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 1k73_1_M 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 1.613 117.308 115.700 -0.008 0.000 2.672 2 S HA 0.528 4.998 4.470 -0.000 0.000 0.276 2 S C 1.366 175.957 174.600 -0.013 0.000 1.207 2 S CA -0.828 57.367 58.200 -0.008 0.000 1.002 2 S CB 1.831 65.029 63.200 -0.004 0.000 0.998 2 S HN 0.820 nan 8.310 nan 0.000 0.542 3 K N 1.235 121.627 120.400 -0.012 0.000 2.009 3 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 3 K C 1.985 178.568 176.600 -0.028 0.000 1.049 3 K CA 1.618 57.894 56.287 -0.019 0.000 0.929 3 K CB -0.371 32.123 32.500 -0.010 0.000 0.714 3 K HN 0.666 nan 8.250 nan 0.000 0.440 4 K N 0.536 120.929 120.400 -0.012 0.000 2.059 4 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 4 K C 2.109 178.692 176.600 -0.028 0.000 1.050 4 K CA 1.781 58.063 56.287 -0.008 0.000 0.927 4 K CB -0.167 32.344 32.500 0.019 0.000 0.714 4 K HN -0.024 nan 8.250 nan 0.000 0.447 5 K N 1.334 121.722 120.400 -0.020 0.000 2.360 5 K HA -0.115 4.205 4.320 -0.000 0.000 0.201 5 K C 1.331 177.907 176.600 -0.041 0.000 1.046 5 K CA 1.322 57.596 56.287 -0.022 0.000 0.940 5 K CB 0.042 32.534 32.500 -0.013 0.000 0.748 5 K HN 0.065 nan 8.250 nan 0.000 0.465 6 R N -0.637 119.828 120.500 -0.059 0.000 2.362 6 R HA 0.121 4.461 4.340 -0.000 0.000 0.227 6 R C 1.097 177.324 176.300 -0.122 0.000 0.905 6 R CA -0.061 55.998 56.100 -0.070 0.000 1.067 6 R CB 0.389 30.658 30.300 -0.052 0.000 1.078 6 R HN 0.156 nan 8.270 nan 0.000 0.516 7 Q N 0.505 120.186 119.800 -0.199 0.000 2.311 7 Q HA 0.022 4.362 4.340 -0.000 0.000 0.203 7 Q C 0.351 176.125 176.000 -0.377 0.000 0.954 7 Q CA 0.663 56.210 55.803 -0.426 0.000 0.885 7 Q CB 0.136 28.370 28.738 -0.839 0.000 0.963 7 Q HN 0.062 nan 8.270 nan 0.000 0.471 8 R N 0.735 121.137 120.500 -0.164 0.000 2.446 8 R HA 0.134 4.474 4.340 -0.000 0.000 0.325 8 R C 0.879 177.158 176.300 -0.034 0.000 0.997 8 R CA 1.002 57.076 56.100 -0.043 0.000 1.010 8 R CB -0.357 29.941 30.300 -0.004 0.000 0.946 8 R HN 0.480 nan 8.270 nan 0.000 0.422 9 G N 1.117 109.916 108.800 -0.002 0.000 2.211 9 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.201 9 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.201 9 G C 0.726 175.625 174.900 -0.002 0.000 0.997 9 G CA 0.260 45.360 45.100 0.000 0.000 0.652 9 G HN 0.575 nan 8.290 nan 0.000 0.500 10 S N 0.219 115.909 115.700 -0.016 0.000 2.528 10 S HA 0.251 4.721 4.470 -0.000 0.000 0.219 10 S C 1.605 176.235 174.600 0.050 0.000 0.985 10 S CA 1.329 59.525 58.200 -0.007 0.000 0.914 10 S CB 0.290 63.453 63.200 -0.062 0.000 0.776 10 S HN 1.540 nan 8.310 nan 0.000 0.526 11 R N 0.411 120.969 120.500 0.097 0.000 1.247 11 R HA -0.292 4.048 4.340 -0.000 0.000 0.031 11 R C 1.334 177.737 176.300 0.172 0.000 0.958 11 R CA 2.693 58.860 56.100 0.111 0.000 1.979 11 R CB -2.716 27.609 30.300 0.043 0.000 0.185 11 R HN 0.644 nan 8.270 nan 0.000 0.728 12 T N -2.219 112.423 114.554 0.147 0.000 3.129 12 T HA 0.131 4.481 4.350 -0.000 0.000 0.251 12 T C 0.506 175.339 174.700 0.221 0.000 1.117 12 T CA 0.726 62.914 62.100 0.147 0.000 1.034 12 T CB -0.359 68.569 68.868 0.099 0.000 0.968 12 T HN 0.635 nan 8.240 nan 0.000 0.526 13 H N 1.210 120.291 119.070 0.018 0.000 2.655 13 H HA -0.201 4.355 4.556 -0.000 0.000 0.313 13 H C 1.480 176.820 175.328 0.021 0.000 1.141 13 H CA 0.400 56.458 56.048 0.017 0.000 1.138 13 H CB -1.671 28.102 29.762 0.017 0.000 1.446 13 H HN 0.810 nan 8.280 nan 0.000 0.415 14 G N -1.232 107.626 108.800 0.097 0.000 2.155 14 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 14 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 14 G C 1.106 176.051 174.900 0.076 0.000 0.983 14 G CA 0.521 45.661 45.100 0.067 0.000 0.676 14 G HN 0.827 nan 8.290 nan 0.000 0.528 15 G N -0.666 108.186 108.800 0.088 0.000 3.042 15 G HA2 0.550 4.510 3.960 -0.000 0.000 0.212 15 G HA3 0.550 4.510 3.960 -0.000 0.000 0.212 15 G C 1.517 176.456 174.900 0.065 0.000 1.166 15 G CA 1.525 46.673 45.100 0.080 0.000 0.767 15 G HN 2.043 nan 8.290 nan 0.000 0.546 16 G N -0.071 108.764 108.800 0.059 0.000 2.488 16 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.237 16 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.237 16 G C 0.418 175.349 174.900 0.051 0.000 1.209 16 G CA 0.220 45.350 45.100 0.050 0.000 0.929 16 G HN 1.183 nan 8.290 nan 0.000 0.578 17 S N 0.799 116.525 115.700 0.044 0.000 2.558 17 S HA 0.214 4.684 4.470 -0.000 0.000 0.288 17 S C 1.695 176.334 174.600 0.066 0.000 1.318 17 S CA 0.932 59.170 58.200 0.063 0.000 1.056 17 S CB 0.309 63.532 63.200 0.038 0.000 0.853 17 S HN 1.697 nan 8.310 nan 0.000 0.505 18 H N 3.840 122.896 119.070 -0.023 0.000 2.567 18 H HA 0.163 4.719 4.556 -0.000 0.000 0.276 18 H C 0.738 176.033 175.328 -0.056 0.000 1.016 18 H CA 0.804 56.831 56.048 -0.034 0.000 1.186 18 H CB -0.092 29.657 29.762 -0.023 0.000 1.351 18 H HN 0.658 nan 8.280 nan 0.000 0.605 19 K N 0.131 120.311 120.400 -0.368 0.000 2.404 19 K HA 0.052 4.371 4.320 -0.000 0.000 0.194 19 K C 0.918 177.346 