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 3cma_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 1.203 116.895 115.700 -0.013 0.000 2.713 2 S HA 0.545 5.015 4.470 -0.000 0.000 0.283 2 S C 1.320 175.907 174.600 -0.022 0.000 1.161 2 S CA -0.892 57.300 58.200 -0.014 0.000 0.999 2 S CB 1.850 65.044 63.200 -0.010 0.000 1.039 2 S HN 0.838 nan 8.310 nan 0.000 0.548 3 K N 0.889 121.276 120.400 -0.022 0.000 2.026 3 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 3 K C 2.017 178.587 176.600 -0.049 0.000 1.048 3 K CA 1.350 57.618 56.287 -0.032 0.000 0.929 3 K CB -0.327 32.159 32.500 -0.023 0.000 0.713 3 K HN 0.620 nan 8.250 nan 0.000 0.439 4 K N 0.670 121.049 120.400 -0.035 0.000 2.020 4 K HA -0.227 4.093 4.320 -0.000 0.000 0.212 4 K C 2.134 178.700 176.600 -0.056 0.000 1.050 4 K CA 1.846 58.110 56.287 -0.039 0.000 0.929 4 K CB -0.169 32.329 32.500 -0.004 0.000 0.714 4 K HN -0.048 nan 8.250 nan 0.000 0.443 5 K N 1.240 121.619 120.400 -0.035 0.000 2.281 5 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 5 K C 1.629 178.201 176.600 -0.047 0.000 1.046 5 K CA 1.393 57.661 56.287 -0.031 0.000 0.938 5 K CB 0.015 32.503 32.500 -0.019 0.000 0.737 5 K HN 0.097 nan 8.250 nan 0.000 0.458 6 R N -0.729 119.731 120.500 -0.066 0.000 2.280 6 R HA 0.077 4.417 4.340 -0.000 0.000 0.195 6 R C 1.591 177.819 176.300 -0.121 0.000 0.935 6 R CA 0.129 56.186 56.100 -0.072 0.000 1.033 6 R CB 0.195 30.462 30.300 -0.056 0.000 0.964 6 R HN 0.183 nan 8.270 nan 0.000 0.489 7 Q N 0.745 120.417 119.800 -0.214 0.000 2.234 7 Q HA -0.064 4.276 4.340 -0.000 0.000 0.206 7 Q C 0.434 176.239 176.000 -0.326 0.000 0.980 7 Q CA 0.956 56.497 55.803 -0.436 0.000 0.869 7 Q CB -0.118 28.037 28.738 -0.972 0.000 0.912 7 Q HN 0.085 nan 8.270 nan 0.000 0.436 8 R N 0.409 120.830 120.500 -0.131 0.000 2.504 8 R HA 0.089 4.429 4.340 -0.000 0.000 0.291 8 R C 1.033 177.338 176.300 0.008 0.000 0.974 8 R CA 1.127 57.233 56.100 0.010 0.000 1.077 8 R CB -0.292 30.020 30.300 0.020 0.000 0.926 8 R HN 0.521 nan 8.270 nan 0.000 0.407 9 G N 1.164 109.994 108.800 0.050 0.000 2.176 9 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.232 9 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.232 9 G C 0.695 175.615 174.900 0.033 0.000 0.986 9 G CA 0.493 45.612 45.100 0.032 0.000 0.643 9 G HN 0.624 nan 8.290 nan 0.000 0.522 10 S N -0.195 115.533 115.700 0.047 0.000 2.524 10 S HA 0.303 4.772 4.470 -0.000 0.000 0.216 10 S C 1.566 176.223 174.600 0.095 0.000 0.987 10 S CA 1.245 59.474 58.200 0.049 0.000 0.909 10 S CB 0.318 63.522 63.200 0.006 0.000 0.781 10 S HN 1.499 nan 8.310 nan 0.000 0.521 11 R N 0.425 121.005 120.500 0.134 0.000 1.200 11 R HA -0.292 4.048 4.340 -0.000 0.000 0.019 11 R C 1.372 177.749 176.300 0.127 0.000 0.961 11 R CA 2.682 58.842 56.100 0.099 0.000 1.980 11 R CB -2.665 27.659 30.300 0.040 0.000 0.141 11 R HN 0.651 nan 8.270 nan 0.000 0.730 12 T N -1.992 112.637 114.554 0.126 0.000 3.129 12 T HA 0.104 4.453 4.350 -0.000 0.000 0.251 12 T C 0.553 175.370 174.700 0.195 0.000 1.117 12 T CA 0.869 63.042 62.100 0.122 0.000 1.034 12 T CB -0.439 68.483 68.868 0.089 0.000 0.968 12 T HN 0.641 nan 8.240 nan 0.000 0.526 13 H N 1.145 120.226 119.070 0.019 0.000 2.594 13 H HA -0.219 4.337 4.556 -0.000 0.000 0.316 13 H C 1.533 176.873 175.328 0.020 0.000 1.107 13 H CA 0.353 56.411 56.048 0.017 0.000 1.133 13 H CB -1.566 28.207 29.762 0.017 0.000 1.459 13 H HN 0.811 nan 8.280 nan 0.000 0.411 14 G N -1.327 107.532 108.800 0.098 0.000 2.184 14 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 14 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 14 G C 1.189 176.133 174.900 0.073 0.000 0.975 14 G CA 0.504 45.642 45.100 0.064 0.000 0.642 14 G HN 0.799 nan 8.290 nan 0.000 0.536 15 G N -0.271 108.580 108.800 0.086 0.000 2.920 15 G HA2 0.527 4.487 3.960 -0.000 0.000 0.208 15 G HA3 0.527 4.487 3.960 -0.000 0.000 0.208 15 G C 1.566 176.501 174.900 0.059 0.000 1.159 15 G CA 1.526 46.672 45.100 0.076 0.000 0.784 15 G HN 2.087 nan 8.290 nan 0.000 0.535 16 G N -0.172 108.661 108.800 0.055 0.000 2.512 16 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.240 16 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.240 16 G C 0.392 175.321 174.900 0.048 0.000 1.246 16 G CA 0.189 45.317 45.100 0.047 0.000 0.919 16 G HN 1.245 nan 8.290 nan 0.000 0.577 17 S N 0.749 116.476 115.700 0.044 0.000 2.642 17 S HA 0.049 4.519 4.470 -0.000 0.000 0.308 17 S C 1.752 176.400 174.600 0.081 0.000 1.255 17 S CA 1.060 59.301 58.200 0.070 0.000 1.057 17 S CB 0.166 63.397 63.200 0.051 0.000 0.785 17 S HN 1.906 nan 8.310 nan 0.000 0.500 18 H N 4.286 123.338 119.070 -0.030 0.000 2.568 18 H HA 0.099 4.655 4.556 -0.000 0.000 0.281 18 H C 0.877 176.168 175.328 -0.062 0.000 1.028 18 H CA 1.187 57.210 56.048 -0.041 0.000 1.199 18 H CB -0.104 29.641 29.762 -0.029 0.000 1.352 18 H HN 0.700 nan 8.280 nan 0.000 0.605 19 K N -0.036 120.210 120.400 -0.257 0.000 2.374 19 K HA 0.047 4.367 4.320 -0.000 0.000 0.196 19 K C 1.126 177.571 