360 nan 0.000 0.410 61 A N 3.510 126.070 122.820 -0.433 0.000 2.366 61 A HA 0.573 4.893 4.320 -0.000 0.000 0.272 61 A C -0.038 177.398 177.584 -0.247 0.000 1.135 61 A CA -0.203 51.493 52.037 -0.568 0.000 0.804 61 A CB 0.870 19.571 19.000 -0.499 0.000 1.064 61 A HN 0.670 nan 8.150 nan 0.000 0.499 62 A N 3.166 125.877 122.820 -0.182 0.000 2.302 62 A HA 0.591 4.911 4.320 -0.000 0.000 0.295 62 A C 0.702 178.257 177.584 -0.047 0.000 1.235 62 A CA 0.269 52.253 52.037 -0.088 0.000 0.876 62 A CB -0.397 18.564 19.000 -0.065 0.000 1.133 62 A HN 1.363 nan 8.150 nan 0.000 0.533 63 T N 0.305 114.834 114.554 -0.041 0.000 2.940 63 T HA 0.772 5.122 4.350 -0.000 0.000 0.288 63 T C -0.318 174.366 174.700 -0.026 0.000 1.033 63 T CA -0.718 61.366 62.100 -0.027 0.000 1.033 63 T CB 1.282 70.139 68.868 -0.018 0.000 1.079 63 T HN 0.924 nan 8.240 nan 0.000 0.496 64 I N 0.515 121.070 120.570 -0.025 0.000 2.743 64 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 64 I C -1.700 174.411 176.117 -0.009 0.000 1.343 64 I CA -0.784 60.505 61.300 -0.018 0.000 1.038 64 I CB 2.135 40.123 38.000 -0.020 0.000 1.311 64 I HN 0.693 nan 8.210 nan 0.000 0.426 65 D N 5.828 126.228 120.400 -0.000 0.000 2.264 65 D HA 0.182 4.822 4.640 -0.000 0.000 0.249 65 D C 1.397 177.708 176.300 0.018 0.000 1.070 65 D CA -0.130 53.877 54.000 0.011 0.000 0.912 65 D CB 2.407 43.212 40.800 0.009 0.000 1.193 65 D HN 0.480 nan 8.370 nan 0.000 0.427 66 V N 2.105 122.039 119.914 0.033 0.000 2.370 66 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 66 V C 2.318 178.427 176.094 0.026 0.000 1.068 66 V CA 1.947 64.272 62.300 0.041 0.000 1.061 66 V CB -0.763 31.092 31.823 0.053 0.000 0.656 66 V HN 0.635 nan 8.190 nan 0.000 0.455 67 R N 0.757 121.268 120.500 0.018 0.000 2.119 67 R HA -0.284 4.056 4.340 -0.000 0.000 0.246 67 R C 2.438 178.742 176.300 0.006 0.000 1.146 67 R CA 2.398 58.504 56.100 0.010 0.000 0.962 67 R CB -0.498 29.805 30.300 0.006 0.000 0.863 67 R HN 0.790 nan 8.270 nan 0.000 0.442 68 E N 0.348 120.550 120.200 0.004 0.000 2.028 68 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 68 E C 2.107 178.702 176.600 -0.008 0.000 0.988 68 E CA 1.597 57.995 56.400 -0.003 0.000 0.799 68 E CB -0.112 29.585 29.700 -0.005 0.000 0.755 68 E HN 0.444 nan 8.360 nan 0.000 0.447 69 I N 1.581 122.149 120.570 -0.003 0.000 2.069 69 I HA -0.336 3.834 4.170 -0.000 0.000 0.237 69 I C 2.601 178.702 176.117 -0.028 0.000 1.053 69 I CA 1.726 63.019 61.300 -0.012 0.000 1.311 69 I CB -0.607 37.400 38.000 0.011 0.000 1.030 69 I HN 0.271 nan 8.210 nan 0.000 0.398 70 D N 0.872 121.275 120.400 0.004 0.000 2.149 70 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 70 D C 1.930 178.253 176.300 0.038 0.000 1.001 70 D CA 1.614 55.640 54.000 0.044 0.000 0.849 70 D CB -0.034 40.808 40.800 0.070 0.000 0.939 70 D HN 0.456 nan 8.370 nan 0.000 0.449 71 E N -0.382 119.825 120.200 0.013 0.000 2.338 71 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 