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 1yit_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 -0.009 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 2 S N 1.550 117.245 115.700 -0.009 0.000 2.718 2 S HA 0.589 5.059 4.470 -0.000 0.000 0.300 2 S C 1.318 175.909 174.600 -0.015 0.000 1.117 2 S CA -0.926 57.269 58.200 -0.009 0.000 1.002 2 S CB 2.039 65.237 63.200 -0.005 0.000 1.092 2 S HN 0.777 nan 8.310 nan 0.000 0.542 3 K N 0.941 121.333 120.400 -0.014 0.000 2.044 3 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 3 K C 1.977 178.558 176.600 -0.033 0.000 1.049 3 K CA 1.649 57.923 56.287 -0.022 0.000 0.927 3 K CB -0.353 32.139 32.500 -0.013 0.000 0.713 3 K HN 0.634 nan 8.250 nan 0.000 0.443 4 K N 0.495 120.886 120.400 -0.016 0.000 2.044 4 K HA -0.222 4.097 4.320 -0.000 0.000 0.210 4 K C 2.151 178.734 176.600 -0.029 0.000 1.049 4 K CA 1.759 58.039 56.287 -0.010 0.000 0.927 4 K CB -0.166 32.345 32.500 0.017 0.000 0.713 4 K HN -0.036 nan 8.250 nan 0.000 0.443 5 K N 1.368 121.756 120.400 -0.019 0.000 2.211 5 K HA -0.125 4.194 4.320 -0.000 0.000 0.204 5 K C 1.513 178.090 176.600 -0.038 0.000 1.047 5 K CA 1.421 57.697 56.287 -0.020 0.000 0.935 5 K CB 0.014 32.507 32.500 -0.012 0.000 0.728 5 K HN 0.063 nan 8.250 nan 0.000 0.452 6 R N -0.289 120.178 120.500 -0.055 0.000 2.310 6 R HA 0.074 4.414 4.340 -0.000 0.000 0.202 6 R C 1.422 177.652 176.300 -0.117 0.000 0.933 6 R CA 0.060 56.120 56.100 -0.066 0.000 1.054 6 R CB 0.230 30.498 30.300 -0.052 0.000 0.985 6 R HN 0.210 nan 8.270 nan 0.000 0.489 7 Q N 0.528 120.213 119.800 -0.191 0.000 2.172 7 Q HA -0.003 4.337 4.340 -0.000 0.000 0.200 7 Q C 0.432 176.244 176.000 -0.314 0.000 0.964 7 Q CA 0.757 56.311 55.803 -0.415 0.000 0.855 7 Q CB 0.045 28.272 28.738 -0.851 0.000 0.918 7 Q HN 0.060 nan 8.270 nan 0.000 0.444 8 R N 0.800 121.228 120.500 -0.121 0.000 2.488 8 R HA 0.072 4.412 4.340 -0.000 0.000 0.317 8 R C 0.983 177.275 176.300 -0.015 0.000 0.941 8 R CA 1.110 57.207 56.100 -0.005 0.000 1.076 8 R CB -0.649 29.660 30.300 0.014 0.000 0.917 8 R HN 0.552 nan 8.270 nan 0.000 0.407 9 G N 1.102 109.912 108.800 0.018 0.000 2.201 9 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.212 9 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.212 9 G C 0.707 175.610 174.900 0.005 0.000 0.994 9 G CA 0.356 45.462 45.100 0.009 0.000 0.644 9 G HN 0.593 nan 8.290 nan 0.000 0.508 10 S N 0.089 115.784 115.700 -0.008 0.000 2.528 10 S HA 0.265 4.735 4.470 -0.000 0.000 0.219 10 S C 1.596 176.231 174.600 0.057 0.000 0.985 10 S CA 1.281 59.479 58.200 -0.004 0.000 0.914 10 S CB 0.274 63.434 63.200 -0.068 0.000 0.776 10 S HN 1.543 nan 8.310 nan 0.000 0.526 11 R N 0.459 121.023 120.500 0.106 0.000 1.247 11 R HA -0.292 4.047 4.340 -0.000 0.000 0.031 11 R C 1.314 177.714 176.300 0.166 0.000 0.958 11 R CA 2.708 58.875 56.100 0.112 0.000 1.979 11 R CB -2.683 27.645 30.300 0.048 0.000 0.185 11 R HN 0.651 nan 8.270 nan 0.000 0.728 12 T N -2.261 112.379 114.554 0.143 0.000 3.107 12 T HA 0.135 4.484 4.350 -0.000 0.000 0.249 12 T C 0.507 175.335 174.700 0.215 0.000 1.096 12 T CA 0.689 62.876 62.100 0.145 0.000 1.012 12 T CB -0.356 68.571 68.868 0.099 0.000 0.977 12 T HN 0.625 nan 8.240 nan 0.000 0.527 13 H N 1.201 120.283 119.070 0.021 0.000 2.636 13 H HA -0.220 4.335 4.556 -0.000 0.000 0.312 13 H C 1.530 176.871 175.328 0.022 0.000 1.106 13 H CA 0.521 56.580 56.048 0.019 0.000 1.139 13 H CB -1.617 28.157 29.762 0.020 0.000 1.423 13 H HN 0.822 nan 8.280 nan 0.000 0.407 14 G N -1.343 107.512 108.800 0.091 0.000 2.162 14 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.260 14 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.260 14 G C 1.125 176.070 174.900 0.074 0.000 0.976 14 G CA 0.481 45.619 45.100 0.063 0.000 0.655 14 G HN 0.815 nan 8.290 nan 0.000 0.533 15 G N -0.445 108.407 108.800 0.087 0.000 2.985 15 G HA2 0.539 4.499 3.960 -0.000 0.000 0.209 15 G HA3 0.539 4.499 3.960 -0.000 0.000 0.209 15 G C 1.589 176.521 174.900 0.054 0.000 1.165 15 G CA 1.497 46.644 45.100 0.079 0.000 0.776 15 G HN 2.020 nan 8.290 nan 0.000 0.541 16 G N 0.032 108.863 108.800 0.052 0.000 2.509 16 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.256 16 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.256 16 G C 0.519 175.444 174.900 0.042 0.000 1.152 16 G CA 0.263 45.387 45.100 0.041 0.000 0.951 16 G HN 1.190 nan 8.290 nan 0.000 0.559 17 S N 1.067 116.785 115.700 0.031 0.000 2.552 17 S HA 0.205 4.675 4.470 -0.000 0.000 0.289 17 S C 1.719 176.347 174.600 0.046 0.000 1.304 17 S CA 0.932 59.162 58.200 0.050 0.000 1.063 17 S CB 0.315 63.526 63.200 0.018 0.000 0.848 17 S HN 1.604 nan 8.310 nan 0.000 0.499 18 H N 4.198 123.251 119.070 -0.027 0.000 2.567 18 H HA 0.123 4.679 4.556 -0.000 0.000 0.276 18 H C 0.801 176.095 175.328 -0.056 0.000 1.016 18 H CA 1.010 57.038 56.048 -0.034 0.000 1.186 18 H CB -0.056 29.694 29.762 -0.021 0.000 1.351 18 H HN 0.663 nan 8.280 nan 0.000 0.605 19 K N 0.216 120.357 120.400 -0.432 0.000 2.458 19 