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 3g4s_1_L 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 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 S N 2.242 117.940 115.700 -0.004 0.000 2.600 2 S HA 0.364 4.833 4.470 -0.000 0.000 0.265 2 S C 1.462 176.059 174.600 -0.006 0.000 1.325 2 S CA -0.761 57.438 58.200 -0.002 0.000 1.002 2 S CB 1.371 64.572 63.200 0.002 0.000 0.921 2 S HN 0.761 nan 8.310 nan 0.000 0.554 3 K N 0.979 121.377 120.400 -0.003 0.000 2.026 3 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 3 K C 2.002 178.595 176.600 -0.012 0.000 1.048 3 K CA 1.345 57.628 56.287 -0.007 0.000 0.929 3 K CB -0.327 32.173 32.500 0.001 0.000 0.713 3 K HN 0.619 nan 8.250 nan 0.000 0.439 4 K N 0.439 120.842 120.400 0.004 0.000 2.211 4 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 4 K C 2.045 178.645 176.600 -0.001 0.000 1.047 4 K CA 1.256 57.553 56.287 0.017 0.000 0.935 4 K CB -0.013 32.508 32.500 0.035 0.000 0.728 4 K HN -0.063 nan 8.250 nan 0.000 0.452 5 K N 1.122 121.517 120.400 -0.007 0.000 2.155 5 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 5 K C 1.378 177.959 176.600 -0.032 0.000 1.052 5 K CA 1.221 57.501 56.287 -0.012 0.000 0.948 5 K CB 0.181 32.677 32.500 -0.007 0.000 0.728 5 K HN 0.011 nan 8.250 nan 0.000 0.448 6 R N -0.129 120.344 120.500 -0.044 0.000 2.317 6 R HA 0.105 4.445 4.340 -0.000 0.000 0.208 6 R C 1.015 177.251 176.300 -0.106 0.000 0.914 6 R CA 0.039 56.103 56.100 -0.058 0.000 1.060 6 R CB 0.312 30.586 30.300 -0.044 0.000 1.015 6 R HN 0.157 nan 8.270 nan 0.000 0.498 7 Q N 0.435 120.138 119.800 -0.162 0.000 2.472 7 Q HA 0.048 4.388 4.340 -0.000 0.000 0.208 7 Q C 0.238 175.981 176.000 -0.428 0.000 0.958 7 Q CA 0.571 56.153 55.803 -0.368 0.000 0.932 7 Q CB 0.249 28.663 28.738 -0.539 0.000 1.007 7 Q HN 0.053 nan 8.270 nan 0.000 0.508 8 R N 0.222 120.608 120.500 -0.190 0.000 2.267 8 R HA 0.296 4.636 4.340 -0.000 0.000 0.319 8 R C 0.890 177.148 176.300 -0.069 0.000 1.067 8 R CA 0.596 56.642 56.100 -0.090 0.000 0.936 8 R CB 0.417 30.701 30.300 -0.026 0.000 1.006 8 R HN 0.385 nan 8.270 nan 0.000 0.452 9 G N 1.229 110.004 108.800 -0.042 0.000 2.179 9 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 9 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 9 G C 0.670 175.551 174.900 -0.032 0.000 0.990 9 G CA 0.422 45.506 45.100 -0.027 0.000 0.646 9 G HN 0.588 nan 8.290 nan 0.000 0.517 10 S N -0.026 115.636 115.700 -0.062 0.000 2.548 10 S HA 0.312 4.782 4.470 -0.000 0.000 0.215 10 S C 1.542 176.148 174.600 0.010 0.000 0.976 10 S CA 1.252 59.422 58.200 -0.051 0.000 0.908 10 S CB 0.343 63.474 63.200 -0.115 0.000 0.781 10 S HN 1.498 nan 8.310 nan 0.000 0.519 11 R N 0.464 120.996 120.500 0.053 0.000 1.300 11 R HA -0.299 4.041 4.340 -0.000 0.000 0.029 11 R C 1.389 177.792 176.300 0.173 0.000 0.959 11 R CA 2.798 58.953 56.100 0.092 0.000 1.961 11 R CB -2.642 27.678 30.300 0.033 0.000 0.177 11 R HN 0.630 nan 8.270 nan 0.000 0.727 12 T N -1.803 112.830 114.554 0.132 0.000 3.113 12 T HA 0.082 4.432 4.350 -0.000 0.000 0.256 12 T C 0.638 175.466 174.700 0.213 0.000 1.131 12 T CA 1.000 63.184 62.100 0.141 0.000 1.074 12 T CB -0.390 68.531 68.868 0.090 0.000 0.944 12 T HN 0.658 nan 8.240 nan 0.000 0.516 13 H N 0.936 120.015 119.070 0.015 0.000 2.776 13 H HA -0.209 4.347 4.556 -0.000 0.000 0.300 13 H C 1.461 176.801 175.328 0.019 0.000 1.161 13 H CA 0.498 56.555 56.048 0.015 0.000 1.147 13 H CB -1.667 28.105 29.762 0.017 0.000 1.366 13 H HN 0.812 nan 8.280 nan 0.000 0.397 14 G N -1.444 107.417 108.800 0.101 0.000 2.157 14 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 14 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 14 G C 1.055 176.001 174.900 0.076 0.000 0.979 14 G CA 0.362 45.504 45.100 0.070 0.000 0.650 14 G HN 0.825 nan 8.290 nan 0.000 0.529 15 G N -0.457 108.394 108.800 0.085 0.000 3.042 15 G HA2 0.540 4.499 3.960 -0.000 0.000 0.212 15 G HA3 0.540 4.499 3.960 -0.000 0.000 0.212 15 G C 1.645 176.571 174.900 0.043 0.000 1.166 15 G CA 1.543 46.685 45.100 0.070 0.000 0.767 15 G HN 1.978 nan 8.290 nan 0.000 0.546 16 G N -0.014 108.813 108.800 0.044 0.000 2.588 16 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.273 16 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.273 16 G C 0.574 175.495 174.900 0.035 0.000 1.211 16 G CA 0.397 45.517 45.100 0.032 0.000 0.958 16 G HN 1.150 nan 8.290 nan 0.000 0.543 17 S N 0.778 116.489 115.700 0.019 0.000 2.610 17 S HA 0.471 4.941 4.470 -0.000 0.000 0.273 17 S C 1.568 176.194 174.600 0.043 0.000 1.274 17 S CA 0.717 58.945 58.200 0.046 0.000 1.023 17 S CB 0.714 63.922 63.200 0.014 0.000 0.962 17 S HN 1.324 nan 8.310 nan 0.000 0.523 18 H N 3.037 122.087 119.070 -0.034 0.000 2.567 18 H HA 0.168 4.724 4.556 -0.000 0.000 0.276 18 H C 0.612 175.903 175.328 -0.061 0.000 1.016 18 H CA 0.772 56.796 56.048 -0.040 0.000 1.186 18 H CB -0.102 29.646 29.762 -0.024 0.000 1.351 18 H HN 0.597 nan 8.280 nan 0.000 0.605 19 K N 0.175 120.328 120.400 -0.413 0.000 2.404 19 