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 1vq4_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 0.000 174.693 174.700 -0.012 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2 S N 1.241 116.933 115.700 -0.013 0.000 2.713 2 S HA 0.533 5.003 4.470 -0.000 0.000 0.283 2 S C 1.307 175.895 174.600 -0.021 0.000 1.161 2 S CA -0.840 57.352 58.200 -0.014 0.000 0.999 2 S CB 1.754 64.948 63.200 -0.010 0.000 1.039 2 S HN 0.817 nan 8.310 nan 0.000 0.548 3 K N 0.882 121.270 120.400 -0.021 0.000 2.026 3 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 3 K C 2.019 178.593 176.600 -0.044 0.000 1.048 3 K CA 1.371 57.641 56.287 -0.029 0.000 0.929 3 K CB -0.302 32.186 32.500 -0.020 0.000 0.713 3 K HN 0.640 nan 8.250 nan 0.000 0.439 4 K N 0.562 120.944 120.400 -0.031 0.000 2.032 4 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 4 K C 2.067 178.636 176.600 -0.051 0.000 1.048 4 K CA 1.601 57.868 56.287 -0.034 0.000 0.927 4 K CB -0.093 32.405 32.500 -0.003 0.000 0.712 4 K HN -0.075 nan 8.250 nan 0.000 0.441 5 K N 1.200 121.580 120.400 -0.035 0.000 2.360 5 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 5 K C 1.355 177.926 176.600 -0.048 0.000 1.046 5 K CA 1.282 57.549 56.287 -0.032 0.000 0.945 5 K CB 0.075 32.563 32.500 -0.020 0.000 0.750 5 K HN 0.053 nan 8.250 nan 0.000 0.464 6 R N -0.609 119.851 120.500 -0.066 0.000 2.334 6 R HA 0.102 4.442 4.340 -0.000 0.000 0.216 6 R C 1.261 177.487 176.300 -0.122 0.000 0.905 6 R CA -0.013 56.043 56.100 -0.073 0.000 1.064 6 R CB 0.336 30.602 30.300 -0.056 0.000 1.046 6 R HN 0.168 nan 8.270 nan 0.000 0.508 7 Q N 0.583 120.256 119.800 -0.212 0.000 2.172 7 Q HA -0.002 4.338 4.340 -0.000 0.000 0.200 7 Q C 0.419 176.241 176.000 -0.297 0.000 0.964 7 Q CA 0.774 56.323 55.803 -0.423 0.000 0.855 7 Q CB 0.029 28.187 28.738 -0.968 0.000 0.918 7 Q HN 0.063 nan 8.270 nan 0.000 0.444 8 R N 0.754 121.176 120.500 -0.130 0.000 2.488 8 R HA 0.076 4.416 4.340 -0.000 0.000 0.317 8 R C 0.971 177.270 176.300 -0.003 0.000 0.941 8 R CA 1.135 57.234 56.100 -0.002 0.000 1.076 8 R CB -0.487 29.821 30.300 0.012 0.000 0.917 8 R HN 0.542 nan 8.270 nan 0.000 0.407 9 G N 1.154 109.975 108.800 0.036 0.000 2.218 9 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.216 9 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.216 9 G C 0.802 175.717 174.900 0.025 0.000 0.994 9 G CA 0.363 45.477 45.100 0.024 0.000 0.637 9 G HN 0.593 nan 8.290 nan 0.000 0.505 10 S N 0.152 115.867 115.700 0.025 0.000 2.496 10 S HA 0.215 4.685 4.470 -0.000 0.000 0.224 10 S C 1.606 176.257 174.600 0.085 0.000 0.996 10 S CA 1.405 59.624 58.200 0.032 0.000 0.927 10 S CB 0.225 63.417 63.200 -0.014 0.000 0.774 10 S HN 1.586 nan 8.310 nan 0.000 0.524 11 R N 0.253 120.834 120.500 0.134 0.000 1.242 11 R HA -0.275 4.065 4.340 -0.000 0.000 0.031 11 R C 1.302 177.692 176.300 0.149 0.000 0.958 11 R CA 2.578 58.745 56.100 0.112 0.000 1.982 11 R CB -2.666 27.662 30.300 0.046 0.000 0.179 11 R HN 0.642 nan 8.270 nan 0.000 0.729 12 T N -2.039 112.600 114.554 0.143 0.000 3.129 12 T HA 0.142 4.492 4.350 -0.000 0.000 0.251 12 T C 0.507 175.331 174.700 0.206 0.000 1.117 12 T CA 0.724 62.905 62.100 0.135 0.000 1.034 12 T CB -0.396 68.531 68.868 0.097 0.000 0.968 12 T HN 0.637 nan 8.240 nan 0.000 0.526 13 H N 1.255 120.338 119.070 0.023 0.000 2.594 13 H HA -0.222 4.334 4.556 -0.000 0.000 0.316 13 H C 1.537 176.880 175.328 0.024 0.000 1.107 13 H CA 0.366 56.426 56.048 0.021 0.000 1.133 13 H CB -1.616 28.160 29.762 0.022 0.000 1.459 13 H HN 0.802 nan 8.280 nan 0.000 0.411 14 G N -1.349 107.515 108.800 0.106 0.000 2.162 14 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.260 14 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.260 14 G C 1.122 176.069 174.900 0.078 0.000 0.976 14 G CA 0.449 45.591 45.100 0.071 0.000 0.655 14 G HN 0.806 nan 8.290 nan 0.000 0.533 15 G N -0.407 108.448 108.800 0.091 0.000 2.985 15 G HA2 0.542 4.502 3.960 -0.000 0.000 0.209 15 G HA3 0.542 4.502 3.960 -0.000 0.000 0.209 15 G C 1.555 176.491 174.900 0.060 0.000 1.165 15 G CA 1.512 46.664 45.100 0.086 0.000 0.776 15 G HN 2.046 nan 8.290 nan 0.000 0.541 16 G N -0.034 108.799 108.800 0.054 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 0.443 175.366 174.900 0.039 0.000 1.204 16 G CA 0.215 45.339 45.100 0.041 0.000 0.933 16 G HN 1.215 nan 8.290 nan 0.000 0.574 17 S N 0.973 116.688 115.700 0.024 0.000 2.563 17 S HA 0.134 4.604 4.470 -0.000 0.000 0.294 17 S C 1.745 176.362 174.600 0.028 0.000 1.279 17 S CA 0.962 59.184 58.200 0.037 0.000 1.069 17 S CB 0.189 63.391 63.200 0.003 0.000 0.828 17 S HN 1.724 nan 8.310 nan 0.000 0.497 18 H N 4.329 123.382 119.070 -0.028 0.000 2.566 18 H HA 0.057 4.613 4.556 -0.000 0.000 0.285 18 H C 0.805 176.099 175.328 -0.056 0.000 1.041 18 H CA 1.211 57.238 56.048 -0.036 0.000 1.207 18 H CB -0.039 29.708 29.762 -0.024 0.000 1.353 18 H HN 0.684 nan 8.280 nan 0.000 0.604 19 K N 0.003 120.150 120.400 -0.423 0.000 2.404 19 K HA 0.041 4.361 4.320 -0.000 0.000 0.194 