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 19 K C 0.910 177.329 176.600 -0.303 0.000 1.024 19 K CA -0.132 55.885 56.287 -0.451 0.000 1.108 19 K CB 0.439 32.776 32.500 -0.272 0.000 0.846 19 K HN 0.277 nan 8.250 nan 0.000 0.518 20 N N 1.285 119.809 118.700 -0.294 0.000 2.244 20 N HA -0.014 4.726 4.740 -0.000 0.000 0.189 20 N C 0.371 175.482 175.510 -0.665 0.000 1.047 20 N CA 0.671 53.438 53.050 -0.472 0.000 0.870 20 N CB -0.005 38.241 38.487 -0.402 0.000 1.041 20 N HN -0.012 nan 8.380 nan 0.000 0.448 21 R N 2.145 122.408 120.500 -0.395 0.000 3.572 21 R HA 0.087 4.427 4.340 -0.000 0.000 0.186 21 R C 0.735 176.972 176.300 -0.105 0.000 1.727 21 R CA 0.277 56.272 56.100 -0.175 0.000 1.267 21 R CB 0.105 30.389 30.300 -0.027 0.000 1.318 21 R HN 0.237 nan 8.270 nan 0.000 0.718 22 R N -0.360 120.073 120.500 -0.111 0.000 1.996 22 R HA 0.340 4.679 4.340 -0.000 0.000 0.120 22 R C 1.159 177.463 176.300 0.008 0.000 1.829 22 R CA -0.232 55.834 56.100 -0.057 0.000 1.637 22 R CB -0.155 30.095 30.300 -0.083 0.000 1.313 22 R HN 0.402 nan 8.270 nan 0.000 0.487 23 G N -0.670 108.140 108.800 0.016 0.000 2.574 23 G HA2 0.348 4.308 3.960 -0.000 0.000 0.248 23 G HA3 0.348 4.308 3.960 -0.000 0.000 0.248 23 G C 0.520 175.459 174.900 0.065 0.000 1.422 23 G CA 0.149 45.270 45.100 0.034 0.000 1.051 23 G HN 0.476 nan 8.290 nan 0.000 0.560 24 A N -0.963 121.886 122.820 0.049 0.000 2.178 24 A HA 0.129 4.448 4.320 -0.000 0.000 0.218 24 A C 2.393 180.016 177.584 0.066 0.000 1.157 24 A CA 1.999 54.068 52.037 0.054 0.000 0.689 24 A CB -0.804 18.220 19.000 0.040 0.000 0.787 24 A HN 0.948 nan 8.150 nan 0.000 0.465 25 G N -1.320 107.519 108.800 0.066 0.000 2.422 25 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 25 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 25 G C 1.422 176.389 174.900 0.111 0.000 1.140 25 G CA 1.182 46.320 45.100 0.064 0.000 0.775 25 G HN 0.722 nan 8.290 nan 0.000 0.545 26 H N 0.815 119.888 119.070 0.006 0.000 2.545 26 H HA 0.138 4.694 4.556 -0.000 0.000 0.282 26 H C 2.171 177.513 175.328 0.022 0.000 1.020 26 H CA 0.752 56.804 56.048 0.007 0.000 1.243 26 H CB 0.103 29.864 29.762 -0.002 0.000 1.377 26 H HN 0.324 nan 8.280 nan 0.000 0.581 27 R N -1.185 119.324 120.500 0.014 0.000 2.437 27 R HA 0.233 4.573 4.340 -0.000 0.000 0.257 27 R C 0.833 177.159 176.300 0.043 0.000 0.927 27 R CA 0.391 56.468 56.100 -0.038 0.000 1.078 27 R CB 0.688 30.975 30.300 -0.022 0.000 1.161 27 R HN 0.314 nan 8.270 nan 0.000 0.529 28 G N 1.315 110.170 108.800 0.092 0.000 2.221 28 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.265 28 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.265 28 G C 0.344 175.394 174.900 0.251 0.000 1.041 28 G CA 0.224 45.438 45.100 0.190 0.000 0.807 28 G HN 0.764 nan 8.290 nan 0.000 0.502 29 G N -2.010 106.868 108.800 0.130 0.000 2.525 29 G HA2 0.362 4.322 3.960 -0.000 0.000 0.685 29 G HA3 0.362 4.322 3.960 -0.000 0.000 0.685 29 G C -0.504 174.436 174.900 0.067 0.000 1.285 29 G CA 0.028 45.194 45.100 0.110 0.000 0.849 29 G HN 0.916 nan 8.290 nan 0.000 0.653 30 R N 0.852 121.382 120.500 0.050 0.000 2.442 30 R HA 0.551 4.891 4.340 -0.000 0.000 0.291 30 R C 1.651 177.969 176.300 0.031 0.000 1.069 30 R CA 2.263 58.383 56.100 0.034 0.000 1.022 30 R CB 0.542 30.859 30.300 0.028 0.000 0.976 30 R HN 2.466 nan 8.270 nan 0.000 0.443 31 G N 3.116 111.932 108.800 0.026 0.000 2.622 31 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.307 31 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.307 31 G C 0.186 175.106 174.900 0.034 0.000 1.226 31 G CA 0.432 45.548 45.100 0.026 0.000 0.997 31 G HN 0.669 nan 8.290 nan 0.000 0.551 32 D N 2.570 122.993 120.400 0.040 0.000 2.325 32 D HA 0.428 5.068 4.640 -0.000 0.000 0.234 32 D C 1.457 177.750 176.300 -0.011 0.000 1.122 32 D CA 0.851 54.884 54.000 0.054 0.000 0.850 32 D CB -0.405 40.444 40.800 0.083 0.000 0.921 32 D HN 0.835 nan 8.370 nan 0.000 0.513 33 A N -0.252 122.568 122.820 -0.000 0.000 2.565 33 A HA 0.342 4.662 4.320 -0.000 0.000 0.237 33 A C 1.581 179.114 177.584 -0.086 0.000 1.053 33 A CA 0.878 52.915 52.037 -0.000 0.000 0.755 33 A CB 0.003 19.038 19.000 0.058 0.000 0.980 33 A HN 0.380 nan 8.150 nan 0.000 0.506 34 G N 2.181 110.922 108.800 -0.098 0.000 2.148 34 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 34 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 34 G C 0.725 175.393 174.900 -0.386 0.000 0.981 34 G CA 0.898 45.824 45.100 -0.290 0.000 0.670 34 G HN 1.598 nan 8.290 nan 0.000 0.528 35 R N 0.841 121.119 120.500 -0.370 0.000 2.397 35 R HA 0.096 4.436 4.340 -0.000 0.000 0.213 35 R C 1.398 177.470 176.300 -0.381 0.000 1.102 35 R CA 1.910 57.605 56.100 -0.674 0.000 1.040 35 R CB -0.245 29.567 30.300 -0.814 0.000 0.844 35 R HN 0.490 nan 8.270 nan 0.000 0.478 36 D N -1.787 118.505 120.400 -0.179 0.000 2.520 36 D HA 0.128 4.768 4.640 -0.000 0.000 0.223 36 D C 0.430 176.720 176.300 -0.016 0.000 1.186 36 D CA -0.282 53.677 54.000 -0.069 0.000 0.821 36 D CB 0.358 41.117 40.800 -0.069 0.000 1.072 36 