176.600 -0.286 0.000 1.023 19 K CA -0.188 55.843 56.287 -0.427 0.000 1.094 19 K CB 0.486 32.823 32.500 -0.272 0.000 0.841 19 K HN 0.238 nan 8.250 nan 0.000 0.523 20 N N 1.401 119.939 118.700 -0.271 0.000 2.178 20 N HA -0.027 4.713 4.740 -0.000 0.000 0.189 20 N C 0.344 175.425 175.510 -0.715 0.000 1.048 20 N CA 0.765 53.548 53.050 -0.445 0.000 0.855 20 N CB -0.054 38.242 38.487 -0.318 0.000 1.028 20 N HN -0.010 nan 8.380 nan 0.000 0.441 21 R N 2.097 122.319 120.500 -0.463 0.000 3.097 21 R HA 0.073 4.413 4.340 -0.000 0.000 0.212 21 R C 0.683 176.878 176.300 -0.175 0.000 1.651 21 R CA 0.317 56.245 56.100 -0.288 0.000 1.134 21 R CB 0.119 30.361 30.300 -0.098 0.000 1.241 21 R HN 0.242 nan 8.270 nan 0.000 0.640 22 R N -0.259 120.138 120.500 -0.173 0.000 2.328 22 R HA 0.352 4.692 4.340 -0.000 0.000 0.114 22 R C 1.166 177.454 176.300 -0.020 0.000 1.543 22 R CA -0.267 55.780 56.100 -0.088 0.000 1.352 22 R CB -0.148 30.093 30.300 -0.099 0.000 1.142 22 R HN 0.429 nan 8.270 nan 0.000 0.443 23 G N -0.568 108.231 108.800 -0.001 0.000 2.630 23 G HA2 0.325 4.285 3.960 -0.000 0.000 0.223 23 G HA3 0.325 4.285 3.960 -0.000 0.000 0.223 23 G C 0.538 175.474 174.900 0.059 0.000 1.434 23 G CA 0.211 45.325 45.100 0.024 0.000 1.057 23 G HN 0.481 nan 8.290 nan 0.000 0.570 24 A N -0.909 121.940 122.820 0.049 0.000 2.172 24 A HA 0.171 4.491 4.320 -0.000 0.000 0.216 24 A C 2.411 180.037 177.584 0.070 0.000 1.154 24 A CA 1.875 53.947 52.037 0.058 0.000 0.701 24 A CB -0.808 18.218 19.000 0.043 0.000 0.789 24 A HN 0.919 nan 8.150 nan 0.000 0.465 25 G N -1.149 107.690 108.800 0.065 0.000 2.432 25 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 25 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 25 G C 1.425 176.388 174.900 0.104 0.000 1.135 25 G CA 1.249 46.386 45.100 0.061 0.000 0.767 25 G HN 0.712 nan 8.290 nan 0.000 0.550 26 H N 0.682 119.754 119.070 0.003 0.000 2.545 26 H HA 0.136 4.692 4.556 -0.000 0.000 0.282 26 H C 2.264 177.605 175.328 0.023 0.000 1.020 26 H CA 0.811 56.863 56.048 0.006 0.000 1.243 26 H CB 0.117 29.878 29.762 -0.001 0.000 1.377 26 H HN 0.316 nan 8.280 nan 0.000 0.581 27 R N -1.278 119.241 120.500 0.032 0.000 2.437 27 R HA 0.223 4.563 4.340 -0.000 0.000 0.257 27 R C 0.800 177.132 176.300 0.054 0.000 0.927 27 R CA 0.438 56.534 56.100 -0.007 0.000 1.078 27 R CB 0.737 31.048 30.300 0.018 0.000 1.161 27 R HN 0.326 nan 8.270 nan 0.000 0.529 28 G N 1.387 110.238 108.800 0.085 0.000 2.198 28 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.257 28 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.257 28 G C 0.380 175.418 174.900 0.231 0.000 1.042 28 G CA 0.204 45.410 45.100 0.176 0.000 0.791 28 G HN 0.749 nan 8.290 nan 0.000 0.502 29 G N -1.845 107.028 108.800 0.122 0.000 2.629 29 G HA2 0.276 4.236 3.960 -0.000 0.000 0.686 29 G HA3 0.276 4.236 3.960 -0.000 0.000 0.686 29 G C -0.360 174.583 174.900 0.071 0.000 1.232 29 G CA 0.101 45.262 45.100 0.102 0.000 0.803 29 G HN 1.022 nan 8.290 nan 0.000 0.638 30 R N 0.846 121.378 120.500 0.052 0.000 2.489 30 R HA 0.524 4.864 4.340 -0.000 0.000 0.287 30 R C 1.718 178.039 176.300 0.035 0.000 1.053 30 R CA 2.307 58.430 56.100 0.038 0.000 1.036 30 R CB 0.416 30.734 30.300 0.030 0.000 0.966 30 R HN 2.474 nan 8.270 nan 0.000 0.432 31 G N 3.053 111.873 108.800 0.032 0.000 2.634 31 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.309 31 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.309 31 G C -0.010 174.914 174.900 0.041 0.000 1.265 31 G CA 0.466 45.585 45.100 0.032 0.000 0.998 31 G HN 0.671 nan 8.290 nan 0.000 0.551 32 D N 2.427 122.851 120.400 0.040 0.000 2.400 32 D HA 0.461 5.101 4.640 -0.000 0.000 0.243 32 D C 1.275 177.555 176.300 -0.034 0.000 1.184 32 D CA 0.855 54.880 54.000 0.042 0.000 0.853 32 D CB -0.485 40.349 40.800 0.057 0.000 0.944 32 D HN 0.832 nan 8.370 nan 0.000 0.501 33 A N -0.401 122.412 122.820 -0.011 0.000 2.520 33 A HA 0.424 4.744 4.320 -0.000 0.000 0.245 33 A C 1.592 179.108 177.584 -0.113 0.000 1.072 33 A CA 0.664 52.690 52.037 -0.018 0.000 0.761 33 A CB 0.147 19.178 19.000 0.051 0.000 1.004 33 A HN 0.386 nan 8.150 nan 0.000 0.499 34 G N 2.213 110.910 108.800 -0.171 0.000 2.157 34 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.248 34 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.248 34 G C 0.788 175.436 174.900 -0.419 0.000 0.979 34 G CA 0.826 45.667 45.100 -0.432 0.000 0.650 34 G HN 1.552 nan 8.290 nan 0.000 0.529 35 R N 0.997 121.253 120.500 -0.406 0.000 2.397 35 R HA 0.086 4.426 4.340 -0.000 0.000 0.213 35 R C 1.455 177.540 176.300 -0.358 0.000 1.102 35 R CA 2.040 57.722 56.100 -0.697 0.000 1.040 35 R CB -0.316 29.450 30.300 -0.890 0.000 0.844 35 R HN 0.490 nan 8.270 nan 0.000 0.478 36 D N -1.830 118.450 120.400 -0.200 0.000 2.500 36 D HA 0.105 4.745 4.640 -0.000 0.000 0.218 36 D C 0.605 176.860 176.300 -0.075 0.000 1.140 36 D CA -0.188 53.749 54.000 -0.105 0.000 0.830 36 D CB 0.301 41.044 40.800 -0.095 0.000 1.055 36 D HN 0.007 nan 8.370 nan 0.000 0.512 37 K N 0.514 