71 E C 0.612 177.198 176.600 -0.023 0.000 1.007 71 E CA 0.476 56.882 56.400 0.009 0.000 0.849 71 E CB 0.085 29.786 29.700 0.002 0.000 0.774 71 E HN 0.317 nan 8.360 nan 0.000 0.506 72 N N 0.330 118.995 118.700 -0.059 0.000 2.351 72 N HA 0.018 4.757 4.740 -0.000 0.000 0.254 72 N C 1.388 176.804 175.510 -0.156 0.000 1.241 72 N CA 0.184 53.184 53.050 -0.083 0.000 0.883 72 N CB 1.231 39.687 38.487 -0.052 0.000 1.202 72 N HN 0.023 nan 8.380 nan 0.000 0.512 73 V N -0.617 119.124 119.914 -0.288 0.000 2.261 73 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 73 V C 2.653 178.468 176.094 -0.466 0.000 1.047 73 V CA 2.337 64.317 62.300 -0.533 0.000 1.015 73 V CB -1.728 29.433 31.823 -1.103 0.000 0.642 73 V HN 0.306 nan 8.190 nan 0.000 0.446 74 T N 0.227 114.543 114.554 -0.395 0.000 2.746 74 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 74 T C 1.934 176.604 174.700 -0.050 0.000 1.039 74 T CA 2.039 64.059 62.100 -0.134 0.000 1.142 74 T CB -0.931 67.895 68.868 -0.069 0.000 0.866 74 T HN 0.510 nan 8.240 nan 0.000 0.444 75 L N 0.176 121.357 121.223 -0.069 0.000 2.265 75 L HA 0.178 4.518 4.340 -0.000 0.000 0.215 75 L C 1.603 178.459 176.870 -0.023 0.000 1.117 75 L CA 0.738 55.558 54.840 -0.034 0.000 0.782 75 L CB -0.826 41.212 42.059 -0.035 0.000 0.914 75 L HN 0.273 nan 8.230 nan 0.000 0.441 76 L N 0.830 122.030 121.223 -0.038 0.000 2.934 76 L HA 0.201 4.541 4.340 -0.000 0.000 0.233 76 L C 1.938 178.825 176.870 0.028 0.000 1.358 76 L CA -0.485 54.348 54.840 -0.012 0.000 1.233 76 L CB 0.005 42.048 42.059 -0.027 0.000 1.594 76 L HN 0.105 nan 8.230 nan 0.000 0.439 77 A N 0.796 123.636 122.820 0.033 0.000 2.024 77 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 77 A C 2.008 179.620 177.584 0.046 0.000 1.164 77 A CA 1.563 53.632 52.037 0.054 0.000 0.643 77 A CB -0.127 18.895 19.000 0.038 0.000 0.806 77 A HN 0.547 nan 8.150 nan 0.000 0.451 78 A N -0.256 122.583 122.820 0.032 0.000 2.543 78 A HA 0.379 4.699 4.320 -0.000 0.000 0.258 78 A C -0.348 177.256 177.584 0.033 0.000 1.391 78 A CA -0.037 52.016 52.037 0.027 0.000 1.066 78 A CB -0.242 18.769 19.000 0.017 0.000 0.972 78 A HN 0.346 nan 8.150 nan 0.000 0.560 79 D N 0.211 120.641 120.400 0.050 0.000 2.891 79 D HA 0.160 4.800 4.640 -0.000 0.000 0.224 79 D C -1.473 174.879 176.300 0.087 0.000 1.321 79 D CA -0.440 53.596 54.000 0.060 0.000 0.929 79 D CB 1.186 42.021 40.800 0.058 0.000 1.551 79 D HN 0.151 nan 8.370 nan 0.000 0.574 80 D N 0.450 120.887 120.400 0.062 0.000 3.302 80 D HA -0.066 4.574 4.640 -0.000 0.000 0.169 80 D C -0.366 175.966 176.300 0.052 0.000 1.008 80 D CA 1.144 55.172 54.000 0.047 0.000 0.662 80 D CB 0.583 41.407 40.800 0.040 0.000 1.090 80 D HN -0.061 nan 8.370 nan 0.000 0.500 81 V N 1.170 121.059 119.914 -0.042 0.000 2.656 81 V HA 0.837 4.957 4.120 -0.000 0.000 0.307 81 V C 0.455 176.437 176.094 -0.187 0.000 1.051 81 V CA -0.358 61.815 62.300 -0.212 0.000 0.893 81 V CB 