D HN 0.008 nan 8.370 nan 0.000 0.518 37 K N 0.494 120.898 120.400 0.007 0.000 4.450 37 K HA 0.110 4.430 4.320 -0.000 0.000 0.247 37 K C 1.820 178.543 176.600 0.206 0.000 1.242 37 K CA 0.069 56.424 56.287 0.114 0.000 1.820 37 K CB -0.585 32.035 32.500 0.199 0.000 2.701 37 K HN 0.085 nan 8.250 nan 0.000 0.569 38 H N 1.363 120.490 119.070 0.095 0.000 2.521 38 H HA 0.118 4.673 4.556 -0.000 0.000 0.286 38 H C -0.128 175.258 175.328 0.098 0.000 1.034 38 H CA 0.860 56.974 56.048 0.110 0.000 1.278 38 H CB 0.149 29.953 29.762 0.070 0.000 1.386 38 H HN 0.351 nan 8.280 nan 0.000 0.567 39 E N 0.640 120.686 120.200 -0.256 0.000 3.157 39 E HA 0.102 4.452 4.350 -0.000 0.000 0.203 39 E C 0.369 176.852 176.600 -0.194 0.000 0.982 39 E CA -0.441 55.853 56.400 -0.176 0.000 1.217 39 E CB -0.030 29.547 29.700 -0.206 0.000 1.123 39 E HN 0.400 nan 8.360 nan 0.000 0.457 40 F N 0.185 119.998 119.950 -0.229 0.000 2.216 40 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 40 F C 1.053 176.816 175.800 -0.061 0.000 1.085 40 F CA 0.425 58.287 58.000 -0.230 0.000 1.326 40 F CB -0.682 38.160 39.000 -0.263 0.000 1.027 40 F HN 0.011 nan 8.300 nan 0.000 0.497 41 H N 2.749 121.277 119.070 -0.903 0.000 3.173 41 H HA -0.073 4.483 4.556 -0.000 0.000 0.311 41 H C 0.350 175.618 175.328 -0.100 0.000 0.972 41 H CA 0.929 56.641 56.048 -0.561 0.000 1.384 41 H CB -0.555 28.873 29.762 -0.557 0.000 1.349 41 H HN 0.503 nan 8.280 nan 0.000 0.582 42 N N 1.767 120.511 118.700 0.074 0.000 2.727 42 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 42 N C -1.034 174.452 175.510 -0.040 0.000 1.040 42 N CA 0.236 53.300 53.050 0.022 0.000 0.712 42 N CB -0.964 37.503 38.487 -0.034 0.000 0.912 42 N HN 0.630 nan 8.380 nan 0.000 0.545 43 H N -0.457 118.626 119.070 0.021 0.000 2.851 43 H HA 0.279 4.835 4.556 -0.000 0.000 0.372 43 H C -0.477 174.869 175.328 0.031 0.000 1.158 43 H CA -0.748 55.311 56.048 0.018 0.000 1.159 43 H CB 1.068 30.843 29.762 0.021 0.000 1.757 43 H HN 0.021 nan 8.280 nan 0.000 0.546 44 E N 3.376 123.655 120.200 0.131 0.000 2.413 44 E HA 0.076 4.425 4.350 -0.000 0.000 0.263 44 E C -2.074 174.584 176.600 0.097 0.000 1.015 44 E CA -1.360 55.091 56.400 0.084 0.000 0.916 44 E CB 0.294 30.027 29.700 0.054 0.000 0.947 44 E HN 0.432 nan 8.360 nan 0.000 0.440 45 P HA 0.113 nan 4.420 nan 0.000 0.275 45 P C 0.147 177.467 177.300 0.033 0.000 1.228 45 P CA -0.178 62.951 63.100 0.049 0.000 0.786 45 P CB 0.676 32.396 31.700 0.033 0.000 0.927 46 L N 1.224 122.458 121.223 0.018 0.000 2.492 46 L HA 0.428 4.768 4.340 -0.000 0.000 0.280 46 L C 1.311 178.186 176.870 0.009 0.000 1.240 46 L CA 0.914 55.760 54.840 0.009 0.000 0.831 46 L CB -0.669 41.386 42.059 -0.006 0.000 1.100 46 L HN 0.817 nan 8.230 nan 0.000 0.505 47 G N 1.185 109.991 108.800 0.010 0.000 2.357 47 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.643 47 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.643 47 G C -1.539 173.370 174.900 0.015 0.000 1.358 47 G CA -0.958 44.148 45.100 0.010 0.000 0.986 47 G HN 0.476 nan 8.290 nan 0.000 0.620 48 K N -0.366 120.044 120.400 0.017 0.000 2.123 48 K HA 0.754 5.074 4.320 -0.000 0.000 0.259 48 K C -0.428 176.189 176.600 0.028 0.000 0.960 48 K CA -0.669 55.632 56.287 0.023 0.000 0.872 48 K CB 1.965 34.481 32.500 0.026 0.000 1.079 48 K HN 0.609 nan 8.250 nan 0.000 0.440 49 S N 1.096 116.815 115.700 0.033 0.000 2.736 49 S HA 0.578 5.048 4.470 -0.000 0.000 0.285 49 S C -0.169 174.462 174.600 0.052 0.000 1.163 49 S CA 0.305 58.527 58.200 0.037 0.000 1.025 49 S CB 0.696 63.910 63.200 0.023 0.000 1.030 49 S HN 0.972 nan 8.310 nan 0.000 0.486 50 G N 3.748 112.602 108.800 0.090 0.000 2.645 50 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.246 50 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.246 50 G C -0.547 174.492 174.900 0.232 0.000 1.322 50 G CA 0.409 45.605 45.100 0.161 0.000 0.898 50 G HN 1.897 nan 8.290 nan 0.000 0.573 51 F N -2.145 117.806 119.950 0.003 0.000 2.692 51 F HA 0.917 5.444 4.527 -0.000 0.000 0.320 51 F C -0.490 175.311 175.800 0.003 0.000 1.123 51 F CA -1.418 56.584 58.000 0.003 0.000 0.961 51 F CB 1.490 40.492 39.000 0.003 0.000 1.383 51 F HN 0.602 nan 8.300 nan 0.000 0.483 52 K N 1.209 121.561 120.400 -0.081 0.000 2.375 52 K HA 0.541 4.861 4.320 -0.000 0.000 0.249 52 K C -1.188 175.412 176.600 0.001 0.000 0.942 52 K CA -1.053 55.123 56.287 -0.185 0.000 0.806 52 K CB 2.692 35.151 32.500 -0.070 0.000 1.227 52 K HN 0.618 nan 8.250 nan 0.000 0.430 53 R N 2.127 122.594 120.500 -0.054 0.000 2.428 53 R HA 0.283 4.623 4.340 -0.000 0.000 0.294 53 R C -2.259 174.063 176.300 0.038 0.000 1.000 53 R CA -1.951 54.191 56.100 0.069 0.000 0.960 53 R CB 0.493 30.827 30.300 0.057 0.000 1.076 53 R HN 0.409 nan 8.270 nan 0.000 0.475 54 P HA -0.135 nan 4.420 nan 0.000 0.260 54 P C -0.097 177.213 177.300 0.017 0.000 1.172 54 P CA 0.481 63.601 63.100 0.033 0.000 0.760 54 P CB 0.622 32.344 31.700 0.036 0.000 0.773 55 Q N 3.044 122.848 119.800 0.007 0.000 2.118 55 Q HA -0.238 4.102 4.340 -0.000 0.000 