120.876 120.400 -0.064 0.000 4.450 37 K HA 0.120 4.440 4.320 -0.000 0.000 0.247 37 K C 1.915 178.593 176.600 0.129 0.000 1.242 37 K CA 0.176 56.480 56.287 0.029 0.000 1.820 37 K CB -0.713 31.861 32.500 0.123 0.000 2.701 37 K HN 0.111 nan 8.250 nan 0.000 0.569 38 H N 1.377 120.503 119.070 0.094 0.000 2.495 38 H HA 0.127 4.683 4.556 -0.000 0.000 0.287 38 H C -0.169 175.239 175.328 0.134 0.000 1.033 38 H CA 0.805 56.927 56.048 0.123 0.000 1.307 38 H CB 0.148 29.958 29.762 0.080 0.000 1.401 38 H HN 0.330 nan 8.280 nan 0.000 0.555 39 E N 0.873 120.949 120.200 -0.206 0.000 3.167 39 E HA 0.111 4.461 4.350 -0.000 0.000 0.210 39 E C 0.308 176.865 176.600 -0.072 0.000 1.004 39 E CA -0.475 55.875 56.400 -0.082 0.000 1.256 39 E CB -0.073 29.570 29.700 -0.095 0.000 1.193 39 E HN 0.453 nan 8.360 nan 0.000 0.448 40 F N -0.114 119.708 119.950 -0.214 0.000 2.293 40 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 40 F C 1.065 176.857 175.800 -0.015 0.000 1.086 40 F CA 0.197 58.087 58.000 -0.184 0.000 1.375 40 F CB -0.564 38.288 39.000 -0.245 0.000 1.045 40 F HN 0.017 nan 8.300 nan 0.000 0.516 41 H N 2.827 121.375 119.070 -0.870 0.000 3.195 41 H HA -0.074 4.482 4.556 -0.000 0.000 0.302 41 H C 0.393 175.633 175.328 -0.146 0.000 0.950 41 H CA 0.955 56.649 56.048 -0.591 0.000 1.398 41 H CB -0.539 28.885 29.762 -0.564 0.000 1.377 41 H HN 0.533 nan 8.280 nan 0.000 0.572 42 N N 1.306 120.020 118.700 0.024 0.000 2.754 42 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 42 N C -1.019 174.427 175.510 -0.107 0.000 1.093 42 N CA 0.255 53.287 53.050 -0.030 0.000 0.699 42 N CB -1.053 37.385 38.487 -0.083 0.000 1.016 42 N HN 0.639 nan 8.380 nan 0.000 0.552 43 H N 0.001 119.078 119.070 0.012 0.000 2.637 43 H HA 0.327 4.883 4.556 -0.000 0.000 0.363 43 H C -0.333 175.012 175.328 0.028 0.000 1.131 43 H CA -0.622 55.435 56.048 0.014 0.000 1.183 43 H CB 1.155 30.926 29.762 0.017 0.000 1.637 43 H HN 0.089 nan 8.280 nan 0.000 0.531 44 E N 4.015 124.293 120.200 0.130 0.000 2.398 44 E HA 0.071 4.421 4.350 -0.000 0.000 0.263 44 E C -1.925 174.732 176.600 0.094 0.000 1.046 44 E CA -1.641 54.811 56.400 0.086 0.000 0.908 44 E CB 0.406 30.137 29.700 0.052 0.000 0.963 44 E HN 0.437 nan 8.360 nan 0.000 0.431 45 P HA -0.042 nan 4.420 nan 0.000 0.269 45 P C -0.325 176.994 177.300 0.031 0.000 1.217 45 P CA 0.215 63.344 63.100 0.049 0.000 0.783 45 P CB 0.589 32.311 31.700 0.036 0.000 0.898 46 L N 0.691 121.922 121.223 0.013 0.000 2.464 46 L HA 0.553 4.893 4.340 -0.000 0.000 0.264 46 L C 1.288 178.161 176.870 0.005 0.000 1.199 46 L CA 0.608 55.450 54.840 0.003 0.000 0.818 46 L CB -0.279 41.772 42.059 -0.013 0.000 1.102 46 L HN 0.826 nan 8.230 nan 0.000 0.473 47 G N 0.974 109.777 108.800 0.006 0.000 2.357 47 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.643 47 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.643 47 G C -1.587 173.321 174.900 0.013 0.000 1.358 47 G CA -0.945 44.159 45.100 0.008 0.000 0.986 47 G HN 0.460 nan 8.290 nan 0.000 0.620 48 K N -0.484 119.925 120.400 0.015 0.000 2.118 48 K HA 0.789 5.109 4.320 -0.000 0.000 0.254 48 K C -0.443 176.174 176.600 0.028 0.000 0.961 48 K CA -0.651 55.649 56.287 0.022 0.000 0.876 48 K CB 1.922 34.436 32.500 0.024 0.000 1.077 48 K HN 0.630 nan 8.250 nan 0.000 0.440 49 S N 0.676 116.398 115.700 0.037 0.000 2.626 49 S HA 0.570 5.040 4.470 -0.000 0.000 0.275 49 S C -0.421 174.219 174.600 0.066 0.000 1.175 49 S CA 0.286 58.513 58.200 0.045 0.000 0.982 49 S CB 0.829 64.048 63.200 0.033 0.000 1.093 49 S HN 0.985 nan 8.310 nan 0.000 0.472 50 G N 3.543 112.404 108.800 0.102 0.000 2.645 50 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.246 50 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.246 50 G C -0.569 174.491 174.900 0.267 0.000 1.322 50 G CA 0.357 45.569 45.100 0.187 0.000 0.898 50 G HN 1.932 nan 8.290 nan 0.000 0.573 51 F N -2.213 117.738 119.950 0.001 0.000 2.715 51 F HA 0.899 5.426 4.527 -0.000 0.000 0.318 51 F C -0.635 175.165 175.800 0.001 0.000 1.141 51 F CA -1.438 56.563 58.000 0.001 0.000 0.950 51 F CB 1.471 40.472 39.000 0.001 0.000 1.374 51 F HN 0.597 nan 8.300 nan 0.000 0.477 52 K N 1.453 121.745 120.400 -0.181 0.000 2.371 52 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 52 K C -1.191 175.305 176.600 -0.173 0.000 0.934 52 K CA -1.001 55.097 56.287 -0.315 0.000 0.798 52 K CB 2.694 35.117 32.500 -0.129 0.000 1.204 52 K HN 0.594 nan 8.250 nan 0.000 0.427 53 R N 2.252 122.615 120.500 -0.228 0.000 2.459 53 R HA 0.259 4.599 4.340 -0.000 0.000 0.281 53 R C -2.191 174.096 176.300 -0.022 0.000 1.050 53 R CA -1.848 54.228 56.100 -0.039 0.000 1.055 53 R CB 0.281 30.557 30.300 -0.040 0.000 1.045 53 R HN 0.414 nan 8.270 nan 0.000 0.495 54 P HA -0.107 nan 4.420 nan 0.000 0.262 54 P C -0.188 177.106 177.300 -0.009 0.000 1.182 54 P CA 0.367 63.472 63.100 0.007 0.000 0.761 54 P CB 0.637 32.349 31.700 0.020 0.000 0.795 55 Q N 2.591 122.382 119.800 -0.015 0.000 2.197 55 Q HA -0.223 4.117 4.340 -0.000 0.000 0.211 55 Q C 1.508 177.498 