1.552 33.214 31.823 -0.268 0.000 0.999 81 V HN 0.775 nan 8.190 nan 0.000 0.426 82 A N 2.876 125.556 122.820 -0.233 0.000 4.015 82 A HA 0.953 5.273 4.320 -0.000 0.000 0.233 82 A C 0.350 177.848 177.584 -0.144 0.000 0.909 82 A CA 0.247 52.201 52.037 -0.139 0.000 0.683 82 A CB -0.082 18.876 19.000 -0.069 0.000 1.540 82 A HN 1.149 nan 8.150 nan 0.000 0.809 90 R N 1.723 122.342 120.500 0.199 0.000 2.483 90 R HA 0.796 5.136 4.340 -0.000 0.000 0.303 90 R C -2.408 173.961 176.300 0.115 0.000 0.987 90 R CA -0.545 55.629 56.100 0.123 0.000 0.881 90 R CB 2.073 32.415 30.300 0.070 0.000 1.177 90 R HN 0.667 nan 8.270 nan 0.000 0.451 91 V N 4.002 123.978 119.914 0.104 0.000 2.638 91 V HA 0.303 4.423 4.120 -0.000 0.000 0.306 91 V C -1.158 174.981 176.094 0.075 0.000 1.052 91 V CA -0.759 61.589 62.300 0.080 0.000 0.885 91 V CB 1.982 33.843 31.823 0.064 0.000 0.999 91 V HN 0.792 nan 8.190 nan 0.000 0.424 92 D N 5.090 125.525 120.400 0.059 0.000 2.393 92 D HA 0.172 4.812 4.640 -0.000 0.000 0.232 92 D C 1.183 177.505 176.300 0.037 0.000 1.192 92 D CA 0.067 54.099 54.000 0.054 0.000 0.882 92 D CB 1.778 42.603 40.800 0.042 0.000 1.038 92 D HN 0.398 nan 8.370 nan 0.000 0.499 93 V N 5.599 125.535 119.914 0.035 0.000 2.317 93 V HA -0.322 3.798 4.120 -0.000 0.000 0.251 93 V C 2.534 178.627 176.094 -0.002 0.000 1.065 93 V CA 1.786 64.091 62.300 0.007 0.000 1.049 93 V CB -0.534 31.271 31.823 -0.029 0.000 0.651 93 V HN 0.599 nan 8.190 nan 0.000 0.450 94 R N 0.176 120.677 120.500 0.001 0.000 2.154 94 R HA -0.201 4.139 4.340 -0.000 0.000 0.248 94 R C 1.794 178.096 176.300 0.004 0.000 1.155 94 R CA 1.832 57.934 56.100 0.003 0.000 0.979 94 R CB -0.421 29.885 30.300 0.011 0.000 0.869 94 R HN 0.628 nan 8.270 nan 0.000 0.452 95 D N -0.596 119.809 120.400 0.009 0.000 2.340 95 D HA -0.010 4.630 4.640 -0.000 0.000 0.220 95 D C 1.430 177.732 176.300 0.005 0.000 1.039 95 D CA 0.561 54.566 54.000 0.008 0.000 0.866 95 D CB 0.556 41.364 40.800 0.014 0.000 0.913 95 D HN 0.103 nan 8.370 nan 0.000 0.523 96 V N 0.299 120.214 119.914 0.002 0.000 2.627 96 V HA -0.007 4.113 4.120 -0.000 0.000 0.239 96 V C 1.177 177.267 176.094 -0.008 0.000 1.077 96 V CA 0.264 62.562 62.300 -0.002 0.000 1.103 96 V CB 0.227 32.049 31.823 -0.002 0.000 0.802 96 V HN -0.102 nan 8.190 nan 0.000 0.482 97 V N 2.237 122.145 119.914 -0.011 0.000 2.599 97 V HA 0.031 4.151 4.120 -0.000 0.000 0.300 97 V C 0.434 176.519 176.094 -0.015 0.000 1.034 97 V CA 0.066 62.357 62.300 -0.015 0.000 1.115 97 V CB -0.044 31.767 31.823 -0.020 0.000 0.934 97 V HN 0.509 nan 8.190 nan 0.000 0.485 98 E N 3.160 123.351 120.200 -0.016 0.000 2.345 98 E HA 0.335 4.685 4.350 -0.000 0.000 0.259 98 E C 0.408 176.995 176.600 -0.021 0.000 1.117 98 E CA -0.294 56.096 56.400 -0.016 0.000 0.913 98 E CB 0.376 30.067 29.700 -0.015 0.000 1.057 98 E HN 0.771 nan 8.360 nan 0.000 0.432 99 E N -1.021 119.166 120.200 -0.021 0.000 3.286 99 E HA -0.288 4.062 4.350 -0.000 