19 K C 1.141 177.558 176.600 -0.305 0.000 1.023 19 K CA -0.109 55.914 56.287 -0.441 0.000 1.094 19 K CB 0.470 32.789 32.500 -0.303 0.000 0.841 19 K HN 0.260 nan 8.250 nan 0.000 0.523 20 N N 1.526 120.050 118.700 -0.294 0.000 2.178 20 N HA -0.048 4.692 4.740 -0.000 0.000 0.189 20 N C 0.400 175.529 175.510 -0.636 0.000 1.048 20 N CA 0.860 53.615 53.050 -0.491 0.000 0.855 20 N CB -0.089 38.150 38.487 -0.413 0.000 1.028 20 N HN 0.012 nan 8.380 nan 0.000 0.441 21 R N 2.131 122.432 120.500 -0.332 0.000 3.152 21 R HA 0.101 4.441 4.340 -0.000 0.000 0.209 21 R C 0.758 177.016 176.300 -0.069 0.000 1.649 21 R CA 0.239 56.276 56.100 -0.105 0.000 1.185 21 R CB 0.174 30.481 30.300 0.012 0.000 1.258 21 R HN 0.257 nan 8.270 nan 0.000 0.656 22 R N -0.138 120.318 120.500 -0.073 0.000 2.188 22 R HA 0.340 4.680 4.340 -0.000 0.000 0.118 22 R C 1.137 177.448 176.300 0.018 0.000 1.695 22 R CA -0.220 55.857 56.100 -0.038 0.000 1.482 22 R CB -0.143 30.116 30.300 -0.068 0.000 1.232 22 R HN 0.421 nan 8.270 nan 0.000 0.459 23 G N -0.687 108.128 108.800 0.025 0.000 2.641 23 G HA2 0.367 4.327 3.960 -0.000 0.000 0.239 23 G HA3 0.367 4.327 3.960 -0.000 0.000 0.239 23 G C 0.540 175.481 174.900 0.068 0.000 1.402 23 G CA 0.139 45.262 45.100 0.039 0.000 1.046 23 G HN 0.457 nan 8.290 nan 0.000 0.565 24 A N -0.926 121.925 122.820 0.052 0.000 2.131 24 A HA 0.098 4.418 4.320 -0.000 0.000 0.220 24 A C 2.427 180.053 177.584 0.070 0.000 1.158 24 A CA 2.124 54.194 52.037 0.055 0.000 0.665 24 A CB -0.889 18.135 19.000 0.041 0.000 0.795 24 A HN 0.997 nan 8.150 nan 0.000 0.460 25 G N -1.316 107.525 108.800 0.069 0.000 2.432 25 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.219 25 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.219 25 G C 1.426 176.398 174.900 0.119 0.000 1.135 25 G CA 1.227 46.368 45.100 0.069 0.000 0.767 25 G HN 0.723 nan 8.290 nan 0.000 0.550 26 H N 0.858 119.934 119.070 0.010 0.000 2.545 26 H HA 0.137 4.693 4.556 -0.000 0.000 0.282 26 H C 2.030 177.373 175.328 0.026 0.000 1.020 26 H CA 0.612 56.667 56.048 0.011 0.000 1.243 26 H CB 0.087 29.850 29.762 0.001 0.000 1.377 26 H HN 0.333 nan 8.280 nan 0.000 0.581 27 R N -1.187 119.331 120.500 0.030 0.000 2.543 27 R HA 0.239 4.579 4.340 -0.000 0.000 0.323 27 R C 0.918 177.252 176.300 0.057 0.000 1.002 27 R CA 0.347 56.433 56.100 -0.024 0.000 1.106 27 R CB 0.594 30.884 30.300 -0.017 0.000 1.280 27 R HN 0.301 nan 8.270 nan 0.000 0.549 28 G N 1.251 110.116 108.800 0.108 0.000 2.203 28 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.263 28 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.263 28 G C 0.396 175.455 174.900 0.265 0.000 1.012 28 G CA 0.310 45.541 45.100 0.218 0.000 0.749 28 G HN 0.796 nan 8.290 nan 0.000 0.512 29 G N -2.113 106.769 108.800 0.137 0.000 2.484 29 G HA2 0.356 4.316 3.960 -0.000 0.000 0.685 29 G HA3 0.356 4.316 3.960 -0.000 0.000 0.685 29 G C -0.498 174.442 174.900 0.066 0.000 1.294 29 G CA 0.044 45.209 45.100 0.110 0.000 0.879 29 G HN 0.889 nan 8.290 nan 0.000 0.646 30 R N 0.798 121.327 120.500 0.049 0.000 2.489 30 R HA 0.527 4.867 4.340 -0.000 0.000 0.287 30 R C 1.684 178.001 176.300 0.027 0.000 1.053 30 R CA 2.367 58.487 56.100 0.033 0.000 1.036 30 R CB 0.483 30.799 30.300 0.027 0.000 0.966 30 R HN 2.459 nan 8.270 nan 0.000 0.432 31 G N 3.127 111.941 108.800 0.023 0.000 2.629 31 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.313 31 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.313 31 G C 0.105 175.022 174.900 0.028 0.000 1.217 31 G CA 0.472 45.585 45.100 0.022 0.000 0.994 31 G HN 0.669 nan 8.290 nan 0.000 0.549 32 D N 2.569 122.983 120.400 0.023 0.000 2.370 32 D HA 0.472 5.112 4.640 -0.000 0.000 0.230 32 D C 1.338 177.609 176.300 -0.048 0.000 1.143 32 D CA 0.765 54.775 54.000 0.017 0.000 0.834 32 D CB -0.218 40.594 40.800 0.019 0.000 0.944 32 D HN 0.816 nan 8.370 nan 0.000 0.504 33 A N -0.266 122.543 122.820 -0.018 0.000 2.565 33 A HA 0.358 4.678 4.320 -0.000 0.000 0.237 33 A C 1.575 179.099 177.584 -0.100 0.000 1.053 33 A CA 0.843 52.873 52.037 -0.013 0.000 0.755 33 A CB 0.029 19.062 19.000 0.055 0.000 0.980 33 A HN 0.386 nan 8.150 nan 0.000 0.506 34 G N 1.990 110.728 108.800 -0.103 0.000 2.153 34 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.252 34 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.252 34 G C 0.712 175.408 174.900 -0.340 0.000 0.994 34 G CA 0.984 45.914 45.100 -0.282 0.000 0.698 34 G HN 1.593 nan 8.290 nan 0.000 0.521 35 R N 0.509 120.817 120.500 -0.321 0.000 2.328 35 R HA 0.110 4.450 4.340 -0.000 0.000 0.207 35 R C 1.510 177.629 176.300 -0.302 0.000 1.056 35 R CA 1.924 57.684 56.100 -0.568 0.000 1.016 35 R CB -0.214 29.497 30.300 -0.980 0.000 0.872 35 R HN 0.467 nan 8.270 nan 0.000 0.471 36 D N -1.407 118.902 120.400 -0.151 0.000 2.474 36 D HA 0.097 4.736 4.640 -0.000 0.000 0.213 36 D C 0.699 176.989 176.300 -0.016 0.000 1.120 36 D CA -0.111 53.851 54.000 -0.064 0.000 0.836 36 D CB 0.269 41.024 40.800 -0.075 0.000 1.019 36 D HN 0.014 