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 2otj_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 0.000 174.695 174.700 -0.008 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 2 S N 2.046 117.742 115.700 -0.008 0.000 2.681 2 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 2 S C 1.437 176.029 174.600 -0.014 0.000 1.209 2 S CA -0.810 57.385 58.200 -0.008 0.000 0.988 2 S CB 1.587 64.785 63.200 -0.003 0.000 1.006 2 S HN 0.781 nan 8.310 nan 0.000 0.558 3 K N 0.756 121.148 120.400 -0.013 0.000 2.026 3 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 3 K C 2.071 178.653 176.600 -0.031 0.000 1.048 3 K CA 1.237 57.511 56.287 -0.021 0.000 0.929 3 K CB -0.311 32.182 32.500 -0.013 0.000 0.713 3 K HN 0.611 nan 8.250 nan 0.000 0.439 4 K N 0.653 121.045 120.400 -0.013 0.000 2.044 4 K HA -0.214 4.105 4.320 -0.000 0.000 0.210 4 K C 2.125 178.712 176.600 -0.023 0.000 1.049 4 K CA 1.720 58.004 56.287 -0.005 0.000 0.927 4 K CB -0.130 32.383 32.500 0.020 0.000 0.713 4 K HN -0.062 nan 8.250 nan 0.000 0.443 5 K N 1.252 121.643 120.400 -0.015 0.000 2.281 5 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 5 K C 1.438 178.018 176.600 -0.034 0.000 1.046 5 K CA 1.390 57.668 56.287 -0.016 0.000 0.938 5 K CB 0.042 32.536 32.500 -0.009 0.000 0.737 5 K HN 0.066 nan 8.250 nan 0.000 0.458 6 R N -0.436 120.033 120.500 -0.053 0.000 2.317 6 R HA 0.092 4.432 4.340 -0.000 0.000 0.208 6 R C 1.182 177.411 176.300 -0.117 0.000 0.914 6 R CA 0.003 56.063 56.100 -0.066 0.000 1.060 6 R CB 0.313 30.582 30.300 -0.052 0.000 1.015 6 R HN 0.180 nan 8.270 nan 0.000 0.498 7 Q N 0.456 120.141 119.800 -0.191 0.000 2.311 7 Q HA 0.019 4.358 4.340 -0.000 0.000 0.203 7 Q C 0.365 176.159 176.000 -0.345 0.000 0.954 7 Q CA 0.692 56.239 55.803 -0.426 0.000 0.885 7 Q CB 0.142 28.364 28.738 -0.860 0.000 0.963 7 Q HN 0.051 nan 8.270 nan 0.000 0.471 8 R N 0.676 121.101 120.500 -0.126 0.000 2.446 8 R HA 0.170 4.510 4.340 -0.000 0.000 0.325 8 R C 0.915 177.205 176.300 -0.016 0.000 0.997 8 R CA 0.928 57.022 56.100 -0.010 0.000 1.010 8 R CB -0.289 30.020 30.300 0.016 0.000 0.946 8 R HN 0.466 nan 8.270 nan 0.000 0.422 9 G N 1.063 109.870 108.800 0.012 0.000 2.284 9 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.201 9 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.201 9 G C 0.808 175.710 174.900 0.003 0.000 0.998 9 G CA 0.259 45.362 45.100 0.006 0.000 0.651 9 G HN 0.556 nan 8.290 nan 0.000 0.489 10 S N 0.474 116.165 115.700 -0.014 0.000 2.522 10 S HA 0.173 4.643 4.470 -0.000 0.000 0.227 10 S C 1.630 176.263 174.600 0.055 0.000 0.986 10 S CA 1.509 59.705 58.200 -0.007 0.000 0.929 10 S CB 0.220 63.376 63.200 -0.075 0.000 0.769 10 S HN 1.548 nan 8.310 nan 0.000 0.529 11 R N 0.340 120.903 120.500 0.105 0.000 1.207 11 R HA -0.295 4.045 4.340 -0.000 0.000 0.017 11 R C 1.365 177.766 176.300 0.167 0.000 0.961 11 R CA 2.682 58.847 56.100 0.108 0.000 1.977 11 R CB -2.673 27.652 30.300 0.041 0.000 0.138 11 R HN 0.656 nan 8.270 nan 0.000 0.729 12 T N -1.618 113.018 114.554 0.137 0.000 3.148 12 T HA 0.091 4.441 4.350 -0.000 0.000 0.253 12 T C 0.520 175.349 174.700 0.215 0.000 1.134 12 T CA 0.871 63.058 62.100 0.146 0.000 1.051 12 T CB -0.487 68.443 68.868 0.103 0.000 0.959 12 T HN 0.633 nan 8.240 nan 0.000 0.525 13 H N 1.082 120.167 119.070 0.024 0.000 2.594 13 H HA -0.209 4.347 4.556 -0.000 0.000 0.316 13 H C 1.500 176.843 175.328 0.025 0.000 1.107 13 H CA 0.459 56.520 56.048 0.022 0.000 1.133 13 H CB -1.614 28.162 29.762 0.023 0.000 1.459 13 H HN 0.825 nan 8.280 nan 0.000 0.411 14 G N -1.140 107.709 108.800 0.081 0.000 2.155 14 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 14 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 14 G C 1.102 176.047 174.900 0.075 0.000 0.983 14 G CA 0.538 45.673 45.100 0.058 0.000 0.676 14 G HN 0.830 nan 8.290 nan 0.000 0.528 15 G N -0.571 108.287 108.800 0.096 0.000 3.042 15 G HA2 0.557 4.517 3.960 -0.000 0.000 0.212 15 G HA3 0.557 4.517 3.960 -0.000 0.000 0.212 15 G C 1.498 176.443 174.900 0.074 0.000 1.166 15 G CA 1.444 46.602 45.100 0.097 0.000 0.767 15 G HN 2.004 nan 8.290 nan 0.000 0.546 16 G N 0.058 108.894 108.800 0.060 0.000 2.498 16 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.245 16 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.245 16 G C 0.487 175.414 174.900 0.046 0.000 1.204 16 G CA 0.227 45.354 45.100 0.045 0.000 0.933 16 G HN 1.251 nan 8.290 nan 0.000 0.574 17 S N 0.722 116.440 115.700 0.029 0.000 2.558 17 S HA 0.207 4.677 4.470 -0.000 0.000 0.288 17 S C 1.724 176.352 174.600 0.046 0.000 1.318 17 S CA 0.933 59.159 58.200 0.044 0.000 1.056 17 S CB 0.365 63.568 63.200 0.006 0.000 0.853 17 S HN 1.697 nan 8.310 nan 0.000 0.505 18 H N 3.895 122.952 119.070 -0.022 0.000 2.567 18 H HA 0.125 4.681 4.556 -0.000 0.000 0.276 18 H C 0.804 176.102 175.328 -0.050 0.000 1.016 18 H CA 1.015 57.047 56.048 -0.027 0.000 1.186 18 H CB -0.070 29.682 29.762 -0.015 0.000 1.351 18 H HN 0.682 nan 8.280 nan 0.000 0.605 19 K N 0.197 120.333 120.400 -0.440 