176.600 -0.258 0.000 1.023 19 K CA -0.098 55.994 56.287 -0.326 0.000 1.103 19 K CB 0.508 32.908 32.500 -0.167 0.000 0.848 19 K HN 0.242 nan 8.250 nan 0.000 0.528 20 N N 1.589 120.132 118.700 -0.262 0.000 2.131 20 N HA -0.053 4.687 4.740 -0.000 0.000 0.190 20 N C 0.411 175.443 175.510 -0.798 0.000 1.055 20 N CA 0.853 53.612 53.050 -0.486 0.000 0.853 20 N CB -0.152 38.129 38.487 -0.344 0.000 1.035 20 N HN 0.003 nan 8.380 nan 0.000 0.440 21 R N 2.127 122.324 120.500 -0.504 0.000 3.097 21 R HA 0.073 4.413 4.340 -0.000 0.000 0.212 21 R C 0.758 176.957 176.300 -0.169 0.000 1.651 21 R CA 0.312 56.245 56.100 -0.279 0.000 1.134 21 R CB 0.130 30.382 30.300 -0.080 0.000 1.241 21 R HN 0.256 nan 8.270 nan 0.000 0.640 22 R N -0.163 120.241 120.500 -0.161 0.000 2.328 22 R HA 0.338 4.678 4.340 -0.000 0.000 0.114 22 R C 1.107 177.402 176.300 -0.009 0.000 1.543 22 R CA -0.320 55.730 56.100 -0.084 0.000 1.352 22 R CB -0.138 30.102 30.300 -0.100 0.000 1.142 22 R HN 0.432 nan 8.270 nan 0.000 0.443 23 G N -0.525 108.278 108.800 0.006 0.000 2.509 23 G HA2 0.317 4.276 3.960 -0.000 0.000 0.269 23 G HA3 0.317 4.276 3.960 -0.000 0.000 0.269 23 G C 0.446 175.384 174.900 0.063 0.000 1.416 23 G CA 0.167 45.284 45.100 0.028 0.000 1.052 23 G HN 0.499 nan 8.290 nan 0.000 0.542 24 A N -1.005 121.845 122.820 0.050 0.000 2.248 24 A HA 0.208 4.528 4.320 -0.000 0.000 0.210 24 A C 2.270 179.895 177.584 0.068 0.000 1.174 24 A CA 1.661 53.732 52.037 0.057 0.000 0.750 24 A CB -0.607 18.418 19.000 0.041 0.000 0.780 24 A HN 0.894 nan 8.150 nan 0.000 0.478 25 G N -1.552 107.291 108.800 0.072 0.000 2.464 25 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 25 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 25 G C 1.378 176.347 174.900 0.115 0.000 1.138 25 G CA 1.014 46.157 45.100 0.071 0.000 0.793 25 G HN 0.703 nan 8.290 nan 0.000 0.539 26 H N 0.763 119.840 119.070 0.012 0.000 2.524 26 H HA 0.161 4.717 4.556 -0.000 0.000 0.282 26 H C 2.322 177.666 175.328 0.026 0.000 1.016 26 H CA 0.763 56.818 56.048 0.013 0.000 1.270 26 H CB 0.135 29.899 29.762 0.002 0.000 1.394 26 H HN 0.277 nan 8.280 nan 0.000 0.568 27 R N -1.081 119.424 120.500 0.007 0.000 2.334 27 R HA 0.208 4.548 4.340 -0.000 0.000 0.212 27 R C 0.787 177.104 176.300 0.028 0.000 0.897 27 R CA 0.490 56.567 56.100 -0.038 0.000 1.056 27 R CB 0.692 30.990 30.300 -0.004 0.000 1.046 27 R HN 0.368 nan 8.270 nan 0.000 0.513 28 G N 1.190 110.039 108.800 0.081 0.000 2.182 28 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.248 28 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.248 28 G C 0.356 175.392 174.900 0.226 0.000 1.042 28 G CA 0.107 45.319 45.100 0.187 0.000 0.775 28 G HN 0.746 nan 8.290 nan 0.000 0.501 29 G N -1.781 107.092 108.800 0.121 0.000 2.555 29 G HA2 0.260 4.220 3.960 -0.000 0.000 0.686 29 G HA3 0.260 4.220 3.960 -0.000 0.000 0.686 29 G C -0.389 174.550 174.900 0.064 0.000 1.275 29 G CA -0.129 45.031 45.100 0.099 0.000 0.871 29 G HN 0.929 nan 8.290 nan 0.000 0.603 30 R N 0.424 120.952 120.500 0.048 0.000 2.404 30 R HA 0.629 4.969 4.340 -0.000 0.000 0.291 30 R C 1.276 177.594 176.300 0.030 0.000 1.025 30 R CA 0.600 56.721 56.100 0.034 0.000 0.991 30 R CB 1.172 31.489 30.300 0.028 0.000 1.053 30 R HN 2.375 nan 8.270 nan 0.000 0.479 31 G N 2.102 110.917 108.800 0.026 0.000 2.556 31 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.283 31 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.283 31 G C -0.036 174.885 174.900 0.034 0.000 1.177 31 G CA 0.263 45.379 45.100 0.027 0.000 0.978 31 G HN 0.661 nan 8.290 nan 0.000 0.554 32 D N 2.386 122.810 120.400 0.041 0.000 2.336 32 D HA 0.457 5.097 4.640 -0.000 0.000 0.228 32 D C 1.408 177.700 176.300 -0.014 0.000 1.120 32 D CA 0.833 54.867 54.000 0.057 0.000 0.839 32 D CB -0.300 40.561 40.800 0.102 0.000 0.932 32 D HN 0.879 nan 8.370 nan 0.000 0.509 33 A N -0.142 122.676 122.820 -0.003 0.000 2.584 33 A HA 0.332 4.652 4.320 -0.000 0.000 0.239 33 A C 1.591 179.116 177.584 -0.098 0.000 1.043 33 A CA 0.931 52.968 52.037 -0.001 0.000 0.756 33 A CB -0.062 18.975 19.000 0.062 0.000 0.963 33 A HN 0.410 nan 8.150 nan 0.000 0.511 34 G N 2.299 111.049 108.800 -0.083 0.000 2.143 34 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.248 34 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.248 34 G C 0.735 175.425 174.900 -0.351 0.000 0.991 34 G CA 0.937 45.881 45.100 -0.260 0.000 0.689 34 G HN 1.701 nan 8.290 nan 0.000 0.522 35 R N 0.686 120.978 120.500 -0.347 0.000 2.355 35 R HA 0.120 4.460 4.340 -0.000 0.000 0.219 35 R C 1.153 177.222 176.300 -0.384 0.000 1.107 35 R CA 1.954 57.661 56.100 -0.656 0.000 1.021 35 R CB -0.304 29.523 30.300 -0.788 0.000 0.852 35 R HN 0.461 nan 8.270 nan 0.000 0.475 36 D N -2.256 118.043 120.400 -0.168 0.000 2.594 36 D HA 0.178 4.818 4.640 -0.000 0.000 0.256 36 D C 0.384 176.675 176.300 -0.014 0.000 1.393 36 D CA -0.411 53.550 54.000 -0.065 0.000 0.797 36 D CB 0.378 41.136 40.800 -0.070 0.000 1.110 36 D HN -0.021 nan 8.370 nan 0.000 0.495 37 K N 