0.211 55 Q C 1.688 177.689 176.000 0.002 0.000 0.998 55 Q CA 2.282 58.084 55.803 -0.001 0.000 0.872 55 Q CB -0.397 28.339 28.738 -0.004 0.000 0.925 55 Q HN 0.643 nan 8.270 nan 0.000 0.414 56 K N -0.079 120.325 120.400 0.007 0.000 2.551 56 K HA 0.048 4.368 4.320 -0.000 0.000 0.192 56 K C 0.954 177.562 176.600 0.014 0.000 1.027 56 K CA 0.562 56.854 56.287 0.008 0.000 1.059 56 K CB 0.458 32.963 32.500 0.009 0.000 0.831 56 K HN -0.016 nan 8.250 nan 0.000 0.508 57 V N 0.946 120.871 119.914 0.018 0.000 3.528 57 V HA 0.050 4.170 4.120 -0.000 0.000 0.294 57 V C 0.134 176.244 176.094 0.026 0.000 1.404 57 V CA -0.130 62.185 62.300 0.026 0.000 1.065 57 V CB -0.097 31.747 31.823 0.035 0.000 0.904 57 V HN 0.309 nan 8.190 nan 0.000 0.435 58 Q N 0.970 120.779 119.800 0.014 0.000 2.257 58 Q HA 0.439 4.779 4.340 -0.000 0.000 0.255 58 Q C -0.493 175.511 176.000 0.006 0.000 0.920 58 Q CA -0.082 55.726 55.803 0.007 0.000 0.927 58 Q CB 1.869 30.601 28.738 -0.010 0.000 1.229 58 Q HN 0.485 nan 8.270 nan 0.000 0.433 59 E N 1.784 121.995 120.200 0.017 0.000 2.216 59 E HA 0.162 4.512 4.350 -0.000 0.000 0.279 59 E C -0.965 175.605 176.600 -0.049 0.000 0.997 59 E CA -0.331 56.078 56.400 0.015 0.000 0.817 59 E CB 1.365 31.128 29.700 0.104 0.000 1.096 59 E HN 0.392 nan 8.360 nan 0.000 0.393 60 E N 2.231 122.361 120.200 -0.118 0.000 2.145 60 E HA 0.449 4.799 4.350 -0.000 0.000 0.262 60 E C -1.498 174.899 176.600 -0.339 0.000 0.883 60 E CA -0.715 55.582 56.400 -0.172 0.000 0.748 60 E CB 1.114 30.742 29.700 -0.119 0.000 1.140 60 E HN 0.541 nan 8.360 nan 0.000 0.417 61 A N 3.281 125.842 122.820 -0.431 0.000 2.331 61 A HA 0.658 4.978 4.320 -0.000 0.000 0.283 61 A C -0.190 177.188 177.584 -0.344 0.000 1.142 61 A CA -0.196 51.442 52.037 -0.665 0.000 0.812 61 A CB 1.046 19.654 19.000 -0.654 0.000 1.074 61 A HN 0.657 nan 8.150 nan 0.000 0.497 62 A N 2.616 125.251 122.820 -0.308 0.000 2.269 62 A HA 0.634 4.954 4.320 -0.000 0.000 0.302 62 A C 0.567 178.074 177.584 -0.128 0.000 1.266 62 A CA 0.196 52.132 52.037 -0.167 0.000 0.894 62 A CB -0.238 18.684 19.000 -0.130 0.000 1.147 62 A HN 1.375 nan 8.150 nan 0.000 0.537 63 T N 0.114 114.611 114.554 -0.096 0.000 2.942 63 T HA 0.790 5.140 4.350 -0.000 0.000 0.289 63 T C -0.361 174.305 174.700 -0.056 0.000 1.044 63 T CA -0.709 61.349 62.100 -0.071 0.000 1.023 63 T CB 1.407 70.242 68.868 -0.055 0.000 1.123 63 T HN 0.933 nan 8.240 nan 0.000 0.512 64 I N 0.296 120.836 120.570 -0.050 0.000 2.787 64 I HA 0.347 4.517 4.170 -0.000 0.000 0.294 64 I C -1.745 174.358 176.117 -0.023 0.000 1.365 64 I CA -0.784 60.494 61.300 -0.037 0.000 1.029 64 I CB 2.168 40.144 38.000 -0.040 0.000 1.313 64 I HN 0.685 nan 8.210 nan 0.000 0.431 65 D N 5.728 126.122 120.400 -0.011 0.000 2.225 65 D HA 0.197 4.837 4.640 -0.000 0.000 0.249 65 D C 1.355 177.663 176.300 0.013 0.000 1.052 65 D CA -0.171 53.832 54.000 0.005 0.000 0.909 65 D CB 2.432 43.235 40.800 0.006 0.000 1.186 65 D HN 0.472 nan 8.370 nan 0.000 0.431 66 V N 1.924 121.858 119.914 0.033 0.000 2.380 66 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 66 V C 2.308 178.421 176.094 0.031 0.000 1.063 66 V CA 1.787 64.114 62.300 0.045 0.000 1.055 66 V CB -0.737 31.126 31.823 0.067 0.000 0.657 66 V HN 0.613 nan 8.190 nan 0.000 0.455 67 R N 0.647 121.163 120.500 0.026 0.000 2.119 67 R HA -0.281 4.059 4.340 -0.000 0.000 0.246 67 R C 2.468 178.772 176.300 0.007 0.000 1.146 67 R CA 2.360 58.473 56.100 0.021 0.000 0.962 67 R CB -0.439 29.871 30.300 0.017 0.000 0.863 67 R HN 0.797 nan 8.270 nan 0.000 0.442 68 E N 0.284 120.483 120.200 -0.002 0.000 2.047 68 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 68 E C 2.074 178.656 176.600 -0.031 0.000 0.987 68 E CA 1.400 57.790 56.400 -0.017 0.000 0.799 68 E CB -0.075 29.614 29.700 -0.019 0.000 0.752 68 E HN 0.436 nan 8.360 nan 0.000 0.449 69 I N 1.101 121.655 120.570 -0.028 0.000 2.058 69 I HA -0.293 3.877 4.170 -0.000 0.000 0.235 69 I C 2.404 178.469 176.117 -0.087 0.000 1.053 69 I CA 1.787 63.057 61.300 -0.050 0.000 1.313 69 I CB -0.508 37.480 38.000 -0.020 0.000 1.039 69 I HN 0.142 nan 8.210 nan 0.000 0.396 70 D N 0.815 121.187 120.400 -0.047 0.000 2.172 70 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 70 D C 2.008 178.273 176.300 -0.059 0.000 0.999 70 D CA 1.446 55.421 54.000 -0.040 0.000 0.856 70 D CB 0.005 40.855 40.800 0.084 0.000 0.934 70 D HN 0.342 nan 8.370 nan 0.000 0.453 71 E N -0.944 119.238 120.200 -0.030 0.000 2.418 71 E HA -0.049 4.300 4.350 -0.000 0.000 0.197 71 E C 0.515 177.073 176.600 -0.070 0.000 1.026 71 E CA 0.431 56.818 56.400 -0.021 0.000 0.862 71 E CB 0.117 29.811 29.700 -0.010 0.000 0.799 71 E HN 0.386 nan 8.360 nan 0.000 0.518 72 N N 0.067 118.692 118.700 -0.125 0.000 2.241 72 N HA 0.003 4.743 4.740 -0.000 0.000 0.238 72 N C 1.521 176.878 175.510 -0.254 0.000 1.244 72 N CA 0.236 53.197 53.050 -0.148 0.000 0.880 72 N CB 1.195 39.620 38.487 -0.103 0.000 1.179 72 N HN 0.016 nan 8.380 nan 0.000 0.513 73 V N -0.359 119.306 119.914 -0.415 0.000 2.282 