0.000 2.444 19 K HA 0.030 4.349 4.320 -0.000 0.000 0.193 19 K C 0.991 177.409 176.600 -0.303 0.000 1.024 19 K CA -0.087 55.937 56.287 -0.439 0.000 1.077 19 K CB 0.426 32.735 32.500 -0.318 0.000 0.833 19 K HN 0.247 nan 8.250 nan 0.000 0.517 20 N N 1.436 119.965 118.700 -0.285 0.000 2.178 20 N HA -0.033 4.707 4.740 -0.000 0.000 0.189 20 N C 0.358 175.523 175.510 -0.576 0.000 1.048 20 N CA 0.827 53.589 53.050 -0.479 0.000 0.855 20 N CB -0.045 38.226 38.487 -0.360 0.000 1.028 20 N HN -0.005 nan 8.380 nan 0.000 0.441 21 R N 1.958 122.322 120.500 -0.227 0.000 3.152 21 R HA 0.124 4.463 4.340 -0.000 0.000 0.209 21 R C 0.670 176.956 176.300 -0.023 0.000 1.649 21 R CA 0.251 56.343 56.100 -0.014 0.000 1.185 21 R CB 0.219 30.556 30.300 0.062 0.000 1.258 21 R HN 0.233 nan 8.270 nan 0.000 0.656 22 R N -0.212 120.269 120.500 -0.032 0.000 2.328 22 R HA 0.378 4.718 4.340 -0.000 0.000 0.114 22 R C 1.097 177.416 176.300 0.030 0.000 1.543 22 R CA -0.342 55.747 56.100 -0.019 0.000 1.352 22 R CB -0.108 30.156 30.300 -0.060 0.000 1.142 22 R HN 0.438 nan 8.270 nan 0.000 0.443 23 G N -0.581 108.236 108.800 0.028 0.000 2.630 23 G HA2 0.334 4.294 3.960 -0.000 0.000 0.223 23 G HA3 0.334 4.294 3.960 -0.000 0.000 0.223 23 G C 0.555 175.492 174.900 0.063 0.000 1.434 23 G CA 0.204 45.326 45.100 0.038 0.000 1.057 23 G HN 0.482 nan 8.290 nan 0.000 0.570 24 A N -0.908 121.940 122.820 0.047 0.000 2.178 24 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 24 A C 2.402 180.024 177.584 0.064 0.000 1.157 24 A CA 1.983 54.051 52.037 0.051 0.000 0.689 24 A CB -0.824 18.199 19.000 0.039 0.000 0.787 24 A HN 0.921 nan 8.150 nan 0.000 0.465 25 G N -1.291 107.546 108.800 0.062 0.000 2.408 25 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 25 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 25 G C 1.496 176.462 174.900 0.110 0.000 1.150 25 G CA 1.213 46.348 45.100 0.058 0.000 0.776 25 G HN 0.675 nan 8.290 nan 0.000 0.542 26 H N 0.942 120.013 119.070 0.002 0.000 2.456 26 H HA 0.117 4.673 4.556 -0.000 0.000 0.296 26 H C 2.478 177.818 175.328 0.020 0.000 1.079 26 H CA 0.972 57.023 56.048 0.004 0.000 1.322 26 H CB 0.034 29.795 29.762 -0.001 0.000 1.388 26 H HN 0.291 nan 8.280 nan 0.000 0.538 27 R N -1.103 119.422 120.500 0.042 0.000 2.276 27 R HA 0.143 4.483 4.340 -0.000 0.000 0.196 27 R C 0.964 177.298 176.300 0.057 0.000 0.961 27 R CA 0.577 56.668 56.100 -0.014 0.000 1.024 27 R CB 0.534 30.834 30.300 0.001 0.000 0.940 27 R HN 0.436 nan 8.270 nan 0.000 0.480 28 G N 0.754 109.610 108.800 0.094 0.000 2.137 28 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.237 28 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.237 28 G C 0.303 175.334 174.900 0.219 0.000 1.002 28 G CA -0.033 45.165 45.100 0.164 0.000 0.702 28 G HN 0.744 nan 8.290 nan 0.000 0.515 29 G N -1.729 107.142 108.800 0.120 0.000 2.539 29 G HA2 0.339 4.299 3.960 -0.000 0.000 0.686 29 G HA3 0.339 4.299 3.960 -0.000 0.000 0.686 29 G C -0.443 174.502 174.900 0.075 0.000 1.258 29 G CA 0.075 45.236 45.100 0.103 0.000 0.846 29 G HN 0.934 nan 8.290 nan 0.000 0.647 30 R N 0.734 121.266 120.500 0.054 0.000 2.537 30 R HA 0.524 4.864 4.340 -0.000 0.000 0.280 30 R C 1.695 178.017 176.300 0.038 0.000 1.058 30 R CA 2.331 58.455 56.100 0.039 0.000 1.057 30 R CB 0.525 30.843 30.300 0.031 0.000 0.973 30 R HN 2.464 nan 8.270 nan 0.000 0.438 31 G N 2.901 111.720 108.800 0.032 0.000 2.622 31 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.307 31 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.307 31 G C -0.065 174.861 174.900 0.044 0.000 1.226 31 G CA 0.444 45.563 45.100 0.032 0.000 0.997 31 G HN 0.675 nan 8.290 nan 0.000 0.551 32 D N 2.594 123.022 120.400 0.046 0.000 2.538 32 D HA 0.474 5.114 4.640 -0.000 0.000 0.234 32 D C 1.212 177.512 176.300 -0.000 0.000 1.191 32 D CA 0.779 54.816 54.000 0.062 0.000 0.828 32 D CB -0.314 40.540 40.800 0.089 0.000 0.981 32 D HN 0.811 nan 8.370 nan 0.000 0.490 33 A N -0.403 122.425 122.820 0.013 0.000 2.511 33 A HA 0.410 4.730 4.320 -0.000 0.000 0.242 33 A C 1.559 179.096 177.584 -0.079 0.000 1.069 33 A CA 0.673 52.716 52.037 0.012 0.000 0.763 33 A CB 0.156 19.202 19.000 0.077 0.000 1.001 33 A HN 0.388 nan 8.150 nan 0.000 0.498 34 G N 2.140 110.872 108.800 -0.113 0.000 2.153 34 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.252 34 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.252 34 G C 0.744 175.410 174.900 -0.390 0.000 0.994 34 G CA 0.908 45.802 45.100 -0.342 0.000 0.698 34 G HN 1.582 nan 8.290 nan 0.000 0.521 35 R N 0.642 120.920 120.500 -0.370 0.000 2.397 35 R HA 0.083 4.423 4.340 -0.000 0.000 0.213 35 R C 1.349 177.406 176.300 -0.405 0.000 1.102 35 R CA 1.960 57.644 56.100 -0.694 0.000 1.040 35 R CB -0.195 29.604 30.300 -0.834 0.000 0.844 35 R HN 0.474 nan 8.270 nan 0.000 0.478 36 D N -2.006 118.278 120.400 -0.194 0.000 2.539 36 D HA 0.142 4.781 4.640 -0.000 0.000 0.232 36 D C 0.368 176.641 176.300 -0.044 0.000 1.256 36 D CA -0.318 53.632 54.000 -0.083 0.000 0.810 36 D CB 0.346 41.096 40.800 -0.084 0.000 1.090 36 D HN 0.006 nan 8.370 nan 0.000 0.519 37 K N 0.437 120.824 120.400 -0.021 0.000 4.487 37 K HA 0.114 4.434 4.320 -0.000 0.000 0.281 37 K C 1.846 178.554 176.600 0.180 0.000 1.137 37 K CA 0.044 56.369 56.287 0.063 0.000 1.838 37 K CB -0.578 32.000 32.500 0.129 0.000 3.041 37 K HN 0.086 nan 8.250 nan 0.000 0.759 38 H N 1.262 120.412 119.070 0.133 0.000 2.491 38 H HA 0.099 4.655 4.556 -0.000 0.000 0.290 38 H C -0.138 175.310 175.328 0.199 0.000 1.050 38 H CA 0.984 57.133 56.048 0.168 0.000 1.309 38 H CB 0.232 30.057 29.762 0.105 0.000 1.392 38 H HN 0.321 nan 8.280 nan 0.000 0.554 39 E N 0.727 120.827 120.200 -0.167 0.000 3.167 39 E HA 0.106 4.455 4.350 -0.000 0.000 0.210 39 E C 0.268 176.842 176.600 -0.044 0.000 1.004 39 E CA -0.477 55.893 56.400 -0.050 0.000 1.256 39 E CB -0.007 29.623 29.700 -0.117 0.000 1.193 39 E HN 0.464 nan 8.360 nan 0.000 0.448 40 F N -0.269 119.595 119.950 -0.144 0.000 2.365 40 F HA -0.001 4.525 4.527 -0.000 0.000 0.300 40 F C 1.015 176.794 175.800 -0.035 0.000 1.090 40 F CA 0.195 58.087 58.000 -0.181 0.000 1.408 40 F CB -0.477 38.374 39.000 -0.247 0.000 1.060 40 F HN 0.009 nan 8.300 nan 0.000 0.534 41 H N 2.455 121.053 119.070 -0.787 0.000 3.064 41 H HA -0.020 4.536 4.556 -0.000 0.000 0.329 41 H C 0.352 175.595 175.328 -0.143 0.000 1.020 41 H CA 0.764 56.484 56.048 -0.548 0.000 1.402 41 H CB -0.238 29.200 29.762 -0.539 0.000 1.379 41 H HN 0.434 nan 8.280 nan 0.000 0.594 42 N N 0.907 119.615 118.700 0.012 0.000 2.721 42 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 42 N C -0.990 174.471 175.510 -0.082 0.000 1.072 42 N CA 0.324 53.359 53.050 -0.025 0.000 0.710 42 N CB -1.173 37.273 38.487 -0.067 0.000 0.993 42 N HN 0.621 nan 8.380 nan 0.000 0.547 43 H N 0.184 119.253 119.070 -0.002 0.000 2.495 43 H HA 0.291 4.847 4.556 -0.000 0.000 0.348 43 H C -0.255 175.085 175.328 0.021 0.000 1.113 43 H CA -0.671 55.381 56.048 0.006 0.000 1.195 43 H CB 1.010 30.778 29.762 0.011 0.000 1.521 43 H HN 0.096 nan 8.280 nan 0.000 0.509 44 E N 5.005 125.279 120.200 0.125 0.000 2.414 44 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 44 E C -1.907 174.752 176.600 0.098 0.000 1.000 44 E CA -1.552 54.899 56.400 0.084 0.000 0.914 44 E CB 0.392 30.123 29.700 0.051 0.000 0.948 44 E HN 0.466 nan 8.360 nan 0.000 0.444 45 P HA -0.087 nan 4.420 nan 0.000 0.269 45 P C -0.217 177.104 177.300 0.036 0.000 1.211 45 P CA 0.327 63.459 63.100 0.053 0.000 0.781 45 P CB 0.656 32.380 31.700 0.039 0.000 0.877 46 L N 0.714 121.948 121.223 0.019 0.000 2.464 46 L HA 0.550 4.890 4.340 -0.000 0.000 0.264 46 L C 1.284 178.159 176.870 0.009 0.000 1.199 46 L CA 0.625 55.470 54.840 0.008 0.000 0.818 46 L CB -0.143 41.911 42.059 -0.008 0.000 1.102 46 L HN 0.853 nan 8.230 nan 0.000 0.473 47 G N 1.105 109.911 108.800 0.009 0.000 2.392 47 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.677 47 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.677 47 G C -1.531 173.378 174.900 0.016 0.000 1.334 47 G CA -0.939 44.167 45.100 0.010 0.000 0.961 47 G HN 0.476 nan 8.290 nan 0.000 0.616 48 K N -0.388 120.022 120.400 0.017 0.000 2.156 48 K HA 0.756 5.076 4.320 -0.000 0.000 0.254 48 K C -0.421 176.197 176.600 0.030 0.000 0.950 48 K CA -0.628 55.673 56.287 0.024 0.000 0.849 48 K CB 1.962 34.476 32.500 0.025 0.000 1.100 48 K HN 0.611 nan 8.250 nan 0.000 0.434 49 S N 1.115 116.838 115.700 0.039 0.000 2.677 49 S HA 0.606 5.076 4.470 -0.000 0.000 0.283 49 S C -0.203 174.442 174.600 0.075 0.000 1.159 49 S CA 0.292 58.521 58.200 0.048 0.000 1.001 49 S CB 0.841 64.064 63.200 0.038 0.000 1.032 49 S HN 0.956 nan 8.310 nan 0.000 0.487 50 G N 3.833 112.696 108.800 0.105 0.000 2.641 50 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.254 50 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.254 50 G C -0.442 174.634 174.900 0.293 0.000 1.315 50 G CA 0.416 45.640 45.100 0.206 0.000 0.907 50 G HN 1.843 nan 8.290 nan 0.000 0.572 51 F N -2.296 117.655 119.950 0.001 0.000 2.726 51 F HA 0.919 5.446 4.527 -0.000 0.000 0.324 51 F C -0.466 175.334 175.800 0.001 0.000 1.140 51 F CA -1.457 56.543 58.000 0.001 0.000 0.964 51 F CB 1.579 40.580 39.000 0.001 0.000 1.399 51 F HN 0.592 nan 8.300 nan 0.000 0.491 52 K N 1.129 121.352 120.400 -0.294 0.000 2.426 52 K HA 0.505 4.825 4.320 -0.000 0.000 0.251 52 K C -1.291 175.122 176.600 -0.313 0.000 0.941 52 K CA -1.025 55.029 56.287 -0.387 0.000 0.808 52 K CB 2.882 35.287 32.500 -0.159 0.000 1.265 52 K HN 0.600 nan 8.250 nan 0.000 0.432 53 R N 1.995 122.306 120.500 -0.314 0.000 2.486 53 R HA 0.311 4.651 4.340 -0.000 0.000 0.286 53 R C -2.273 173.984 176.300 -0.071 0.000 0.999 53 R CA -1.948 54.070 56.100 -0.137 0.000 0.993 53 R CB 0.547 30.773 30.300 -0.124 0.000 1.084 53 R HN 0.386 nan 8.270 nan 0.000 0.487 54 P HA -0.086 nan 4.420 nan 0.000 0.262 54 P C -0.187 177.098 177.300 -0.024 0.000 1.182 54 P CA 0.364 63.456 63.100 -0.014 0.000 0.761 54 P CB 0.625 32.327 31.700 0.004 0.000 0.795 55 Q N 2.738 122.522 119.800 -0.027 0.000 2.217 55 Q HA -0.212 