0.104 120.527 120.400 0.037 0.000 3.654 37 K HA 0.121 4.441 4.320 -0.000 0.000 0.263 37 K C 1.694 178.445 176.600 0.251 0.000 1.476 37 K CA 0.187 56.557 56.287 0.139 0.000 1.369 37 K CB -0.489 32.146 32.500 0.224 0.000 2.428 37 K HN 0.103 nan 8.250 nan 0.000 0.520 38 H N 1.398 120.524 119.070 0.094 0.000 2.462 38 H HA 0.136 4.692 4.556 -0.000 0.000 0.292 38 H C -0.070 175.324 175.328 0.110 0.000 1.049 38 H CA 0.876 56.993 56.048 0.115 0.000 1.334 38 H CB 0.075 29.879 29.762 0.071 0.000 1.404 38 H HN 0.312 nan 8.280 nan 0.000 0.544 39 E N 0.949 120.999 120.200 -0.250 0.000 2.939 39 E HA 0.112 4.462 4.350 -0.000 0.000 0.215 39 E C 0.308 176.814 176.600 -0.157 0.000 1.025 39 E CA -0.489 55.808 56.400 -0.171 0.000 1.259 39 E CB -0.089 29.471 29.700 -0.233 0.000 1.228 39 E HN 0.456 nan 8.360 nan 0.000 0.443 40 F N -0.087 119.727 119.950 -0.225 0.000 2.293 40 F HA -0.016 4.510 4.527 -0.000 0.000 0.300 40 F C 1.050 176.786 175.800 -0.106 0.000 1.086 40 F CA 0.221 58.080 58.000 -0.236 0.000 1.375 40 F CB -0.524 38.317 39.000 -0.264 0.000 1.045 40 F HN 0.017 nan 8.300 nan 0.000 0.516 41 H N 2.705 121.279 119.070 -0.826 0.000 3.140 41 H HA -0.067 4.489 4.556 -0.000 0.000 0.316 41 H C 0.530 175.794 175.328 -0.107 0.000 0.986 41 H CA 0.953 56.677 56.048 -0.539 0.000 1.397 41 H CB -0.395 29.051 29.762 -0.528 0.000 1.377 41 H HN 0.509 nan 8.280 nan 0.000 0.585 42 N N 0.726 119.464 118.700 0.064 0.000 2.714 42 N HA -0.229 4.510 4.740 -0.000 0.000 0.250 42 N C -0.803 174.713 175.510 0.011 0.000 1.117 42 N CA 0.259 53.331 53.050 0.036 0.000 0.719 42 N CB -1.037 37.443 38.487 -0.013 0.000 1.081 42 N HN 0.611 nan 8.380 nan 0.000 0.557 43 H N 0.641 119.722 119.070 0.018 0.000 2.472 43 H HA 0.253 4.809 4.556 -0.000 0.000 0.338 43 H C -0.029 175.316 175.328 0.029 0.000 1.133 43 H CA -0.529 55.529 56.048 0.017 0.000 1.216 43 H CB 0.864 30.639 29.762 0.022 0.000 1.497 43 H HN 0.017 nan 8.280 nan 0.000 0.500 44 E N 4.288 124.553 120.200 0.107 0.000 2.442 44 E HA 0.010 4.360 4.350 -0.000 0.000 0.262 44 E C -1.998 174.666 176.600 0.106 0.000 1.004 44 E CA -1.141 55.305 56.400 0.077 0.000 0.928 44 E CB 0.306 30.033 29.700 0.046 0.000 0.937 44 E HN 0.514 nan 8.360 nan 0.000 0.446 45 P HA 0.134 nan 4.420 nan 0.000 0.274 45 P C -0.028 177.297 177.300 0.041 0.000 1.256 45 P CA -0.304 62.832 63.100 0.060 0.000 0.795 45 P CB 0.696 32.421 31.700 0.042 0.000 1.038 46 L N 0.131 121.367 121.223 0.023 0.000 2.452 46 L HA 0.569 4.909 4.340 -0.000 0.000 0.267 46 L C 1.222 178.099 176.870 0.012 0.000 1.188 46 L CA 0.466 55.314 54.840 0.013 0.000 0.821 46 L CB -0.342 41.716 42.059 -0.003 0.000 1.102 46 L HN 0.803 nan 8.230 nan 0.000 0.470 47 G N 1.513 110.320 108.800 0.012 0.000 2.340 47 G HA2 0.002 3.962 3.960 -0.000 0.000 0.527 47 G HA3 0.002 3.962 3.960 -0.000 0.000 0.527 47 G C -1.518 173.392 174.900 0.016 0.000 1.381 47 G CA -0.944 44.164 45.100 0.012 0.000 1.001 47 G HN 0.483 nan 8.290 nan 0.000 0.626 48 K N -0.681 119.730 120.400 0.018 0.000 2.168 48 K HA 0.838 5.158 4.320 -0.000 0.000 0.239 48 K C -0.259 176.357 176.600 0.027 0.000 0.999 48 K CA -0.610 55.692 56.287 0.024 0.000 0.900 48 K CB 1.878 34.395 32.500 0.028 0.000 1.111 48 K HN 0.734 nan 8.250 nan 0.000 0.452 49 S N -0.126 115.594 115.700 0.033 0.000 2.584 49 S HA 0.506 4.976 4.470 -0.000 0.000 0.280 49 S C -0.254 174.377 174.600 0.052 0.000 1.162 49 S CA 0.172 58.394 58.200 0.037 0.000 0.951 49 S CB 0.773 63.986 63.200 0.021 0.000 1.108 49 S HN 0.974 nan 8.310 nan 0.000 0.464 50 G N 3.544 112.396 108.800 0.086 0.000 2.591 50 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.278 50 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.278 50 G C -0.371 174.665 174.900 0.227 0.000 1.293 50 G CA 0.920 46.112 45.100 0.154 0.000 0.930 50 G HN 1.980 nan 8.290 nan 0.000 0.562 51 F N -2.586 117.366 119.950 0.003 0.000 2.754 51 F HA 0.896 5.423 4.527 -0.000 0.000 0.320 51 F C -0.565 175.236 175.800 0.002 0.000 1.156 51 F CA -1.424 56.577 58.000 0.002 0.000 0.950 51 F CB 1.315 40.317 39.000 0.002 0.000 1.388 51 F HN 0.585 nan 8.300 nan 0.000 0.485 52 K N 1.222 121.574 120.400 -0.080 0.000 2.375 52 K HA 0.560 4.880 4.320 -0.000 0.000 0.249 52 K C -1.105 175.521 176.600 0.043 0.000 0.942 52 K CA -1.012 55.169 56.287 -0.177 0.000 0.806 52 K CB 2.780 35.246 32.500 -0.057 0.000 1.227 52 K HN 0.595 nan 8.250 nan 0.000 0.430 53 R N 1.743 122.228 120.500 -0.025 0.000 2.573 53 R HA 0.340 4.680 4.340 -0.000 0.000 0.272 53 R C -2.265 174.070 176.300 0.058 0.000 1.009 53 R CA -1.913 54.256 56.100 0.114 0.000 1.059 53 R CB 0.591 30.948 30.300 0.096 0.000 1.112 53 R HN 0.413 nan 8.270 nan 0.000 0.517 54 P HA -0.012 nan 4.420 nan 0.000 0.271 54 P C -0.484 176.829 177.300 0.022 0.000 1.220 54 P CA 0.139 63.263 63.100 0.040 0.000 0.768 54 P CB 0.760 32.484 31.700 0.041 0.000 0.848 55 Q N 2.257 122.064 119.800 0.011 0.000 2.308 55 Q HA -0.196 4.144 4.340 -0.000 0.000 0.209 55 Q C 1.376 177.378 176.000 0.004 0.000 0.985 55 Q CA 1.603 57.407 55.803 