176.000 -0.017 0.000 0.993 55 Q CA 2.030 57.820 55.803 -0.021 0.000 0.883 55 Q CB -0.365 28.361 28.738 -0.019 0.000 0.916 55 Q HN 0.635 nan 8.270 nan 0.000 0.418 56 K N -0.344 120.051 120.400 -0.008 0.000 2.504 56 K HA 0.124 4.444 4.320 -0.000 0.000 0.199 56 K C 0.642 177.243 176.600 0.001 0.000 1.028 56 K CA 0.215 56.499 56.287 -0.005 0.000 1.164 56 K CB 0.670 33.169 32.500 -0.001 0.000 0.877 56 K HN -0.056 nan 8.250 nan 0.000 0.508 57 V N 0.804 120.719 119.914 0.001 0.000 3.346 57 V HA 0.087 4.207 4.120 -0.000 0.000 0.309 57 V C -0.112 175.984 176.094 0.004 0.000 1.457 57 V CA -0.254 62.051 62.300 0.009 0.000 1.069 57 V CB 0.033 31.868 31.823 0.020 0.000 0.944 57 V HN 0.316 nan 8.190 nan 0.000 0.449 58 Q N 0.898 120.692 119.800 -0.011 0.000 2.256 58 Q HA 0.515 4.855 4.340 -0.000 0.000 0.257 58 Q C -0.596 175.386 176.000 -0.030 0.000 0.936 58 Q CA -0.155 55.634 55.803 -0.024 0.000 0.903 58 Q CB 2.098 30.812 28.738 -0.040 0.000 1.263 58 Q HN 0.476 nan 8.270 nan 0.000 0.440 59 E N 1.702 121.881 120.200 -0.036 0.000 2.171 59 E HA 0.176 4.526 4.350 -0.000 0.000 0.271 59 E C -1.117 175.400 176.600 -0.138 0.000 0.916 59 E CA -0.409 55.951 56.400 -0.068 0.000 0.774 59 E CB 1.743 31.432 29.700 -0.018 0.000 1.128 59 E HN 0.393 nan 8.360 nan 0.000 0.403 60 E N 2.531 122.620 120.200 -0.185 0.000 2.073 60 E HA 0.400 4.749 4.350 -0.000 0.000 0.269 60 E C -1.241 175.142 176.600 -0.361 0.000 0.917 60 E CA -0.645 55.626 56.400 -0.214 0.000 0.757 60 E CB 0.907 30.523 29.700 -0.141 0.000 1.111 60 E HN 0.565 nan 8.360 nan 0.000 0.410 61 A N 3.437 125.981 122.820 -0.460 0.000 2.409 61 A HA 0.549 4.869 4.320 -0.000 0.000 0.262 61 A C -0.002 177.410 177.584 -0.287 0.000 1.113 61 A CA -0.093 51.568 52.037 -0.626 0.000 0.790 61 A CB 0.789 19.458 19.000 -0.552 0.000 1.046 61 A HN 0.662 nan 8.150 nan 0.000 0.496 62 A N 3.200 125.887 122.820 -0.221 0.000 2.279 62 A HA 0.587 4.907 4.320 -0.000 0.000 0.306 62 A C 0.715 178.258 177.584 -0.068 0.000 1.300 62 A CA 0.201 52.171 52.037 -0.111 0.000 0.925 62 A CB -0.439 18.513 19.000 -0.079 0.000 1.152 62 A HN 1.319 nan 8.150 nan 0.000 0.544 63 T N 0.199 114.718 114.554 -0.058 0.000 2.936 63 T HA 0.781 5.131 4.350 -0.000 0.000 0.282 63 T C -0.205 174.475 174.700 -0.034 0.000 1.003 63 T CA -0.717 61.360 62.100 -0.038 0.000 1.005 63 T CB 1.229 70.079 68.868 -0.029 0.000 1.097 63 T HN 0.956 nan 8.240 nan 0.000 0.532 64 I N 0.201 120.753 120.570 -0.029 0.000 2.752 64 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 64 I C -1.819 174.292 176.117 -0.010 0.000 1.507 64 I CA -0.766 60.521 61.300 -0.021 0.000 1.038 64 I CB 2.105 40.092 38.000 -0.023 0.000 1.390 64 I HN 0.701 nan 8.210 nan 0.000 0.435 65 D N 5.765 126.164 120.400 -0.001 0.000 2.225 65 D HA 0.218 4.858 4.640 -0.000 0.000 0.249 65 D C 1.328 177.639 176.300 0.018 0.000 1.052 65 D CA -0.180 53.826 54.000 0.010 0.000 0.909 65 D CB 2.485 43.290 40.800 0.008 0.000 1.186 65 D HN 0.471 nan 8.370 nan 0.000 0.431 66 V N 1.852 121.786 119.914 0.033 0.000 2.380 66 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 66 V C 2.304 178.414 176.094 0.026 0.000 1.063 66 V CA 1.818 64.143 62.300 0.041 0.000 1.055 66 V CB -0.734 31.122 31.823 0.055 0.000 0.657 66 V HN 0.618 nan 8.190 nan 0.000 0.455 67 R N 0.760 121.271 120.500 0.018 0.000 2.103 67 R HA -0.278 4.062 4.340 -0.000 0.000 0.242 67 R C 2.450 178.754 176.300 0.006 0.000 1.142 67 R CA 2.394 58.500 56.100 0.010 0.000 0.960 67 R CB -0.512 29.791 30.300 0.005 0.000 0.858 67 R HN 0.768 nan 8.270 nan 0.000 0.439 68 E N 0.271 120.473 120.200 0.003 0.000 2.047 68 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 68 E C 2.098 178.693 176.600 -0.010 0.000 0.987 68 E CA 1.453 57.850 56.400 -0.005 0.000 0.799 68 E CB -0.071 29.625 29.700 -0.007 0.000 0.752 68 E HN 0.460 nan 8.360 nan 0.000 0.449 69 I N 1.030 121.597 120.570 -0.004 0.000 2.099 69 I HA -0.291 3.879 4.170 -0.000 0.000 0.239 69 I C 2.376 178.474 176.117 -0.033 0.000 1.066 69 I CA 1.784 63.076 61.300 -0.014 0.000 1.324 69 I CB -0.428 37.578 38.000 0.009 0.000 1.037 69 I HN 0.165 nan 8.210 nan 0.000 0.401 70 D N 0.858 121.258 120.400 0.000 0.000 2.133 70 D HA -0.230 4.409 4.640 -0.000 0.000 0.195 70 D C 2.007 178.325 176.300 0.030 0.000 0.997 70 D CA 1.394 55.415 54.000 0.036 0.000 0.840 70 D CB 0.021 40.862 40.800 0.069 0.000 0.947 70 D HN 0.328 nan 8.370 nan 0.000 0.452 71 E N -0.780 119.426 120.200 0.009 0.000 2.409 71 E HA -0.066 4.283 4.350 -0.000 0.000 0.198 71 E C 0.359 176.944 176.600 -0.026 0.000 1.024 71 E CA 0.467 56.871 56.400 0.007 0.000 0.861 71 E CB 0.050 29.750 29.700 0.000 0.000 0.788 71 E HN 0.394 nan 8.360 nan 0.000 0.521 72 N N 0.311 118.974 118.700 -0.063 0.000 2.433 72 N HA 0.020 4.760 4.740 -0.000 0.000 0.270 72 N C 1.312 176.722 175.510 -0.166 0.000 1.354 72 N CA 0.189 53.186 53.050 -0.088 0.000 0.889 72 N CB 1.301 39.755 38.487 -0.056 0.000 1.285 72 N HN 0.014 nan 8.380 nan 0.000 0.503 73 V N -0.679 119.053 119.914 -0.304 0.000 2.261 73 