73 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 73 V C 2.656 178.314 176.094 -0.727 0.000 1.057 73 V CA 2.464 64.340 62.300 -0.707 0.000 1.032 73 V CB -1.754 29.351 31.823 -1.196 0.000 0.645 73 V HN 0.326 nan 8.190 nan 0.000 0.447 74 T N -0.151 114.090 114.554 -0.522 0.000 2.701 74 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 74 T C 1.986 176.586 174.700 -0.166 0.000 1.040 74 T CA 1.763 63.698 62.100 -0.275 0.000 1.147 74 T CB -0.891 67.919 68.868 -0.097 0.000 0.865 74 T HN 0.466 nan 8.240 nan 0.000 0.426 75 L N 0.528 121.666 121.223 -0.141 0.000 2.197 75 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 75 L C 1.712 178.526 176.870 -0.092 0.000 1.095 75 L CA 1.038 55.824 54.840 -0.091 0.000 0.764 75 L CB -0.964 41.047 42.059 -0.080 0.000 0.897 75 L HN 0.301 nan 8.230 nan 0.000 0.436 76 L N 0.636 121.776 121.223 -0.139 0.000 2.873 76 L HA 0.171 4.511 4.340 -0.000 0.000 0.236 76 L C 1.910 178.728 176.870 -0.087 0.000 1.375 76 L CA -0.483 54.290 54.840 -0.112 0.000 1.239 76 L CB -0.107 41.867 42.059 -0.141 0.000 1.603 76 L HN 0.102 nan 8.230 nan 0.000 0.430 77 A N 0.637 123.426 122.820 -0.052 0.000 2.131 77 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 77 A C 2.024 179.615 177.584 0.011 0.000 1.158 77 A CA 1.442 53.476 52.037 -0.005 0.000 0.665 77 A CB -0.108 18.896 19.000 0.006 0.000 0.795 77 A HN 0.542 nan 8.150 nan 0.000 0.460 78 A N -0.226 122.592 122.820 -0.004 0.000 2.503 78 A HA 0.366 4.685 4.320 -0.000 0.000 0.263 78 A C -0.473 177.116 177.584 0.008 0.000 1.360 78 A CA -0.089 51.950 52.037 0.004 0.000 0.969 78 A CB -0.110 18.888 19.000 -0.003 0.000 1.000 78 A HN 0.294 nan 8.150 nan 0.000 0.530 79 D N 0.749 121.159 120.400 0.017 0.000 2.616 79 D HA 0.203 4.843 4.640 -0.000 0.000 0.238 79 D C -1.477 174.867 176.300 0.072 0.000 1.354 79 D CA -0.381 53.636 54.000 0.028 0.000 0.970 79 D CB 0.971 41.772 40.800 0.002 0.000 1.369 79 D HN 0.112 nan 8.370 nan 0.000 0.585 80 D N 0.485 120.928 120.400 0.072 0.000 5.509 80 D HA -0.138 4.502 4.640 -0.000 0.000 0.121 80 D C 0.498 176.889 176.300 0.151 0.000 0.991 80 D CA 0.865 54.918 54.000 0.088 0.000 0.640 80 D CB 0.512 41.352 40.800 0.068 0.000 1.258 80 D HN 0.063 nan 8.370 nan 0.000 0.696 81 V N 1.798 121.786 119.914 0.124 0.000 2.908 81 V HA 0.390 4.510 4.120 -0.000 0.000 0.369 81 V C 1.008 177.074 176.094 -0.046 0.000 1.259 81 V CA -0.268 62.092 62.300 0.101 0.000 1.406 81 V CB -0.140 31.735 31.823 0.086 0.000 1.475 81 V HN 0.734 nan 8.190 nan 0.000 0.587 82 A N 1.709 124.522 122.820 -0.011 0.000 2.583 82 A HA 0.228 4.548 4.320 -0.000 0.000 0.231 82 A C 1.078 178.604 177.584 -0.097 0.000 1.065 82 A CA 0.461 52.476 52.037 -0.036 0.000 0.760 82 A CB -0.015 18.983 19.000 -0.003 0.000 1.001 82 A HN 1.000 nan 8.150 nan 0.000 0.509 90 R N 1.574 122.209 120.500 0.226 0.000 2.483 90 R HA 0.780 5.120 4.340 -0.000 0.000 0.303 90 R C -2.425 173.940 176.300 0.109 0.000 0.987 90 R CA -0.468 55.710 56.100 0.130 0.000 0.881 90 R CB 2.057 32.407 30.300 0.083 0.000 1.177 90 R HN 0.673 nan 8.270 nan 0.000 0.451 91 V N 3.532 123.499 119.914 0.090 0.000 2.789 91 V HA 0.330 4.450 4.120 -0.000 0.000 0.311 91 V C -1.245 174.888 176.094 0.066 0.000 1.073 91 V CA -0.754 61.583 62.300 0.061 0.000 0.921 91 V CB 2.112 33.954 31.823 0.031 0.000 1.009 91 V HN 0.770 nan 8.190 nan 0.000 0.426 92 D N 4.664 125.094 120.400 0.050 0.000 2.441 92 D HA 0.213 4.853 4.640 -0.000 0.000 0.221 92 D C 1.208 177.528 176.300 0.032 0.000 1.156 92 D CA 0.056 54.087 54.000 0.051 0.000 0.896 92 D CB 1.525 42.349 40.800 0.040 0.000 1.028 92 D HN 0.375 nan 8.370 nan 0.000 0.509 93 V N 5.140 125.075 119.914 0.034 0.000 2.311 93 V HA -0.350 3.770 4.120 -0.000 0.000 0.256 93 V C 2.536 178.623 176.094 -0.012 0.000 1.077 93 V CA 1.871 64.171 62.300 0.000 0.000 1.067 93 V CB -0.537 31.266 31.823 -0.033 0.000 0.659 93 V HN 0.596 nan 8.190 nan 0.000 0.451 94 R N 0.035 120.532 120.500 -0.005 0.000 2.174 94 R HA -0.205 4.134 4.340 -0.000 0.000 0.253 94 R C 1.740 178.036 176.300 -0.007 0.000 1.165 94 R CA 1.849 57.945 56.100 -0.006 0.000 0.984 94 R CB -0.377 29.928 30.300 0.008 0.000 0.873 94 R HN 0.657 nan 8.270 nan 0.000 0.456 95 D N -0.852 119.546 120.400 -0.003 0.000 2.339 95 D HA 0.002 4.642 4.640 -0.000 0.000 0.217 95 D C 1.343 177.636 176.300 -0.012 0.000 1.050 95 D CA 0.464 54.461 54.000 -0.005 0.000 0.856 95 D CB 0.636 41.437 40.800 0.001 0.000 0.922 95 D HN 0.096 nan 8.370 nan 0.000 0.518 96 V N 0.330 120.234 119.914 -0.017 0.000 2.788 96 V HA -0.003 4.117 4.120 -0.000 0.000 0.241 96 V C 1.141 177.218 176.094 -0.028 0.000 1.083 96 V CA 0.300 62.586 62.300 -0.024 0.000 1.103 96 V CB 0.525 32.332 31.823 -0.026 0.000 0.800 96 V HN -0.091 nan 8.190 nan 0.000 0.476 97 V N 2.808 122.703 119.914 -0.031 0.000 2.425 97 V HA 0.045 4.165 4.120 -0.000 0.000 0.276 97 V C 0.639 176.712 176.094 -0.035 0.000 1.017 97 V CA -0.025 62.252 62.300 -0.037 0.000 1.062 97 V CB -0.455 31.340 31.823 -0.046 0.000 0.997 97 V HN 0.517 nan 8.190 nan 0.000 0.476 98 E