0.001 0.000 0.881 55 Q CB -0.341 28.395 28.738 -0.003 0.000 0.917 55 Q HN 0.607 nan 8.270 nan 0.000 0.443 56 K N -0.895 119.511 120.400 0.010 0.000 2.446 56 K HA 0.164 4.484 4.320 -0.000 0.000 0.203 56 K C 0.528 177.138 176.600 0.017 0.000 1.027 56 K CA 0.089 56.382 56.287 0.011 0.000 1.166 56 K CB 0.853 33.359 32.500 0.011 0.000 0.869 56 K HN -0.078 nan 8.250 nan 0.000 0.504 57 V N 0.578 120.505 119.914 0.021 0.000 3.398 57 V HA 0.096 4.216 4.120 -0.000 0.000 0.298 57 V C -0.173 175.938 176.094 0.029 0.000 1.496 57 V CA -0.259 62.058 62.300 0.029 0.000 1.044 57 V CB 0.321 32.166 31.823 0.037 0.000 0.880 57 V HN 0.306 nan 8.190 nan 0.000 0.443 58 Q N 0.994 120.804 119.800 0.017 0.000 2.256 58 Q HA 0.520 4.860 4.340 -0.000 0.000 0.257 58 Q C -0.634 175.370 176.000 0.007 0.000 0.936 58 Q CA -0.154 55.655 55.803 0.009 0.000 0.903 58 Q CB 2.003 30.737 28.738 -0.008 0.000 1.263 58 Q HN 0.507 nan 8.270 nan 0.000 0.440 59 E N 1.624 121.830 120.200 0.011 0.000 2.191 59 E HA 0.238 4.588 4.350 -0.000 0.000 0.274 59 E C -0.922 175.640 176.600 -0.063 0.000 0.948 59 E CA -0.561 55.841 56.400 0.003 0.000 0.802 59 E CB 1.799 31.549 29.700 0.084 0.000 1.137 59 E HN 0.338 nan 8.360 nan 0.000 0.397 60 E N 2.523 122.647 120.200 -0.126 0.000 2.267 60 E HA 0.378 4.728 4.350 -0.000 0.000 0.248 60 E C -1.398 175.007 176.600 -0.326 0.000 0.899 60 E CA -0.620 55.675 56.400 -0.175 0.000 0.764 60 E CB 1.167 30.796 29.700 -0.117 0.000 1.227 60 E HN 0.617 nan 8.360 nan 0.000 0.421 61 A N 2.990 125.521 122.820 -0.483 0.000 2.351 61 A HA 0.616 4.936 4.320 -0.000 0.000 0.257 61 A C -0.025 177.343 177.584 -0.361 0.000 1.087 61 A CA 0.024 51.614 52.037 -0.745 0.000 0.798 61 A CB 0.842 19.272 19.000 -0.950 0.000 1.033 61 A HN 0.614 nan 8.150 nan 0.000 0.488 62 A N 2.242 124.886 122.820 -0.294 0.000 2.341 62 A HA 0.573 4.893 4.320 -0.000 0.000 0.326 62 A C 0.608 178.124 177.584 -0.114 0.000 1.402 62 A CA 0.113 52.057 52.037 -0.155 0.000 0.957 62 A CB -0.665 18.268 19.000 -0.113 0.000 1.151 62 A HN 1.295 nan 8.150 nan 0.000 0.533 63 T N 0.323 114.823 114.554 -0.090 0.000 2.922 63 T HA 0.718 5.068 4.350 -0.000 0.000 0.285 63 T C -0.128 174.550 174.700 -0.036 0.000 1.005 63 T CA -0.590 61.477 62.100 -0.055 0.000 1.061 63 T CB 1.143 69.987 68.868 -0.041 0.000 1.007 63 T HN 0.733 nan 8.240 nan 0.000 0.502 64 I N 0.526 121.083 120.570 -0.021 0.000 2.775 64 I HA 0.359 4.529 4.170 -0.000 0.000 0.295 64 I C -1.596 174.527 176.117 0.010 0.000 1.287 64 I CA -0.874 60.421 61.300 -0.009 0.000 1.029 64 I CB 2.223 40.218 38.000 -0.009 0.000 1.282 64 I HN 0.682 nan 8.210 nan 0.000 0.426 65 D N 5.619 126.026 120.400 0.013 0.000 2.175 65 D HA 0.193 4.833 4.640 -0.000 0.000 0.248 65 D C 1.306 177.626 176.300 0.032 0.000 1.047 65 D CA -0.189 53.826 54.000 0.025 0.000 0.883 65 D CB 2.491 43.301 40.800 0.017 0.000 1.180 65 D HN 0.476 nan 8.370 nan 0.000 0.438 66 V N 2.077 122.020 119.914 0.048 0.000 2.324 66 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 66 V C 2.326 178.440 176.094 0.033 0.000 1.060 66 V CA 1.870 64.201 62.300 0.051 0.000 1.042 66 V CB -0.730 31.127 31.823 0.057 0.000 0.650 66 V HN 0.631 nan 8.190 nan 0.000 0.450 67 R N 0.698 121.213 120.500 0.024 0.000 2.140 67 R HA -0.297 4.043 4.340 -0.000 0.000 0.250 67 R C 2.482 178.789 176.300 0.011 0.000 1.150 67 R CA 2.509 58.618 56.100 0.015 0.000 0.966 67 R CB -0.483 29.823 30.300 0.010 0.000 0.869 67 R HN 0.799 nan 8.270 nan 0.000 0.445 68 E N 0.065 120.270 120.200 0.008 0.000 2.072 68 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 68 E C 2.076 178.671 176.600 -0.007 0.000 0.982 68 E CA 1.200 57.600 56.400 -0.001 0.000 0.803 68 E CB -0.028 29.670 29.700 -0.003 0.000 0.755 68 E HN 0.470 nan 8.360 nan 0.000 0.453 69 I N 0.967 121.537 120.570 -0.000 0.000 2.179 69 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 69 I C 2.257 178.352 176.117 -0.037 0.000 1.088 69 I CA 1.566 62.858 61.300 -0.014 0.000 1.357 69 I CB -0.315 37.692 38.000 0.012 0.000 1.051 69 I HN 0.151 nan 8.210 nan 0.000 0.409 70 D N 0.943 121.345 120.400 0.003 0.000 2.097 70 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 70 D C 2.028 178.350 176.300 0.037 0.000 0.989 70 D CA 1.257 55.288 54.000 0.051 0.000 0.827 70 D CB 0.044 40.902 40.800 0.097 0.000 0.966 70 D HN 0.251 nan 8.370 nan 0.000 0.456 71 E N -0.572 119.640 120.200 0.020 0.000 2.396 71 E HA -0.111 4.239 4.350 -0.000 0.000 0.200 71 E C 0.416 177.002 176.600 -0.024 0.000 1.023 71 E CA 0.524 56.931 56.400 0.013 0.000 0.857 71 E CB 0.036 29.739 29.700 0.004 0.000 0.775 71 E HN 0.377 nan 8.360 nan 0.000 0.525 72 N N -0.036 118.624 118.700 -0.066 0.000 2.299 72 N HA 0.014 4.754 4.740 -0.000 0.000 0.246 72 N C 1.350 176.757 175.510 -0.172 0.000 1.254 72 N CA 0.203 53.198 53.050 -0.091 0.000 0.879 72 N CB 1.243 39.694 38.487 -0.060 0.000 1.214 72 N HN 0.017 nan 8.380 nan 0.000 0.510 73 V N -0.262 119.465 119.914 -0.311 0.000 2.237 73 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 73 V C 2.647 178.477 