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 19 K C 0.691 177.128 176.600 -0.272 0.000 1.023 19 K CA 0.155 56.206 56.287 -0.393 0.000 1.094 19 K CB 0.421 32.733 32.500 -0.314 0.000 0.841 19 K HN 0.228 nan 8.250 nan 0.000 0.523 20 N N 1.164 119.696 118.700 -0.279 0.000 2.324 20 N HA 0.013 4.753 4.740 -0.000 0.000 0.192 20 N C 0.161 175.262 175.510 -0.682 0.000 1.046 20 N CA 0.591 53.350 53.050 -0.485 0.000 0.898 20 N CB 0.146 38.374 38.487 -0.431 0.000 1.079 20 N HN -0.085 nan 8.380 nan 0.000 0.456 21 R N 1.622 121.886 120.500 -0.393 0.000 3.641 21 R HA 0.158 4.498 4.340 -0.000 0.000 0.189 21 R C 0.306 176.559 176.300 -0.080 0.000 1.706 21 R CA 0.194 56.194 56.100 -0.165 0.000 1.311 21 R CB 0.034 30.312 30.300 -0.036 0.000 1.330 21 R HN 0.238 nan 8.270 nan 0.000 0.727 22 R N -0.560 119.897 120.500 -0.073 0.000 2.188 22 R HA 0.369 4.709 4.340 -0.000 0.000 0.118 22 R C 1.201 177.510 176.300 0.016 0.000 1.695 22 R CA -0.197 55.884 56.100 -0.033 0.000 1.482 22 R CB -0.214 30.051 30.300 -0.059 0.000 1.232 22 R HN 0.401 nan 8.270 nan 0.000 0.459 23 G N -0.594 108.218 108.800 0.020 0.000 2.714 23 G HA2 0.332 4.291 3.960 -0.000 0.000 0.197 23 G HA3 0.332 4.291 3.960 -0.000 0.000 0.197 23 G C 0.525 175.456 174.900 0.052 0.000 1.449 23 G CA 0.193 45.311 45.100 0.030 0.000 1.065 23 G HN 0.469 nan 8.290 nan 0.000 0.575 24 A N -0.830 122.013 122.820 0.038 0.000 2.172 24 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 24 A C 2.345 179.956 177.584 0.046 0.000 1.154 24 A CA 1.906 53.966 52.037 0.040 0.000 0.701 24 A CB -0.750 18.269 19.000 0.031 0.000 0.789 24 A HN 0.860 nan 8.150 nan 0.000 0.465 25 G N -1.411 107.418 108.800 0.048 0.000 2.403 25 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.216 25 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.216 25 G C 1.479 176.430 174.900 0.085 0.000 1.154 25 G CA 1.122 46.248 45.100 0.043 0.000 0.784 25 G HN 0.667 nan 8.290 nan 0.000 0.538 26 H N 0.640 119.703 119.070 -0.013 0.000 2.491 26 H HA 0.161 4.717 4.556 -0.000 0.000 0.290 26 H C 2.580 177.909 175.328 0.001 0.000 1.050 26 H CA 0.970 57.012 56.048 -0.011 0.000 1.309 26 H CB 0.090 29.844 29.762 -0.013 0.000 1.392 26 H HN 0.278 nan 8.280 nan 0.000 0.554 27 R N -1.391 119.104 120.500 -0.008 0.000 2.140 27 R HA 0.150 4.490 4.340 -0.000 0.000 0.213 27 R C 0.987 177.291 176.300 0.006 0.000 1.059 27 R CA 0.714 56.786 56.100 -0.046 0.000 1.000 27 R CB 0.509 30.806 30.300 -0.004 0.000 0.910 27 R HN 0.417 nan 8.270 nan 0.000 0.455 28 G N 0.272 109.096 108.800 0.040 0.000 2.140 28 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.211 28 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.211 28 G C 0.262 175.254 174.900 0.153 0.000 1.013 28 G CA -0.035 45.120 45.100 0.092 0.000 0.705 28 G HN 0.775 nan 8.290 nan 0.000 0.508 29 G N -1.204 107.648 108.800 0.087 0.000 2.270 29 G HA2 0.433 4.392 3.960 -0.000 0.000 0.268 29 G HA3 0.433 4.392 3.960 -0.000 0.000 0.268 29 G C -1.107 173.824 174.900 0.052 0.000 1.312 29 G CA -0.306 44.842 45.100 0.080 0.000 1.050 29 G HN 0.769 nan 8.290 nan 0.000 0.474 30 R N 0.530 121.056 120.500 0.045 0.000 2.439 30 R HA 0.608 4.948 4.340 -0.000 0.000 0.310 30 R C 0.993 177.312 176.300 0.031 0.000 0.955 30 R CA 0.568 56.688 56.100 0.033 0.000 0.853 30 R CB 0.633 30.949 30.300 0.026 0.000 1.171 30 R HN 2.351 nan 8.270 nan 0.000 0.449 31 G N 3.736 112.552 108.800 0.028 0.000 2.601 31 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.306 31 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.306 31 G C 0.370 175.295 174.900 0.041 0.000 1.172 31 G CA 0.724 45.841 45.100 0.028 0.000 0.966 31 G HN 0.573 nan 8.290 nan 0.000 0.542 32 D N 2.342 122.771 120.400 0.048 0.000 2.339 32 D HA 0.540 5.180 4.640 -0.000 0.000 0.217 32 D C 1.425 177.753 176.300 0.047 0.000 1.050 32 D CA 0.972 55.019 54.000 0.079 0.000 0.856 32 D CB 0.039 40.891 40.800 0.086 0.000 0.922 32 D HN 0.850 nan 8.370 nan 0.000 0.518 33 A N 0.083 122.920 122.820 0.029 0.000 2.561 33 A HA 0.394 4.714 4.320 -0.000 0.000 0.234 33 A C 1.614 179.176 177.584 -0.035 0.000 1.055 33 A CA 0.798 52.842 52.037 0.011 0.000 0.756 33 A CB -0.199 18.826 19.000 0.042 0.000 0.986 33 A HN 0.482 nan 8.150 nan 0.000 0.505 34 G N 1.873 110.623 108.800 -0.082 0.000 2.147 34 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 34 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 34 G C 0.722 175.392 174.900 -0.385 0.000 1.005 34 G CA 0.975 45.914 45.100 -0.267 0.000 0.713 34 G HN 1.601 nan 8.290 nan 0.000 0.515 35 R N 0.246 120.562 120.500 -0.307 0.000 2.249 35 R HA 0.023 4.363 4.340 -0.000 0.000 0.230 35 R C 1.743 177.815 176.300 -0.379 0.000 1.121 35 R CA 2.244 58.026 56.100 -0.530 0.000 0.997 35 R CB -0.283 29.750 30.300 -0.446 0.000 0.867 35 R HN 0.475 nan 8.270 nan 0.000 0.465 36 D N -0.608 119.677 120.400 -0.192 0.000 2.431 36 D HA 0.034 4.674 4.640 -0.000 0.000 0.227 36 D C 0.914 177.198 176.300 -0.027 0.000 1.030 36 D CA 0.036 53.985 54.000 -0.086 0.000 0.897 36 D CB 0.004 40.763 40.800 -0.068 