N 3.740 123.920 120.200 -0.034 0.000 2.416 98 E HA 0.148 4.498 4.350 -0.000 0.000 0.254 98 E C 0.574 177.152 176.600 -0.037 0.000 1.241 98 E CA -0.055 56.327 56.400 -0.031 0.000 0.969 98 E CB 0.189 29.871 29.700 -0.029 0.000 0.999 98 E HN 0.807 nan 8.360 nan 0.000 0.481 99 E N -1.576 118.603 120.200 -0.034 0.000 2.722 99 E HA -0.299 4.051 4.350 -0.000 0.000 0.265 99 E C 0.233 176.804 176.600 -0.047 0.000 1.081 99 E CA 0.515 56.891 56.400 -0.040 0.000 0.781 99 E CB -1.717 27.956 29.700 -0.045 0.000 1.372 99 E HN 0.509 nan 8.360 nan 0.000 0.423 100 A N 0.061 122.857 122.820 -0.040 0.000 2.275 100 A HA -0.013 4.307 4.320 -0.000 0.000 0.212 100 A C 1.552 179.117 177.584 -0.032 0.000 1.201 100 A CA 0.597 52.609 52.037 -0.042 0.000 0.843 100 A CB 0.204 19.184 19.000 -0.033 0.000 0.873 100 A HN 0.302 nan 8.150 nan 0.000 0.492 101 D N 1.717 122.100 120.400 -0.028 0.000 2.083 101 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 101 D C 0.644 176.930 176.300 -0.023 0.000 0.980 101 D CA 1.514 55.502 54.000 -0.021 0.000 0.851 101 D CB -0.693 40.096 40.800 -0.018 0.000 0.997 101 D HN 0.622 nan 8.370 nan 0.000 0.449 102 D N 1.098 121.481 120.400 -0.029 0.000 2.338 102 D HA 0.137 4.777 4.640 -0.000 0.000 0.239 102 D C 0.329 176.601 176.300 -0.047 0.000 1.095 102 D CA -0.083 53.898 54.000 -0.031 0.000 0.888 102 D CB -0.268 40.515 40.800 -0.029 0.000 0.899 102 D HN 0.055 nan 8.370 nan 0.000 0.525 103 A N 0.541 123.327 122.820 -0.058 0.000 2.371 103 A HA 0.084 4.404 4.320 -0.000 0.000 0.257 103 A C 0.983 178.514 177.584 -0.088 0.000 1.089 103 A CA -0.449 51.529 52.037 -0.098 0.000 0.794 103 A CB 0.727 19.661 19.000 -0.110 0.000 1.029 103 A HN 0.007 nan 8.150 nan 0.000 0.488 104 D N -0.599 119.711 120.400 -0.149 0.000 2.323 104 D HA 0.090 4.730 4.640 -0.000 0.000 0.209 104 D C -0.676 175.663 176.300 0.064 0.000 0.973 104 D CA 1.460 55.423 54.000 -0.061 0.000 0.874 104 D CB 0.057 40.813 40.800 -0.072 0.000 0.930 104 D HN 0.584 nan 8.370 nan 0.000 0.521 105 Y N -3.888 116.395 120.300 -0.029 0.000 2.860 105 Y HA 0.249 4.798 4.550 -0.000 0.000 0.389 105 Y C -1.951 173.916 175.900 -0.056 0.000 1.143 105 Y CA -1.379 56.698 58.100 -0.037 0.000 1.330 105 Y CB 0.169 38.609 38.460 -0.033 0.000 1.481 105 Y HN -0.337 nan 8.280 nan 0.000 0.511 106 V N 3.154 123.161 119.914 0.156 0.000 2.427 106 V HA 0.574 4.694 4.120 -0.000 0.000 0.286 106 V C -0.284 175.838 176.094 0.046 0.000 1.034 106 V CA -0.675 61.643 62.300 0.030 0.000 0.893 106 V CB 1.412 33.219 31.823 -0.027 0.000 0.982 106 V HN 0.749 nan 8.190 nan 0.000 0.452 107 K N 3.771 124.162 120.400 -0.014 0.000 2.397 107 K HA 0.686 5.006 4.320 -0.000 0.000 0.253 107 K C -1.539 174.960 176.600 -0.168 0.000 0.932 107 K CA -0.568 55.668 56.287 -0.085 0.000 0.795 107 K CB 2.226 34.780 32.500 0.091 0.000 1.159 107 K HN 0.455 nan 8.250 nan 0.000 0.424 108 V N 5.784 125.505 119.914 -0.321 0.000 2.465 108 V HA 0.336 4.456 4.120 -0.000 0.000 0.279 108 V C 0.041 176.105 176.094 -0.049 0.000 1.045 108 V CA -0.665 61.522 62.300 -0.190 0.000 0.938 108 V CB 1.075 32.765 31.823 -0.222 0.000 0.986 108 V HN 0.686 nan 8.190 nan 0.000 0.467 109 L N 3.411 124.631 121.223 -0.005 0.000 2.334 109 L HA 0.635 4.975 4.340 -0.000 0.000 0.270 109 L C 1.104 178.002 176.870 0.047 0.000 1.018 109 L CA -0.538 54.317 54.840 0.026 0.000 0.811 109 L CB 1.525 43.590 42.059 0.011 0.000 1.271 109 L HN 0.737 nan 8.230 nan 0.000 0.443 110 G N 1.091 109.923 108.800 0.054 0.000 3.943 110 G HA2 0.469 4.428 3.960 -0.000 0.000 0.275 110 G HA3 0.469 4.428 3.960 -0.000 0.000 0.275 110 G C 0.030 174.954 174.900 0.039 0.000 1.234 110 G CA -0.086 45.048 45.100 0.056 0.000 1.522 110 G HN 0.606 nan 8.290 nan 0.000 0.636 111 A N 0.438 123.276 122.820 0.031 0.000 2.274 111 A HA 0.894 5.214 4.320 -0.000 0.000 0.309 111 A C 0.880 178.478 177.584 0.024 0.000 1.226 111 A CA 0.327 52.378 52.037 0.023 0.000 0.853 111 A CB 0.460 19.469 19.000 0.015 0.000 1.146 111 A HN 1.901 nan 8.150 nan 0.000 0.518 112 G N 1.670 110.483 108.800 0.023 0.000 2.526 112 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.250 112 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.250 112 G C -0.555 174.363 174.900 0.029 0.000 1.289 112 G CA -0.308 44.806 45.100 0.024 0.000 0.947 112 G HN 0.960 nan 8.290 nan 0.000 0.517 113 Q N -1.659 118.160 119.800 0.032 0.000 2.194 113 Q HA 0.712 5.052 4.340 -0.000 0.000 0.245 113 Q C -0.450 175.582 176.000 0.053 0.000 0.993 113 Q CA -0.869 54.956 55.803 0.036 0.000 0.930 113 Q CB 2.303 31.058 28.738 0.029 0.000 1.238 113 Q HN 0.739 nan 8.270 nan 0.000 0.486 114 V N 1.447 121.396 119.914 0.058 0.000 2.445 114 V HA 0.313 4.433 4.120 -0.000 0.000 0.283 114 V C -0.519 175.620 176.094 0.076 0.000 1.014 114 V CA -0.611 61.742 62.300 0.088 0.000 0.852 114 V CB 1.120 32.993 31.823 0.084 0.000 1.021 114 V HN 0.673 nan 8.190 nan 0.000 0.435 115 R N 3.156 123.708 120.500 0.087 0.000 2.893 115 R HA 0.465 4.805 4.340 -0.000 0.000 0.317 115 R C -0.234 175.877 176.300 -0.316 0.000 1.239 115 