nan 8.370 nan 0.000 0.507 37 K N 0.559 120.965 120.400 0.009 0.000 4.224 37 K HA 0.105 4.425 4.320 -0.000 0.000 0.207 37 K C 1.931 178.650 176.600 0.198 0.000 1.175 37 K CA 0.195 56.545 56.287 0.105 0.000 1.769 37 K CB -0.678 31.940 32.500 0.197 0.000 2.478 37 K HN 0.138 nan 8.250 nan 0.000 0.507 38 H N 1.282 120.413 119.070 0.101 0.000 2.524 38 H HA 0.120 4.676 4.556 -0.000 0.000 0.282 38 H C -0.040 175.347 175.328 0.098 0.000 1.016 38 H CA 0.816 56.932 56.048 0.114 0.000 1.270 38 H CB 0.141 29.950 29.762 0.078 0.000 1.394 38 H HN 0.353 nan 8.280 nan 0.000 0.568 39 E N 0.746 120.818 120.200 -0.213 0.000 2.869 39 E HA 0.096 4.446 4.350 -0.000 0.000 0.207 39 E C 0.533 177.108 176.600 -0.042 0.000 0.986 39 E CA -0.441 55.889 56.400 -0.118 0.000 1.131 39 E CB -0.066 29.558 29.700 -0.126 0.000 1.098 39 E HN 0.422 nan 8.360 nan 0.000 0.459 40 F N 0.611 120.462 119.950 -0.165 0.000 2.202 40 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 40 F C 1.105 176.911 175.800 0.011 0.000 1.082 40 F CA 0.542 58.477 58.000 -0.109 0.000 1.313 40 F CB -0.770 38.110 39.000 -0.201 0.000 1.024 40 F HN 0.003 nan 8.300 nan 0.000 0.495 41 H N 2.402 120.967 119.070 -0.841 0.000 3.152 41 H HA -0.076 4.480 4.556 -0.000 0.000 0.319 41 H C 0.452 175.660 175.328 -0.200 0.000 0.994 41 H CA 0.859 56.567 56.048 -0.567 0.000 1.370 41 H CB -0.488 28.939 29.762 -0.558 0.000 1.322 41 H HN 0.493 nan 8.280 nan 0.000 0.590 42 N N 1.090 119.785 118.700 -0.007 0.000 2.740 42 N HA -0.210 4.530 4.740 -0.000 0.000 0.248 42 N C -1.019 174.376 175.510 -0.191 0.000 1.062 42 N CA 0.365 53.367 53.050 -0.080 0.000 0.704 42 N CB -1.123 37.286 38.487 -0.129 0.000 0.968 42 N HN 0.642 nan 8.380 nan 0.000 0.547 43 H N -0.461 118.621 119.070 0.020 0.000 2.717 43 H HA 0.273 4.829 4.556 -0.000 0.000 0.366 43 H C -0.428 174.921 175.328 0.034 0.000 1.132 43 H CA -0.856 55.204 56.048 0.020 0.000 1.180 43 H CB 1.144 30.919 29.762 0.023 0.000 1.678 43 H HN 0.046 nan 8.280 nan 0.000 0.537 44 E N 3.686 123.979 120.200 0.154 0.000 2.398 44 E HA 0.064 4.414 4.350 -0.000 0.000 0.263 44 E C -2.069 174.589 176.600 0.097 0.000 1.046 44 E CA -1.447 55.010 56.400 0.094 0.000 0.908 44 E CB 0.403 30.141 29.700 0.063 0.000 0.963 44 E HN 0.435 nan 8.360 nan 0.000 0.431 45 P HA 0.089 nan 4.420 nan 0.000 0.272 45 P C 0.063 177.379 177.300 0.026 0.000 1.223 45 P CA -0.083 63.045 63.100 0.048 0.000 0.784 45 P CB 0.662 32.382 31.700 0.035 0.000 0.923 46 L N 0.920 122.148 121.223 0.008 0.000 2.479 46 L HA 0.464 4.804 4.340 -0.000 0.000 0.270 46 L C 1.316 178.187 176.870 0.001 0.000 1.236 46 L CA 0.852 55.691 54.840 -0.003 0.000 0.823 46 L CB -0.660 41.388 42.059 -0.018 0.000 1.098 46 L HN 0.822 nan 8.230 nan 0.000 0.500 47 G N 0.584 109.384 108.800 0.001 0.000 2.406 47 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.680 47 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.680 47 G C -1.463 173.442 174.900 0.009 0.000 1.338 47 G CA -0.942 44.160 45.100 0.004 0.000 0.941 47 G HN 0.477 nan 8.290 nan 0.000 0.633 48 K N -0.459 119.949 120.400 0.012 0.000 2.118 48 K HA 0.775 5.095 4.320 -0.000 0.000 0.254 48 K C -0.331 176.282 176.600 0.022 0.000 0.961 48 K CA -0.627 55.671 56.287 0.018 0.000 0.876 48 K CB 1.906 34.420 32.500 0.022 0.000 1.077 48 K HN 0.599 nan 8.250 nan 0.000 0.440 49 S N 0.644 116.359 115.700 0.025 0.000 2.689 49 S HA 0.550 5.020 4.470 -0.000 0.000 0.274 49 S C -0.305 174.316 174.600 0.035 0.000 1.176 49 S CA 0.294 58.511 58.200 0.027 0.000 1.014 49 S CB 0.680 63.889 63.200 0.014 0.000 1.071 49 S HN 0.980 nan 8.310 nan 0.000 0.478 50 G N 3.608 112.450 108.800 0.071 0.000 2.601 50 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.252 50 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.252 50 G C -0.614 174.397 174.900 0.185 0.000 1.294 50 G CA 0.451 45.621 45.100 0.117 0.000 0.912 50 G HN 1.918 nan 8.290 nan 0.000 0.574 51 F N -1.987 117.965 119.950 0.003 0.000 2.685 51 F HA 0.897 5.424 4.527 -0.000 0.000 0.315 51 F C -0.596 175.206 175.800 0.002 0.000 1.126 51 F CA -1.427 56.575 58.000 0.002 0.000 0.950 51 F CB 1.401 40.403 39.000 0.002 0.000 1.360 51 F HN 0.610 nan 8.300 nan 0.000 0.469 52 K N 1.567 121.941 120.400 -0.043 0.000 2.318 52 K HA 0.559 4.879 4.320 -0.000 0.000 0.249 52 K C -1.042 175.611 176.600 0.088 0.000 0.942 52 K CA -1.049 55.154 56.287 -0.140 0.000 0.808 52 K CB 2.567 35.035 32.500 -0.053 0.000 1.189 52 K HN 0.628 nan 8.250 nan 0.000 0.428 53 R N 2.141 122.657 120.500 0.026 0.000 2.457 53 R HA 0.267 4.607 4.340 -0.000 0.000 0.284 53 R C -2.219 174.120 176.300 0.066 0.000 1.024 53 R CA -1.876 54.302 56.100 0.131 0.000 1.025 53 R CB 0.476 30.845 30.300 0.116 0.000 1.063 53 R HN 0.421 nan 8.270 nan 0.000 0.493 54 P HA -0.100 nan 4.420 nan 0.000 0.262 54 P C -0.152 177.163 177.300 0.025 0.000 1.182 54 P CA 0.345 63.470 63.100 0.042 0.000 0.761 54 P CB 0.687 32.411 31.700 0.041 0.000 0.795 55 Q N 2.909 122.718 119.800 0.014 0.000 2.118 55 Q HA -0.230 4.110 4.340 -0.000 0.000 0.211 