0.000 1.058 36 D HN -0.019 nan 8.370 nan 0.000 0.500 37 K N 1.034 121.407 120.400 -0.045 0.000 2.293 37 K HA 0.013 4.333 4.320 -0.000 0.000 0.198 37 K C 2.159 178.862 176.600 0.172 0.000 1.066 37 K CA 0.794 57.109 56.287 0.048 0.000 1.070 37 K CB -1.054 31.514 32.500 0.114 0.000 1.374 37 K HN 0.326 nan 8.250 nan 0.000 0.461 38 H N 0.757 119.930 119.070 0.171 0.000 2.521 38 H HA 0.086 4.642 4.556 -0.000 0.000 0.286 38 H C -0.123 175.337 175.328 0.221 0.000 1.034 38 H CA 0.792 56.963 56.048 0.206 0.000 1.278 38 H CB 0.112 29.939 29.762 0.109 0.000 1.386 38 H HN 0.320 nan 8.280 nan 0.000 0.567 39 E N 0.804 120.897 120.200 -0.178 0.000 3.105 39 E HA 0.118 4.468 4.350 -0.000 0.000 0.219 39 E C -0.023 176.541 176.600 -0.059 0.000 1.064 39 E CA -0.519 55.838 56.400 -0.072 0.000 1.342 39 E CB 0.018 29.624 29.700 -0.156 0.000 1.295 39 E HN 0.492 nan 8.360 nan 0.000 0.438 40 F N -1.332 118.602 119.950 -0.026 0.000 2.710 40 F HA 0.124 4.651 4.527 -0.000 0.000 0.298 40 F C 0.849 176.653 175.800 0.007 0.000 1.137 40 F CA -0.158 57.775 58.000 -0.111 0.000 1.444 40 F CB -0.205 38.696 39.000 -0.165 0.000 1.111 40 F HN 0.018 nan 8.300 nan 0.000 0.580 41 H N 2.529 121.238 119.070 -0.601 0.000 3.004 41 H HA 0.024 4.580 4.556 -0.000 0.000 0.316 41 H C 0.109 175.382 175.328 -0.092 0.000 1.014 41 H CA 0.633 56.413 56.048 -0.447 0.000 1.454 41 H CB -0.034 29.449 29.762 -0.466 0.000 1.472 41 H HN 0.353 nan 8.280 nan 0.000 0.571 42 N N 1.534 120.249 118.700 0.025 0.000 2.727 42 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 42 N C -1.108 174.365 175.510 -0.061 0.000 1.048 42 N CA 0.586 53.631 53.050 -0.009 0.000 0.714 42 N CB -1.136 37.325 38.487 -0.042 0.000 0.959 42 N HN 0.620 nan 8.380 nan 0.000 0.544 43 H N -0.435 118.634 119.070 -0.001 0.000 2.637 43 H HA 0.370 4.926 4.556 -0.000 0.000 0.363 43 H C -0.324 175.019 175.328 0.025 0.000 1.131 43 H CA -0.726 55.329 56.048 0.011 0.000 1.183 43 H CB 1.178 30.952 29.762 0.020 0.000 1.637 43 H HN 0.101 nan 8.280 nan 0.000 0.531 44 E N 3.818 124.106 120.200 0.146 0.000 2.366 44 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 44 E C -1.866 174.792 176.600 0.097 0.000 1.051 44 E CA -1.810 54.646 56.400 0.092 0.000 0.884 44 E CB 0.524 30.258 29.700 0.057 0.000 1.006 44 E HN 0.449 nan 8.360 nan 0.000 0.417 45 P HA -0.041 nan 4.420 nan 0.000 0.270 45 P C -0.505 176.815 177.300 0.033 0.000 1.227 45 P CA 0.111 63.238 63.100 0.045 0.000 0.788 45 P CB 0.584 32.301 31.700 0.030 0.000 0.926 46 L N 0.642 121.875 121.223 0.016 0.000 2.367 46 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 46 L C 1.192 178.067 176.870 0.009 0.000 1.129 46 L CA 0.563 55.408 54.840 0.009 0.000 0.839 46 L CB 0.006 42.062 42.059 -0.005 0.000 1.133 46 L HN 0.827 nan 8.230 nan 0.000 0.453 47 G N 2.824 111.631 108.800 0.013 0.000 2.359 47 G HA2 0.034 3.993 3.960 -0.000 0.000 0.314 47 G HA3 0.034 3.993 3.960 -0.000 0.000 0.314 47 G C -1.680 173.231 174.900 0.018 0.000 1.364 47 G CA -1.007 44.101 45.100 0.013 0.000 0.978 47 G HN 0.428 nan 8.290 nan 0.000 0.615 48 K N -0.204 120.208 120.400 0.020 0.000 2.138 48 K HA 0.725 5.045 4.320 -0.000 0.000 0.263 48 K C -0.497 176.122 176.600 0.032 0.000 0.965 48 K CA -0.635 55.668 56.287 0.026 0.000 0.868 48 K CB 1.962 34.478 32.500 0.027 0.000 1.083 48 K HN 0.409 nan 8.250 nan 0.000 0.443 49 S N 1.175 116.898 115.700 0.038 0.000 2.647 49 S HA 0.614 5.084 4.470 -0.000 0.000 0.300 49 S C -0.081 174.559 174.600 0.068 0.000 1.129 49 S CA 0.309 58.536 58.200 0.046 0.000 1.029 49 S CB 0.846 64.066 63.200 0.034 0.000 1.007 49 S HN 0.923 nan 8.310 nan 0.000 0.484 50 G N 3.850 112.710 108.800 0.101 0.000 2.575 50 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.267 50 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.267 50 G C -0.470 174.596 174.900 0.278 0.000 1.264 50 G CA 0.561 45.774 45.100 0.189 0.000 0.935 50 G HN 1.689 nan 8.290 nan 0.000 0.568 51 F N -2.055 117.894 119.950 -0.001 0.000 2.662 51 F HA 0.884 5.411 4.527 -0.000 0.000 0.312 51 F C -0.564 175.235 175.800 -0.003 0.000 1.113 51 F CA -1.446 56.553 58.000 -0.002 0.000 0.951 51 F CB 1.527 40.526 39.000 -0.002 0.000 1.344 51 F HN 0.574 nan 8.300 nan 0.000 0.462 52 K N 1.705 122.037 120.400 -0.114 0.000 2.318 52 K HA 0.562 4.882 4.320 -0.000 0.000 0.249 52 K C -1.096 175.402 176.600 -0.170 0.000 0.942 52 K CA -1.033 55.118 56.287 -0.228 0.000 0.808 52 K CB 2.588 35.035 32.500 -0.088 0.000 1.189 52 K HN 0.622 nan 8.250 nan 0.000 0.428 53 R N 2.029 122.399 120.500 -0.217 0.000 2.540 53 R HA 0.323 4.663 4.340 -0.000 0.000 0.287 53 R C -2.312 173.959 176.300 -0.049 0.000 0.980 53 R CA -2.030 54.017 56.100 -0.089 0.000 0.966 53 R CB 0.823 31.055 30.300 -0.114 0.000 1.106 53 R HN 0.420 nan 8.270 nan 0.000 0.480 54 P HA -0.114 nan 4.420 nan 0.000 0.261 54 P C -0.116 177.168 177.300 -0.028 0.000 1.173 54 P CA 0.451 63.544 63.100 -0.012 0.000 0.760 54 P CB 0.594 32.295 31.700 0.003 0.000 0.783 55 Q N 2.574 122.356 119.800 -0.030 0.000 2.248 55 