0.000 0.292 99 E C 0.250 176.832 176.600 -0.030 0.000 0.928 99 E CA 0.530 56.913 56.400 -0.027 0.000 0.982 99 E CB -1.589 28.091 29.700 -0.033 0.000 1.500 99 E HN 0.517 nan 8.360 nan 0.000 0.441 100 A N 0.087 122.894 122.820 -0.022 0.000 2.276 100 A HA -0.037 4.283 4.320 -0.000 0.000 0.212 100 A C 1.357 178.933 177.584 -0.014 0.000 1.230 100 A CA 0.763 52.789 52.037 -0.019 0.000 0.844 100 A CB 0.161 19.154 19.000 -0.011 0.000 0.860 100 A HN 0.283 nan 8.150 nan 0.000 0.486 101 D N 0.131 120.521 120.400 -0.017 0.000 2.840 101 D HA -0.074 4.566 4.640 -0.000 0.000 0.277 101 D C 0.473 176.761 176.300 -0.020 0.000 1.066 101 D CA 0.833 54.825 54.000 -0.013 0.000 0.979 101 D CB -0.368 40.426 40.800 -0.011 0.000 1.157 101 D HN 0.616 nan 8.370 nan 0.000 0.466 102 D N 1.388 121.772 120.400 -0.027 0.000 2.346 102 D HA 0.125 4.765 4.640 -0.000 0.000 0.248 102 D C 0.138 176.408 176.300 -0.050 0.000 1.173 102 D CA -0.032 53.949 54.000 -0.033 0.000 0.878 102 D CB 0.099 40.880 40.800 -0.032 0.000 0.919 102 D HN -0.053 nan 8.370 nan 0.000 0.513 103 A N 0.452 123.239 122.820 -0.055 0.000 2.317 103 A HA 0.180 4.500 4.320 -0.000 0.000 0.327 103 A C 0.768 178.298 177.584 -0.089 0.000 1.178 103 A CA -0.689 51.292 52.037 -0.093 0.000 0.817 103 A CB 1.409 20.354 19.000 -0.091 0.000 1.189 103 A HN -0.053 nan 8.150 nan 0.000 0.489 104 D N 0.252 120.557 120.400 -0.157 0.000 2.310 104 D HA -0.003 4.637 4.640 -0.000 0.000 0.212 104 D C -0.511 175.798 176.300 0.015 0.000 0.965 104 D CA 1.738 55.676 54.000 -0.103 0.000 0.879 104 D CB 0.020 40.728 40.800 -0.154 0.000 0.921 104 D HN 0.603 nan 8.370 nan 0.000 0.510 105 Y N -3.744 116.539 120.300 -0.028 0.000 2.755 105 Y HA 0.279 4.829 4.550 -0.000 0.000 0.368 105 Y C -1.811 174.056 175.900 -0.055 0.000 1.177 105 Y CA -1.525 56.553 58.100 -0.037 0.000 1.290 105 Y CB 0.174 38.613 38.460 -0.034 0.000 1.415 105 Y HN -0.329 nan 8.280 nan 0.000 0.501 106 V N 3.153 123.213 119.914 0.242 0.000 2.439 106 V HA 0.574 4.694 4.120 -0.000 0.000 0.282 106 V C -0.182 175.960 176.094 0.081 0.000 1.039 106 V CA -0.635 61.727 62.300 0.104 0.000 0.913 106 V CB 1.295 33.122 31.823 0.006 0.000 0.983 106 V HN 0.766 nan 8.190 nan 0.000 0.460 107 K N 3.521 123.943 120.400 0.036 0.000 2.443 107 K HA 0.667 4.987 4.320 -0.000 0.000 0.252 107 K C -1.587 174.929 176.600 -0.140 0.000 0.933 107 K CA -0.598 55.647 56.287 -0.071 0.000 0.792 107 K CB 2.254 34.813 32.500 0.099 0.000 1.185 107 K HN 0.462 nan 8.250 nan 0.000 0.425 108 V N 5.887 125.625 119.914 -0.292 0.000 2.432 108 V HA 0.321 4.441 4.120 -0.000 0.000 0.275 108 V C 0.026 176.098 176.094 -0.036 0.000 1.043 108 V CA -0.645 61.555 62.300 -0.166 0.000 0.925 108 V CB 0.957 32.658 31.823 -0.203 0.000 0.985 108 V HN 0.687 nan 8.190 nan 0.000 0.466 109 L N 3.566 124.791 121.223 0.003 0.000 2.344 109 L HA 0.662 5.002 4.340 -0.000 0.000 0.272 109 L C 1.013 177.911 176.870 0.047 0.000 1.035 109 L CA -0.489 54.369 54.840 