55 Q C 1.444 177.447 176.000 0.005 0.000 0.998 55 Q CA 2.162 57.967 55.803 0.004 0.000 0.872 55 Q CB -0.417 28.321 28.738 0.000 0.000 0.925 55 Q HN 0.638 nan 8.270 nan 0.000 0.414 56 K N -0.042 120.364 120.400 0.010 0.000 2.665 56 K HA 0.110 4.430 4.320 -0.000 0.000 0.214 56 K C 0.641 177.251 176.600 0.016 0.000 1.032 56 K CA 0.244 56.537 56.287 0.010 0.000 1.198 56 K CB 0.573 33.079 32.500 0.010 0.000 0.941 56 K HN -0.029 nan 8.250 nan 0.000 0.491 57 V N 0.249 120.176 119.914 0.021 0.000 3.451 57 V HA 0.038 4.158 4.120 -0.000 0.000 0.288 57 V C 0.076 176.188 176.094 0.030 0.000 1.502 57 V CA -0.184 62.134 62.300 0.029 0.000 1.026 57 V CB 0.372 32.218 31.823 0.038 0.000 0.840 57 V HN 0.343 nan 8.190 nan 0.000 0.437 58 Q N 1.060 120.871 119.800 0.018 0.000 2.243 58 Q HA 0.452 4.792 4.340 -0.000 0.000 0.252 58 Q C -0.530 175.472 176.000 0.003 0.000 0.909 58 Q CA 0.017 55.826 55.803 0.010 0.000 0.922 58 Q CB 1.777 30.512 28.738 -0.005 0.000 1.215 58 Q HN 0.471 nan 8.270 nan 0.000 0.427 59 E N 1.595 121.799 120.200 0.008 0.000 2.204 59 E HA 0.178 4.528 4.350 -0.000 0.000 0.276 59 E C -1.001 175.555 176.600 -0.074 0.000 0.974 59 E CA -0.392 56.003 56.400 -0.008 0.000 0.815 59 E CB 1.430 31.169 29.700 0.066 0.000 1.119 59 E HN 0.397 nan 8.360 nan 0.000 0.393 60 E N 2.220 122.335 120.200 -0.141 0.000 2.186 60 E HA 0.439 4.789 4.350 -0.000 0.000 0.255 60 E C -1.433 174.962 176.600 -0.342 0.000 0.881 60 E CA -0.683 55.608 56.400 -0.183 0.000 0.752 60 E CB 1.021 30.647 29.700 -0.122 0.000 1.176 60 E HN 0.553 nan 8.360 nan 0.000 0.421 61 A N 3.225 125.786 122.820 -0.432 0.000 2.354 61 A HA 0.633 4.953 4.320 -0.000 0.000 0.269 61 A C -0.111 177.281 177.584 -0.320 0.000 1.109 61 A CA -0.087 51.568 52.037 -0.638 0.000 0.800 61 A CB 0.965 19.619 19.000 -0.576 0.000 1.045 61 A HN 0.658 nan 8.150 nan 0.000 0.489 62 A N 2.504 125.157 122.820 -0.278 0.000 2.280 62 A HA 0.606 4.926 4.320 -0.000 0.000 0.320 62 A C 0.568 178.092 177.584 -0.101 0.000 1.366 62 A CA 0.128 52.078 52.037 -0.145 0.000 0.938 62 A CB -0.398 18.535 19.000 -0.112 0.000 1.157 62 A HN 1.318 nan 8.150 nan 0.000 0.536 63 T N 0.113 114.620 114.554 -0.078 0.000 2.952 63 T HA 0.780 5.130 4.350 -0.000 0.000 0.286 63 T C -0.235 174.437 174.700 -0.046 0.000 1.024 63 T CA -0.726 61.342 62.100 -0.054 0.000 1.029 63 T CB 1.343 70.187 68.868 -0.039 0.000 1.094 63 T HN 0.959 nan 8.240 nan 0.000 0.515 64 I N 0.356 120.901 120.570 -0.042 0.000 2.753 64 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 64 I C -1.749 174.356 176.117 -0.019 0.000 1.425 64 I CA -0.775 60.506 61.300 -0.031 0.000 1.039 64 I CB 2.093 40.072 38.000 -0.035 0.000 1.349 64 I HN 0.679 nan 8.210 nan 0.000 0.430 65 D N 5.876 126.271 120.400 -0.008 0.000 2.264 65 D HA 0.191 4.831 4.640 -0.000 0.000 0.249 65 D C 1.375 177.684 176.300 0.015 0.000 1.070 65 D CA -0.132 53.872 54.000 0.006 0.000 0.912 65 D CB 2.404 43.208 40.800 0.006 0.000 1.193 65 D HN 0.475 nan 8.370 nan 0.000 0.427 66 V N 1.899 121.832 119.914 0.032 0.000 2.332 66 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 66 V C 2.349 178.461 176.094 0.030 0.000 1.055 66 V CA 1.794 64.120 62.300 0.044 0.000 1.038 66 V CB -0.753 31.107 31.823 0.061 0.000 0.651 66 V HN 0.625 nan 8.190 nan 0.000 0.450 67 R N 0.838 121.351 120.500 0.022 0.000 2.153 67 R HA -0.301 4.039 4.340 -0.000 0.000 0.252 67 R C 2.417 178.722 176.300 0.009 0.000 1.158 67 R CA 2.449 58.558 56.100 0.015 0.000 0.975 67 R CB -0.476 29.830 30.300 0.010 0.000 0.871 67 R HN 0.813 nan 8.270 nan 0.000 0.450 68 E N 0.377 120.579 120.200 0.003 0.000 2.015 68 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 68 E C 2.109 178.701 176.600 -0.013 0.000 0.991 68 E CA 1.647 58.043 56.400 -0.006 0.000 0.802 68 E CB -0.149 29.545 29.700 -0.010 0.000 0.759 68 E HN 0.450 nan 8.360 nan 0.000 0.447 69 I N 1.216 121.781 120.570 -0.009 0.000 2.069 69 I HA -0.322 3.847 4.170 -0.000 0.000 0.237 69 I C 2.444 178.538 176.117 -0.038 0.000 1.053 69 I CA 1.937 63.224 61.300 -0.021 0.000 1.311 69 I CB -0.559 37.443 38.000 0.004 0.000 1.030 69 I HN 0.226 nan 8.210 nan 0.000 0.398 70 D N 0.730 121.133 120.400 0.004 0.000 2.158 70 D HA -0.226 4.413 4.640 -0.000 0.000 0.197 70 D C 2.025 178.351 176.300 0.043 0.000 0.995 70 D CA 1.379 55.409 54.000 0.050 0.000 0.846 70 D CB 0.008 40.864 40.800 0.094 0.000 0.941 70 D HN 0.352 nan 8.370 nan 0.000 0.456 71 E N -0.893 119.314 120.200 0.012 0.000 2.418 71 E HA -0.046 4.303 4.350 -0.000 0.000 0.197 71 E C 0.555 177.138 176.600 -0.029 0.000 1.026 71 E CA 0.421 56.826 56.400 0.007 0.000 0.862 71 E CB 0.117 29.818 29.700 0.001 0.000 0.799 71 E HN 0.381 nan 8.360 nan 0.000 0.518 72 N N 0.148 118.805 118.700 -0.072 0.000 2.241 72 N HA -0.001 4.739 4.740 -0.000 0.000 0.238 72 N C 1.577 176.969 175.510 -0.196 0.000 1.244 72 N CA 0.242 53.231 53.050 -0.102 0.000 0.880 72 N CB 1.193 39.638 38.487 -0.070 0.000 1.179 72 N HN 0.027 nan 8.380 nan 0.000 0.513 73 V N -0.337 119.375 119.914 -0.338 0.000 2.324 73 V