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 55 Q C 1.547 177.525 176.000 -0.037 0.000 0.984 55 Q CA 1.732 57.513 55.803 -0.036 0.000 0.875 55 Q CB -0.239 28.480 28.738 -0.032 0.000 0.910 55 Q HN 0.646 nan 8.270 nan 0.000 0.433 56 K N -0.555 119.828 120.400 -0.029 0.000 2.426 56 K HA 0.084 4.403 4.320 -0.000 0.000 0.193 56 K C 1.146 177.727 176.600 -0.033 0.000 1.028 56 K CA 0.442 56.711 56.287 -0.029 0.000 1.047 56 K CB 0.513 33.000 32.500 -0.021 0.000 0.821 56 K HN -0.057 nan 8.250 nan 0.000 0.513 57 V N 1.234 121.129 119.914 -0.032 0.000 3.376 57 V HA 0.072 4.192 4.120 -0.000 0.000 0.313 57 V C 0.064 176.129 176.094 -0.048 0.000 1.393 57 V CA -0.132 62.149 62.300 -0.031 0.000 1.125 57 V CB -0.380 31.435 31.823 -0.013 0.000 1.037 57 V HN 0.262 nan 8.190 nan 0.000 0.440 58 Q N 1.167 120.931 119.800 -0.060 0.000 2.290 58 Q HA 0.402 4.742 4.340 -0.000 0.000 0.259 58 Q C -0.470 175.471 176.000 -0.099 0.000 0.941 58 Q CA -0.118 55.638 55.803 -0.077 0.000 0.912 58 Q CB 1.743 30.437 28.738 -0.075 0.000 1.244 58 Q HN 0.539 nan 8.270 nan 0.000 0.441 59 E N 2.181 122.305 120.200 -0.126 0.000 2.174 59 E HA 0.141 4.490 4.350 -0.000 0.000 0.282 59 E C -0.839 175.655 176.600 -0.177 0.000 0.992 59 E CA -0.259 56.024 56.400 -0.196 0.000 0.803 59 E CB 1.315 30.842 29.700 -0.289 0.000 1.090 59 E HN 0.379 nan 8.360 nan 0.000 0.396 60 E N 2.517 122.613 120.200 -0.174 0.000 2.145 60 E HA 0.422 4.772 4.350 -0.000 0.000 0.262 60 E C -1.256 175.269 176.600 -0.125 0.000 0.883 60 E CA -0.605 55.723 56.400 -0.120 0.000 0.748 60 E CB 1.083 30.733 29.700 -0.084 0.000 1.140 60 E HN 0.578 nan 8.360 nan 0.000 0.417 61 A N 3.034 125.805 122.820 -0.081 0.000 2.286 61 A HA 0.678 4.998 4.320 -0.000 0.000 0.286 61 A C -0.238 177.353 177.584 0.011 0.000 1.097 61 A CA -0.198 51.837 52.037 -0.002 0.000 0.821 61 A CB 1.123 20.183 19.000 0.099 0.000 1.076 61 A HN 0.646 nan 8.150 nan 0.000 0.490 62 A N 1.788 124.629 122.820 0.034 0.000 2.478 62 A HA 0.555 4.875 4.320 -0.000 0.000 0.327 62 A C 0.576 178.160 177.584 -0.001 0.000 1.431 62 A CA 0.049 52.091 52.037 0.008 0.000 1.014 62 A CB -0.878 18.125 19.000 0.005 0.000 1.143 62 A HN 1.246 nan 8.150 nan 0.000 0.532 63 T N 0.559 115.110 114.554 -0.005 0.000 2.832 63 T HA 0.609 4.958 4.350 -0.000 0.000 0.296 63 T C -0.195 174.494 174.700 -0.018 0.000 0.968 63 T CA -0.332 61.762 62.100 -0.011 0.000 1.107 63 T CB 0.712 69.577 68.868 -0.005 0.000 0.916 63 T HN 0.714 nan 8.240 nan 0.000 0.517 64 I N 1.691 122.246 120.570 -0.024 0.000 2.649 64 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 64 I C -1.573 174.535 176.117 -0.014 0.000 1.222 64 I CA -0.806 60.481 61.300 -0.021 0.000 1.046 64 I CB 1.978 39.961 38.000 -0.028 0.000 1.272 64 I HN 0.594 nan 8.210 nan 0.000 0.425 65 D N 5.295 125.693 120.400 -0.003 0.000 2.313 65 D HA 0.180 4.819 4.640 -0.000 0.000 0.247 65 D C 1.289 177.599 176.300 0.016 0.000 1.094 65 D CA -0.175 53.829 54.000 0.007 0.000 0.925 65 D CB 2.116 42.921 40.800 0.008 0.000 1.188 65 D HN 0.416 nan 8.370 nan 0.000 0.430 66 V N 0.969 120.901 119.914 0.030 0.000 2.913 66 V HA -0.131 3.988 4.120 -0.000 0.000 0.260 66 V C 2.048 178.163 176.094 0.035 0.000 1.098 66 V CA 1.263 63.589 62.300 0.043 0.000 1.121 66 V CB -0.591 31.267 31.823 0.059 0.000 0.714 66 V HN 0.504 nan 8.190 nan 0.000 0.487 67 R N 0.685 121.200 120.500 0.025 0.000 2.090 67 R HA -0.145 4.195 4.340 -0.000 0.000 0.228 67 R C 2.369 178.678 176.300 0.015 0.000 1.110 67 R CA 1.758 57.870 56.100 0.021 0.000 0.973 67 R CB -0.256 30.053 30.300 0.015 0.000 0.869 67 R HN 0.714 nan 8.270 nan 0.000 0.440 68 E N 0.434 120.639 120.200 0.008 0.000 2.107 68 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 68 E C 1.956 178.551 176.600 -0.008 0.000 0.982 68 E CA 1.052 57.451 56.400 -0.001 0.000 0.809 68 E CB 0.021 29.718 29.700 -0.005 0.000 0.756 68 E HN 0.435 nan 8.360 nan 0.000 0.459 69 I N 0.708 121.278 120.570 -0.001 0.000 2.315 69 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 69 I C 1.959 178.064 176.117 -0.020 0.000 1.117 69 I CA 1.130 62.424 61.300 -0.009 0.000 1.404 69 I CB -0.170 37.839 38.000 0.014 0.000 1.071 69 I HN 0.056 nan 8.210 nan 0.000 0.419 70 D N 0.745 121.154 120.400 0.016 0.000 2.162 70 D HA -0.139 4.501 4.640 -0.000 0.000 0.203 70 D C 2.133 178.459 176.300 0.044 0.000 0.967 70 D CA 0.932 54.965 54.000 0.056 0.000 0.840 70 D CB 0.146 41.004 40.800 0.098 0.000 0.972 70 D HN 0.236 nan 8.370 nan 0.000 0.482 71 E N -0.169 120.043 120.200 0.019 0.000 2.153 71 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 71 E C 0.009 176.592 176.600 -0.028 0.000 0.988 71 E CA 0.614 57.020 56.400 0.009 0.000 0.811 71 E CB 0.112 29.814 29.700 0.003 0.000 0.746 71 E HN 0.260 nan 8.360 nan 0.000 0.466 72 N N 0.661 119.328 118.700 -0.055 0.000 3.112 72 N HA 0.043 4.782 4.740 -0.000 0.000 0.270 72 N C 0.438 175.852 175.510 -0.160 0.000 1.385 72 N CA 0.106 53.104 53.050 -0.087 0.000 0.986 72 N CB 1.589 40.039 38.487 -0.062 0.000 1.261 72 N HN 0.010 nan 8.380 nan 0.000 0.495 73 V N -2.124 