4.128 4.340 -0.000 0.000 0.209 55 Q C 1.460 177.448 176.000 -0.021 0.000 0.988 55 Q CA 1.762 57.547 55.803 -0.029 0.000 0.878 55 Q CB -0.323 28.399 28.738 -0.027 0.000 0.909 55 Q HN 0.640 nan 8.270 nan 0.000 0.424 56 K N -0.296 120.096 120.400 -0.013 0.000 2.458 56 K HA 0.103 4.423 4.320 -0.000 0.000 0.194 56 K C 0.803 177.401 176.600 -0.002 0.000 1.024 56 K CA 0.311 56.594 56.287 -0.007 0.000 1.108 56 K CB 0.611 33.109 32.500 -0.003 0.000 0.846 56 K HN -0.043 nan 8.250 nan 0.000 0.518 57 V N 0.804 120.716 119.914 -0.005 0.000 3.346 57 V HA 0.078 4.198 4.120 -0.000 0.000 0.309 57 V C -0.159 175.933 176.094 -0.003 0.000 1.457 57 V CA -0.309 61.993 62.300 0.003 0.000 1.069 57 V CB -0.028 31.800 31.823 0.009 0.000 0.944 57 V HN 0.277 nan 8.190 nan 0.000 0.449 58 Q N 1.200 120.990 119.800 -0.016 0.000 2.314 58 Q HA 0.470 4.810 4.340 -0.000 0.000 0.259 58 Q C -0.621 175.362 176.000 -0.028 0.000 0.951 58 Q CA -0.124 55.662 55.803 -0.028 0.000 0.909 58 Q CB 2.012 30.722 28.738 -0.045 0.000 1.236 58 Q HN 0.530 nan 8.270 nan 0.000 0.444 59 E N 1.860 122.044 120.200 -0.026 0.000 2.231 59 E HA 0.177 4.527 4.350 -0.000 0.000 0.277 59 E C -0.765 175.768 176.600 -0.111 0.000 0.999 59 E CA -0.408 55.964 56.400 -0.046 0.000 0.827 59 E CB 1.466 31.171 29.700 0.008 0.000 1.101 59 E HN 0.391 nan 8.360 nan 0.000 0.393 60 E N 2.231 122.337 120.200 -0.157 0.000 2.207 60 E HA 0.408 4.758 4.350 -0.000 0.000 0.250 60 E C -1.498 174.911 176.600 -0.318 0.000 0.890 60 E CA -0.704 55.582 56.400 -0.189 0.000 0.749 60 E CB 0.970 30.595 29.700 -0.125 0.000 1.193 60 E HN 0.560 nan 8.360 nan 0.000 0.423 61 A N 3.286 125.842 122.820 -0.439 0.000 2.331 61 A HA 0.633 4.953 4.320 -0.000 0.000 0.283 61 A C -0.029 177.373 177.584 -0.304 0.000 1.142 61 A CA -0.180 51.484 52.037 -0.622 0.000 0.812 61 A CB 0.990 19.485 19.000 -0.841 0.000 1.074 61 A HN 0.663 nan 8.150 nan 0.000 0.497 62 A N 2.856 125.537 122.820 -0.232 0.000 2.302 62 A HA 0.585 4.905 4.320 -0.000 0.000 0.295 62 A C 0.757 178.284 177.584 -0.096 0.000 1.235 62 A CA 0.263 52.225 52.037 -0.126 0.000 0.876 62 A CB -0.425 18.522 19.000 -0.088 0.000 1.133 62 A HN 1.343 nan 8.150 nan 0.000 0.533 63 T N 0.189 114.696 114.554 -0.077 0.000 2.936 63 T HA 0.767 5.117 4.350 -0.000 0.000 0.282 63 T C -0.220 174.455 174.700 -0.040 0.000 1.003 63 T CA -0.702 61.365 62.100 -0.055 0.000 1.005 63 T CB 1.217 70.058 68.868 -0.046 0.000 1.097 63 T HN 1.006 nan 8.240 nan 0.000 0.532 64 I N 0.356 120.908 120.570 -0.030 0.000 2.741 64 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 64 I C -1.807 174.308 176.117 -0.003 0.000 1.482 64 I CA -0.755 60.534 61.300 -0.018 0.000 1.050 64 I CB 2.032 40.020 38.000 -0.020 0.000 1.388 64 I HN 0.672 nan 8.210 nan 0.000 0.428 65 D N 5.943 126.345 120.400 0.003 0.000 2.264 65 D HA 0.195 4.835 4.640 -0.000 0.000 0.249 65 D C 1.403 177.718 176.300 0.024 0.000 1.070 65 D CA -0.141 53.869 54.000 0.016 0.000 0.912 65 D CB 2.355 43.162 40.800 0.012 0.000 1.193 65 D HN 0.466 nan 8.370 nan 0.000 0.427 66 V N 1.847 121.785 119.914 0.040 0.000 2.453 66 V HA -0.278 3.841 4.120 -0.000 0.000 0.252 66 V C 2.268 178.381 176.094 0.031 0.000 1.068 66 V CA 1.771 64.099 62.300 0.047 0.000 1.070 66 V CB -0.709 31.150 31.823 0.060 0.000 0.664 66 V HN 0.592 nan 8.190 nan 0.000 0.461 67 R N 0.830 121.345 120.500 0.024 0.000 2.103 67 R HA -0.270 4.070 4.340 -0.000 0.000 0.242 67 R C 2.465 178.771 176.300 0.009 0.000 1.142 67 R CA 2.300 58.410 56.100 0.017 0.000 0.960 67 R CB -0.458 29.850 30.300 0.012 0.000 0.858 67 R HN 0.788 nan 8.270 nan 0.000 0.439 68 E N 0.354 120.556 120.200 0.004 0.000 2.047 68 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 68 E C 2.061 178.650 176.600 -0.017 0.000 0.987 68 E CA 1.517 57.913 56.400 -0.007 0.000 0.799 68 E CB -0.094 29.601 29.700 -0.009 0.000 0.752 68 E HN 0.474 nan 8.360 nan 0.000 0.449 69 I N 1.013 121.575 120.570 -0.012 0.000 2.113 69 I HA -0.268 3.902 4.170 -0.000 0.000 0.238 69 I C 2.378 178.458 176.117 -0.061 0.000 1.070 69 I CA 1.754 63.036 61.300 -0.030 0.000 1.332 69 I CB -0.476 37.522 38.000 -0.004 0.000 1.044 69 I HN 0.166 nan 8.210 nan 0.000 0.402 70 D N 0.886 121.274 120.400 -0.019 0.000 2.123 70 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 70 D C 2.052 178.356 176.300 0.007 0.000 0.992 70 D CA 1.358 55.367 54.000 0.015 0.000 0.833 70 D CB 0.038 40.891 40.800 0.089 0.000 0.954 70 D HN 0.312 nan 8.370 nan 0.000 0.455 71 E N -0.735 119.466 120.200 0.002 0.000 2.338 71 E HA -0.070 4.280 4.350 -0.000 0.000 0.197 71 E C 0.436 177.011 176.600 -0.042 0.000 1.007 71 E CA 0.478 56.879 56.400 0.002 0.000 0.849 71 E CB 0.097 29.797 29.700 0.001 0.000 0.774 71 E HN 0.372 nan 8.360 nan 0.000 0.506 72 N N 0.190 118.837 118.700 -0.088 0.000 2.351 72 N HA 0.013 4.753 4.740 -0.000 0.000 0.254 72 N C 1.324 176.714 175.510 -0.201 0.000 1.241 72 N CA 0.192 53.175 53.050 -0.112 0.000 0.883 72 N CB 1.292 39.735 38.487 -0.073 0.000 1.202 72 N HN 0.028 nan 8.380 nan 0.000 0.512 73 V N -0.770 118.928 119.914 -0.361 0.000 2.307 73 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 73 V C 2.628 178.388 176.094 -0.557 0.000 1.045 73 V CA 2.188 64.100 62.300 -0.647 0.000 1.024 73 V CB -1.688 29.380 31.823 -1.259 0.000 0.651 73 V HN 0.280 nan 8.190 nan 0.000 0.449 74 T N -0.165 114.145 114.554 -0.406 0.000 2.833 74 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 74 T C 1.874 176.543 174.700 -0.051 0.000 1.054 74 T CA 2.046 64.074 62.100 -0.120 0.000 1.135 74 T CB -0.780 68.068 68.868 -0.033 0.000 0.869 74 T HN 0.524 nan 8.240 nan 0.000 0.466 75 L N -0.131 121.043 121.223 -0.083 0.000 2.179 75 L HA 0.281 4.620 4.340 -0.000 0.000 0.208 75 L C 1.900 178.748 176.870 -0.038 0.000 1.096 75 L CA 0.598 55.412 54.840 -0.044 0.000 0.779 75 L CB -0.580 41.452 42.059 -0.046 0.000 0.922 75 L HN 0.218 nan 8.230 nan 0.000 0.443 76 L N 1.084 122.266 121.223 -0.068 0.000 2.922 76 L HA 0.137 4.477 4.340 -0.000 0.000 0.244 76 L C 1.983 178.859 176.870 0.009 0.000 1.324 76 L CA -0.432 54.383 54.840 -0.041 0.000 1.172 76 L CB -0.189 41.827 42.059 -0.072 0.000 1.545 76 L HN 0.153 nan 8.230 nan 0.000 0.438 77 A N 0.357 123.196 122.820 0.031 0.000 2.125 77 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 77 A C 2.194 179.812 177.584 0.055 0.000 1.156 77 A CA 1.335 53.415 52.037 0.072 0.000 0.671 77 A CB -0.138 18.896 19.000 0.057 0.000 0.794 77 A HN 0.517 nan 8.150 nan 0.000 0.459 78 A N -0.514 122.326 122.820 0.034 0.000 2.265 78 A HA 0.331 4.650 4.320 -0.000 0.000 0.213 78 A C -0.196 177.408 177.584 0.032 0.000 1.255 78 A CA 0.471 52.524 52.037 0.027 0.000 0.862 78 A CB -0.395 18.614 19.000 0.015 0.000 0.852 78 A HN 0.514 nan 8.150 nan 0.000 0.484 79 D N -1.209 119.220 120.400 0.050 0.000 2.531 79 D HA 0.410 5.050 4.640 -0.000 0.000 0.244 79 D C -1.250 175.101 176.300 0.085 0.000 1.090 79 D CA -0.706 53.329 54.000 0.058 0.000 0.989 79 D CB 0.676 41.508 40.800 0.053 0.000 1.433 79 D HN -0.029 nan 8.370 nan 0.000 0.492 80 D N -0.027 120.420 120.400 0.078 0.000 2.488 80 D HA 0.175 4.815 4.640 -0.000 0.000 0.238 80 D C -0.528 175.827 176.300 0.093 0.000 1.138 80 D CA 0.381 54.422 54.000 0.068 0.000 0.873 80 D CB 0.737 41.568 40.800 0.052 0.000 1.183 80 D HN -0.080 nan 8.370 nan 0.000 0.458 81 V N 2.369 122.281 119.914 -0.004 0.000 2.320 81 V HA 0.487 4.607 4.120 -0.000 0.000 0.268 81 V C 0.729 176.727 176.094 -0.161 0.000 1.021 81 V CA -0.642 61.559 62.300 -0.165 0.000 0.813 81 V CB 0.768 32.450 31.823 -0.236 0.000 1.054 81 V HN 0.679 nan 8.190 nan 0.000 0.444 82 A N 4.025 126.773 122.820 -0.120 0.000 2.918 82 A HA 0.554 4.874 4.320 -0.000 0.000 0.217 82 A C 0.821 178.338 177.584 -0.113 0.000 1.936 82 A CA -0.143 51.844 52.037 -0.083 0.000 0.878 82 A CB 0.037 19.017 19.000 -0.033 0.000 1.828 82 A HN 0.831 nan 8.150 nan 0.000 0.716 90 R N 3.482 124.097 120.500 0.192 0.000 2.476 90 R HA 0.844 5.184 4.340 -0.000 0.000 0.305 90 R C -2.290 174.076 176.300 0.110 0.000 0.965 90 R CA -0.620 55.551 56.100 0.118 0.000 0.867 90 R CB 2.233 32.575 30.300 0.070 0.000 1.176 90 R HN 0.528 nan 8.270 nan 0.000 0.447 91 V N 3.700 123.671 119.914 0.095 0.000 2.709 91 V HA 0.260 4.380 4.120 -0.000 0.000 0.308 91 V C -1.356 174.781 176.094 0.072 0.000 1.062 91 V CA -0.765 61.579 62.300 0.073 0.000 0.901 91 V CB 2.187 34.040 31.823 0.050 0.000 1.003 91 V HN 0.879 nan 8.190 nan 0.000 0.425 92 D N 4.336 124.771 120.400 0.058 0.000 2.393 92 D HA 0.283 4.922 4.640 -0.000 0.000 0.232 92 D C 1.058 177.384 176.300 0.042 0.000 1.192 92 D CA -0.090 53.944 54.000 0.056 0.000 0.882 92 D CB 1.534 42.360 40.800 0.043 0.000 1.038 92 D HN 0.334 nan 8.370 nan 0.000 0.499 93 V N 4.661 124.603 119.914 0.048 0.000 2.453 93 V HA -0.301 3.819 4.120 -0.000 0.000 0.252 93 V C 2.375 178.472 176.094 0.004 0.000 1.068 93 V CA 1.701 64.014 62.300 0.022 0.000 1.070 93 V CB -0.626 31.200 31.823 0.005 0.000 0.664 93 V HN 0.626 nan 8.190 nan 0.000 0.461 94 R N 0.183 120.688 120.500 0.007 0.000 2.127 94 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 94 R C 1.846 178.149 176.300 0.004 0.000 1.134 94 R CA 1.622 57.724 56.100 0.004 0.000 0.975 94 R CB -0.356 29.951 30.300 0.011 0.000 0.865 94 R HN 0.593 nan 8.270 nan 0.000 0.447 95 D N -0.319 120.087 120.400 0.009 0.000 2.347 95 D HA -0.027 4.612 4.640 -0.000 0.000 0.213 95 D C 1.614 177.915 176.300 0.002 0.000 0.985 95 D CA 0.636 54.640 54.000 0.007 0.000 0.879 95 D CB 0.466 41.273 40.800 0.012 0.000 0.919 95 D HN 0.075 nan 8.370 nan 0.000 0.526 96 V N 0.609 120.523 119.914 0.000 0.000 2.403 96 V HA -0.042 4.078 4.120 -0.000 0.000 0.239 96 V C 1.255 177.343 176.094 -0.011 0.000 1.041 96 V CA 0.376 62.673 62.300 -0.006 0.000 1.051 96 V CB -0.074 31.746 31.823 -0.006 0.000 0.704 96 V HN -0.091 nan 8.190 nan 0.000 0.472 97 V N 2.053 121.959 119.914 -0.013 0.000 2.617 97 V HA -0.004 4.116 4.120 -0.000 0.000 0.304 97 V C 0.407 176.490 176.094 -0.018 0.000 1.040 97 V CA 0.147 62.435 62.300 -0.019 0.000 1.149 97 V CB -0.238 31.570 31.823 -0.025 0.000 0.914 97 V HN 0.519 nan 8.190 nan 0.000 0.487 