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 1m90_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 -0.008 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 2 S N 1.557 117.252 115.700 -0.008 0.000 2.713 2 S HA 0.540 5.010 4.470 -0.000 0.000 0.283 2 S C 1.346 175.938 174.600 -0.013 0.000 1.161 2 S CA -0.861 57.334 58.200 -0.008 0.000 0.999 2 S CB 1.778 64.976 63.200 -0.003 0.000 1.039 2 S HN 0.810 nan 8.310 nan 0.000 0.548 3 K N 0.815 121.208 120.400 -0.012 0.000 2.026 3 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 3 K C 1.983 178.566 176.600 -0.029 0.000 1.048 3 K CA 1.284 57.559 56.287 -0.020 0.000 0.929 3 K CB -0.303 32.191 32.500 -0.011 0.000 0.713 3 K HN 0.610 nan 8.250 nan 0.000 0.439 4 K N 0.537 120.930 120.400 -0.011 0.000 2.063 4 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 4 K C 2.061 178.648 176.600 -0.021 0.000 1.048 4 K CA 1.499 57.784 56.287 -0.004 0.000 0.928 4 K CB -0.092 32.421 32.500 0.022 0.000 0.713 4 K HN -0.052 nan 8.250 nan 0.000 0.442 5 K N 1.332 121.722 120.400 -0.017 0.000 2.442 5 K HA -0.080 4.240 4.320 -0.000 0.000 0.198 5 K C 1.250 177.829 176.600 -0.036 0.000 1.042 5 K CA 1.178 57.454 56.287 -0.018 0.000 0.958 5 K CB 0.103 32.597 32.500 -0.010 0.000 0.766 5 K HN 0.035 nan 8.250 nan 0.000 0.474 6 R N -0.636 119.830 120.500 -0.056 0.000 2.362 6 R HA 0.129 4.469 4.340 -0.000 0.000 0.227 6 R C 1.114 177.341 176.300 -0.121 0.000 0.905 6 R CA -0.100 55.959 56.100 -0.068 0.000 1.067 6 R CB 0.405 30.674 30.300 -0.053 0.000 1.078 6 R HN 0.140 nan 8.270 nan 0.000 0.516 7 Q N 0.590 120.268 119.800 -0.203 0.000 2.172 7 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 7 Q C 0.425 176.213 176.000 -0.353 0.000 0.964 7 Q CA 0.795 56.334 55.803 -0.440 0.000 0.855 7 Q CB 0.062 28.238 28.738 -0.936 0.000 0.918 7 Q HN 0.045 nan 8.270 nan 0.000 0.444 8 R N 0.754 121.163 120.500 -0.152 0.000 2.513 8 R HA 0.076 4.416 4.340 -0.000 0.000 0.333 8 R C 0.989 177.272 176.300 -0.027 0.000 0.925 8 R CA 1.122 57.207 56.100 -0.025 0.000 1.072 8 R CB -0.561 29.742 30.300 0.005 0.000 0.914 8 R HN 0.535 nan 8.270 nan 0.000 0.408 9 G N 1.051 109.853 108.800 0.003 0.000 2.278 9 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.210 9 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.210 9 G C 0.735 175.634 174.900 -0.002 0.000 1.000 9 G CA 0.278 45.378 45.100 -0.000 0.000 0.635 9 G HN 0.574 nan 8.290 nan 0.000 0.495 10 S N 0.518 116.206 115.700 -0.019 0.000 2.562 10 S HA 0.247 4.717 4.470 -0.000 0.000 0.221 10 S C 1.579 176.209 174.600 0.050 0.000 0.975 10 S CA 1.390 59.585 58.200 -0.009 0.000 0.918 10 S CB 0.256 63.417 63.200 -0.064 0.000 0.772 10 S HN 1.446 nan 8.310 nan 0.000 0.531 11 R N 0.379 120.936 120.500 0.094 0.000 1.206 11 R HA -0.302 4.038 4.340 -0.000 0.000 0.020 11 R C 1.398 177.799 176.300 0.167 0.000 0.960 11 R CA 2.771 58.934 56.100 0.105 0.000 1.963 11 R CB -2.654 27.670 30.300 0.040 0.000 0.163 11 R HN 0.660 nan 8.270 nan 0.000 0.724 12 T N -2.112 112.525 114.554 0.139 0.000 3.129 12 T HA 0.100 4.450 4.350 -0.000 0.000 0.251 12 T C 0.509 175.339 174.700 0.217 0.000 1.117 12 T CA 0.822 63.008 62.100 0.144 0.000 