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 73 V C 2.682 178.464 176.094 -0.520 0.000 1.047 73 V CA 2.309 64.264 62.300 -0.575 0.000 1.015 73 V CB -1.696 29.428 31.823 -1.166 0.000 0.642 73 V HN 0.306 nan 8.190 nan 0.000 0.446 74 T N 0.341 114.632 114.554 -0.437 0.000 2.720 74 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 74 T C 1.956 176.621 174.700 -0.057 0.000 1.037 74 T CA 2.129 64.139 62.100 -0.150 0.000 1.144 74 T CB -0.978 67.845 68.868 -0.075 0.000 0.864 74 T HN 0.508 nan 8.240 nan 0.000 0.444 75 L N 0.253 121.431 121.223 -0.076 0.000 2.191 75 L HA 0.140 4.480 4.340 -0.000 0.000 0.212 75 L C 1.828 178.681 176.870 -0.028 0.000 1.103 75 L CA 0.835 55.651 54.840 -0.039 0.000 0.769 75 L CB -0.868 41.167 42.059 -0.040 0.000 0.908 75 L HN 0.271 nan 8.230 nan 0.000 0.438 76 L N 0.834 122.031 121.223 -0.045 0.000 2.955 76 L HA 0.158 4.498 4.340 -0.000 0.000 0.238 76 L C 2.077 178.960 176.870 0.022 0.000 1.359 76 L CA -0.468 54.362 54.840 -0.018 0.000 1.214 76 L CB -0.241 41.798 42.059 -0.034 0.000 1.600 76 L HN 0.133 nan 8.230 nan 0.000 0.442 77 A N 0.739 123.577 122.820 0.029 0.000 2.042 77 A HA -0.202 4.117 4.320 -0.000 0.000 0.222 77 A C 2.008 179.620 177.584 0.046 0.000 1.167 77 A CA 1.709 53.777 52.037 0.052 0.000 0.649 77 A CB -0.189 18.833 19.000 0.037 0.000 0.809 77 A HN 0.538 nan 8.150 nan 0.000 0.457 78 A N -0.324 122.514 122.820 0.031 0.000 2.728 78 A HA 0.396 4.716 4.320 -0.000 0.000 0.258 78 A C -0.341 177.262 177.584 0.032 0.000 1.454 78 A CA -0.018 52.035 52.037 0.027 0.000 1.146 78 A CB -0.245 18.765 19.000 0.017 0.000 0.985 78 A HN 0.349 nan 8.150 nan 0.000 0.603 79 D N 0.240 120.670 120.400 0.050 0.000 2.861 79 D HA 0.137 4.777 4.640 -0.000 0.000 0.216 79 D C -1.526 174.829 176.300 0.092 0.000 1.323 79 D CA -0.439 53.598 54.000 0.061 0.000 0.917 79 D CB 1.084 41.917 40.800 0.055 0.000 1.582 79 D HN 0.160 nan 8.370 nan 0.000 0.576 80 D N 0.531 120.971 120.400 0.066 0.000 3.595 80 D HA -0.079 4.561 4.640 -0.000 0.000 0.171 80 D C -0.354 175.985 176.300 0.065 0.000 1.006 80 D CA 1.173 55.205 54.000 0.054 0.000 0.660 80 D CB 0.551 41.377 40.800 0.045 0.000 1.108 80 D HN -0.055 nan 8.370 nan 0.000 0.529 81 V N 1.198 121.097 119.914 -0.025 0.000 2.656 81 V HA 0.868 4.988 4.120 -0.000 0.000 0.307 81 V C 0.512 176.505 176.094 -0.169 0.000 1.051 81 V CA -0.290 61.901 62.300 -0.182 0.000 0.893 81 V CB 1.607 33.283 31.823 -0.244 0.000 0.999 81 V HN 0.779 nan 8.190 nan 0.000 0.426 82 A N 2.714 125.402 122.820 -0.219 0.000 4.208 82 A HA 0.934 5.254 4.320 -0.000 0.000 0.243 82 A C 0.311 177.808 177.584 -0.145 0.000 0.946 82 A CA 0.257 52.213 52.037 -0.135 0.000 0.652 82 A CB -0.116 18.843 19.000 -0.068 0.000 1.617 82 A HN 1.137 nan 8.150 nan 0.000 0.824 90 R N 1.842 122.463 120.500 0.200 0.000 2.483 90 R HA 0.792 5.132 4.340 -0.000 0.000 0.303 90 R C -2.412 173.958 176.300 0.115 0.000 0.987 90 R CA -0.538 55.637 56.100 0.124 0.000 0.881 90 R CB 2.087 32.430 30.300 0.071 0.000 1.177 90 R HN 0.665 nan 8.270 nan 0.000 0.451 91 V N 3.888 123.864 119.914 0.104 0.000 2.709 91 V HA 0.319 4.439 4.120 -0.000 0.000 0.308 91 V C -1.150 174.990 176.094 0.076 0.000 1.062 91 V CA -0.742 61.606 62.300 0.080 0.000 0.901 91 V CB 2.006 33.866 31.823 0.062 0.000 1.003 91 V HN 0.782 nan 8.190 nan 0.000 0.425 92 D N 5.018 125.454 120.400 0.060 0.000 2.411 92 D HA 0.182 4.821 4.640 -0.000 0.000 0.225 92 D C 1.154 177.479 176.300 0.040 0.000 1.156 92 D CA -0.013 54.020 54.000 0.056 0.000 0.874 92 D CB 1.807 42.633 40.800 0.044 0.000 1.034 92 D HN 0.390 nan 8.370 nan 0.000 0.502 93 V N 5.496 125.434 119.914 0.041 0.000 2.317 93 V HA -0.314 3.805 4.120 -0.000 0.000 0.251 93 V C 2.489 178.583 176.094 -0.000 0.000 1.065 93 V CA 1.770 64.077 62.300 0.011 0.000 1.049 93 V CB -0.548 31.262 31.823 -0.022 0.000 0.651 93 V HN 0.588 nan 8.190 nan 0.000 0.450 94 R N 0.104 120.606 120.500 0.003 0.000 2.170 94 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 94 R C 1.779 178.081 176.300 0.004 0.000 1.145 94 R CA 1.635 57.737 56.100 0.003 0.000 0.984 94 R CB -0.352 29.955 30.300 0.011 0.000 0.869 94 R HN 0.625 nan 8.270 nan 0.000 0.455 95 D N -0.681 119.725 120.400 0.009 0.000 2.354 95 D HA -0.010 4.630 4.640 -0.000 0.000 0.209 95 D C 1.557 177.859 176.300 0.004 0.000 1.015 95 D CA 0.575 54.580 54.000 0.008 0.000 0.867 95 D CB 0.529 41.337 40.800 0.014 0.000 0.933 95 D HN 0.070 nan 8.370 nan 0.000 0.520 96 V N 0.633 120.547 119.914 0.002 0.000 2.403 96 V HA -0.032 4.088 4.120 -0.000 0.000 0.239 96 V C 1.251 177.340 176.094 -0.009 0.000 1.041 96 V CA 0.348 62.646 62.300 -0.003 0.000 1.051 96 V CB -0.095 31.726 31.823 -0.003 0.000 0.704 96 V HN -0.099 nan 8.190 nan 0.000 0.472 97 V N 2.176 122.083 119.914 -0.012 0.000 2.557 97 V HA -0.022 4.098 4.120 -0.000 0.000 0.301 97 V C 0.462 176.546 176.094 -0.017 0.000 1.026 97 V CA 0.225 62.515 62.300 -0.018 0.000 1.137 97 V CB -0.377 31.432 31.823 -0.024 0.000 0.917 97 V HN 0.517 nan 8.190 nan 0.000 0.484 98 E N 3.324 123.513 120.200 -0.019 0.000 2.349 