176.094 -0.441 0.000 1.046 73 V CA 2.383 64.329 62.300 -0.591 0.000 1.007 73 V CB -1.859 29.225 31.823 -1.232 0.000 0.638 73 V HN 0.291 nan 8.190 nan 0.000 0.445 74 T N -0.322 114.040 114.554 -0.321 0.000 2.849 74 T HA -0.112 4.237 4.350 -0.000 0.000 0.270 74 T C 1.816 176.489 174.700 -0.045 0.000 1.066 74 T CA 2.097 64.142 62.100 -0.092 0.000 1.130 74 T CB -0.768 68.083 68.868 -0.029 0.000 0.864 74 T HN 0.533 nan 8.240 nan 0.000 0.481 75 L N -0.393 120.788 121.223 -0.071 0.000 2.270 75 L HA 0.324 4.663 4.340 -0.000 0.000 0.210 75 L C 2.015 178.864 176.870 -0.034 0.000 1.104 75 L CA 0.501 55.318 54.840 -0.038 0.000 0.804 75 L CB -0.450 41.586 42.059 -0.038 0.000 0.937 75 L HN 0.213 nan 8.230 nan 0.000 0.450 76 L N 0.913 122.099 121.223 -0.061 0.000 2.779 76 L HA 0.235 4.575 4.340 -0.000 0.000 0.239 76 L C 1.359 178.227 176.870 -0.002 0.000 1.245 76 L CA -0.738 54.078 54.840 -0.040 0.000 1.064 76 L CB -0.551 41.468 42.059 -0.067 0.000 1.350 76 L HN 0.147 nan 8.230 nan 0.000 0.455 77 A N 0.628 123.458 122.820 0.017 0.000 0.000 77 A HA 0.448 4.768 4.320 -0.000 0.000 0.000 77 A C 0.588 178.208 177.584 0.060 0.000 0.000 77 A CA 0.891 52.967 52.037 0.064 0.000 0.000 77 A CB 0.129 19.160 19.000 0.050 0.000 0.000 77 A HN 0.506 nan 8.150 nan 0.000 0.000 78 A N -1.235 nan 122.820 nan 0.000 0.000 78 A HA 0.606 4.926 4.320 -0.000 0.000 0.000 78 A C -1.913 175.689 177.584 0.030 0.000 0.000 78 A CA -0.288 51.763 52.037 0.024 0.000 0.000 78 A CB 0.682 19.691 19.000 0.015 0.000 0.000 78 A HN 0.802 nan 8.150 nan 0.000 0.000 79 D N 1.053 121.481 120.400 0.047 0.000 2.591 79 D HA 0.370 5.010 4.640 -0.000 0.000 0.222 79 D C -1.650 174.707 176.300 0.095 0.000 1.360 79 D CA -0.116 53.918 54.000 0.057 0.000 0.967 79 D CB 1.269 42.095 40.800 0.044 0.000 1.456 79 D HN 0.580 nan 8.370 nan 0.000 0.588 80 D N 0.278 120.722 120.400 0.074 0.000 3.888 80 D HA -0.138 4.502 4.640 -0.000 0.000 0.110 80 D C 0.077 176.436 176.300 0.098 0.000 0.927 80 D CA 1.095 55.136 54.000 0.069 0.000 0.508 80 D CB 0.571 41.407 40.800 0.059 0.000 1.015 80 D HN 0.020 nan 8.370 nan 0.000 0.499 81 V N 1.742 121.660 119.914 0.005 0.000 2.454 81 V HA 0.513 4.633 4.120 -0.000 0.000 0.255 81 V C 0.881 176.867 176.094 -0.181 0.000 1.009 81 V CA -0.230 61.981 62.300 -0.148 0.000 1.149 81 V CB 0.523 32.239 31.823 -0.178 0.000 1.418 81 V HN 0.748 nan 8.190 nan 0.000 0.567 82 A N 2.184 124.935 122.820 -0.116 0.000 2.238 82 A HA 0.351 4.671 4.320 -0.000 0.000 0.276 82 A C 0.959 178.464 177.584 -0.133 0.000 1.464 82 A CA 0.116 52.099 52.037 -0.090 0.000 0.835 82 A CB 0.032 19.010 19.000 -0.036 0.000 1.277 82 A HN 0.819 nan 8.150 nan 0.000 0.534 90 R N 1.778 122.382 120.500 0.174 0.000 2.294 90 R HA 0.840 5.179 4.340 -0.000 0.000 0.319 90 R C -1.962 174.407 176.300 0.114 0.000 0.984 90 R CA -0.572 55.595 56.100 0.112 0.000 0.861 90 R CB 1.741 32.081 30.300 0.066 0.000 1.104 90 R HN 0.664 nan 8.270 nan 0.000 0.451 91 V N 4.354 124.327 119.914 0.099 0.000 2.623 91 V HA 0.225 4.345 4.120 -0.000 0.000 0.304 91 V C -1.423 174.719 176.094 0.079 0.000 1.054 91 V CA -0.806 61.542 62.300 0.080 0.000 0.882 91 V CB 1.983 33.844 31.823 0.063 0.000 1.002 91 V HN 0.837 nan 8.190 nan 0.000 0.424 92 D N 5.256 125.693 120.400 0.062 0.000 2.468 92 D HA 0.204 4.844 4.640 -0.000 0.000 0.218 92 D C 1.212 177.539 176.300 0.044 0.000 1.155 92 D CA 0.067 54.102 54.000 0.058 0.000 0.924 92 D CB 1.544 42.370 40.800 0.044 0.000 1.029 92 D HN 0.387 nan 8.370 nan 0.000 0.515 93 V N 5.045 124.990 119.914 0.051 0.000 2.363 93 V HA -0.330 3.790 4.120 -0.000 0.000 0.254 93 V C 2.491 178.590 176.094 0.007 0.000 1.074 93 V CA 1.812 64.129 62.300 0.027 0.000 1.069 93 V CB -0.509 31.325 31.823 0.018 0.000 0.659 93 V HN 0.567 nan 8.190 nan 0.000 0.455 94 R N 0.141 120.644 120.500 0.006 0.000 2.139 94 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 94 R C 1.549 177.851 176.300 0.003 0.000 1.145 94 R CA 1.637 57.738 56.100 0.002 0.000 0.976 94 R CB -0.368 29.937 30.300 0.007 0.000 0.866 94 R HN 0.586 nan 8.270 nan 0.000 0.449 95 D N -0.228 120.177 120.400 0.009 0.000 2.319 95 D HA 0.021 4.661 4.640 -0.000 0.000 0.230 95 D C 1.066 177.368 176.300 0.003 0.000 1.094 95 D CA 0.387 54.391 54.000 0.007 0.000 0.856 95 D CB 0.729 41.537 40.800 0.013 0.000 0.915 95 D HN 0.080 nan 8.370 nan 0.000 0.517 96 V N -0.397 119.518 119.914 0.001 0.000 2.840 96 V HA 0.012 4.132 4.120 -0.000 0.000 0.234 96 V C 1.106 177.194 176.094 -0.009 0.000 1.159 96 V CA 0.072 62.369 62.300 -0.004 0.000 1.194 96 V CB 0.275 32.097 31.823 -0.002 0.000 0.971 96 V HN -0.105 nan 8.190 nan 0.000 0.494 97 V N 2.208 122.114 119.914 -0.012 0.000 2.694 97 V HA -0.010 4.110 4.120 -0.000 0.000 0.306 97 V C 0.388 176.470 176.094 -0.020 0.000 1.054 97 V CA 0.347 62.636 62.300 -0.019 0.000 1.161 97 V CB -0.113 31.694 31.823 -0.027 0.000 0.916 97 V HN 0.497 nan 8.190 nan 0.000 0.490 98 E N 2.786 122.973 120.200 -0.022 0.000 2.318 98 E HA 0.373 4.723 4.350 -0.000 0.000 0.265 98 E C 0.489 177.072 