98 E N 3.110 123.298 120.200 -0.020 0.000 2.349 98 E HA 0.353 4.703 4.350 -0.000 0.000 0.262 98 E C 0.299 176.885 176.600 -0.024 0.000 1.088 98 E CA -0.391 55.998 56.400 -0.019 0.000 0.899 98 E CB 0.409 30.098 29.700 -0.018 0.000 1.044 98 E HN 0.771 nan 8.360 nan 0.000 0.420 99 E N -0.730 119.456 120.200 -0.023 0.000 2.791 99 E HA -0.281 4.069 4.350 -0.000 0.000 0.271 99 E C 0.067 176.647 176.600 -0.033 0.000 1.044 99 E CA 0.550 56.933 56.400 -0.028 0.000 0.814 99 E CB -1.623 28.057 29.700 -0.033 0.000 1.400 99 E HN 0.517 nan 8.360 nan 0.000 0.423 100 A N -0.047 122.758 122.820 -0.026 0.000 2.337 100 A HA 0.034 4.354 4.320 -0.000 0.000 0.227 100 A C 1.278 178.853 177.584 -0.016 0.000 1.259 100 A CA 0.453 52.475 52.037 -0.024 0.000 0.870 100 A CB 0.238 19.227 19.000 -0.017 0.000 0.927 100 A HN 0.278 nan 8.150 nan 0.000 0.497 101 D N 0.710 121.100 120.400 -0.016 0.000 2.527 101 D HA -0.105 4.535 4.640 -0.000 0.000 0.249 101 D C 1.035 177.327 176.300 -0.014 0.000 1.029 101 D CA 1.052 55.046 54.000 -0.010 0.000 0.951 101 D CB -0.668 40.127 40.800 -0.009 0.000 1.093 101 D HN 0.589 nan 8.370 nan 0.000 0.464 102 D N 2.019 122.407 120.400 -0.020 0.000 2.263 102 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 102 D C 0.821 177.099 176.300 -0.036 0.000 0.971 102 D CA 0.295 54.280 54.000 -0.025 0.000 0.867 102 D CB -0.068 40.716 40.800 -0.027 0.000 0.929 102 D HN 0.050 nan 8.370 nan 0.000 0.492 103 A N 0.985 123.777 122.820 -0.047 0.000 2.386 103 A HA 0.007 4.327 4.320 -0.000 0.000 0.248 103 A C 1.061 178.608 177.584 -0.063 0.000 1.082 103 A CA -0.209 51.781 52.037 -0.078 0.000 0.789 103 A CB 0.636 19.579 19.000 -0.096 0.000 1.025 103 A HN 0.013 nan 8.150 nan 0.000 0.490 104 D N -0.652 119.685 120.400 -0.105 0.000 2.224 104 D HA 0.018 4.657 4.640 -0.000 0.000 0.205 104 D C -0.311 176.060 176.300 0.119 0.000 0.965 104 D CA 1.740 55.729 54.000 -0.019 0.000 0.852 104 D CB 0.127 40.909 40.800 -0.031 0.000 0.947 104 D HN 0.625 nan 8.370 nan 0.000 0.494 105 Y N -3.537 116.741 120.300 -0.035 0.000 2.774 105 Y HA 0.382 4.932 4.550 -0.000 0.000 0.346 105 Y C -1.697 174.165 175.900 -0.063 0.000 1.222 105 Y CA -1.363 56.709 58.100 -0.046 0.000 1.088 105 Y CB 0.760 39.192 38.460 -0.047 0.000 1.354 105 Y HN -0.357 nan 8.280 nan 0.000 0.455 106 V N 2.241 122.278 119.914 0.204 0.000 2.398 106 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 106 V C -0.487 175.631 176.094 0.039 0.000 1.026 106 V CA -0.786 61.547 62.300 0.055 0.000 0.868 106 V CB 1.294 33.111 31.823 -0.010 0.000 0.982 106 V HN 0.724 nan 8.190 nan 0.000 0.443 107 K N 3.677 124.071 120.400 -0.011 0.000 2.345 107 K HA 0.690 5.010 4.320 -0.000 0.000 0.255 107 K C -1.450 175.071 176.600 -0.132 0.000 0.934 107 K CA -0.572 55.667 56.287 -0.080 0.000 0.801 107 K CB 2.153 34.682 32.500 0.048 0.000 1.137 107 K HN 0.469 nan 8.250 nan 0.000 0.424 108 V N 6.158 125.928 119.914 -0.241 0.000 2.383 108 V HA 0.291 4.411 4.120 -0.000 0.000 0.275 108 V C -0.033 176.069 176.094 0.013 0.000 1.036 108 V CA -0.656 61.588 62.300 -0.094 0.000 0.889 108 V CB 0.895 32.696 31.823 -0.036 0.000 0.985 108 V HN 0.687 nan 8.190 nan 0.000 0.459 109 L N 3.849 125.088 121.223 0.026 0.000 2.343 109 L HA 0.602 4.941 4.340 -0.000 0.000 0.275 109 L C 1.096 178.001 176.870 0.058 0.000 1.056 109 L CA -0.447 54.419 54.840 0.043 0.000 0.804 109 L CB 1.338 43.409 42.059 0.021 0.000 1.203 109 L HN 0.720 nan 8.230 nan 0.000 0.440 110 G N 1.762 110.599 108.800 0.061 0.000 3.506 110 G HA2 0.506 4.466 3.960 -0.000 0.000 0.268 110 G HA3 0.506 4.466 3.960 -0.000 0.000 0.268 110 G C -0.134 174.788 174.900 0.037 0.000 0.959 110 G CA -0.081 45.052 45.100 0.056 0.000 1.823 110 G HN 0.632 nan 8.290 nan 0.000 0.615 111 A N 0.699 123.538 122.820 0.030 0.000 2.331 111 A HA 0.989 5.309 4.320 -0.000 0.000 0.320 111 A C 0.678 178.274 177.584 0.019 0.000 1.138 111 A CA 0.146 52.196 52.037 0.021 0.000 0.790 111 A CB 1.128 20.137 19.000 0.015 0.000 1.206 111 A HN 2.086 nan 8.150 nan 0.000 0.470 112 G N 1.194 110.003 108.800 0.015 0.000 2.610 112 G HA2 0.027 3.987 3.960 -0.000 0.000 0.304 112 G HA3 0.027 3.987 3.960 -0.000 0.000 0.304 112 G C -0.594 174.314 174.900 0.014 0.000 1.309 112 G CA -0.229 44.879 45.100 0.013 0.000 0.906 112 G HN 1.012 nan 8.290 nan 0.000 0.521 113 Q N -1.649 118.157 119.800 0.011 0.000 2.195 113 Q HA 0.698 5.038 4.340 -0.000 0.000 0.250 113 Q C -0.406 175.603 176.000 0.015 0.000 0.988 113 Q CA -0.911 54.897 55.803 0.007 0.000 0.911 113 Q CB 2.455 31.190 28.738 -0.006 0.000 1.258 113 Q HN 0.710 nan 8.270 nan 0.000 0.475 114 V N 1.678 121.598 119.914 0.010 0.000 2.340 114 V HA 0.298 4.418 4.120 -0.000 0.000 0.277 114 V C -0.159 175.924 176.094 -0.019 0.000 1.017 114 V CA -0.560 61.757 62.300 0.027 0.000 0.820 114 V CB 0.882 32.731 31.823 0.043 0.000 1.028 114 V HN 0.676 nan 8.190 nan 0.000 0.436 115 R N 2.626 123.067 120.500 -0.097 0.000 2.547 115 R HA 0.351 4.691 4.340 -0.000 0.000 0.258 115 R C 0.002 175.954 176.300 -0.580 0.000 1.115 115 R CA 0.051 55.973 