98 E HA 0.323 4.673 4.350 -0.000 0.000 0.262 98 E C 0.469 177.055 176.600 -0.024 0.000 1.088 98 E CA -0.245 56.144 56.400 -0.018 0.000 0.899 98 E CB 0.370 30.059 29.700 -0.017 0.000 1.044 98 E HN 0.776 nan 8.360 nan 0.000 0.420 99 E N -0.882 119.304 120.200 -0.023 0.000 3.286 99 E HA -0.289 4.061 4.350 -0.000 0.000 0.292 99 E C 0.283 176.863 176.600 -0.034 0.000 0.928 99 E CA 0.538 56.920 56.400 -0.030 0.000 0.982 99 E CB -1.574 28.104 29.700 -0.036 0.000 1.500 99 E HN 0.525 nan 8.360 nan 0.000 0.441 100 A N 0.132 122.937 122.820 -0.026 0.000 2.261 100 A HA -0.053 4.267 4.320 -0.000 0.000 0.208 100 A C 1.363 178.937 177.584 -0.017 0.000 1.223 100 A CA 0.854 52.877 52.037 -0.022 0.000 0.833 100 A CB 0.134 19.126 19.000 -0.014 0.000 0.830 100 A HN 0.299 nan 8.150 nan 0.000 0.483 101 D N -0.017 120.371 120.400 -0.019 0.000 2.725 101 D HA -0.072 4.568 4.640 -0.000 0.000 0.269 101 D C 0.438 176.725 176.300 -0.020 0.000 1.018 101 D CA 0.762 54.754 54.000 -0.014 0.000 0.956 101 D CB -0.344 40.449 40.800 -0.012 0.000 1.141 101 D HN 0.630 nan 8.370 nan 0.000 0.478 102 D N 1.426 121.809 120.400 -0.027 0.000 2.346 102 D HA 0.141 4.781 4.640 -0.000 0.000 0.248 102 D C 0.139 176.409 176.300 -0.050 0.000 1.173 102 D CA -0.047 53.933 54.000 -0.033 0.000 0.878 102 D CB 0.166 40.947 40.800 -0.032 0.000 0.919 102 D HN -0.054 nan 8.370 nan 0.000 0.513 103 A N 0.336 123.123 122.820 -0.055 0.000 2.337 103 A HA 0.197 4.517 4.320 -0.000 0.000 0.329 103 A C 0.735 178.269 177.584 -0.084 0.000 1.146 103 A CA -0.693 51.288 52.037 -0.093 0.000 0.800 103 A CB 1.528 20.469 19.000 -0.099 0.000 1.220 103 A HN -0.055 nan 8.150 nan 0.000 0.472 104 D N -0.054 120.259 120.400 -0.145 0.000 2.310 104 D HA 0.009 4.649 4.640 -0.000 0.000 0.212 104 D C -0.450 175.880 176.300 0.050 0.000 0.965 104 D CA 1.805 55.759 54.000 -0.077 0.000 0.879 104 D CB 0.046 40.776 40.800 -0.116 0.000 0.921 104 D HN 0.597 nan 8.370 nan 0.000 0.510 105 Y N -3.811 116.471 120.300 -0.030 0.000 2.786 105 Y HA 0.314 4.864 4.550 -0.000 0.000 0.365 105 Y C -1.791 174.075 175.900 -0.057 0.000 1.171 105 Y CA -1.459 56.617 58.100 -0.039 0.000 1.214 105 Y CB 0.380 38.818 38.460 -0.036 0.000 1.411 105 Y HN -0.339 nan 8.280 nan 0.000 0.485 106 V N 2.893 122.948 119.914 0.236 0.000 2.394 106 V HA 0.550 4.670 4.120 -0.000 0.000 0.282 106 V C -0.253 175.885 176.094 0.073 0.000 1.031 106 V CA -0.685 61.669 62.300 0.091 0.000 0.881 106 V CB 1.252 33.076 31.823 0.001 0.000 0.982 106 V HN 0.752 nan 8.190 nan 0.000 0.451 107 K N 3.681 124.100 120.400 0.030 0.000 2.324 107 K HA 0.706 5.026 4.320 -0.000 0.000 0.253 107 K C -1.565 174.945 176.600 -0.150 0.000 0.932 107 K CA -0.584 55.661 56.287 -0.070 0.000 0.799 107 K CB 2.253 34.818 32.500 0.109 0.000 1.154 107 K HN 0.459 nan 8.250 nan 0.000 0.425 108 V N 5.842 125.576 119.914 -0.301 0.000 2.407 108 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 108 V C -0.070 176.005 176.094 -0.031 0.000 1.037 108 V CA -0.707 61.494 62.300 -0.165 0.000 0.900 108 V CB 1.120 32.832 31.823 -0.185 0.000 0.983 108 V HN 0.692 nan 8.190 nan 0.000 0.459 109 L N 3.482 124.709 121.223 0.006 0.000 2.334 109 L HA 0.655 4.995 4.340 -0.000 0.000 0.270 109 L C 1.068 177.968 176.870 0.049 0.000 1.018 109 L CA -0.524 54.335 54.840 0.033 0.000 0.811 109 L CB 1.496 43.566 42.059 0.018 0.000 1.271 109 L HN 0.726 nan 8.230 nan 0.000 0.443 110 G N 1.132 109.963 108.800 0.052 0.000 4.198 110 G HA2 0.507 4.467 3.960 -0.000 0.000 0.282 110 G HA3 0.507 4.467 3.960 -0.000 0.000 0.282 110 G C -0.101 174.819 174.900 0.032 0.000 1.262 110 G CA -0.085 45.045 45.100 0.050 0.000 1.473 110 G HN 0.609 nan 8.290 nan 0.000 0.624 111 A N 0.419 123.254 122.820 0.025 0.000 2.292 111 A HA 0.942 5.262 4.320 -0.000 0.000 0.319 111 A C 0.852 178.444 177.584 0.013 0.000 1.206 111 A CA 0.285 52.332 52.037 0.016 0.000 0.835 111 A CB 0.725 19.732 19.000 0.011 0.000 1.164 111 A HN 1.979 nan 8.150 nan 0.000 0.505 112 G N 1.445 110.250 108.800 0.009 0.000 2.582 112 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.222 112 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.222 112 G C -0.527 174.375 174.900 0.004 0.000 1.311 112 G CA -0.177 44.926 45.100 0.005 0.000 0.915 112 G HN 0.996 nan 8.290 nan 0.000 0.528 113 Q N -1.606 118.192 119.800 -0.003 0.000 2.195 113 Q HA 0.713 5.053 4.340 -0.000 0.000 0.250 113 Q C -0.502 175.492 176.000 -0.010 0.000 0.988 113 Q CA -0.914 54.883 55.803 -0.010 0.000 0.911 113 Q CB 2.455 31.178 28.738 -0.024 0.000 1.258 113 Q HN 0.723 nan 8.270 nan 0.000 0.475 114 V N 1.494 121.397 119.914 -0.018 0.000 2.462 114 V HA 0.310 4.429 4.120 -0.000 0.000 0.288 114 V C -0.131 175.922 176.094 -0.068 0.000 1.020 114 V CA -0.584 61.708 62.300 -0.015 0.000 0.857 114 V CB 1.182 33.016 31.823 0.019 0.000 1.013 114 V HN 0.707 nan 8.190 nan 0.000 0.431 115 R N 1.880 122.269 120.500 -0.184 0.000 2.393 115 R HA 0.339 4.679 4.340 -0.000 0.000 0.244 115 R C 0.076 176.089 176.300 -0.479 0.000 0.920 115 R CA -0.010 55.889 56.100 -0.336 0.000 1.076 115 R CB 0.275 30.317 30.300 -0.431 0.000 1.119 115 R HN 0.676 nan 8.270 nan 0.000 0.524 116 H N 0.558 119.647 119.070 0.033 0.000 2.907 116 H HA 0.202 4.757 4.556 -0.000 0.000 0.361 116 H C -0.566 174.818 175.328 0.094 0.000 1.194 116 H CA -0.990 55.107 56.048 0.082 0.000 1.152 116 H CB 1.325 31.129 29.762 0.070 0.000 1.867 116 H HN 0.089 nan 8.280 nan 0.000 0.561 117 E N 1.983 122.354 120.200 0.285 0.000 2.152 117 E HA 0.446 4.796 4.350 -0.000 0.000 0.285 117 E C -0.568 176.162 176.600 0.216 0.000 1.043 117 E CA -0.325 56.184 56.400 0.181 0.000 0.839 117 E CB 0.893 30.671 29.700 0.131 0.000 1.069 117 E HN 0.217 nan 8.360 nan 0.000 0.399 118 L N 2.669 123.985 121.223 0.155 0.000 2.365 118 L HA 0.426 4.766 4.340 -0.000 0.000 0.273 118 L C -0.270 176.658 176.870 0.098 0.000 1.000 118 L CA -0.894 54.034 54.840 0.147 0.000 0.819 118 L CB 2.303 44.438 42.059 0.127 0.000 1.284 118 L HN 0.497 nan 8.230 nan 0.000 0.418 119 T N 4.171 118.786 114.554 0.101 0.000 2.874 119 T HA 0.516 4.866 4.350 -0.000 0.000 0.321 119 T C -0.213 174.541 174.700 0.090 0.000 1.075 119 T CA -0.314 61.827 62.100 0.068 0.000 0.966 119 T CB 0.228 69.130 68.868 0.056 0.000 1.001 119 T HN 0.249 nan 8.240 nan 0.000 0.476 120 L N 4.394 125.677 121.223 0.100 0.000 2.295 120 L HA 0.621 4.961 4.340 -0.000 0.000 0.285 120 L C -0.236 176.795 176.870 0.268 0.000 1.035 120 L CA -0.883 54.074 54.840 0.195 0.000 0.806 120 L CB 1.440 43.688 42.059 0.316 0.000 1.214 120 L HN 0.478 nan 8.230 nan 0.000 0.426 121 I N 3.044 123.764 120.570 0.250 0.000 2.382 121 I HA 0.698 4.868 4.170 -0.000 0.000 0.286 121 I C -0.089 176.152 176.117 0.207 0.000 1.002 121 I CA -0.158 61.293 61.300 0.251 0.000 1.135 121 I CB 1.741 39.820 38.000 0.130 0.000 1.288 121 I HN 0.724 nan 8.210 nan 0.000 0.448 122 A N 4.498 127.457 122.820 0.233 0.000 2.588 122 A HA 0.466 4.785 4.320 -0.000 0.000 0.290 122 A C -0.266 177.268 177.584 -0.083 0.000 1.136 122 A CA -0.565 51.406 52.037 -0.110 0.000 0.681 122 A CB 1.312 19.956 19.000 -0.593 0.000 1.282 122 A HN 0.619 nan 8.150 nan 0.000 0.421 123 D N -0.180 120.131 120.400 -0.149 0.000 2.323 123 D HA 0.138 4.778 4.640 -0.000 0.000 0.209 123 D C -0.447 175.729 176.300 -0.207 0.000 0.973 123 D CA 1.595 55.522 54.000 -0.121 0.000 0.874 123 D CB 0.439 41.187 40.800 -0.086 0.000 0.930 123 D HN 0.559 nan 8.370 nan 0.000 0.521 124 D N -1.725 118.469 120.400 -0.343 0.000 2.683 124 D HA 0.334 4.974 4.640 -0.000 0.000 0.246 124 D C -1.768 174.235 176.300 -0.495 0.000 1.238 124 D CA -0.556 53.292 54.000 -0.252 0.000 0.759 124 D CB 1.071 41.723 40.800 -0.247 0.000 1.349 124 D HN -0.297 nan 8.370 nan 0.000 0.426 125 F N 0.211 120.154 119.950 -0.012 0.000 2.643 125 F HA 0.581 5.108 4.527 -0.000 0.000 0.314 125 F C 0.287 176.091 175.800 0.007 0.000 1.096 125 F CA -0.823 57.181 58.000 0.006 0.000 0.953 125 F CB 1.987 40.989 39.000 0.003 0.000 1.345 125 F HN 0.251 nan 8.300 nan 0.000 0.468 126 S N -0.664 115.161 115.700 0.207 0.000 2.651 126 S HA 0.406 4.876 4.470 -0.000 0.000 0.291 126 S C 0.606 175.271 174.600 0.108 0.000 1.141 126 S CA -0.663 57.608 58.200 0.120 0.000 1.027 126 S CB 1.817 65.066 63.200 0.081 0.000 1.043 126 S HN 0.755 nan 8.310 nan 0.000 0.530 127 E N 1.723 121.964 120.200 0.068 0.000 2.048 127 E HA -0.191 4.159 4.350 -0.000 0.000 0.202 127 E C 2.152 178.779 176.600 0.045 0.000 1.021 127 E CA 1.622 58.050 56.400 0.046 0.000 0.825 127 E CB -0.906 28.813 29.700 0.031 0.000 0.756 127 E HN 0.920 nan 8.360 nan 0.000 0.454 128 G N 0.766 109.594 108.800 0.046 0.000 2.505 128 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 128 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 128 G C 1.632 176.564 174.900 0.053 0.000 1.145 128 G CA 1.248 46.373 45.100 0.041 0.000 0.761 128 G HN 0.396 nan 8.290 nan 0.000 0.571 129 A N 0.539 123.410 122.820 0.084 0.000 1.898 129 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 129 A C 2.460 180.100 177.584 0.093 0.000 1.181 129 A CA 1.690 53.798 52.037 0.119 0.000 0.620 129 A CB -0.375 18.750 19.000 0.208 0.000 0.819 129 A HN 0.373 nan 8.150 nan 0.000 0.442 130 R N -0.412 120.125 120.500 0.062 0.000 2.061 130 R HA -0.114 4.226 4.340 -0.000 0.000 0.230 130 R C 2.233 178.524 176.300 -0.017 0.000 1.140 130 R CA 1.610 57.695 56.100 -0.026 0.000 0.940 130 R CB -0.425 29.840 30.300 -0.058 0.000 0.839 130 R HN 0.665 nan 8.270 nan 0.000 0.429 131 E N 0.700 120.900 120.200 -0.000 0.000 2.086 131 E HA -0.254 4.096 4.350 -0.000 0.000 0.200 131 E C 1.980 178.582 176.600 0.004 0.000 1.012 131 E CA 1.556 57.956 56.400 -0.001 0.000 0.812 131 E CB -0.025 29.679 29.700 0.006 0.000 0.743 131 E HN 0.298 nan 8.360 nan 0.000 0.453 132 K N 0.336 120.744 120.400 0.015 0.000 2.026 132 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 132 K C 2.213 178.824 176.600 0.018 0.000 1.048 132 K CA 1.200 57.497 56.287 0.017 0.000 0.929 132 K CB -0.153 32.362 32.500 0.026 0.000 0.713 132 K HN -0.001 nan 8.250 nan 0.000 0.439 133 V N 1.995 121.922 119.914 0.022 0.000 