0.030 0.000 0.807 109 L CB 1.523 43.592 42.059 0.017 0.000 1.237 109 L HN 0.729 nan 8.230 nan 0.000 0.442 110 G N 1.318 110.148 108.800 0.051 0.000 3.964 110 G HA2 0.529 4.489 3.960 -0.000 0.000 0.289 110 G HA3 0.529 4.489 3.960 -0.000 0.000 0.289 110 G C -0.242 174.677 174.900 0.031 0.000 1.176 110 G CA -0.100 45.029 45.100 0.048 0.000 1.553 110 G HN 0.611 nan 8.290 nan 0.000 0.588 111 A N 0.736 123.570 122.820 0.024 0.000 2.288 111 A HA 0.965 5.285 4.320 -0.000 0.000 0.320 111 A C 0.750 178.342 177.584 0.013 0.000 1.217 111 A CA 0.198 52.245 52.037 0.016 0.000 0.840 111 A CB 0.838 19.845 19.000 0.011 0.000 1.179 111 A HN 2.029 nan 8.150 nan 0.000 0.504 112 G N 1.531 110.336 108.800 0.009 0.000 2.526 112 G HA2 0.032 3.992 3.960 -0.000 0.000 0.250 112 G HA3 0.032 3.992 3.960 -0.000 0.000 0.250 112 G C -0.628 174.274 174.900 0.003 0.000 1.289 112 G CA -0.320 44.782 45.100 0.004 0.000 0.947 112 G HN 0.973 nan 8.290 nan 0.000 0.517 113 Q N -1.608 118.190 119.800 -0.004 0.000 2.240 113 Q HA 0.719 5.059 4.340 -0.000 0.000 0.260 113 Q C -0.556 175.437 176.000 -0.012 0.000 1.018 113 Q CA -0.958 54.838 55.803 -0.011 0.000 0.898 113 Q CB 2.542 31.265 28.738 -0.025 0.000 1.301 113 Q HN 0.742 nan 8.270 nan 0.000 0.469 114 V N 1.387 121.288 119.914 -0.021 0.000 2.419 114 V HA 0.329 4.449 4.120 -0.000 0.000 0.287 114 V C -0.149 175.900 176.094 -0.076 0.000 1.017 114 V CA -0.614 61.674 62.300 -0.019 0.000 0.844 114 V CB 1.149 32.981 31.823 0.015 0.000 1.011 114 V HN 0.702 nan 8.190 nan 0.000 0.429 115 R N 2.045 122.428 120.500 -0.195 0.000 2.388 115 R HA 0.348 4.688 4.340 -0.000 0.000 0.247 115 R C -0.031 175.943 176.300 -0.542 0.000 0.931 115 R CA -0.042 55.845 56.100 -0.355 0.000 1.082 115 R CB 0.212 30.256 30.300 -0.427 0.000 1.135 115 R HN 0.689 nan 8.270 nan 0.000 0.525 116 H N 0.449 119.532 119.070 0.022 0.000 2.946 116 H HA 0.174 4.729 4.556 -0.000 0.000 0.365 116 H C -0.608 174.770 175.328 0.082 0.000 1.197 116 H CA -1.015 55.072 56.048 0.065 0.000 1.131 116 H CB 1.387 31.169 29.762 0.035 0.000 1.849 116 H HN 0.118 nan 8.280 nan 0.000 0.555 117 E N 2.118 122.480 120.200 0.269 0.000 2.105 117 E HA 0.449 4.799 4.350 -0.000 0.000 0.285 117 E C -0.579 176.149 176.600 0.212 0.000 1.055 117 E CA -0.328 56.177 56.400 0.176 0.000 0.843 117 E CB 0.839 30.618 29.700 0.132 0.000 1.067 117 E HN 0.227 nan 8.360 nan 0.000 0.398 118 L N 2.740 124.054 121.223 0.151 0.000 2.362 118 L HA 0.425 4.765 4.340 -0.000 0.000 0.271 118 L C -0.290 176.638 176.870 0.097 0.000 1.002 118 L CA -0.911 54.016 54.840 0.145 0.000 0.818 118 L CB 2.326 44.459 42.059 0.124 0.000 1.298 118 L HN 0.502 nan 8.230 nan 0.000 0.420 119 T N 4.153 118.768 114.554 0.102 0.000 2.821 119 T HA 0.544 4.894 4.350 -0.000 0.000 0.307 119 T C -0.255 174.501 174.700 0.093 0.000 1.034 119 T CA -0.316 61.825 62.100 0.069 0.000 0.953 119 T CB 0.363 69.266 68.868 0.058 0.000 0.968 119 T HN 0.248 nan 8.240 nan 0.000 0.462 