HA -0.269 3.851 4.120 -0.000 0.000 0.250 73 V C 2.593 178.331 176.094 -0.594 0.000 1.060 73 V CA 2.435 64.344 62.300 -0.652 0.000 1.042 73 V CB -1.769 29.282 31.823 -1.287 0.000 0.650 73 V HN 0.310 nan 8.190 nan 0.000 0.450 74 T N 0.431 114.737 114.554 -0.413 0.000 2.639 74 T HA -0.126 4.224 4.350 -0.000 0.000 0.261 74 T C 1.976 176.620 174.700 -0.093 0.000 1.053 74 T CA 1.868 63.863 62.100 -0.176 0.000 1.158 74 T CB -1.011 67.812 68.868 -0.074 0.000 0.863 74 T HN 0.483 nan 8.240 nan 0.000 0.413 75 L N 0.611 121.783 121.223 -0.084 0.000 2.197 75 L HA 0.009 4.349 4.340 -0.000 0.000 0.215 75 L C 1.868 178.709 176.870 -0.048 0.000 1.095 75 L CA 1.032 55.842 54.840 -0.050 0.000 0.764 75 L CB -1.087 40.944 42.059 -0.046 0.000 0.897 75 L HN 0.291 nan 8.230 nan 0.000 0.436 76 L N 0.599 121.775 121.223 -0.078 0.000 2.939 76 L HA 0.155 4.495 4.340 -0.000 0.000 0.239 76 L C 2.061 178.919 176.870 -0.020 0.000 1.325 76 L CA -0.436 54.371 54.840 -0.055 0.000 1.170 76 L CB -0.223 41.786 42.059 -0.083 0.000 1.538 76 L HN 0.125 nan 8.230 nan 0.000 0.452 77 A N 0.527 123.347 122.820 -0.001 0.000 2.076 77 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 77 A C 2.141 179.745 177.584 0.034 0.000 1.160 77 A CA 1.450 53.507 52.037 0.034 0.000 0.653 77 A CB -0.146 18.872 19.000 0.029 0.000 0.801 77 A HN 0.514 nan 8.150 nan 0.000 0.455 78 A N -0.441 122.390 122.820 0.018 0.000 2.281 78 A HA 0.292 4.612 4.320 -0.000 0.000 0.231 78 A C -0.130 177.467 177.584 0.023 0.000 1.317 78 A CA 0.105 52.152 52.037 0.017 0.000 0.959 78 A CB -0.240 18.765 19.000 0.009 0.000 0.900 78 A HN 0.404 nan 8.150 nan 0.000 0.497 79 D N -0.264 120.158 120.400 0.037 0.000 2.756 79 D HA 0.238 4.878 4.640 -0.000 0.000 0.226 79 D C -1.410 174.937 176.300 0.077 0.000 1.186 79 D CA -0.524 53.505 54.000 0.047 0.000 0.845 79 D CB 1.330 42.153 40.800 0.038 0.000 1.610 79 D HN 0.084 nan 8.370 nan 0.000 0.465 80 D N 0.300 120.740 120.400 0.067 0.000 2.601 80 D HA 0.086 4.726 4.640 -0.000 0.000 0.229 80 D C -0.061 176.297 176.300 0.096 0.000 1.140 80 D CA 0.705 54.744 54.000 0.065 0.000 0.862 80 D CB 0.732 41.561 40.800 0.049 0.000 1.192 80 D HN -0.080 nan 8.370 nan 0.000 0.480 81 V N 0.625 120.560 119.914 0.034 0.000 3.019 81 V HA 0.941 5.061 4.120 -0.000 0.000 0.317 81 V C 0.436 176.472 176.094 -0.097 0.000 1.094 81 V CA -0.430 61.835 62.300 -0.059 0.000 1.000 81 V CB 1.659 33.415 31.823 -0.111 0.000 1.060 81 V HN 0.806 nan 8.190 nan 0.000 0.443 82 A N 0.906 123.616 122.820 -0.184 0.000 3.281 82 A HA 0.636 4.955 4.320 -0.000 0.000 0.302 82 A C -0.300 177.193 177.584 -0.151 0.000 1.115 82 A CA -0.126 51.838 52.037 -0.122 0.000 0.595 82 A CB 0.302 19.265 19.000 -0.061 0.000 1.518 82 A HN 0.948 nan 8.150 nan 0.000 0.674 90 R N 1.628 122.248 120.500 0.199 0.000 2.451 90 R HA 0.813 5.152 4.340 -0.000 0.000 0.307 90 R C -2.314 174.052 176.300 0.110 0.000 0.965 90 R CA -0.556 55.616 56.100 0.120 0.000 0.865 90 R CB 1.983 32.326 30.300 0.071 0.000 1.174 90 R HN 0.671 nan 8.270 nan 0.000 0.455 91 V N 4.000 123.971 119.914 0.096 0.000 2.686 91 V HA 0.287 4.407 4.120 -0.000 0.000 0.306 91 V C -1.372 174.766 176.094 0.073 0.000 1.065 91 V CA -0.791 61.551 62.300 0.072 0.000 0.894 91 V CB 2.088 33.940 31.823 0.048 0.000 1.004 91 V HN 0.788 nan 8.190 nan 0.000 0.424 92 D N 4.873 125.308 120.400 0.058 0.000 2.380 92 D HA 0.225 4.864 4.640 -0.000 0.000 0.230 92 D C 1.168 177.492 176.300 0.040 0.000 1.154 92 D CA 0.043 54.078 54.000 0.059 0.000 0.859 92 D CB 1.875 42.703 40.800 0.047 0.000 1.045 92 D HN 0.379 nan 8.370 nan 0.000 0.495 93 V N 5.628 125.567 119.914 0.040 0.000 2.317 93 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 93 V C 2.510 178.602 176.094 -0.004 0.000 1.065 93 V CA 1.795 64.099 62.300 0.006 0.000 1.049 93 V CB -0.543 31.261 31.823 -0.033 0.000 0.651 93 V HN 0.612 nan 8.190 nan 0.000 0.450 94 R N 0.194 120.696 120.500 0.003 0.000 2.174 94 R HA -0.205 4.135 4.340 -0.000 0.000 0.253 94 R C 1.726 178.026 176.300 0.001 0.000 1.165 94 R CA 1.824 57.925 56.100 0.002 0.000 0.984 94 R CB -0.412 29.896 30.300 0.013 0.000 0.873 94 R HN 0.642 nan 8.270 nan 0.000 0.456 95 D N -0.710 119.693 120.400 0.006 0.000 2.339 95 D HA 0.005 4.645 4.640 -0.000 0.000 0.217 95 D C 1.330 177.629 176.300 -0.002 0.000 1.050 95 D CA 0.495 54.497 54.000 0.004 0.000 0.856 95 D CB 0.638 41.444 40.800 0.010 0.000 0.922 95 D HN 0.097 nan 8.370 nan 0.000 0.518 96 V N 0.185 120.095 119.914 -0.006 0.000 2.721 96 V HA -0.000 4.120 4.120 -0.000 0.000 0.236 96 V C 1.108 177.191 176.094 -0.017 0.000 1.116 96 V CA 0.199 62.492 62.300 -0.012 0.000 1.148 96 V CB 0.343 32.159 31.823 -0.012 0.000 0.886 96 V HN -0.112 nan 8.190 nan 0.000 0.490 97 V N 2.891 122.792 119.914 -0.021 0.000 2.458 97 V HA 0.003 4.123 4.120 -0.000 0.000 0.287 97 V C 0.562 176.640 176.094 -0.026 0.000 1.009 97 V CA 0.171 62.454 62.300 -0.027 0.000 1.091 97 V CB -0.606 31.196 31.823 -0.036 0.000 0.960 97 V HN 0.516 nan 8.190 nan 0.000 0.476 98 E N 3.903 124.087 