176.600 -0.028 0.000 1.069 98 E CA -0.230 56.157 56.400 -0.021 0.000 0.893 98 E CB 0.706 30.394 29.700 -0.020 0.000 1.076 98 E HN 0.770 nan 8.360 nan 0.000 0.414 99 E N -0.594 119.590 120.200 -0.027 0.000 3.975 99 E HA -0.316 4.034 4.350 -0.000 0.000 0.342 99 E C 0.770 177.347 176.600 -0.039 0.000 0.677 99 E CA 0.738 57.118 56.400 -0.034 0.000 1.238 99 E CB -1.359 28.316 29.700 -0.041 0.000 1.665 99 E HN 0.567 nan 8.360 nan 0.000 0.429 100 A N 0.675 123.474 122.820 -0.034 0.000 2.277 100 A HA -0.184 4.136 4.320 -0.000 0.000 0.208 100 A C 1.430 178.999 177.584 -0.025 0.000 1.202 100 A CA 1.602 53.618 52.037 -0.034 0.000 0.762 100 A CB -0.139 18.846 19.000 -0.025 0.000 0.770 100 A HN 0.375 nan 8.150 nan 0.000 0.487 101 D N 0.335 120.720 120.400 -0.024 0.000 2.527 101 D HA -0.080 4.560 4.640 -0.000 0.000 0.249 101 D C 0.493 176.781 176.300 -0.020 0.000 1.029 101 D CA 0.849 54.839 54.000 -0.016 0.000 0.951 101 D CB -0.681 40.111 40.800 -0.013 0.000 1.093 101 D HN 0.638 nan 8.370 nan 0.000 0.464 102 D N 1.380 121.765 120.400 -0.025 0.000 2.395 102 D HA 0.199 4.839 4.640 -0.000 0.000 0.250 102 D C 0.083 176.358 176.300 -0.043 0.000 1.203 102 D CA -0.045 53.938 54.000 -0.028 0.000 0.872 102 D CB 0.062 40.846 40.800 -0.026 0.000 0.941 102 D HN -0.004 nan 8.370 nan 0.000 0.504 103 A N 0.257 123.046 122.820 -0.052 0.000 2.350 103 A HA 0.253 4.573 4.320 -0.000 0.000 0.324 103 A C 0.702 178.241 177.584 -0.075 0.000 1.118 103 A CA -0.727 51.256 52.037 -0.090 0.000 0.783 103 A CB 1.419 20.349 19.000 -0.117 0.000 1.236 103 A HN -0.135 nan 8.150 nan 0.000 0.457 104 D N -0.256 120.081 120.400 -0.106 0.000 2.263 104 D HA 0.027 4.666 4.640 -0.000 0.000 0.208 104 D C -0.304 176.067 176.300 0.119 0.000 0.971 104 D CA 2.336 56.331 54.000 -0.008 0.000 0.867 104 D CB -0.074 40.736 40.800 0.017 0.000 0.929 104 D HN 0.636 nan 8.370 nan 0.000 0.492 105 Y N -3.872 116.407 120.300 -0.035 0.000 2.841 105 Y HA 0.336 4.886 4.550 -0.000 0.000 0.373 105 Y C -1.764 174.098 175.900 -0.063 0.000 1.170 105 Y CA -1.340 56.732 58.100 -0.047 0.000 1.196 105 Y CB 0.594 39.025 38.460 -0.048 0.000 1.433 105 Y HN -0.359 nan 8.280 nan 0.000 0.479 106 V N 2.643 122.666 119.914 0.183 0.000 2.398 106 V HA 0.547 4.667 4.120 -0.000 0.000 0.286 106 V C -0.379 175.749 176.094 0.057 0.000 1.026 106 V CA -0.715 61.612 62.300 0.045 0.000 0.868 106 V CB 1.296 33.108 31.823 -0.018 0.000 0.982 106 V HN 0.747 nan 8.190 nan 0.000 0.443 107 K N 3.629 124.033 120.400 0.007 0.000 2.324 107 K HA 0.728 5.048 4.320 -0.000 0.000 0.253 107 K C -1.580 174.961 176.600 -0.098 0.000 0.932 107 K CA -0.589 55.674 56.287 -0.041 0.000 0.799 107 K CB 2.230 34.793 32.500 0.106 0.000 1.154 107 K HN 0.446 nan 8.250 nan 0.000 0.425 108 V N 5.980 125.792 119.914 -0.171 0.000 2.350 108 V HA 0.318 4.438 4.120 -0.000 0.000 0.276 108 V C -0.102 176.036 176.094 0.073 0.000 1.028 108 V CA -0.749 61.538 62.300 -0.022 0.000 0.860 108 V CB 0.984 32.859 31.823 0.086 0.000 0.990 108 V HN 0.698 nan 8.190 nan 0.000 0.453 109 L N 3.673 124.930 121.223 0.058 0.000 2.360 109 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 109 L C 1.119 178.033 176.870 0.073 0.000 1.057 109 L CA -0.420 54.458 54.840 0.063 0.000 0.803 109 L CB 1.196 43.276 42.059 0.035 0.000 1.207 109 L HN 0.720 nan 8.230 nan 0.000 0.445 110 G N 1.353 110.193 108.800 0.067 0.000 4.126 110 G HA2 0.504 4.464 3.960 -0.000 0.000 0.282 110 G HA3 0.504 4.464 3.960 -0.000 0.000 0.282 110 G C -0.112 174.810 174.900 0.037 0.000 1.221 110 G CA -0.124 45.010 45.100 0.057 0.000 1.527 110 G HN 0.633 nan 8.290 nan 0.000 0.612 111 A N 0.674 123.513 122.820 0.031 0.000 2.276 111 A HA 0.949 5.268 4.320 -0.000 0.000 0.316 111 A C 0.829 178.423 177.584 0.017 0.000 1.229 111 A CA 0.273 52.322 52.037 0.020 0.000 0.851 111 A CB 0.725 19.734 19.000 0.015 0.000 1.165 111 A HN 2.012 nan 8.150 nan 0.000 0.513 112 G N 1.545 110.352 108.800 0.012 0.000 2.500 112 G HA2 0.001 3.961 3.960 -0.000 0.000 0.209 112 G HA3 0.001 3.961 3.960 -0.000 0.000 0.209 112 G C -0.624 174.279 174.900 0.005 0.000 1.283 112 G CA -0.322 44.782 45.100 0.007 0.000 0.960 112 G HN 0.983 nan 8.290 nan 0.000 0.528 113 Q N -1.461 118.338 119.800 -0.001 0.000 2.248 113 Q HA 0.678 5.017 4.340 -0.000 0.000 0.263 113 Q C -0.546 175.449 176.000 -0.008 0.000 1.007 113 Q CA -0.908 54.890 55.803 -0.009 0.000 0.877 113 Q CB 2.680 31.405 28.738 -0.023 0.000 1.315 113 Q HN 0.647 nan 8.270 nan 0.000 0.454 114 V N 2.134 122.039 119.914 -0.015 0.000 2.327 114 V HA 0.279 4.399 4.120 -0.000 0.000 0.272 114 V C -0.277 175.782 176.094 -0.059 0.000 1.019 114 V CA -0.562 61.735 62.300 -0.005 0.000 0.814 114 V CB 0.785 32.622 31.823 0.024 0.000 1.040 114 V HN 0.675 nan 8.190 nan 0.000 0.440 115 R N 2.972 123.366 120.500 -0.176 0.000 3.192 115 R HA 0.374 4.714 4.340 -0.000 0.000 0.264 115 R C -0.081 175.833 176.300 -0.643 0.000 1.464 115 R CA 0.021 55.911 56.100 -0.349 0.000 1.309 115 R CB -0.157 29.911 30.300 -0.387 0.000 1.283 115 R HN 0.681 nan 8.270 