1.034 12 T CB -0.360 68.567 68.868 0.097 0.000 0.968 12 T HN 0.639 nan 8.240 nan 0.000 0.526 13 H N 1.159 120.240 119.070 0.018 0.000 2.655 13 H HA -0.198 4.358 4.556 -0.000 0.000 0.313 13 H C 1.489 176.829 175.328 0.021 0.000 1.141 13 H CA 0.388 56.447 56.048 0.018 0.000 1.138 13 H CB -1.660 28.113 29.762 0.018 0.000 1.446 13 H HN 0.808 nan 8.280 nan 0.000 0.415 14 G N -1.129 107.724 108.800 0.089 0.000 2.155 14 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 14 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 14 G C 1.128 176.073 174.900 0.075 0.000 0.983 14 G CA 0.579 45.717 45.100 0.063 0.000 0.676 14 G HN 0.836 nan 8.290 nan 0.000 0.528 15 G N -0.611 108.243 108.800 0.089 0.000 3.042 15 G HA2 0.552 4.512 3.960 -0.000 0.000 0.212 15 G HA3 0.552 4.512 3.960 -0.000 0.000 0.212 15 G C 1.499 176.438 174.900 0.066 0.000 1.166 15 G CA 1.470 46.620 45.100 0.083 0.000 0.767 15 G HN 2.023 nan 8.290 nan 0.000 0.546 16 G N 0.004 108.840 108.800 0.060 0.000 2.498 16 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.245 16 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.245 16 G C 0.439 175.371 174.900 0.053 0.000 1.204 16 G CA 0.185 45.316 45.100 0.051 0.000 0.933 16 G HN 1.201 nan 8.290 nan 0.000 0.574 17 S N 0.793 116.521 115.700 0.047 0.000 2.558 17 S HA 0.139 4.609 4.470 -0.000 0.000 0.291 17 S C 1.737 176.378 174.600 0.068 0.000 1.306 17 S CA 0.993 59.233 58.200 0.068 0.000 1.056 17 S CB 0.251 63.476 63.200 0.041 0.000 0.836 17 S HN 1.739 nan 8.310 nan 0.000 0.504 18 H N 4.050 123.106 119.070 -0.022 0.000 2.567 18 H HA 0.140 4.696 4.556 -0.000 0.000 0.276 18 H C 0.855 176.150 175.328 -0.055 0.000 1.016 18 H CA 0.971 56.999 56.048 -0.034 0.000 1.186 18 H CB -0.066 29.684 29.762 -0.021 0.000 1.351 18 H HN 0.666 nan 8.280 nan 0.000 0.605 19 K N 0.198 120.370 120.400 -0.379 0.000 2.444 19 K HA 0.033 4.353 4.320 -0.000 0.000 0.193 19 K C 0.908 177.343 176.600 -0.276 0.000 1.024 19 K CA -0.126 55.914 56.287 -0.411 0.000 1.077 19 K CB 0.440 32.789 32.500 -0.252 0.000 0.833 19 K HN 0.272 nan 8.250 nan 0.000 0.517 20 N N 1.353 119.895 118.700 -0.263 0.000 2.244 20 N HA -0.028 4.712 4.740 -0.000 0.000 0.189 20 N C 0.368 175.446 175.510 -0.719 0.000 1.047 20 N CA 0.738 53.526 53.050 -0.436 0.000 0.870 20 N CB -0.067 38.238 38.487 -0.304 0.000 1.041 20 N HN -0.011 nan 8.380 nan 0.000 0.448 21 R N 2.088 122.311 120.500 -0.462 0.000 3.097 21 R HA 0.080 4.420 4.340 -0.000 0.000 0.212 21 R C 0.678 176.873 176.300 -0.174 0.000 1.651 21 R CA 0.311 56.238 56.100 -0.289 0.000 1.134 21 R CB 0.119 30.364 30.300 -0.092 0.000 1.241 21 R HN 0.241 nan 8.270 nan 0.000 0.640 22 R N -0.249 120.146 120.500 -0.174 0.000 2.328 22 R HA 0.360 4.700 4.340 -0.000 0.000 0.114 22 R C 1.163 177.454 176.300 -0.015 0.000 1.543 22 R CA -0.309 55.739 56.100 -0.086 0.000 1.352 22 R CB -0.154 30.087 30.300 -0.098 0.000 1.142 22 R HN 0.427 nan 8.270 nan 0.000 0.443 23 G N -0.546 108.256 108.800 0.002 0.000 2.582 23 G HA2 0.320 4.280 3.960 -0.000 0.000 0.232 23 G HA3 0.320 4.280 3.960 -0.000 0.000 0.232 23 G C 0.462 175.399 174.900 0.061 0.000 1.458 23 G CA 0.186 45.302 45.100 0.026 0.000 1.062 23 