120.200 -0.026 0.000 2.409 98 E HA 0.200 4.550 4.350 -0.000 0.000 0.257 98 E C 0.538 177.120 176.600 -0.030 0.000 1.150 98 E CA -0.137 56.248 56.400 -0.024 0.000 0.942 98 E CB 0.211 29.897 29.700 -0.022 0.000 0.979 98 E HN 0.776 nan 8.360 nan 0.000 0.447 99 E N -1.314 118.868 120.200 -0.029 0.000 2.791 99 E HA -0.283 4.067 4.350 -0.000 0.000 0.271 99 E C 0.086 176.661 176.600 -0.042 0.000 1.044 99 E CA 0.437 56.816 56.400 -0.035 0.000 0.814 99 E CB -1.616 28.060 29.700 -0.041 0.000 1.400 99 E HN 0.518 nan 8.360 nan 0.000 0.423 100 A N 0.007 122.806 122.820 -0.034 0.000 2.337 100 A HA 0.021 4.341 4.320 -0.000 0.000 0.227 100 A C 1.327 178.896 177.584 -0.025 0.000 1.259 100 A CA 0.443 52.460 52.037 -0.033 0.000 0.870 100 A CB 0.241 19.227 19.000 -0.024 0.000 0.927 100 A HN 0.269 nan 8.150 nan 0.000 0.497 101 D N 0.505 120.891 120.400 -0.024 0.000 2.652 101 D HA -0.085 4.555 4.640 -0.000 0.000 0.261 101 D C 0.548 176.836 176.300 -0.021 0.000 1.024 101 D CA 0.930 54.920 54.000 -0.017 0.000 0.958 101 D CB -0.519 40.273 40.800 -0.013 0.000 1.113 101 D HN 0.590 nan 8.370 nan 0.000 0.471 102 D N 1.510 121.893 120.400 -0.028 0.000 2.352 102 D HA 0.095 4.735 4.640 -0.000 0.000 0.232 102 D C 0.508 176.778 176.300 -0.049 0.000 1.055 102 D CA 0.027 54.008 54.000 -0.032 0.000 0.891 102 D CB 0.137 40.919 40.800 -0.031 0.000 0.897 102 D HN -0.003 nan 8.370 nan 0.000 0.529 103 A N 0.627 123.411 122.820 -0.061 0.000 2.293 103 A HA 0.149 4.469 4.320 -0.000 0.000 0.302 103 A C 0.807 178.334 177.584 -0.094 0.000 1.119 103 A CA -0.589 51.385 52.037 -0.105 0.000 0.823 103 A CB 1.159 20.083 19.000 -0.126 0.000 1.097 103 A HN -0.095 nan 8.150 nan 0.000 0.491 104 D N -0.644 119.664 120.400 -0.153 0.000 2.363 104 D HA 0.101 4.740 4.640 -0.000 0.000 0.220 104 D C -0.672 175.668 176.300 0.068 0.000 0.994 104 D CA 1.410 55.375 54.000 -0.058 0.000 0.890 104 D CB 0.012 40.782 40.800 -0.051 0.000 0.906 104 D HN 0.557 nan 8.370 nan 0.000 0.530 105 Y N -3.970 116.315 120.300 -0.025 0.000 2.916 105 Y HA 0.261 4.810 4.550 -0.000 0.000 0.397 105 Y C -1.968 173.900 175.900 -0.052 0.000 1.135 105 Y CA -1.448 56.632 58.100 -0.034 0.000 1.299 105 Y CB 0.298 38.741 38.460 -0.030 0.000 1.515 105 Y HN -0.334 nan 8.280 nan 0.000 0.502 106 V N 2.644 122.685 119.914 0.212 0.000 2.370 106 V HA 0.563 4.683 4.120 -0.000 0.000 0.283 106 V C -0.304 175.827 176.094 0.062 0.000 1.023 106 V CA -0.738 61.602 62.300 0.067 0.000 0.857 106 V CB 1.272 33.088 31.823 -0.012 0.000 0.985 106 V HN 0.749 nan 8.190 nan 0.000 0.443 107 K N 3.752 124.166 120.400 0.024 0.000 2.270 107 K HA 0.727 5.047 4.320 -0.000 0.000 0.255 107 K C -1.433 175.074 176.600 -0.155 0.000 0.936 107 K CA -0.566 55.685 56.287 -0.060 0.000 0.809 107 K CB 2.136 34.702 32.500 0.109 0.000 1.131 107 K HN 0.475 nan 8.250 nan 0.000 0.427 108 V N 5.847 125.579 119.914 -0.305 0.000 2.394 108 V HA 0.357 4.477 4.120 -0.000 0.000 0.282 108 V C -0.048 176.018 176.094 -0.046 0.000 1.031 108 V CA -0.769 61.417 62.300 -0.189 0.000 0.881 108 V CB 1.083 32.754 31.823 -0.253 0.000 0.982 108 V HN 0.697 nan 8.190 nan 0.000 0.451 109 L N 3.338 124.559 121.223 -0.004 0.000 2.334 109 L HA 0.663 5.003 4.340 -0.000 0.000 0.270 109 L C 1.053 177.951 176.870 0.046 0.000 1.018 109 L CA -0.552 54.304 54.840 0.027 0.000 0.811 109 L CB 1.525 43.592 42.059 0.014 0.000 1.271 109 L HN 0.745 nan 8.230 nan 0.000 0.443 110 G N 1.118 109.949 108.800 0.051 0.000 4.198 110 G HA2 0.493 4.453 3.960 -0.000 0.000 0.282 110 G HA3 0.493 4.453 3.960 -0.000 0.000 0.282 110 G C -0.073 174.847 174.900 0.034 0.000 1.262 110 G CA -0.107 45.024 45.100 0.051 0.000 1.473 110 G HN 0.611 nan 8.290 nan 0.000 0.624 111 A N 0.616 123.451 122.820 0.026 0.000 2.260 111 A HA 0.916 5.236 4.320 -0.000 0.000 0.314 111 A C 0.883 178.477 177.584 0.016 0.000 1.257 111 A CA 0.320 52.367 52.037 0.018 0.000 0.871 111 A CB 0.529 19.537 19.000 0.012 0.000 1.166 111 A HN 1.967 nan 8.150 nan 0.000 0.522 112 G N 1.766 110.575 108.800 0.014 0.000 2.500 112 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.209 112 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.209 112 G C -0.575 174.332 174.900 0.012 0.000 1.283 112 G CA -0.243 44.864 45.100 0.011 0.000 0.960 112 G HN 0.980 nan 8.290 nan 0.000 0.528 113 Q N -1.542 118.263 119.800 0.008 0.000 2.240 113 Q HA 0.706 5.046 4.340 -0.000 0.000 0.260 113 Q C -0.545 175.461 176.000 0.010 0.000 1.018 113 Q CA -0.927 54.879 55.803 0.005 0.000 0.898 113 Q CB 2.589 31.322 28.738 -0.008 0.000 1.301 113 Q HN 0.744 nan 8.270 nan 0.000 0.469 114 V N 1.503 121.421 119.914 0.007 0.000 2.398 114 V HA 0.343 4.463 4.120 -0.000 0.000 0.282 114 V C -0.459 175.622 176.094 -0.023 0.000 1.014 114 V CA -0.663 61.650 62.300 0.021 0.000 0.838 114 V CB 1.010 32.860 31.823 0.045 0.000 1.018 114 V HN 0.672 nan 8.190 nan 0.000 0.432 115 R N 3.292 123.728 120.500 -0.107 0.000 3.179 115 R HA 0.470 4.810 4.340 -0.000 0.000 0.317 115 R C -0.363 175.604 176.300 -0.556 0.000 1.331 115 R CA -0.211 