nan 0.000 0.584 116 H N -0.348 118.746 119.070 0.041 0.000 2.948 116 H HA 0.194 4.750 4.556 -0.000 0.000 0.315 116 H C -0.781 174.602 175.328 0.091 0.000 1.360 116 H CA -0.965 55.137 56.048 0.089 0.000 1.125 116 H CB 1.146 30.965 29.762 0.096 0.000 1.844 116 H HN 0.115 nan 8.280 nan 0.000 0.529 117 E N 1.872 122.245 120.200 0.287 0.000 2.115 117 E HA 0.439 4.789 4.350 -0.000 0.000 0.282 117 E C -0.454 176.275 176.600 0.215 0.000 0.987 117 E CA -0.341 56.164 56.400 0.176 0.000 0.797 117 E CB 1.389 31.163 29.700 0.123 0.000 1.086 117 E HN 0.168 nan 8.360 nan 0.000 0.397 118 L N 2.154 123.465 121.223 0.147 0.000 2.362 118 L HA 0.437 4.777 4.340 -0.000 0.000 0.271 118 L C -0.111 176.808 176.870 0.082 0.000 1.002 118 L CA -0.813 54.109 54.840 0.137 0.000 0.818 118 L CB 2.188 44.312 42.059 0.109 0.000 1.298 118 L HN 0.429 nan 8.230 nan 0.000 0.420 119 T N 3.776 118.384 114.554 0.090 0.000 3.154 119 T HA 0.461 4.811 4.350 -0.000 0.000 0.381 119 T C -0.072 174.674 174.700 0.077 0.000 1.368 119 T CA -0.392 61.743 62.100 0.058 0.000 1.155 119 T CB -0.149 68.752 68.868 0.056 0.000 1.120 119 T HN 0.242 nan 8.240 nan 0.000 0.570 120 L N 3.200 124.469 121.223 0.076 0.000 2.349 120 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 120 L C 0.060 177.087 176.870 0.262 0.000 1.115 120 L CA -0.620 54.323 54.840 0.171 0.000 0.820 120 L CB 0.865 43.077 42.059 0.254 0.000 1.135 120 L HN 0.430 nan 8.230 nan 0.000 0.445 121 I N 3.111 123.837 120.570 0.260 0.000 2.411 121 I HA 0.627 4.797 4.170 -0.000 0.000 0.284 121 I C -0.129 176.090 176.117 0.170 0.000 1.012 121 I CA -0.093 61.357 61.300 0.249 0.000 1.119 121 I CB 1.631 39.710 38.000 0.132 0.000 1.261 121 I HN 0.760 nan 8.210 nan 0.000 0.448 122 A N 4.529 127.420 122.820 0.118 0.000 2.583 122 A HA 0.472 4.792 4.320 -0.000 0.000 0.289 122 A C -0.179 177.271 177.584 -0.223 0.000 1.151 122 A CA -0.574 51.340 52.037 -0.205 0.000 0.695 122 A CB 1.305 19.951 19.000 -0.589 0.000 1.290 122 A HN 0.608 nan 8.150 nan 0.000 0.419 123 D N -0.042 120.241 120.400 -0.196 0.000 2.363 123 D HA 0.155 4.795 4.640 -0.000 0.000 0.220 123 D C -0.467 175.697 176.300 -0.227 0.000 0.994 123 D CA 1.662 55.578 54.000 -0.139 0.000 0.890 123 D CB 0.367 41.137 40.800 -0.049 0.000 0.906 123 D HN 0.582 nan 8.370 nan 0.000 0.530 124 D N -1.434 118.724 120.400 -0.404 0.000 2.884 124 D HA 0.204 4.844 4.640 -0.000 0.000 0.255 124 D C -1.785 174.176 176.300 -0.566 0.000 1.142 124 D CA -0.551 53.256 54.000 -0.321 0.000 0.726 124 D CB 0.475 41.154 40.800 -0.202 0.000 1.436 124 D HN -0.282 nan 8.370 nan 0.000 0.441 125 F N 0.475 120.437 119.950 0.020 0.000 2.640 125 F HA 0.663 5.190 4.527 -0.000 0.000 0.324 125 F C 0.520 176.335 175.800 0.025 0.000 1.077 125 F CA -0.796 57.221 58.000 0.028 0.000 0.965 125 F CB 1.999 41.011 39.000 0.020 0.000 1.351 125 F HN 0.280 nan 8.300 nan 0.000 0.487 126 S N -0.796 115.038 115.700 0.224 0.000 2.608 126 S HA 0.302 4.772 4.470 -0.000 0.000 0.291 126 S C 0.783 175.450 174.600 0.111 0.000 1.146 126 S CA -0.604 57.673 58.200 0.129 0.000 1.043 126 S CB 1.760 65.016 63.200 0.092 0.000 1.037 126 S HN 0.839 nan 8.310 nan 0.000 0.520 127 E N 2.254 122.498 120.200 0.073 0.000 2.068 127 E HA -0.239 4.111 4.350 -0.000 0.000 0.207 127 E C 1.977 178.601 176.600 0.041 0.000 1.032 127 E CA 1.882 58.312 56.400 0.048 0.000 0.839 127 E CB -1.034 28.686 29.700 0.034 0.000 0.758 127 E HN 0.938 nan 8.360 nan 0.000 0.457 128 G N 0.095 108.920 108.800 0.042 0.000 2.462 128 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 128 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 128 G C 1.581 176.506 174.900 0.042 0.000 1.121 128 G CA 0.978 46.099 45.100 0.034 0.000 0.758 128 G HN 0.448 nan 8.290 nan 0.000 0.559 129 A N 0.624 123.486 122.820 0.070 0.000 1.902 129 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 129 A C 2.443 180.049 177.584 0.037 0.000 1.181 129 A CA 1.515 53.609 52.037 0.094 0.000 0.623 129 A CB -0.316 18.803 19.000 0.198 0.000 0.818 129 A HN 0.360 nan 8.150 nan 0.000 0.443 130 R N -0.603 119.898 120.500 0.002 0.000 2.055 130 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 130 R C 2.120 178.396 176.300 -0.039 0.000 1.143 130 R CA 1.391 57.449 56.100 -0.070 0.000 0.945 130 R CB -0.454 29.801 30.300 -0.075 0.000 0.841 130 R HN 0.631 nan 8.270 nan 0.000 0.429 131 E N 0.480 120.670 120.200 -0.015 0.000 2.236 131 E HA -0.272 4.078 4.350 -0.000 0.000 0.205 131 E C 1.819 178.415 176.600 -0.008 0.000 1.028 131 E CA 1.582 57.976 56.400 -0.010 0.000 0.827 131 E CB 0.053 29.753 29.700 0.000 0.000 0.735 131 E HN 0.308 nan 8.360 nan 0.000 0.470 132 K N -0.177 120.221 120.400 -0.002 0.000 2.063 132 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 132 K C 2.228 178.827 176.600 -0.002 0.000 1.039 132 K CA 0.722 57.010 56.287 0.002 0.000 0.957 132 K CB -0.014 32.493 32.500 0.013 0.000 0.764 132 K HN -0.071 nan 8.250 nan 0.000 0.447 133 V N 2.317 122.227 119.914 -0.007 0.000 2.282 133 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 