117.640 119.914 -0.249 0.000 3.151 73 V HA 0.034 4.153 4.120 -0.000 0.000 0.241 73 V C 2.180 177.997 176.094 -0.461 0.000 1.173 73 V CA 0.765 62.781 62.300 -0.474 0.000 1.154 73 V CB -0.555 30.805 31.823 -0.771 0.000 0.898 73 V HN 0.356 nan 8.190 nan 0.000 0.473 74 T N -0.002 114.367 114.554 -0.308 0.000 2.904 74 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 74 T C 1.849 176.476 174.700 -0.122 0.000 1.059 74 T CA 1.707 63.695 62.100 -0.186 0.000 1.137 74 T CB -0.570 68.235 68.868 -0.105 0.000 0.879 74 T HN 0.457 nan 8.240 nan 0.000 0.467 75 L N -0.297 120.856 121.223 -0.117 0.000 2.341 75 L HA 0.350 4.690 4.340 -0.000 0.000 0.214 75 L C 1.153 177.975 176.870 -0.080 0.000 1.115 75 L CA 0.463 55.257 54.840 -0.078 0.000 0.820 75 L CB -0.290 41.731 42.059 -0.063 0.000 0.944 75 L HN 0.209 nan 8.230 nan 0.000 0.452 76 L N 0.865 122.017 121.223 -0.119 0.000 2.701 76 L HA 0.326 4.666 4.340 -0.000 0.000 0.237 76 L C 1.030 177.840 176.870 -0.099 0.000 1.204 76 L CA -0.301 54.478 54.840 -0.102 0.000 1.109 76 L CB 0.730 42.722 42.059 -0.112 0.000 1.409 76 L HN 0.028 nan 8.230 nan 0.000 0.428 77 A N 0.492 123.279 122.820 -0.054 0.000 2.345 77 A HA 0.373 4.693 4.320 -0.000 0.000 0.225 77 A C 1.874 179.467 177.584 0.015 0.000 1.243 77 A CA 0.667 52.700 52.037 -0.006 0.000 0.875 77 A CB 0.126 19.130 19.000 0.007 0.000 0.929 77 A HN 0.556 nan 8.150 nan 0.000 0.502 78 A N -0.228 122.593 122.820 0.001 0.000 2.218 78 A HA 0.285 4.605 4.320 -0.000 0.000 0.209 78 A C 0.090 177.684 177.584 0.016 0.000 1.168 78 A CA 0.349 52.390 52.037 0.007 0.000 0.804 78 A CB -0.118 18.881 19.000 -0.001 0.000 0.834 78 A HN 0.437 nan 8.150 nan 0.000 0.482 79 D N -0.601 119.812 120.400 0.022 0.000 2.384 79 D HA 0.436 5.076 4.640 -0.000 0.000 0.250 79 D C -0.852 175.489 176.300 0.069 0.000 1.029 79 D CA -0.539 53.483 54.000 0.036 0.000 0.990 79 D CB 0.476 41.292 40.800 0.028 0.000 1.175 79 D HN 0.092 nan 8.370 nan 0.000 0.532 80 D N -0.534 119.910 120.400 0.073 0.000 2.488 80 D HA 0.210 4.850 4.640 -0.000 0.000 0.238 80 D C -0.833 175.550 176.300 0.138 0.000 1.138 80 D CA 0.454 54.503 54.000 0.082 0.000 0.873 80 D CB 0.599 41.434 40.800 0.059 0.000 1.183 80 D HN -0.102 nan 8.370 nan 0.000 0.458 81 V N 3.019 122.991 119.914 0.096 0.000 2.326 81 V HA 0.570 4.690 4.120 -0.000 0.000 0.281 81 V C 0.642 176.698 176.094 -0.063 0.000 1.015 81 V CA -0.495 61.834 62.300 0.047 0.000 0.823 81 V CB 0.802 32.656 31.823 0.052 0.000 1.009 81 V HN 0.706 nan 8.190 nan 0.000 0.436 82 A N 4.961 127.710 122.820 -0.119 0.000 3.516 82 A HA 0.661 4.981 4.320 -0.000 0.000 0.164 82 A C 0.617 178.102 177.584 -0.164 0.000 1.887 82 A CA -0.297 51.677 52.037 -0.106 0.000 0.978 82 A CB 0.135 19.098 19.000 -0.062 0.000 1.863 82 A HN 0.823 nan 8.150 nan 0.000 0.697 90 R N 3.046 123.656 120.500 0.182 0.000 2.196 90 R HA 0.753 5.092 4.340 -0.000 0.000 0.340 90 R C -1.843 174.526 176.300 0.115 0.000 1.043 90 R CA -0.383 55.786 56.100 0.115 0.000 0.883 90 R CB 1.411 31.750 30.300 0.066 0.000 1.078 90 R HN 0.525 nan 8.270 nan 0.000 0.462 91 V N 4.518 124.493 119.914 0.102 0.000 2.623 91 V HA 0.204 4.324 4.120 -0.000 0.000 0.304 91 V C -1.379 174.757 176.094 0.070 0.000 1.054 91 V CA -0.865 61.480 62.300 0.075 0.000 0.882 91 V CB 2.054 33.910 31.823 0.056 0.000 1.002 91 V HN 0.772 nan 8.190 nan 0.000 0.424 92 D N 4.700 125.131 120.400 0.052 0.000 2.365 92 D HA 0.236 4.876 4.640 -0.000 0.000 0.237 92 D C 1.021 177.338 176.300 0.029 0.000 1.190 92 D CA 0.042 54.070 54.000 0.046 0.000 0.867 92 D CB 1.797 42.618 40.800 0.035 0.000 1.050 92 D HN 0.330 nan 8.370 nan 0.000 0.491 93 V N 5.209 125.139 119.914 0.027 0.000 2.594 93 V HA -0.215 3.905 4.120 -0.000 0.000 0.253 93 V C 2.361 178.445 176.094 -0.017 0.000 1.069 93 V CA 1.437 63.735 62.300 -0.003 0.000 1.082 93 V CB -0.550 31.252 31.823 -0.034 0.000 0.680 93 V HN 0.550 nan 8.190 nan 0.000 0.469 94 R N 0.316 120.810 120.500 -0.011 0.000 2.152 94 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 94 R C 1.383 177.680 176.300 -0.004 0.000 1.117 94 R CA 1.395 57.490 56.100 -0.009 0.000 0.981 94 R CB -0.217 30.082 30.300 -0.001 0.000 0.870 94 R HN 0.575 nan 8.270 nan 0.000 0.451 95 D N -0.304 120.096 120.400 0.000 0.000 2.363 95 D HA 0.045 4.685 4.640 -0.000 0.000 0.214 95 D C 1.050 177.348 176.300 -0.005 0.000 1.093 95 D CA 0.317 54.317 54.000 -0.000 0.000 0.837 95 D CB 0.942 41.745 40.800 0.005 0.000 0.948 95 D HN 0.047 nan 8.370 nan 0.000 0.507 96 V N 0.084 119.993 119.914 -0.008 0.000 2.806 96 V HA 0.012 4.132 4.120 -0.000 0.000 0.239 96 V C 1.072 177.157 176.094 -0.015 0.000 1.113 96 V CA 0.296 62.588 62.300 -0.013 0.000 1.137 96 V CB 0.641 32.456 31.823 -0.014 0.000 0.865 96 V HN -0.097 nan 8.190 nan 0.000 0.482 97 V N 1.773 121.677 119.914 -0.016 0.000 2.637 97 V HA 0.121 4.241 4.120 -0.000 0.000 0.296 97 V C 0.297 176.384 176.094 -0.013 0.000 1.046 97 V CA -0.210 62.080 62.300 -0.016 0.000 1.066 97 V CB 0.359 32.171 31.823 -0.019 0.000 0.968 97 V HN 0.462 nan 8.190 nan 0.000 0.483 98 