120 L N 4.378 125.664 121.223 0.105 0.000 2.307 120 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 120 L C -0.272 176.763 176.870 0.276 0.000 1.023 120 L CA -0.900 54.060 54.840 0.200 0.000 0.810 120 L CB 1.564 43.814 42.059 0.317 0.000 1.231 120 L HN 0.491 nan 8.230 nan 0.000 0.423 121 I N 3.132 123.849 120.570 0.245 0.000 2.382 121 I HA 0.687 4.857 4.170 -0.000 0.000 0.286 121 I C -0.093 176.139 176.117 0.191 0.000 1.002 121 I CA -0.165 61.280 61.300 0.241 0.000 1.135 121 I CB 1.652 39.727 38.000 0.125 0.000 1.288 121 I HN 0.709 nan 8.210 nan 0.000 0.448 122 A N 4.530 127.476 122.820 0.210 0.000 2.602 122 A HA 0.438 4.758 4.320 -0.000 0.000 0.290 122 A C -0.067 177.445 177.584 -0.120 0.000 1.114 122 A CA -0.596 51.354 52.037 -0.144 0.000 0.683 122 A CB 1.355 19.968 19.000 -0.644 0.000 1.281 122 A HN 0.634 nan 8.150 nan 0.000 0.416 123 D N -0.093 120.211 120.400 -0.160 0.000 2.224 123 D HA 0.055 4.695 4.640 -0.000 0.000 0.205 123 D C -0.337 175.828 176.300 -0.225 0.000 0.965 123 D CA 1.898 55.816 54.000 -0.136 0.000 0.852 123 D CB 0.351 41.092 40.800 -0.099 0.000 0.947 123 D HN 0.593 nan 8.370 nan 0.000 0.494 124 D N -1.718 118.463 120.400 -0.365 0.000 2.706 124 D HA 0.297 4.937 4.640 -0.000 0.000 0.225 124 D C -1.761 174.249 176.300 -0.484 0.000 1.241 124 D CA -0.568 53.265 54.000 -0.278 0.000 0.784 124 D CB 1.029 41.656 40.800 -0.288 0.000 1.521 124 D HN -0.304 nan 8.370 nan 0.000 0.461 125 F N 0.601 120.536 119.950 -0.025 0.000 2.603 125 F HA 0.592 5.119 4.527 -0.000 0.000 0.317 125 F C 0.576 176.375 175.800 -0.001 0.000 1.066 125 F CA -0.829 57.169 58.000 -0.003 0.000 0.941 125 F CB 2.077 41.075 39.000 -0.003 0.000 1.291 125 F HN 0.261 nan 8.300 nan 0.000 0.472 126 S N -0.443 115.374 115.700 0.196 0.000 2.690 126 S HA 0.384 4.854 4.470 -0.000 0.000 0.291 126 S C 0.706 175.370 174.600 0.107 0.000 1.138 126 S CA -0.656 57.612 58.200 0.114 0.000 1.013 126 S CB 1.673 64.920 63.200 0.077 0.000 1.053 126 S HN 0.755 nan 8.310 nan 0.000 0.539 127 E N 1.391 121.631 120.200 0.066 0.000 2.048 127 E HA -0.167 4.183 4.350 -0.000 0.000 0.202 127 E C 2.159 178.785 176.600 0.044 0.000 1.021 127 E CA 1.532 57.959 56.400 0.045 0.000 0.825 127 E CB -0.918 28.800 29.700 0.030 0.000 0.756 127 E HN 0.905 nan 8.360 nan 0.000 0.454 128 G N 0.899 109.725 108.800 0.044 0.000 2.469 128 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 128 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 128 G C 1.649 176.581 174.900 0.053 0.000 1.150 128 G CA 1.283 46.407 45.100 0.040 0.000 0.763 128 G HN 0.395 nan 8.290 nan 0.000 0.561 129 A N 0.702 123.572 122.820 0.084 0.000 1.865 129 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 129 A C 2.451 180.092 177.584 0.095 0.000 1.191 129 A CA 1.890 54.001 52.037 0.123 0.000 0.623 129 A CB -0.470 18.660 19.000 0.217 0.000 0.826 129 A HN 0.382 nan 8.150 nan 0.000 0.444 130 R N -0.522 120.016 120.500 0.064 0.000 2.075 130 