56.100 -0.296 0.000 1.152 115 R CB -0.033 30.058 30.300 -0.348 0.000 1.221 115 R HN 0.701 nan 8.270 nan 0.000 0.539 116 H N -0.381 118.713 119.070 0.039 0.000 2.942 116 H HA 0.219 4.775 4.556 -0.000 0.000 0.316 116 H C -0.769 174.614 175.328 0.093 0.000 1.323 116 H CA -0.918 55.182 56.048 0.087 0.000 1.144 116 H CB 1.169 30.985 29.762 0.090 0.000 1.866 116 H HN 0.032 nan 8.280 nan 0.000 0.545 117 E N 1.732 122.107 120.200 0.292 0.000 2.089 117 E HA 0.351 4.701 4.350 -0.000 0.000 0.284 117 E C -0.532 176.193 176.600 0.209 0.000 1.023 117 E CA -0.253 56.257 56.400 0.183 0.000 0.819 117 E CB 1.003 30.785 29.700 0.136 0.000 1.076 117 E HN 0.139 nan 8.360 nan 0.000 0.396 118 L N 2.600 123.909 121.223 0.143 0.000 2.341 118 L HA 0.406 4.746 4.340 -0.000 0.000 0.278 118 L C -0.148 176.770 176.870 0.080 0.000 1.005 118 L CA -0.637 54.279 54.840 0.127 0.000 0.818 118 L CB 2.080 44.200 42.059 0.101 0.000 1.259 118 L HN 0.400 nan 8.230 nan 0.000 0.418 119 T N 4.554 119.158 114.554 0.084 0.000 2.963 119 T HA 0.501 4.851 4.350 -0.000 0.000 0.343 119 T C -0.172 174.570 174.700 0.071 0.000 1.146 119 T CA -0.343 61.787 62.100 0.051 0.000 1.016 119 T CB 0.224 69.120 68.868 0.046 0.000 1.046 119 T HN 0.250 nan 8.240 nan 0.000 0.496 120 L N 4.005 125.272 121.223 0.074 0.000 2.307 120 L HA 0.625 4.965 4.340 -0.000 0.000 0.282 120 L C -0.143 176.868 176.870 0.235 0.000 1.051 120 L CA -0.911 54.026 54.840 0.162 0.000 0.804 120 L CB 1.349 43.565 42.059 0.262 0.000 1.197 120 L HN 0.466 nan 8.230 nan 0.000 0.431 121 I N 2.903 123.613 120.570 0.233 0.000 2.382 121 I HA 0.688 4.858 4.170 -0.000 0.000 0.285 121 I C -0.063 176.172 176.117 0.197 0.000 1.007 121 I CA -0.144 61.300 61.300 0.239 0.000 1.142 121 I CB 1.614 39.689 38.000 0.125 0.000 1.289 121 I HN 0.729 nan 8.210 nan 0.000 0.453 122 A N 4.538 127.488 122.820 0.216 0.000 2.568 122 A HA 0.490 4.810 4.320 -0.000 0.000 0.291 122 A C -0.237 177.266 177.584 -0.134 0.000 1.159 122 A CA -0.567 51.398 52.037 -0.119 0.000 0.679 122 A CB 1.318 20.008 19.000 -0.518 0.000 1.285 122 A HN 0.610 nan 8.150 nan 0.000 0.428 123 D N -0.149 120.141 120.400 -0.183 0.000 2.289 123 D HA 0.129 4.769 4.640 -0.000 0.000 0.207 123 D C -0.533 175.632 176.300 -0.224 0.000 0.966 123 D CA 1.387 55.297 54.000 -0.150 0.000 0.868 123 D CB 0.458 41.186 40.800 -0.120 0.000 0.943 123 D HN 0.501 nan 8.370 nan 0.000 0.514 124 D N -1.494 118.678 120.400 -0.379 0.000 2.654 124 D HA 0.341 4.980 4.640 -0.000 0.000 0.231 124 D C -1.714 174.234 176.300 -0.587 0.000 1.239 124 D CA -0.550 53.279 54.000 -0.285 0.000 0.790 124 D CB 1.249 41.967 40.800 -0.135 0.000 1.480 124 D HN -0.286 nan 8.370 nan 0.000 0.442 125 F N 0.288 120.252 119.950 0.022 0.000 2.613 125 F HA 0.499 5.026 4.527 -0.000 0.000 0.314 125 F C 0.548 176.363 175.800 0.025 0.000 1.075 125 F CA -0.837 57.179 58.000 0.026 0.000 0.945 125 F CB 2.018 41.028 39.000 0.017 0.000 1.310 125 F HN 0.199 nan 8.300 nan 0.000 0.467 126 S N -0.420 115.404 115.700 0.207 0.000 2.646 126 S HA 0.254 4.724 4.470 -0.000 0.000 0.276 126 S C 0.895 175.565 174.600 0.116 0.000 1.222 126 S CA -0.543 57.733 58.200 0.126 0.000 1.014 126 S CB 1.615 64.867 63.200 0.086 0.000 0.991 126 S HN 0.869 nan 8.310 nan 0.000 0.533 127 E N 1.833 122.080 120.200 0.077 0.000 2.130 127 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 127 E C 1.827 178.455 176.600 0.046 0.000 0.998 127 E CA 1.531 57.963 56.400 0.053 0.000 0.806 127 E CB -0.885 28.838 29.700 0.038 0.000 0.738 127 E HN 0.919 nan 8.360 nan 0.000 0.459 128 G N 0.087 108.917 108.800 0.050 0.000 2.464 128 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 128 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 128 G C 1.587 176.519 174.900 0.054 0.000 1.138 128 G CA 0.597 45.723 45.100 0.042 0.000 0.793 128 G HN 0.390 nan 8.290 nan 0.000 0.539 129 A N 0.804 123.675 122.820 0.085 0.000 1.933 129 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 129 A C 2.397 180.031 177.584 0.082 0.000 1.175 129 A CA 1.430 53.538 52.037 0.118 0.000 0.628 129 A CB -0.317 18.810 19.000 0.212 0.000 0.814 129 A HN 0.327 nan 8.150 nan 0.000 0.444 130 R N -0.490 120.038 120.500 0.047 0.000 2.064 130 R HA -0.105 4.235 4.340 -0.000 0.000 0.228 130 R C 2.190 178.477 176.300 -0.021 0.000 1.144 130 R CA 1.504 57.582 56.100 -0.037 0.000 0.932 130 R CB -0.461 29.807 30.300 -0.052 0.000 0.833 130 R HN 0.655 nan 8.270 nan 0.000 0.429 131 E N 0.685 120.884 120.200 -0.002 0.000 2.136 131 E HA -0.284 4.066 4.350 -0.000 0.000 0.208 131 E C 1.968 178.570 176.600 0.003 0.000 1.035 131 E CA 1.734 58.134 56.400 -0.000 0.000 0.838 131 E CB -0.080 29.625 29.700 0.008 0.000 0.748 131 E HN 0.316 nan 8.360 nan 0.000 0.459 132 K N 0.255 120.663 120.400 0.013 0.000 2.097 132 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 132 K C 2.244 178.853 176.600 0.015 0.000 1.050 132 K CA 1.017 57.314 56.287 0.017 0.000 0.938 132 K CB -0.027 32.489 32.500 0.027 0.000 0.718 132 K HN -0.003 nan 8.250 nan 0.000 0.442 133 V N 1.883 121.803 119.914 