E N 2.454 122.647 120.200 -0.012 0.000 2.318 98 E HA 0.372 4.722 4.350 -0.000 0.000 0.265 98 E C 0.106 176.700 176.600 -0.011 0.000 1.069 98 E CA -0.380 56.013 56.400 -0.011 0.000 0.893 98 E CB 0.468 30.161 29.700 -0.011 0.000 1.076 98 E HN 0.787 nan 8.360 nan 0.000 0.414 99 E N -0.663 119.531 120.200 -0.010 0.000 2.694 99 E HA -0.272 4.078 4.350 -0.000 0.000 0.272 99 E C 0.116 176.710 176.600 -0.010 0.000 1.040 99 E CA 0.509 56.902 56.400 -0.011 0.000 0.809 99 E CB -1.627 28.065 29.700 -0.013 0.000 1.389 99 E HN 0.529 nan 8.360 nan 0.000 0.413 100 A N -0.110 122.705 122.820 -0.008 0.000 2.238 100 A HA -0.064 4.256 4.320 -0.000 0.000 0.208 100 A C 1.513 179.095 177.584 -0.003 0.000 1.177 100 A CA 0.890 52.924 52.037 -0.005 0.000 0.804 100 A CB 0.172 19.170 19.000 -0.004 0.000 0.823 100 A HN 0.295 nan 8.150 nan 0.000 0.482 101 D N 0.687 121.084 120.400 -0.006 0.000 2.290 101 D HA -0.088 4.552 4.640 -0.000 0.000 0.224 101 D C 0.334 176.628 176.300 -0.010 0.000 0.967 101 D CA 1.120 55.116 54.000 -0.006 0.000 0.893 101 D CB -0.361 40.435 40.800 -0.006 0.000 1.037 101 D HN 0.635 nan 8.370 nan 0.000 0.477 102 D N 1.036 121.428 120.400 -0.014 0.000 2.352 102 D HA 0.233 4.873 4.640 -0.000 0.000 0.236 102 D C 0.198 176.481 176.300 -0.028 0.000 1.148 102 D CA -0.082 53.906 54.000 -0.020 0.000 0.844 102 D CB 0.383 41.172 40.800 -0.019 0.000 0.933 102 D HN -0.045 nan 8.370 nan 0.000 0.507 103 A N 0.268 123.073 122.820 -0.025 0.000 2.340 103 A HA 0.334 4.654 4.320 -0.000 0.000 0.331 103 A C 0.304 177.863 177.584 -0.043 0.000 1.140 103 A CA -0.631 51.385 52.037 -0.035 0.000 0.801 103 A CB 1.723 20.712 19.000 -0.018 0.000 1.234 103 A HN -0.160 nan 8.150 nan 0.000 0.469 104 D N -0.668 119.674 120.400 -0.097 0.000 2.077 104 D HA 0.056 4.696 4.640 -0.000 0.000 0.196 104 D C -0.032 176.245 176.300 -0.038 0.000 0.986 104 D CA 2.768 56.678 54.000 -0.149 0.000 0.829 104 D CB -0.020 40.574 40.800 -0.343 0.000 0.983 104 D HN 0.608 nan 8.370 nan 0.000 0.453 105 Y N -2.723 117.558 120.300 -0.031 0.000 2.597 105 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 105 Y C -1.214 174.651 175.900 -0.059 0.000 1.097 105 Y CA -2.065 56.011 58.100 -0.040 0.000 1.037 105 Y CB 0.604 39.042 38.460 -0.036 0.000 1.305 105 Y HN -0.356 nan 8.280 nan 0.000 0.463 106 V N 2.766 122.759 119.914 0.131 0.000 2.368 106 V HA 0.352 4.471 4.120 -0.000 0.000 0.266 106 V C -0.067 175.952 176.094 -0.124 0.000 1.045 106 V CA -0.657 61.643 62.300 -0.001 0.000 0.899 106 V CB 0.495 32.288 31.823 -0.050 0.000 1.006 106 V HN 0.732 nan 8.190 nan 0.000 0.470 107 K N 4.165 124.512 120.400 -0.088 0.000 2.235 107 K HA 0.626 4.946 4.320 -0.000 0.000 0.266 107 K C -1.092 175.392 176.600 -0.194 0.000 0.980 107 K CA -0.575 55.603 56.287 -0.182 0.000 0.849 107 K CB 1.813 34.277 32.500 -0.059 0.000 1.098 107 K HN 0.478 nan 8.250 nan 0.000 0.445 108 V N 6.320 126.038 119.914 -0.327 0.000 2.364 108 V HA 0.270 4.389 4.120 -0.000 0.000 0.272 108 V C 0.080 176.128 176.094 -0.077 0.000 1.036 108 V CA -0.725 61.445 62.300 -0.218 0.000 0.880 108 V CB 0.822 32.455 31.823 -0.316 0.000 0.991 108 V HN 0.704 nan 8.190 nan 0.000 0.460 109 L N 3.774 124.981 121.223 -0.026 0.000 2.357 109 L HA 0.623 4.963 4.340 -0.000 0.000 0.273 109 L C 1.012 177.902 176.870 0.033 0.000 1.080 109 L CA -0.319 54.526 54.840 0.009 0.000 0.803 109 L CB 1.296 43.357 42.059 0.004 0.000 1.174 109 L HN 0.744 nan 8.230 nan 0.000 0.443 110 G N 1.831 110.656 108.800 0.043 0.000 3.444 110 G HA2 0.568 4.528 3.960 -0.000 0.000 0.315 110 G HA3 0.568 4.528 3.960 -0.000 0.000 0.315 110 G C -0.427 174.492 174.900 0.032 0.000 1.079 110 G CA -0.099 45.029 45.100 0.046 0.000 1.500 110 G HN 0.651 nan 8.290 nan 0.000 0.518 111 A N 1.187 124.022 122.820 0.026 0.000 2.359 111 A HA 0.998 5.318 4.320 -0.000 0.000 0.303 111 A C 0.508 178.103 177.584 0.018 0.000 1.066 111 A CA 0.123 52.171 52.037 0.019 0.000 0.730 111 A CB 1.289 20.297 19.000 0.014 0.000 1.211 111 A HN 2.151 nan 8.150 nan 0.000 0.439 112 G N 1.164 109.973 108.800 0.016 0.000 2.384 112 G HA2 0.132 4.092 3.960 -0.000 0.000 0.204 112 G HA3 0.132 4.092 3.960 -0.000 0.000 0.204 112 G C -0.773 174.136 174.900 0.014 0.000 1.237 112 G CA -0.385 44.723 45.100 0.014 0.000 1.060 112 G HN 0.959 nan 8.290 nan 0.000 0.514 113 Q N -1.430 118.378 119.800 0.013 0.000 2.351 113 Q HA 0.684 5.024 4.340 -0.000 0.000 0.273 113 Q C -0.755 175.254 176.000 0.015 0.000 1.077 113 Q CA -0.933 54.875 55.803 0.009 0.000 0.843 113 Q CB 2.829 31.566 28.738 -0.002 0.000 1.367 113 Q HN 0.680 nan 8.270 nan 0.000 0.449 114 V N 2.068 121.989 119.914 0.011 0.000 2.385 114 V HA 0.297 4.417 4.120 -0.000 0.000 0.277 114 V C 0.165 176.247 176.094 -0.019 0.000 1.012 114 V CA -0.512 61.802 62.300 0.023 0.000 0.832 114 V CB 0.942 32.792 31.823 0.044 0.000 1.028 114 V HN 0.719 nan 8.190 nan 0.000 0.436 115 R N 1.149 121.598 120.500 -0.086 0.000 2.310 115 R HA 0.234 4.574 4.340 -0.000 0.000 0.202 115 R C 0.327 176.373 176.300 -0.424 0.000 0.933 115 R CA 0.344 56.297 