2.594 133 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 133 V C 1.842 177.939 176.094 0.006 0.000 1.069 133 V CA 1.721 64.035 62.300 0.022 0.000 1.082 133 V CB -0.442 31.395 31.823 0.022 0.000 0.680 133 V HN 0.336 nan 8.190 nan 0.000 0.469 134 E N 0.215 120.409 120.200 -0.011 0.000 2.102 134 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 134 E C 2.355 178.953 176.600 -0.003 0.000 0.971 134 E CA 0.822 57.214 56.400 -0.015 0.000 0.821 134 E CB -0.446 29.236 29.700 -0.029 0.000 0.777 134 E HN 0.589 nan 8.360 nan 0.000 0.460 135 G N 1.385 110.184 108.800 -0.001 0.000 2.499 135 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.221 135 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.221 135 G C 1.272 176.175 174.900 0.005 0.000 1.109 135 G CA 0.791 45.891 45.100 0.001 0.000 0.749 135 G HN 0.293 nan 8.290 nan 0.000 0.568 136 A N -0.127 122.700 122.820 0.012 0.000 2.577 136 A HA 0.549 4.869 4.320 -0.000 0.000 0.280 136 A C 1.588 179.190 177.584 0.031 0.000 1.331 136 A CA 0.783 52.831 52.037 0.019 0.000 0.935 136 A CB -0.629 18.386 19.000 0.024 0.000 1.082 136 A HN 1.512 nan 8.150 nan 0.000 0.525 137 G N -0.985 107.827 108.800 0.021 0.000 2.295 137 G HA2 0.058 4.018 3.960 -0.000 0.000 0.287 137 G HA3 0.058 4.018 3.960 -0.000 0.000 0.287 137 G C 0.513 175.430 174.900 0.029 0.000 1.055 137 G CA 0.468 45.581 45.100 0.022 0.000 0.922 137 G HN 1.424 nan 8.290 nan 0.000 0.503 138 G N -1.200 107.614 108.800 0.023 0.000 2.788 138 G HA2 0.994 4.954 3.960 -0.000 0.000 0.293 138 G HA3 0.994 4.954 3.960 -0.000 0.000 0.293 138 G C -0.147 174.749 174.900 -0.006 0.000 1.305 138 G CA 0.360 45.475 45.100 0.025 0.000 1.005 138 G HN 1.675 nan 8.290 nan 0.000 0.496 139 S N -2.085 113.605 115.700 -0.016 0.000 2.595 139 S HA 0.726 5.196 4.470 -0.000 0.000 0.281 139 S C -1.516 173.023 174.600 -0.102 0.000 1.117 139 S CA -0.756 57.409 58.200 -0.058 0.000 0.873 139 S CB 2.081 65.256 63.200 -0.042 0.000 1.108 139 S HN 0.777 nan 8.310 nan 0.000 0.477 140 V N 1.632 121.421 119.914 -0.209 0.000 2.407 140 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 140 V C -0.696 175.189 176.094 -0.348 0.000 1.018 140 V CA -0.412 61.633 62.300 -0.426 0.000 0.842 140 V CB 1.387 32.696 31.823 -0.857 0.000 0.996 140 V HN 0.977 nan 8.190 nan 0.000 0.426 141 E N 4.032 124.131 120.200 -0.167 0.000 2.156 141 E HA 0.409 4.759 4.350 -0.000 0.000 0.279 141 E C -1.073 175.582 176.600 0.092 0.000 0.965 141 E CA -0.871 55.507 56.400 -0.037 0.000 0.789 141 E CB 2.161 31.875 29.700 0.023 0.000 1.098 141 E HN 0.347 nan 8.360 nan 0.000 0.397 142 L N 3.245 124.515 121.223 0.078 0.000 2.290 142 L HA 0.168 4.508 4.340 -0.000 0.000 0.284 142 L C 0.276 177.211 176.870 0.108 0.000 1.078 142 L CA 0.374 55.317 54.840 0.172 0.000 0.815 142 L CB 1.111 43.231 42.059 0.102 0.000 1.162 142 L HN 0.511 nan 8.230 nan 0.000 0.435 143 T N 2.975 117.595 114.554 0.111 0.000 2.680 143 T HA -0.013 4.337 4.350 -0.000 0.000 0.314 143 T C 1.021 175.741 174.700 0.034 0.000 1.045 143 T CA -0.242 61.894 62.100 0.060 0.000 1.025 143 T CB 0.315 69.209 68.868 0.043 0.000 1.000 143 T HN 0.580 nan 8.240 nan 0.000 0.535 144 D N 0.181 120.595 120.400 0.024 0.000 2.144 144 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 144 D C 2.119 178.423 176.300 0.006 0.000 0.978 144 D CA 0.686 54.694 54.000 0.015 0.000 0.833 144 D CB -0.031 40.777 40.800 0.014 0.000 0.961 144 D HN 0.309 nan 8.370 nan 0.000 0.470 145 L N 1.017 122.242 121.223 0.004 0.000 2.141 145 L HA -0.056 4.283 4.340 -0.000 0.000 0.209 145 L C 2.259 179.106 176.870 -0.039 0.000 1.094 145 L CA 1.197 56.031 54.840 -0.009 0.000 0.763 145 L CB -0.371 41.689 42.059 0.001 0.000 0.908 145 L HN 0.008 nan 8.230 nan 0.000 0.437 146 G N -0.739 108.044 108.800 -0.028 0.000 2.535 146 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 146 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 146 G C 0.901 175.787 174.900 -0.023 0.000 1.122 146 G CA 0.086 45.165 45.100 -0.034 0.000 0.769 146 G HN 0.505 nan 8.290 nan 0.000 0.549 147 E N 0.696 120.888 120.200 -0.013 0.000 2.379 147 E HA 0.060 4.410 4.350 -0.000 0.000 0.209 147 E C -0.041 176.549 176.600 -0.016 0.000 1.284 147 E CA 0.059 56.454 56.400 -0.009 0.000 1.333 147 E CB -0.021 29.678 29.700 -0.002 0.000 1.307 147 E HN 0.553 nan 8.360 nan 0.000 0.441 148 E N 1.300 121.480 120.200 -0.032 0.000 3.582 148 E HA 0.180 4.529 4.350 -0.000 0.000 0.217 148 E C -0.254 176.325 176.600 -0.035 0.000 1.092 148 E CA -0.169 56.211 56.400 -0.034 0.000 1.365 148 E CB 0.613 30.283 29.700 -0.051 0.000 1.278 148 E HN 0.005 nan 8.360 nan 0.000 0.439 149 R N 1.961 122.448 120.500 -0.021 0.000 2.651 149 R HA 0.307 4.647 4.340 -0.000 0.000 0.282 149 R C -0.508 175.788 176.300 -0.007 0.000 1.565 149 R CA -0.025 56.067 56.100 -0.015 0.000 1.661 149 R CB 0.892 31.186 30.300 -0.010 0.000 1.189 149 R HN 0.282 nan 8.270 nan 0.000 0.621 150 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 150 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481