R CA -0.154 55.901 56.100 -0.075 0.000 1.128 115 R CB 0.080 30.311 30.300 -0.116 0.000 1.377 115 R HN 0.716 nan 8.270 nan 0.000 0.583 116 H N 0.101 119.220 119.070 0.082 0.000 3.014 116 H HA 0.073 4.629 4.556 -0.000 0.000 0.337 116 H C -0.892 174.505 175.328 0.114 0.000 1.320 116 H CA -0.953 55.176 56.048 0.134 0.000 1.128 116 H CB 1.722 31.608 29.762 0.208 0.000 1.862 116 H HN 0.253 nan 8.280 nan 0.000 0.536 117 E N 2.422 122.769 120.200 0.246 0.000 2.001 117 E HA 0.442 4.792 4.350 -0.000 0.000 0.279 117 E C -0.674 176.035 176.600 0.183 0.000 1.045 117 E CA -0.384 56.102 56.400 0.143 0.000 0.833 117 E CB 0.689 30.429 29.700 0.067 0.000 1.077 117 E HN 0.223 nan 8.360 nan 0.000 0.397 118 L N 2.734 124.054 121.223 0.161 0.000 2.331 118 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 118 L C -0.102 176.827 176.870 0.098 0.000 1.022 118 L CA -0.884 54.050 54.840 0.156 0.000 0.812 118 L CB 2.090 44.235 42.059 0.143 0.000 1.257 118 L HN 0.488 nan 8.230 nan 0.000 0.435 119 T N 3.830 118.442 114.554 0.098 0.000 2.963 119 T HA 0.514 4.864 4.350 -0.000 0.000 0.343 119 T C -0.258 174.494 174.700 0.087 0.000 1.146 119 T CA -0.378 61.761 62.100 0.064 0.000 1.016 119 T CB 0.248 69.147 68.868 0.051 0.000 1.046 119 T HN 0.239 nan 8.240 nan 0.000 0.496 120 L N 3.909 125.193 121.223 0.102 0.000 2.307 120 L HA 0.623 4.963 4.340 -0.000 0.000 0.282 120 L C -0.155 176.873 176.870 0.263 0.000 1.051 120 L CA -0.864 54.094 54.840 0.196 0.000 0.804 120 L CB 1.317 43.570 42.059 0.324 0.000 1.197 120 L HN 0.482 nan 8.230 nan 0.000 0.431 121 I N 3.057 123.776 120.570 0.248 0.000 2.382 121 I HA 0.681 4.851 4.170 -0.000 0.000 0.285 121 I C -0.078 176.172 176.117 0.222 0.000 1.007 121 I CA -0.115 61.334 61.300 0.249 0.000 1.142 121 I CB 1.567 39.645 38.000 0.130 0.000 1.289 121 I HN 0.735 nan 8.210 nan 0.000 0.453 122 A N 4.526 127.519 122.820 0.288 0.000 2.583 122 A HA 0.480 4.799 4.320 -0.000 0.000 0.289 122 A C -0.133 177.451 177.584 -0.000 0.000 1.151 122 A CA -0.579 51.431 52.037 -0.046 0.000 0.695 122 A CB 1.324 20.009 19.000 -0.525 0.000 1.290 122 A HN 0.614 nan 8.150 nan 0.000 0.419 123 D N -0.209 120.150 120.400 -0.069 0.000 2.277 123 D HA 0.103 4.743 4.640 -0.000 0.000 0.208 123 D C -0.492 175.764 176.300 -0.073 0.000 0.962 123 D CA 1.530 55.517 54.000 -0.022 0.000 0.865 123 D CB 0.413 41.226 40.800 0.021 0.000 0.939 123 D HN 0.542 nan 8.370 nan 0.000 0.510 124 D N -1.621 118.648 120.400 -0.217 0.000 2.654 124 D HA 0.347 4.987 4.640 -0.000 0.000 0.231 124 D C -1.774 174.258 176.300 -0.447 0.000 1.239 124 D CA -0.554 53.353 54.000 -0.155 0.000 0.790 124 D CB 1.299 42.032 40.800 -0.110 0.000 1.480 124 D HN -0.305 nan 8.370 nan 0.000 0.442 125 F N 0.515 120.475 119.950 0.017 0.000 2.601 125 F HA 0.488 5.015 4.527 -0.000 0.000 0.309 125 F C 0.540 176.352 175.800 0.020 0.000 1.089 125 F CA -0.849 57.165 58.000 0.023 0.000 0.940 125 F CB 2.023 41.033 39.000 0.017 0.000 1.273 125 F HN 0.232 nan 8.300 nan 0.000 0.450 126 S N -0.134 115.682 115.700 0.192 0.000 2.652 126 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 126 S C 0.996 175.666 174.600 0.116 0.000 1.243 126 S CA -0.482 57.789 58.200 0.119 0.000 0.999 126 S CB 1.501 64.750 63.200 0.081 0.000 0.973 126 S HN 0.854 nan 8.310 nan 0.000 0.544 127 E N 1.390 121.635 120.200 0.075 0.000 2.058 127 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 127 E C 2.001 178.633 176.600 0.053 0.000 0.997 127 E CA 1.410 57.843 56.400 0.055 0.000 0.801 127 E CB -0.996 28.727 29.700 0.038 0.000 0.746 127 E HN 0.908 nan 8.360 nan 0.000 0.450 128 G N 0.251 109.083 108.800 0.053 0.000 2.443 128 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 128 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 128 G C 1.569 176.506 174.900 0.063 0.000 1.131 128 G CA 0.792 45.921 45.100 0.048 0.000 0.775 128 G HN 0.410 nan 8.290 nan 0.000 0.547 129 A N 0.777 123.653 122.820 0.094 0.000 1.898 129 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 129 A C 2.402 180.051 177.584 0.109 0.000 1.181 129 A CA 1.582 53.698 52.037 0.132 0.000 0.620 129 A CB -0.335 18.796 19.000 0.219 0.000 0.819 129 A HN 0.334 nan 8.150 nan 0.000 0.442 130 R N -0.228 120.318 120.500 0.076 0.000 2.075 130 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 130 R C 2.217 178.518 176.300 0.001 0.000 1.140 130 R CA 1.755 57.851 56.100 -0.006 0.000 0.928 130 R CB -0.453 29.828 30.300 -0.032 0.000 0.834 130 R HN 0.675 nan 8.270 nan 0.000 0.429 131 E N 0.609 120.816 120.200 0.013 0.000 2.095 131 E HA -0.315 4.035 4.350 -0.000 0.000 0.212 131 E C 1.966 178.576 176.600 0.016 0.000 1.044 131 E CA 1.870 58.277 56.400 0.011 0.000 0.857 131 E CB -0.153 29.557 29.700 0.017 0.000 0.764 131 E HN 0.307 nan 8.360 nan 0.000 0.462 132 K N 0.368 120.786 120.400 0.029 0.000 2.032 132 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 132 K C 2.295 178.916 176.600 0.035 0.000 1.048 132 K CA 1.466 57.773 56.287 0.034 0.000 0.927 132 K CB -0.233 32.294 32.500 0.045 0.000 0.712 132 K HN 0.013 