56.100 -0.246 0.000 1.054 115 R CB 0.155 30.263 30.300 -0.319 0.000 0.985 115 R HN 0.658 nan 8.270 nan 0.000 0.489 116 H N 0.358 119.470 119.070 0.070 0.000 2.864 116 H HA 0.177 4.733 4.556 -0.000 0.000 0.354 116 H C -0.437 174.961 175.328 0.117 0.000 1.208 116 H CA -0.931 55.190 56.048 0.120 0.000 1.191 116 H CB 1.324 31.193 29.762 0.177 0.000 1.889 116 H HN 0.098 nan 8.280 nan 0.000 0.574 117 E N 1.631 122.010 120.200 0.298 0.000 2.146 117 E HA 0.524 4.874 4.350 -0.000 0.000 0.282 117 E C -0.926 175.812 176.600 0.230 0.000 0.989 117 E CA -0.494 56.012 56.400 0.177 0.000 0.799 117 E CB 1.031 30.784 29.700 0.088 0.000 1.088 117 E HN 0.265 nan 8.360 nan 0.000 0.397 118 L N 2.637 123.960 121.223 0.166 0.000 2.381 118 L HA 0.421 4.761 4.340 -0.000 0.000 0.268 118 L C -0.520 176.411 176.870 0.102 0.000 0.997 118 L CA -0.944 53.996 54.840 0.167 0.000 0.818 118 L CB 2.559 44.709 42.059 0.153 0.000 1.310 118 L HN 0.565 nan 8.230 nan 0.000 0.416 119 T N 3.815 118.431 114.554 0.104 0.000 2.947 119 T HA 0.494 4.843 4.350 -0.000 0.000 0.337 119 T C -0.151 174.603 174.700 0.089 0.000 1.139 119 T CA -0.359 61.780 62.100 0.065 0.000 0.992 119 T CB 0.135 69.032 68.868 0.049 0.000 1.043 119 T HN 0.245 nan 8.240 nan 0.000 0.498 120 L N 3.978 125.261 121.223 0.101 0.000 2.292 120 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 120 L C -0.070 176.960 176.870 0.265 0.000 1.065 120 L CA -0.681 54.277 54.840 0.197 0.000 0.806 120 L CB 0.994 43.247 42.059 0.323 0.000 1.175 120 L HN 0.492 nan 8.230 nan 0.000 0.431 121 I N 3.446 124.159 120.570 0.239 0.000 2.420 121 I HA 0.639 4.809 4.170 -0.000 0.000 0.282 121 I C -0.102 176.115 176.117 0.167 0.000 1.019 121 I CA -0.067 61.366 61.300 0.222 0.000 1.130 121 I CB 1.559 39.627 38.000 0.114 0.000 1.262 121 I HN 0.736 nan 8.210 nan 0.000 0.454 122 A N 4.589 127.521 122.820 0.186 0.000 2.588 122 A HA 0.466 4.786 4.320 -0.000 0.000 0.290 122 A C -0.107 177.416 177.584 -0.102 0.000 1.136 122 A CA -0.569 51.400 52.037 -0.113 0.000 0.681 122 A CB 1.315 20.028 19.000 -0.479 0.000 1.282 122 A HN 0.572 nan 8.150 nan 0.000 0.421 123 D N -0.073 120.211 120.400 -0.193 0.000 2.091 123 D HA 0.010 4.650 4.640 -0.000 0.000 0.199 123 D C -0.389 175.757 176.300 -0.257 0.000 0.980 123 D CA 1.690 55.587 54.000 -0.173 0.000 0.831 123 D CB 0.270 40.973 40.800 -0.161 0.000 0.987 123 D HN 0.525 nan 8.370 nan 0.000 0.460 124 D N -1.547 118.595 120.400 -0.431 0.000 2.738 124 D HA 0.366 5.006 4.640 -0.000 0.000 0.237 124 D C -1.441 174.588 176.300 -0.452 0.000 1.123 124 D CA -0.559 53.227 54.000 -0.357 0.000 0.856 124 D CB 1.338 41.847 40.800 -0.485 0.000 1.552 124 D HN -0.258 nan 8.370 nan 0.000 0.480 125 F N 0.564 120.460 119.950 -0.090 0.000 2.577 125 F HA 0.463 4.990 4.527 -0.000 0.000 0.318 125 F C 0.853 176.629 175.800 -0.039 0.000 1.065 125 F CA -0.722 57.248 58.000 -0.050 0.000 0.929 125 F CB 1.971 40.949 39.000 -0.036 0.000 1.237 125 F HN 0.225 nan 8.300 nan 0.000 0.468 126 S N -0.358 115.446 115.700 0.174 0.000 2.730 126 S HA 0.283 4.752 4.470 -0.000 0.000 0.284 126 S C 0.810 175.467 174.600 0.096 0.000 1.153 126 S CA -0.595 57.664 58.200 0.097 0.000 0.995 126 S CB 1.485 64.723 63.200 0.064 0.000 1.058 126 S HN 0.825 nan 8.310 nan 0.000 0.552 127 E N 0.500 120.734 120.200 0.058 0.000 2.152 127 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 127 E C 1.806 178.428 176.600 0.037 0.000 0.983 127 E CA 0.967 57.390 56.400 0.039 0.000 0.818 127 E CB -0.784 28.931 29.700 0.026 0.000 0.758 127 E HN 0.890 nan 8.360 nan 0.000 0.467 128 G N 0.344 109.170 108.800 0.044 0.000 2.464 128 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 128 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 128 G C 1.557 176.489 174.900 0.054 0.000 1.138 128 G CA 0.570 45.694 45.100 0.040 0.000 0.793 128 G HN 0.343 nan 8.290 nan 0.000 0.539 129 A N 0.947 123.819 122.820 0.087 0.000 1.898 129 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 129 A C 2.412 180.054 177.584 0.097 0.000 1.181 129 A CA 1.339 53.453 52.037 0.128 0.000 0.620 129 A CB -0.294 18.849 19.000 0.238 0.000 0.819 129 A HN 0.322 nan 8.150 nan 0.000 0.442 130 R N -0.335 120.199 120.500 0.056 0.000 2.061 130 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 130 R C 2.130 178.420 176.300 -0.016 0.000 1.140 130 R CA 1.562 57.645 56.100 -0.028 0.000 0.940 130 R CB -0.423 29.843 30.300 -0.055 0.000 0.839 130 R HN 0.632 nan 8.270 nan 0.000 0.429 131 E N 0.613 120.813 120.200 0.000 0.000 2.171 131 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 131 E C 1.728 178.331 176.600 0.005 0.000 0.997 131 E CA 1.232 57.632 56.400 0.000 0.000 0.810 131 E CB 0.046 29.749 29.700 0.006 0.000 0.738 131 E HN 0.290 nan 8.360 nan 0.000 0.467 132 K N -0.065 120.345 120.400 0.016 0.000 2.365 132 K HA 0.011 4.331 4.320 -0.000 0.000 0.197 132 K C 1.753 178.367 176.600 0.023 0.000 1.042 132 K CA 0.336 56.636 56.287 0.021 0.000 0.987 132 K CB 0.609 33.127 32.500 0.030 0.000 0.779 132 K HN -0.024 nan 8.250 nan 0.000 0.484 