55.721 56.100 -0.279 0.000 1.184 115 R CB 0.041 30.141 30.300 -0.333 0.000 1.408 115 R HN 0.709 nan 8.270 nan 0.000 0.598 116 H N 0.013 119.124 119.070 0.068 0.000 3.037 116 H HA 0.091 4.647 4.556 -0.000 0.000 0.336 116 H C -0.894 174.507 175.328 0.122 0.000 1.323 116 H CA -0.990 55.135 56.048 0.128 0.000 1.159 116 H CB 1.350 31.207 29.762 0.159 0.000 1.882 116 H HN 0.226 nan 8.280 nan 0.000 0.535 117 E N 2.482 122.856 120.200 0.290 0.000 2.052 117 E HA 0.436 4.785 4.350 -0.000 0.000 0.283 117 E C -0.363 176.364 176.600 0.211 0.000 1.071 117 E CA -0.296 56.209 56.400 0.174 0.000 0.851 117 E CB 0.933 30.697 29.700 0.106 0.000 1.066 117 E HN 0.188 nan 8.360 nan 0.000 0.396 118 L N 2.560 123.884 121.223 0.168 0.000 2.334 118 L HA 0.452 4.792 4.340 -0.000 0.000 0.273 118 L C -0.069 176.861 176.870 0.101 0.000 1.013 118 L CA -0.831 54.105 54.840 0.160 0.000 0.816 118 L CB 2.140 44.285 42.059 0.143 0.000 1.278 118 L HN 0.477 nan 8.230 nan 0.000 0.431 119 T N 3.717 118.332 114.554 0.101 0.000 3.060 119 T HA 0.495 4.845 4.350 -0.000 0.000 0.367 119 T C -0.267 174.485 174.700 0.087 0.000 1.229 119 T CA -0.385 61.754 62.100 0.065 0.000 1.104 119 T CB 0.085 68.984 68.868 0.051 0.000 1.083 119 T HN 0.229 nan 8.240 nan 0.000 0.524 120 L N 3.410 124.694 121.223 0.102 0.000 2.325 120 L HA 0.665 5.005 4.340 -0.000 0.000 0.279 120 L C -0.154 176.860 176.870 0.240 0.000 1.054 120 L CA -0.982 53.968 54.840 0.184 0.000 0.804 120 L CB 1.294 43.529 42.059 0.293 0.000 1.200 120 L HN 0.431 nan 8.230 nan 0.000 0.436 121 I N 2.433 123.156 120.570 0.254 0.000 2.439 121 I HA 0.711 4.881 4.170 -0.000 0.000 0.285 121 I C -0.231 176.039 176.117 0.255 0.000 1.021 121 I CA -0.225 61.237 61.300 0.270 0.000 1.091 121 I CB 1.760 39.843 38.000 0.138 0.000 1.242 121 I HN 0.741 nan 8.210 nan 0.000 0.439 122 A N 4.290 127.314 122.820 0.339 0.000 2.593 122 A HA 0.483 4.803 4.320 -0.000 0.000 0.290 122 A C -0.082 177.509 177.584 0.012 0.000 1.126 122 A CA -0.576 51.446 52.037 -0.024 0.000 0.695 122 A CB 1.353 20.052 19.000 -0.501 0.000 1.290 122 A HN 0.639 nan 8.150 nan 0.000 0.414 123 D N -0.127 120.238 120.400 -0.059 0.000 2.269 123 D HA 0.064 4.704 4.640 -0.000 0.000 0.208 123 D C -0.376 175.872 176.300 -0.087 0.000 0.963 123 D CA 1.855 55.840 54.000 -0.026 0.000 0.864 123 D CB 0.324 41.135 40.800 0.017 0.000 0.936 123 D HN 0.578 nan 8.370 nan 0.000 0.505 124 D N -1.745 118.524 120.400 -0.218 0.000 2.706 124 D HA 0.295 4.935 4.640 -0.000 0.000 0.225 124 D C -1.735 174.331 176.300 -0.390 0.000 1.241 124 D CA -0.553 53.354 54.000 -0.155 0.000 0.784 124 D CB 1.045 41.738 40.800 -0.178 0.000 1.521 124 D HN -0.311 nan 8.370 nan 0.000 0.461 125 F N 0.609 120.560 119.950 0.001 0.000 2.603 125 F HA 0.598 5.125 4.527 -0.000 0.000 0.317 125 F C 0.534 176.341 175.800 0.012 0.000 1.066 125 F CA -0.814 57.195 58.000 0.014 0.000 0.941 125 F CB 2.049 41.055 39.000 0.011 0.000 1.291 125 F HN 0.254 nan 8.300 nan 0.000 0.472 126 S N -0.564 115.256 115.700 0.200 0.000 2.654 126 S HA 0.365 4.835 4.470 -0.000 0.000 0.283 126 S C 0.776 175.443 174.600 0.112 0.000 1.180 126 S CA -0.640 57.631 58.200 0.118 0.000 1.021 126 S CB 1.794 65.042 63.200 0.080 0.000 1.018 126 S HN 0.793 nan 8.310 nan 0.000 0.532 127 E N 1.730 121.973 120.200 0.071 0.000 2.045 127 E HA -0.208 4.142 4.350 -0.000 0.000 0.212 127 E C 2.175 178.806 176.600 0.052 0.000 1.039 127 E CA 1.744 58.174 56.400 0.051 0.000 0.860 127 E CB -1.049 28.672 29.700 0.035 0.000 0.776 127 E HN 0.932 nan 8.360 nan 0.000 0.467 128 G N 0.336 109.165 108.800 0.048 0.000 2.550 128 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.222 128 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.222 128 G C 1.561 176.497 174.900 0.060 0.000 1.113 128 G CA 1.374 46.501 45.100 0.045 0.000 0.748 128 G HN 0.445 nan 8.290 nan 0.000 0.585 129 A N 0.456 123.332 122.820 0.093 0.000 1.873 129 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 129 A C 2.424 180.072 177.584 0.108 0.000 1.186 129 A CA 1.734 53.852 52.037 0.134 0.000 0.616 129 A CB -0.391 18.747 19.000 0.230 0.000 0.823 129 A HN 0.368 nan 8.150 nan 0.000 0.442 130 R N -0.426 120.119 120.500 0.074 0.000 2.082 130 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 130 R C 2.250 178.548 176.300 -0.003 0.000 1.140 130 R CA 1.678 57.771 56.100 -0.012 0.000 0.920 130 R CB -0.483 29.795 30.300 -0.037 0.000 0.828 130 R HN 0.664 nan 8.270 nan 0.000 0.430 131 E N 0.580 120.784 120.200 0.008 0.000 2.095 131 E HA -0.319 4.031 4.350 -0.000 0.000 0.212 131 E C 2.000 178.607 176.600 0.011 0.000 1.044 131 E CA 1.897 58.302 56.400 0.007 0.000 0.857 131 E CB -0.120 29.587 29.700 0.013 0.000 0.764 131 E HN 0.290 nan 8.360 nan 0.000 0.462 132 K N 0.278 120.691 120.400 0.023 0.000 1.991 132 K HA -0.152 4.168 4.320 -0.000 0.000 0.212 132 K C 2.286 178.903 176.600 0.027 0.000 1.049 132 K CA 1.517 57.819 56.287 0.026 0.000 0.932 132 K CB -0.336 32.185 32.500 0.035 0.000 0.717 132 K HN -0.002 nan 8.250 nan 0.000 0.441 133 V