0.011 0.000 2.358 133 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 133 V C 1.947 178.036 176.094 -0.008 0.000 1.047 133 V CA 1.762 64.064 62.300 0.004 0.000 1.035 133 V CB -0.352 31.458 31.823 -0.021 0.000 0.658 133 V HN 0.321 nan 8.190 nan 0.000 0.452 134 E N 0.310 120.496 120.200 -0.024 0.000 2.072 134 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 134 E C 2.324 178.919 176.600 -0.009 0.000 0.982 134 E CA 1.018 57.404 56.400 -0.024 0.000 0.803 134 E CB -0.519 29.160 29.700 -0.035 0.000 0.755 134 E HN 0.608 nan 8.360 nan 0.000 0.453 135 G N 1.093 109.890 108.800 -0.005 0.000 2.479 135 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 135 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 135 G C 1.274 176.176 174.900 0.003 0.000 1.115 135 G CA 0.750 45.849 45.100 -0.001 0.000 0.757 135 G HN 0.302 nan 8.290 nan 0.000 0.560 136 A N -0.038 122.788 122.820 0.009 0.000 2.532 136 A HA 0.552 4.872 4.320 -0.000 0.000 0.273 136 A C 1.464 179.063 177.584 0.025 0.000 1.342 136 A CA 0.738 52.785 52.037 0.016 0.000 0.929 136 A CB -0.650 18.365 19.000 0.025 0.000 1.051 136 A HN 1.553 nan 8.150 nan 0.000 0.521 137 G N -0.946 107.863 108.800 0.015 0.000 2.370 137 G HA2 0.225 4.185 3.960 -0.000 0.000 0.295 137 G HA3 0.225 4.185 3.960 -0.000 0.000 0.295 137 G C 0.381 175.295 174.900 0.023 0.000 1.045 137 G CA 0.400 45.510 45.100 0.016 0.000 1.199 137 G HN 1.619 nan 8.290 nan 0.000 0.513 138 G N -1.095 107.712 108.800 0.011 0.000 2.727 138 G HA2 1.014 4.974 3.960 -0.000 0.000 0.289 138 G HA3 1.014 4.974 3.960 -0.000 0.000 0.289 138 G C -0.382 174.506 174.900 -0.020 0.000 1.418 138 G CA 0.465 45.571 45.100 0.011 0.000 0.818 138 G HN 1.772 nan 8.290 nan 0.000 0.486 139 S N -1.600 114.082 115.700 -0.030 0.000 2.548 139 S HA 0.740 5.210 4.470 -0.000 0.000 0.286 139 S C -1.297 173.228 174.600 -0.126 0.000 1.098 139 S CA -0.803 57.355 58.200 -0.071 0.000 0.930 139 S CB 2.101 65.272 63.200 -0.049 0.000 1.070 139 S HN 0.837 nan 8.310 nan 0.000 0.480 140 V N 2.010 121.783 119.914 -0.236 0.000 2.357 140 V HA 0.423 4.543 4.120 -0.000 0.000 0.284 140 V C -0.538 175.342 176.094 -0.357 0.000 1.018 140 V CA -0.388 61.622 62.300 -0.483 0.000 0.841 140 V CB 1.234 32.517 31.823 -0.902 0.000 0.991 140 V HN 0.989 nan 8.190 nan 0.000 0.437 141 E N 4.548 124.649 120.200 -0.165 0.000 2.092 141 E HA 0.332 4.682 4.350 -0.000 0.000 0.271 141 E C -0.915 175.782 176.600 0.163 0.000 0.919 141 E CA -0.807 55.590 56.400 -0.005 0.000 0.760 141 E CB 1.937 31.655 29.700 0.029 0.000 1.106 141 E HN 0.388 nan 8.360 nan 0.000 0.408 142 L N 3.193 124.507 121.223 0.152 0.000 2.367 142 L HA 0.132 4.472 4.340 -0.000 0.000 0.275 142 L C 0.242 177.184 176.870 0.121 0.000 1.129 142 L CA 0.516 55.494 54.840 0.229 0.000 0.839 142 L CB 1.026 43.177 42.059 0.154 0.000 1.133 142 L HN 0.448 nan 8.230 nan 0.000 0.453 143 T N 3.177 117.790 114.554 0.098 0.000 2.766 143 T HA 0.046 4.396 4.350 -0.000 0.000 0.295 143 T C 1.012 175.726 174.700 0.023 0.000 1.024 143 T CA -0.333 61.796 62.100 0.048 0.000 1.018 143 T CB 0.362 69.246 68.868 0.026 0.000 1.002 143 T HN 0.594 nan 8.240 nan 0.000 0.532 144 D N 0.197 120.605 120.400 0.014 0.000 2.178 144 D HA -0.077 4.563 4.640 -0.000 0.000 0.201 144 D C 2.052 178.347 176.300 -0.009 0.000 0.980 144 D CA 0.673 54.676 54.000 0.004 0.000 0.842 144 D CB 0.083 40.886 40.800 0.006 0.000 0.948 144 D HN 0.323 nan 8.370 nan 0.000 0.472 145 L N 0.957 122.171 121.223 -0.016 0.000 2.056 145 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 145 L C 2.314 179.140 176.870 -0.073 0.000 1.078 145 L CA 1.411 56.228 54.840 -0.038 0.000 0.749 145 L CB -0.415 41.623 42.059 -0.034 0.000 0.901 145 L HN -0.025 nan 8.230 nan 0.000 0.433 146 G N -0.885 107.874 108.800 -0.069 0.000 2.653 146 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.212 146 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.212 146 G C 1.045 175.915 174.900 -0.050 0.000 1.138 146 G CA 0.255 45.304 45.100 -0.085 0.000 0.782 146 G HN 0.530 nan 8.290 nan 0.000 0.535 147 E N 0.337 120.518 120.200 -0.033 0.000 2.461 147 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 147 E C 0.735 177.318 176.600 -0.029 0.000 1.129 147 E CA 0.026 56.414 56.400 -0.020 0.000 0.902 147 E CB 0.077 29.770 29.700 -0.010 0.000 0.963 147 E HN 0.595 nan 8.360 nan 0.000 0.503 148 E N 0.997 121.166 120.200 -0.051 0.000 2.311 148 E HA 0.080 4.430 4.350 -0.000 0.000 0.198 148 E C 0.025 176.600 176.600 -0.043 0.000 1.115 148 E CA -0.097 56.273 56.400 -0.049 0.000 1.140 148 E CB 0.269 29.926 29.700 -0.072 0.000 1.204 148 E HN 0.020 nan 8.360 nan 0.000 0.446 149 R N 1.933 122.415 120.500 -0.029 0.000 3.785 149 R HA 0.231 4.571 4.340 -0.000 0.000 0.255 149 R C -0.192 176.105 176.300 -0.006 0.000 1.485 149 R CA 0.099 56.189 56.100 -0.016 0.000 1.555 149 R CB 0.240 30.537 30.300 -0.006 0.000 1.362 149 R HN 0.209 nan 8.270 nan 0.000 0.702 150 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 150 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481