nan 8.250 nan 0.000 0.441 133 V N 1.966 121.902 119.914 0.037 0.000 2.295 133 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 133 V C 2.059 178.162 176.094 0.015 0.000 1.049 133 V CA 1.820 64.141 62.300 0.035 0.000 1.024 133 V CB -0.469 31.369 31.823 0.026 0.000 0.648 133 V HN 0.349 nan 8.190 nan 0.000 0.447 134 E N 0.589 120.786 120.200 -0.005 0.000 2.051 134 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 134 E C 2.199 178.799 176.600 -0.000 0.000 0.991 134 E CA 1.206 57.599 56.400 -0.011 0.000 0.799 134 E CB -0.505 29.180 29.700 -0.024 0.000 0.748 134 E HN 0.623 nan 8.360 nan 0.000 0.449 135 G N 0.480 109.283 108.800 0.005 0.000 2.708 135 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.210 135 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.210 135 G C 0.986 175.893 174.900 0.011 0.000 1.141 135 G CA 0.545 45.649 45.100 0.007 0.000 0.788 135 G HN 0.267 nan 8.290 nan 0.000 0.531 136 A N -0.514 122.317 122.820 0.019 0.000 2.594 136 A HA 0.572 4.892 4.320 -0.000 0.000 0.287 136 A C 1.465 179.066 177.584 0.028 0.000 1.227 136 A CA 0.687 52.739 52.037 0.026 0.000 0.952 136 A CB -0.213 18.813 19.000 0.044 0.000 1.161 136 A HN 1.418 nan 8.150 nan 0.000 0.524 137 G N -0.813 107.997 108.800 0.016 0.000 2.298 137 G HA2 0.149 4.109 3.960 -0.000 0.000 0.287 137 G HA3 0.149 4.109 3.960 -0.000 0.000 0.287 137 G C 0.483 175.394 174.900 0.019 0.000 1.075 137 G CA 0.452 45.559 45.100 0.012 0.000 0.960 137 G HN 1.541 nan 8.290 nan 0.000 0.502 138 G N -1.244 107.566 108.800 0.016 0.000 2.818 138 G HA2 0.995 4.955 3.960 -0.000 0.000 0.286 138 G HA3 0.995 4.955 3.960 -0.000 0.000 0.286 138 G C -0.235 174.659 174.900 -0.010 0.000 1.364 138 G CA 0.421 45.532 45.100 0.018 0.000 0.938 138 G HN 1.625 nan 8.290 nan 0.000 0.490 139 S N -1.906 113.783 115.700 -0.019 0.000 2.599 139 S HA 0.768 5.238 4.470 -0.000 0.000 0.287 139 S C -1.374 173.163 174.600 -0.105 0.000 1.105 139 S CA -0.810 57.355 58.200 -0.059 0.000 0.899 139 S CB 2.117 65.291 63.200 -0.044 0.000 1.100 139 S HN 0.808 nan 8.310 nan 0.000 0.482 140 V N 1.664 121.454 119.914 -0.206 0.000 2.409 140 V HA 0.415 4.535 4.120 -0.000 0.000 0.290 140 V C -0.708 175.168 176.094 -0.363 0.000 1.017 140 V CA -0.451 61.594 62.300 -0.425 0.000 0.841 140 V CB 1.289 32.623 31.823 -0.813 0.000 1.003 140 V HN 0.966 nan 8.190 nan 0.000 0.426 141 E N 4.028 124.121 120.200 -0.178 0.000 2.146 141 E HA 0.368 4.718 4.350 -0.000 0.000 0.282 141 E C -0.877 175.771 176.600 0.079 0.000 0.989 141 E CA -0.828 55.545 56.400 -0.046 0.000 0.799 141 E CB 2.149 31.860 29.700 0.019 0.000 1.088 141 E HN 0.371 nan 8.360 nan 0.000 0.397 142 L N 3.738 125.003 121.223 0.071 0.000 2.281 142 L HA 0.153 4.493 4.340 -0.000 0.000 0.285 142 L C 0.092 177.036 176.870 0.124 0.000 1.074 142 L CA 0.273 55.225 54.840 0.187 0.000 0.817 142 L CB 0.864 42.994 42.059 0.119 0.000 1.168 142 L HN 0.465 nan 8.230 nan 0.000 0.434 143 T N 3.621 118.256 114.554 0.136 0.000 2.709 143 T HA -0.063 4.287 4.350 -0.000 0.000 0.345 143 T C 1.055 175.784 174.700 0.049 0.000 1.086 143 T CA 0.113 62.259 62.100 0.078 0.000 1.084 143 T CB 0.262 69.168 68.868 0.063 0.000 1.000 143 T HN 0.616 nan 8.240 nan 0.000 0.549 144 D N 0.270 120.691 120.400 0.034 0.000 2.117 144 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 144 D C 2.195 178.503 176.300 0.014 0.000 0.982 144 D CA 0.749 54.762 54.000 0.022 0.000 0.828 144 D CB -0.051 40.761 40.800 0.019 0.000 0.967 144 D HN 0.373 nan 8.370 nan 0.000 0.464 145 L N 1.265 122.497 121.223 0.016 0.000 1.989 145 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 145 L C 2.402 179.262 176.870 -0.017 0.000 1.071 145 L CA 1.898 56.740 54.840 0.004 0.000 0.749 145 L CB -0.739 41.330 42.059 0.016 0.000 0.890 145 L HN 0.026 nan 8.230 nan 0.000 0.431 146 G N -0.615 108.182 108.800 -0.004 0.000 2.568 146 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 146 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 146 G C 0.865 175.760 174.900 -0.009 0.000 1.104 146 G CA 0.602 45.696 45.100 -0.010 0.000 0.738 146 G HN 0.600 nan 8.290 nan 0.000 0.574 147 E N 0.293 120.490 120.200 -0.004 0.000 2.545 147 E HA 0.120 4.469 4.350 -0.000 0.000 0.271 147 E C 0.976 177.565 176.600 -0.018 0.000 1.508 147 E CA -0.134 56.263 56.400 -0.005 0.000 1.774 147 E CB 0.087 29.789 29.700 0.003 0.000 1.460 147 E HN 0.634 nan 8.360 nan 0.000 0.449 148 E N 0.421 120.598 120.200 -0.039 0.000 2.251 148 E HA 0.046 4.396 4.350 -0.000 0.000 0.194 148 E C 0.397 176.974 176.600 -0.039 0.000 0.964 148 E CA -0.150 56.221 56.400 -0.048 0.000 0.868 148 E CB 0.363 30.009 29.700 -0.091 0.000 0.828 148 E HN 0.116 nan 8.360 nan 0.000 0.481 149 R N 2.168 122.646 120.500 -0.036 0.000 2.619 149 R HA -0.052 4.288 4.340 -0.000 0.000 0.268 149 R C 0.315 176.606 176.300 -0.014 0.000 0.990 149 R CA 0.826 56.913 56.100 -0.023 0.000 1.092 149 R CB 0.176 30.470 30.300 -0.010 0.000 0.935 149 R HN 0.286 nan 8.270 nan 0.000 0.415 150 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481