N 2.104 122.038 119.914 0.033 0.000 2.332 133 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 133 V C 2.038 178.141 176.094 0.014 0.000 1.055 133 V CA 1.845 64.165 62.300 0.033 0.000 1.038 133 V CB -0.491 31.352 31.823 0.034 0.000 0.651 133 V HN 0.362 nan 8.190 nan 0.000 0.450 134 E N 0.291 120.488 120.200 -0.005 0.000 2.072 134 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 134 E C 2.334 178.934 176.600 0.001 0.000 0.985 134 E CA 1.060 57.454 56.400 -0.011 0.000 0.801 134 E CB -0.515 29.171 29.700 -0.024 0.000 0.750 134 E HN 0.638 nan 8.360 nan 0.000 0.452 135 G N 1.112 109.914 108.800 0.004 0.000 2.516 135 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.221 135 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.221 135 G C 1.193 176.099 174.900 0.010 0.000 1.107 135 G CA 0.779 45.883 45.100 0.006 0.000 0.747 135 G HN 0.300 nan 8.290 nan 0.000 0.567 136 A N -0.311 122.520 122.820 0.018 0.000 2.630 136 A HA 0.575 4.895 4.320 -0.000 0.000 0.290 136 A C 1.402 179.005 177.584 0.033 0.000 1.267 136 A CA 0.709 52.761 52.037 0.025 0.000 0.950 136 A CB -0.452 18.568 19.000 0.034 0.000 1.144 136 A HN 1.525 nan 8.150 nan 0.000 0.527 137 G N -0.764 108.049 108.800 0.021 0.000 2.353 137 G HA2 0.162 4.122 3.960 -0.000 0.000 0.294 137 G HA3 0.162 4.122 3.960 -0.000 0.000 0.294 137 G C 0.434 175.350 174.900 0.028 0.000 1.077 137 G CA 0.403 45.515 45.100 0.020 0.000 1.098 137 G HN 1.498 nan 8.290 nan 0.000 0.511 138 G N -1.107 107.705 108.800 0.021 0.000 2.818 138 G HA2 1.032 4.992 3.960 -0.000 0.000 0.286 138 G HA3 1.032 4.992 3.960 -0.000 0.000 0.286 138 G C -0.234 174.661 174.900 -0.008 0.000 1.364 138 G CA 0.380 45.494 45.100 0.023 0.000 0.938 138 G HN 1.750 nan 8.290 nan 0.000 0.490 139 S N -2.011 113.678 115.700 -0.019 0.000 2.588 139 S HA 0.722 5.192 4.470 -0.000 0.000 0.275 139 S C -1.528 173.004 174.600 -0.113 0.000 1.130 139 S CA -0.759 57.404 58.200 -0.062 0.000 0.855 139 S CB 2.068 65.240 63.200 -0.045 0.000 1.116 139 S HN 0.835 nan 8.310 nan 0.000 0.472 140 V N 1.804 121.584 119.914 -0.224 0.000 2.349 140 V HA 0.418 4.537 4.120 -0.000 0.000 0.284 140 V C -0.608 175.257 176.094 -0.381 0.000 1.014 140 V CA -0.415 61.605 62.300 -0.468 0.000 0.826 140 V CB 1.202 32.499 31.823 -0.876 0.000 1.009 140 V HN 0.960 nan 8.190 nan 0.000 0.431 141 E N 4.039 124.124 120.200 -0.191 0.000 2.146 141 E HA 0.345 4.695 4.350 -0.000 0.000 0.282 141 E C -0.832 175.803 176.600 0.058 0.000 0.989 141 E CA -0.771 55.596 56.400 -0.055 0.000 0.799 141 E CB 2.009 31.717 29.700 0.013 0.000 1.088 141 E HN 0.365 nan 8.360 nan 0.000 0.397 142 L N 3.570 124.822 121.223 0.049 0.000 2.290 142 L HA 0.160 4.500 4.340 -0.000 0.000 0.284 142 L C 0.135 177.070 176.870 0.108 0.000 1.078 142 L CA 0.285 55.218 54.840 0.156 0.000 0.815 142 L CB 1.099 43.213 42.059 0.093 0.000 1.162 142 L HN 0.452 nan 8.230 nan 0.000 0.435 143 T N 3.399 118.026 114.554 0.122 0.000 2.734 143 T HA -0.012 4.338 4.350 -0.000 0.000 0.314 143 T C 0.982 175.709 174.700 0.045 0.000 1.057 143 T CA -0.149 61.994 62.100 0.072 0.000 1.047 143 T CB 0.293 69.198 68.868 0.062 0.000 0.991 143 T HN 0.600 nan 8.240 nan 0.000 0.540 144 D N 0.285 120.704 120.400 0.032 0.000 2.144 144 D HA -0.076 4.564 4.640 -0.000 0.000 0.199 144 D C 2.108 178.417 176.300 0.015 0.000 0.984 144 D CA 0.683 54.696 54.000 0.021 0.000 0.834 144 D CB -0.031 40.780 40.800 0.019 0.000 0.955 144 D HN 0.347 nan 8.370 nan 0.000 0.465 145 L N 0.963 122.197 121.223 0.018 0.000 2.131 145 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 145 L C 2.249 179.111 176.870 -0.013 0.000 1.092 145 L CA 1.395 56.240 54.840 0.008 0.000 0.759 145 L CB -0.356 41.715 42.059 0.021 0.000 0.903 145 L HN 0.002 nan 8.230 nan 0.000 0.435 146 G N -0.909 107.890 108.800 -0.001 0.000 2.559 146 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 146 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 146 G C 0.965 175.860 174.900 -0.009 0.000 1.126 146 G CA 0.086 45.180 45.100 -0.010 0.000 0.778 146 G HN 0.509 nan 8.290 nan 0.000 0.543 147 E N 0.525 120.724 120.200 -0.002 0.000 2.352 147 E HA 0.025 4.375 4.350 -0.000 0.000 0.197 147 E C 0.634 177.226 176.600 -0.012 0.000 1.224 147 E CA 0.004 56.402 56.400 -0.003 0.000 1.118 147 E CB 0.022 29.723 29.700 0.002 0.000 1.198 147 E HN 0.581 nan 8.360 nan 0.000 0.454 148 E N 0.810 120.994 120.200 -0.027 0.000 2.451 148 E HA 0.080 4.429 4.350 -0.000 0.000 0.194 148 E C 0.026 176.606 176.600 -0.033 0.000 1.027 148 E CA -0.135 56.245 56.400 -0.033 0.000 0.914 148 E CB 0.480 30.147 29.700 -0.055 0.000 1.054 148 E HN 0.018 nan 8.360 nan 0.000 0.461 149 R N 2.074 122.559 120.500 -0.024 0.000 2.391 149 R HA 0.279 4.619 4.340 -0.000 0.000 0.310 149 R C -0.236 176.058 176.300 -0.010 0.000 1.174 149 R CA 0.159 56.248 56.100 -0.018 0.000 1.118 149 R CB 0.475 30.769 30.300 -0.011 0.000 1.134 149 R HN 0.208 nan 8.270 nan 0.000 0.524 150 Q N 0.000 119.794 119.800 -0.009 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481