133 V C 2.079 178.159 176.094 -0.024 0.000 1.057 133 V CA 1.908 64.200 62.300 -0.014 0.000 1.032 133 V CB -0.474 31.322 31.823 -0.046 0.000 0.645 133 V HN 0.339 nan 8.190 nan 0.000 0.447 134 E N 0.273 120.447 120.200 -0.044 0.000 2.028 134 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 134 E C 2.262 178.850 176.600 -0.019 0.000 0.988 134 E CA 1.119 57.496 56.400 -0.039 0.000 0.799 134 E CB -0.591 29.080 29.700 -0.049 0.000 0.755 134 E HN 0.627 nan 8.360 nan 0.000 0.447 135 G N 0.332 109.123 108.800 -0.015 0.000 2.601 135 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 135 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 135 G C 0.849 175.747 174.900 -0.003 0.000 1.132 135 G CA 0.757 45.852 45.100 -0.009 0.000 0.761 135 G HN 0.277 nan 8.290 nan 0.000 0.550 136 A N -0.419 122.402 122.820 0.002 0.000 2.749 136 A HA 0.587 4.907 4.320 -0.000 0.000 0.299 136 A C 1.454 179.051 177.584 0.021 0.000 1.105 136 A CA 0.646 52.690 52.037 0.011 0.000 0.987 136 A CB -0.370 18.640 19.000 0.016 0.000 1.180 136 A HN 1.441 nan 8.150 nan 0.000 0.528 137 G N -0.576 108.230 108.800 0.010 0.000 2.305 137 G HA2 0.038 3.998 3.960 -0.000 0.000 0.287 137 G HA3 0.038 3.998 3.960 -0.000 0.000 0.287 137 G C 0.549 175.460 174.900 0.017 0.000 1.036 137 G CA 0.520 45.627 45.100 0.011 0.000 0.887 137 G HN 1.498 nan 8.290 nan 0.000 0.505 138 G N -1.058 107.747 108.800 0.009 0.000 2.511 138 G HA2 0.908 4.868 3.960 -0.000 0.000 0.318 138 G HA3 0.908 4.868 3.960 -0.000 0.000 0.318 138 G C -0.064 174.821 174.900 -0.024 0.000 1.210 138 G CA 0.377 45.482 45.100 0.009 0.000 0.969 138 G HN 1.471 nan 8.290 nan 0.000 0.484 139 S N -1.511 114.170 115.700 -0.032 0.000 2.568 139 S HA 0.740 5.210 4.470 -0.000 0.000 0.302 139 S C -1.140 173.384 174.600 -0.127 0.000 1.082 139 S CA -0.875 57.285 58.200 -0.067 0.000 1.009 139 S CB 2.141 65.318 63.200 -0.039 0.000 1.069 139 S HN 0.768 nan 8.310 nan 0.000 0.500 140 V N 1.485 121.272 119.914 -0.211 0.000 2.444 140 V HA 0.484 4.604 4.120 -0.000 0.000 0.294 140 V C -1.059 174.882 176.094 -0.255 0.000 1.022 140 V CA -0.438 61.603 62.300 -0.430 0.000 0.850 140 V CB 1.513 32.869 31.823 -0.778 0.000 0.992 140 V HN 1.036 nan 8.190 nan 0.000 0.426 141 E N 5.121 125.274 120.200 -0.079 0.000 2.145 141 E HA 0.362 4.712 4.350 -0.000 0.000 0.262 141 E C -1.109 175.648 176.600 0.262 0.000 0.883 141 E CA -0.793 55.653 56.400 0.077 0.000 0.748 141 E CB 2.207 31.949 29.700 0.070 0.000 1.140 141 E HN 0.429 nan 8.360 nan 0.000 0.417 142 L N 2.745 124.112 121.223 0.239 0.000 2.397 142 L HA 0.174 4.514 4.340 -0.000 0.000 0.271 142 L C 0.200 177.142 176.870 0.119 0.000 1.148 142 L CA 0.544 55.532 54.840 0.247 0.000 0.825 142 L CB 1.090 43.255 42.059 0.177 0.000 1.117 142 L HN 0.448 nan 8.230 nan 0.000 0.456 143 T N 3.164 117.763 114.554 0.074 0.000 2.788 143 T HA 0.057 4.407 4.350 -0.000 0.000 0.287 143 T C 0.939 175.651 174.700 0.020 0.000 1.007 143 T CA -0.390 61.733 62.100 0.038 0.000 1.005 143 T CB 0.456 69.334 68.868 0.016 0.000 1.012 143 T HN 0.593 nan 8.240 nan 0.000 0.530 144 D N 0.456 120.865 120.400 0.015 0.000 2.123 144 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 144 D C 2.071 178.368 176.300 -0.005 0.000 0.992 144 D CA 0.890 54.894 54.000 0.007 0.000 0.833 144 D CB -0.021 40.784 40.800 0.008 0.000 0.954 144 D HN 0.351 nan 8.370 nan 0.000 0.455 145 L N 0.797 122.015 121.223 -0.008 0.000 2.083 145 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 145 L C 2.243 179.080 176.870 -0.054 0.000 1.083 145 L CA 1.511 56.337 54.840 -0.023 0.000 0.752 145 L CB -0.510 41.542 42.059 -0.012 0.000 0.899 145 L HN 0.015 nan 8.230 nan 0.000 0.433 146 G N -0.484 108.287 108.800 -0.049 0.000 2.537 146 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 146 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 146 G C 0.740 175.611 174.900 -0.049 0.000 1.111 146 G CA 0.204 45.264 45.100 -0.066 0.000 0.748 146 G HN 0.547 nan 8.290 nan 0.000 0.564 147 E N 0.503 120.684 120.200 -0.031 0.000 2.515 147 E HA 0.140 4.490 4.350 -0.000 0.000 0.315 147 E C 0.310 176.889 176.600 -0.036 0.000 1.523 147 E CA -0.020 56.366 56.400 -0.022 0.000 1.704 147 E CB 0.065 29.759 29.700 -0.010 0.000 1.395 147 E HN 0.521 nan 8.360 nan 0.000 0.490 148 E N 0.698 120.863 120.200 -0.058 0.000 2.676 148 E HA 0.101 4.451 4.350 -0.000 0.000 0.222 148 E C -0.014 176.551 176.600 -0.058 0.000 0.968 148 E CA -0.115 56.246 56.400 -0.065 0.000 1.090 148 E CB 0.777 30.413 29.700 -0.107 0.000 1.066 148 E HN 0.050 nan 8.360 nan 0.000 0.496 149 R N 2.025 122.498 120.500 -0.044 0.000 2.280 149 R HA 0.314 4.654 4.340 -0.000 0.000 0.326 149 R C -0.375 175.916 176.300 -0.015 0.000 1.080 149 R CA 0.218 56.300 56.100 -0.030 0.000 1.002 149 R CB 0.715 31.002 30.300 -0.022 0.000 1.136 149 R HN 0.084 nan 8.270 nan 0.000 0.509 150 Q N 0.000 119.792 119.800 -0.013 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 -0.007 0.000 1.022 150 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481