133 V N 0.440 120.366 119.914 0.019 0.000 2.922 133 V HA -0.040 4.080 4.120 -0.000 0.000 0.242 133 V C 1.717 177.811 176.094 -0.000 0.000 1.094 133 V CA 0.986 63.297 62.300 0.019 0.000 1.106 133 V CB 0.148 31.983 31.823 0.021 0.000 0.799 133 V HN 0.193 nan 8.190 nan 0.000 0.474 134 E N 0.793 120.983 120.200 -0.017 0.000 2.107 134 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 134 E C 2.105 178.697 176.600 -0.012 0.000 0.982 134 E CA 1.106 57.492 56.400 -0.024 0.000 0.809 134 E CB -0.216 29.463 29.700 -0.035 0.000 0.756 134 E HN 0.588 nan 8.360 nan 0.000 0.459 135 G N -0.458 108.338 108.800 -0.006 0.000 2.985 135 G HA2 0.125 4.085 3.960 -0.000 0.000 0.209 135 G HA3 0.125 4.085 3.960 -0.000 0.000 0.209 135 G C 0.724 175.624 174.900 -0.000 0.000 1.165 135 G CA 0.427 45.525 45.100 -0.004 0.000 0.776 135 G HN 0.213 nan 8.290 nan 0.000 0.541 136 A N -0.299 122.524 122.820 0.005 0.000 2.643 136 A HA 0.591 4.911 4.320 -0.000 0.000 0.295 136 A C 1.179 178.775 177.584 0.019 0.000 1.065 136 A CA 0.476 52.519 52.037 0.010 0.000 0.986 136 A CB -0.311 18.699 19.000 0.016 0.000 1.212 136 A HN 1.447 nan 8.150 nan 0.000 0.516 137 G N -0.754 108.051 108.800 0.010 0.000 2.417 137 G HA2 0.327 4.287 3.960 -0.000 0.000 0.291 137 G HA3 0.327 4.287 3.960 -0.000 0.000 0.291 137 G C 0.454 175.361 174.900 0.013 0.000 1.094 137 G CA 0.290 45.396 45.100 0.009 0.000 1.146 137 G HN 1.985 nan 8.290 nan 0.000 0.519 138 G N -1.212 107.590 108.800 0.003 0.000 2.550 138 G HA2 0.963 4.923 3.960 -0.000 0.000 0.293 138 G HA3 0.963 4.923 3.960 -0.000 0.000 0.293 138 G C -0.369 174.517 174.900 -0.023 0.000 1.402 138 G CA 0.584 45.685 45.100 0.001 0.000 0.784 138 G HN 1.755 nan 8.290 nan 0.000 0.482 139 S N -1.598 114.084 115.700 -0.030 0.000 2.568 139 S HA 0.788 5.258 4.470 -0.000 0.000 0.302 139 S C -1.045 173.491 174.600 -0.107 0.000 1.082 139 S CA -0.888 57.273 58.200 -0.065 0.000 1.009 139 S CB 2.159 65.329 63.200 -0.050 0.000 1.069 139 S HN 0.981 nan 8.310 nan 0.000 0.500 140 V N 1.859 121.652 119.914 -0.201 0.000 2.349 140 V HA 0.412 4.532 4.120 -0.000 0.000 0.284 140 V C -0.757 175.133 176.094 -0.341 0.000 1.014 140 V CA -0.411 61.642 62.300 -0.412 0.000 0.826 140 V CB 1.111 32.514 31.823 -0.699 0.000 1.009 140 V HN 0.980 nan 8.190 nan 0.000 0.431 141 E N 3.989 124.075 120.200 -0.189 0.000 2.151 141 E HA 0.478 4.828 4.350 -0.000 0.000 0.275 141 E C -0.849 175.783 176.600 0.053 0.000 0.936 141 E CA -0.725 55.637 56.400 -0.064 0.000 0.777 141 E CB 2.447 32.142 29.700 -0.008 0.000 1.108 141 E HN 0.424 nan 8.360 nan 0.000 0.401 142 L N 2.294 123.553 121.223 0.061 0.000 2.418 142 L HA 0.267 4.607 4.340 -0.000 0.000 0.265 142 L C 0.058 176.990 176.870 0.104 0.000 1.143 142 L CA 0.330 55.266 54.840 0.160 0.000 0.809 142 L CB 1.347 43.467 42.059 0.101 0.000 1.124 142 L HN 0.486 nan 8.230 nan 0.000 0.456 143 T N 1.261 115.873 114.554 0.097 0.000 2.874 143 T HA 0.139 4.489 4.350 -0.000 0.000 0.281 143 T C 0.496 175.218 174.700 0.036 0.000 0.994 143 T CA -0.238 61.894 62.100 0.054 0.000 1.015 143 T CB 0.708 69.600 68.868 0.038 0.000 1.028 143 T HN 0.616 nan 8.240 nan 0.000 0.523 144 D N 0.260 120.678 120.400 0.029 0.000 2.310 144 D HA -0.022 4.618 4.640 -0.000 0.000 0.212 144 D C 1.675 177.989 176.300 0.024 0.000 0.965 144 D CA 0.379 54.394 54.000 0.024 0.000 0.879 144 D CB -0.015 40.798 40.800 0.022 0.000 0.921 144 D HN 0.236 nan 8.370 nan 0.000 0.510 145 L N -0.379 120.860 121.223 0.026 0.000 2.416 145 L HA 0.244 4.584 4.340 -0.000 0.000 0.216 145 L C 2.028 178.909 176.870 0.019 0.000 1.098 145 L CA 0.535 55.395 54.840 0.032 0.000 0.840 145 L CB 0.142 42.227 42.059 0.043 0.000 0.981 145 L HN 0.054 nan 8.230 nan 0.000 0.462 146 G N -1.289 107.510 108.800 -0.002 0.000 2.956 146 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.207 146 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.207 146 G C 1.049 175.942 174.900 -0.011 0.000 1.162 146 G CA -0.072 45.006 45.100 -0.037 0.000 0.796 146 G HN 0.421 nan 8.290 nan 0.000 0.527 147 E N 0.158 120.363 120.200 0.008 0.000 2.516 147 E HA -0.021 4.329 4.350 -0.000 0.000 0.199 147 E C 0.854 177.463 176.600 0.016 0.000 1.069 147 E CA 0.050 56.458 56.400 0.013 0.000 0.876 147 E CB 0.159 29.869 29.700 0.017 0.000 0.843 147 E HN 0.495 nan 8.360 nan 0.000 0.530 148 E N 1.169 121.379 120.200 0.018 0.000 2.422 148 E HA 0.076 4.426 4.350 -0.000 0.000 0.267 148 E C -0.145 176.469 176.600 0.024 0.000 1.466 148 E CA -0.053 56.365 56.400 0.031 0.000 1.767 148 E CB 0.175 29.911 29.700 0.059 0.000 1.471 148 E HN -0.024 nan 8.360 nan 0.000 0.446 149 R N 1.512 122.020 120.500 0.013 0.000 2.835 149 R HA 0.237 4.576 4.340 -0.000 0.000 0.290 149 R C -0.591 175.717 176.300 0.014 0.000 1.410 149 R CA 0.004 56.110 56.100 0.011 0.000 1.590 149 R CB 0.639 30.939 30.300 0.001 0.000 1.288 149 R HN 0.201 nan 8.270 nan 0.000 0.637 150 Q N 0.000 119.810 119.800 0.017 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 150 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481