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 130 R C 2.279 178.567 176.300 -0.019 0.000 1.140 130 R CA 1.722 57.805 56.100 -0.029 0.000 0.928 130 R CB -0.498 29.767 30.300 -0.058 0.000 0.834 130 R HN 0.691 nan 8.270 nan 0.000 0.429 131 E N 0.666 120.864 120.200 -0.003 0.000 2.086 131 E HA -0.275 4.075 4.350 -0.000 0.000 0.205 131 E C 2.012 178.613 176.600 0.001 0.000 1.027 131 E CA 1.713 58.111 56.400 -0.003 0.000 0.830 131 E CB -0.076 29.627 29.700 0.004 0.000 0.751 131 E HN 0.302 nan 8.360 nan 0.000 0.456 132 K N 0.349 120.756 120.400 0.012 0.000 2.026 132 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 132 K C 2.265 178.874 176.600 0.015 0.000 1.048 132 K CA 1.354 57.649 56.287 0.014 0.000 0.929 132 K CB -0.249 32.265 32.500 0.023 0.000 0.713 132 K HN 0.003 nan 8.250 nan 0.000 0.439 133 V N 2.098 122.024 119.914 0.020 0.000 2.407 133 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 133 V C 1.965 178.061 176.094 0.003 0.000 1.055 133 V CA 1.818 64.129 62.300 0.020 0.000 1.049 133 V CB -0.462 31.372 31.823 0.018 0.000 0.662 133 V HN 0.354 nan 8.190 nan 0.000 0.455 134 E N 0.266 120.457 120.200 -0.015 0.000 2.076 134 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 134 E C 2.347 178.944 176.600 -0.006 0.000 0.979 134 E CA 0.935 57.324 56.400 -0.018 0.000 0.807 134 E CB -0.491 29.189 29.700 -0.032 0.000 0.761 134 E HN 0.616 nan 8.360 nan 0.000 0.454 135 G N 1.358 110.156 108.800 -0.003 0.000 2.499 135 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.221 135 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.221 135 G C 1.259 176.161 174.900 0.003 0.000 1.109 135 G CA 0.771 45.870 45.100 -0.001 0.000 0.749 135 G HN 0.303 nan 8.290 nan 0.000 0.568 136 A N -0.120 122.706 122.820 0.009 0.000 2.577 136 A HA 0.559 4.879 4.320 -0.000 0.000 0.280 136 A C 1.516 179.116 177.584 0.028 0.000 1.331 136 A CA 0.732 52.779 52.037 0.016 0.000 0.935 136 A CB -0.606 18.406 19.000 0.020 0.000 1.082 136 A HN 1.514 nan 8.150 nan 0.000 0.525 137 G N -0.816 107.995 108.800 0.018 0.000 2.333 137 G HA2 0.101 4.061 3.960 -0.000 0.000 0.296 137 G HA3 0.101 4.061 3.960 -0.000 0.000 0.296 137 G C 0.476 175.393 174.900 0.028 0.000 1.059 137 G CA 0.466 45.578 45.100 0.019 0.000 1.050 137 G HN 1.449 nan 8.290 nan 0.000 0.508 138 G N -1.163 107.649 108.800 0.020 0.000 2.816 138 G HA2 1.012 4.972 3.960 -0.000 0.000 0.288 138 G HA3 1.012 4.972 3.960 -0.000 0.000 0.288 138 G C -0.187 174.708 174.900 -0.008 0.000 1.334 138 G CA 0.372 45.486 45.100 0.023 0.000 0.978 138 G HN 1.692 nan 8.290 nan 0.000 0.493 139 S N -2.104 113.585 115.700 -0.018 0.000 2.627 139 S HA 0.749 5.218 4.470 -0.000 0.000 0.283 139 S C -1.547 172.988 174.600 -0.109 0.000 1.127 139 S CA -0.776 57.388 58.200 -0.061 0.000 0.863 139 S CB 2.084 65.258 63.200 -0.043 0.000 1.121 139 S HN 0.836 nan 8.310 nan 0.000 0.479 140 V N 1.523 121.307 119.914 -0.216 0.000 2.443 140 V HA 0.461 4.581 4.120 -0.000 0.000 0.293 140 V C -0.768 175.117 176.094 -0.348 0.000 1.021 140 V CA -0.414 61.624 62.300 -0.437 0.000 0.848 140 V CB 1.411 32.697 31.823 -0.895 0.000 0.998 140 V HN 0.976 nan 8.190 nan 0.000 0.424 141 E N 3.962 124.073 120.200 -0.149 0.000 2.156 141 E HA 0.424 4.774 4.350 -0.000 0.000 0.279 141 E C -1.067 175.603 176.600 0.117 0.000 0.965 141 E CA -0.851 55.536 56.400 -0.022 0.000 0.789 141 E CB 2.182 31.899 29.700 0.029 0.000 1.098 141 E HN 0.351 nan 8.360 nan 0.000 0.397 142 L N 3.260 124.539 121.223 0.093 0.000 2.290 142 L HA 0.182 4.522 4.340 -0.000 0.000 0.284 142 L C 0.202 177.134 176.870 0.104 0.000 1.078 142 L CA 0.312 55.256 54.840 0.174 0.000 0.815 142 L CB 1.150 43.272 42.059 0.106 0.000 1.162 142 L HN 0.515 nan 8.230 nan 0.000 0.435 143 T N 2.939 117.554 114.554 0.102 0.000 2.680 143 T HA -0.020 4.330 4.350 -0.000 0.000 0.314 143 T C 1.000 175.719 174.700 0.031 0.000 1.045 143 T CA -0.214 61.918 62.100 0.054 0.000 1.025 143 T CB 0.305 69.195 68.868 0.037 0.000 1.000 143 T HN 0.580 nan 8.240 nan 0.000 0.535 144 D N 0.134 120.547 120.400 0.023 0.000 2.144 144 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 144 D C 2.115 178.419 176.300 0.007 0.000 0.978 144 D CA 0.666 54.675 54.000 0.015 0.000 0.833 144 D CB -0.036 40.773 40.800 0.014 0.000 0.961 144 D HN 0.314 nan 8.370 nan 0.000 0.470 145 L N 1.004 122.230 121.223 0.006 0.000 2.093 145 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 145 L C 2.288 179.139 176.870 -0.033 0.000 1.085 145 L CA 1.253 56.090 54.840 -0.005 0.000 0.755 145 L CB -0.401 41.661 42.059 0.005 0.000 0.904 145 L HN 0.009 nan 8.230 nan 0.000 0.435 146 G N -0.721 108.063 108.800 -0.028 0.000 2.527 146 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.219 146 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.219 146 G C 0.931 175.818 174.900 -0.022 0.000 1.117 146 G CA 0.155 45.234 45.100 -0.036 0.000 0.759 146 G HN 0.512 nan 8.290 nan 0.000 0.556 147 E N 0.672 120.865 120.200 -0.011 0.000 2.441 147 E HA 0.046 4.396 4.350 -0.000 0.000 0.210 147 E C 0.021 176.613 176.600 -0.013 0.000 1.306 147 E CA 0.067 56.463 56.400 -0.006 0.000 1.307 147 E CB -0.028 29.672 29.700 0.000 0.000 1.297 147 E HN 0.560 nan 8.360 nan 0.000 0.440 148 E N 1.274 121.458 120.200 -0.028 0.000 3.582 148 E HA 0.174 4.524 4.350 -0.000 0.000 0.217 148 E C -0.257 176.325 176.600 -0.030 0.000 1.092 148 E CA -0.162 56.221 56.400 -0.028 0.000 1.365 148 E CB 0.587 30.262 29.700 -0.041 0.000 1.278 148 E HN 0.008 nan 8.360 nan 0.000 0.439 149 R N 1.941 122.430 120.500 -0.018 0.000 2.564 149 R HA 0.310 4.650 4.340 -0.000 0.000 0.282 149 R C -0.506 175.791 176.300 -0.005 0.000 1.573 149 R CA -0.034 56.059 56.100 -0.012 0.000 1.588 149 R CB 0.906 31.201 30.300 -0.009 0.000 1.154 149 R HN 0.269 nan 8.270 nan 0.000 0.606 150 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 150 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481