G HN 0.487 nan 8.290 nan 0.000 0.566 24 A N -0.882 121.969 122.820 0.051 0.000 2.209 24 A HA 0.215 4.535 4.320 -0.000 0.000 0.212 24 A C 2.332 179.959 177.584 0.072 0.000 1.158 24 A CA 1.682 53.755 52.037 0.060 0.000 0.742 24 A CB -0.695 18.331 19.000 0.045 0.000 0.790 24 A HN 0.889 nan 8.150 nan 0.000 0.472 25 G N -1.308 107.533 108.800 0.070 0.000 2.422 25 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 25 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 25 G C 1.366 176.335 174.900 0.115 0.000 1.140 25 G CA 1.149 46.289 45.100 0.067 0.000 0.775 25 G HN 0.717 nan 8.290 nan 0.000 0.545 26 H N 0.435 119.510 119.070 0.009 0.000 2.556 26 H HA 0.210 4.766 4.556 -0.000 0.000 0.268 26 H C 2.035 177.379 175.328 0.026 0.000 0.996 26 H CA 0.465 56.520 56.048 0.011 0.000 1.157 26 H CB 0.123 29.886 29.762 0.002 0.000 1.355 26 H HN 0.294 nan 8.280 nan 0.000 0.597 27 R N -1.273 119.246 120.500 0.032 0.000 2.565 27 R HA 0.231 4.571 4.340 -0.000 0.000 0.347 27 R C 0.875 177.207 176.300 0.053 0.000 1.010 27 R CA 0.372 56.465 56.100 -0.011 0.000 1.126 27 R CB 0.768 31.075 30.300 0.013 0.000 1.331 27 R HN 0.307 nan 8.270 nan 0.000 0.552 28 G N 1.269 110.127 108.800 0.096 0.000 2.168 28 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.257 28 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.257 28 G C 0.401 175.450 174.900 0.249 0.000 0.997 28 G CA 0.286 45.511 45.100 0.209 0.000 0.708 28 G HN 0.783 nan 8.290 nan 0.000 0.520 29 G N -1.967 106.910 108.800 0.129 0.000 2.576 29 G HA2 0.337 4.297 3.960 -0.000 0.000 0.686 29 G HA3 0.337 4.297 3.960 -0.000 0.000 0.686 29 G C -0.370 174.571 174.900 0.070 0.000 1.242 29 G CA 0.109 45.271 45.100 0.103 0.000 0.819 29 G HN 0.988 nan 8.290 nan 0.000 0.655 30 R N 0.921 121.452 120.500 0.052 0.000 2.537 30 R HA 0.454 4.794 4.340 -0.000 0.000 0.281 30 R C 1.863 178.184 176.300 0.034 0.000 0.988 30 R CA 2.644 58.767 56.100 0.038 0.000 1.077 30 R CB 0.101 30.419 30.300 0.030 0.000 0.932 30 R HN 2.492 nan 8.270 nan 0.000 0.409 31 G N 3.248 112.066 108.800 0.030 0.000 2.660 31 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.321 31 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.321 31 G C 0.104 175.027 174.900 0.039 0.000 1.246 31 G CA 0.554 45.673 45.100 0.030 0.000 1.000 31 G HN 0.677 nan 8.290 nan 0.000 0.550 32 D N 2.466 122.890 120.400 0.041 0.000 2.352 32 D HA 0.478 5.118 4.640 -0.000 0.000 0.236 32 D C 1.300 177.586 176.300 -0.023 0.000 1.148 32 D CA 0.811 54.840 54.000 0.049 0.000 0.844 32 D CB -0.363 40.479 40.800 0.070 0.000 0.933 32 D HN 0.818 nan 8.370 nan 0.000 0.507 33 A N -0.332 122.485 122.820 -0.005 0.000 2.540 33 A HA 0.404 4.724 4.320 -0.000 0.000 0.239 33 A C 1.620 179.145 177.584 -0.098 0.000 1.061 33 A CA 0.757 52.789 52.037 -0.007 0.000 0.758 33 A CB 0.088 19.122 19.000 0.057 0.000 0.991 33 A HN 0.392 nan 8.150 nan 0.000 0.502 34 G N 2.122 110.848 108.800 -0.124 0.000 2.179 34 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.260 34 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.260 34 G C 0.815 175.485 174.900 -0.382 0.000 0.977 34 G CA 0.927 45.812 45.100 -0.358 0.000 0.641 34 G HN 1.585 nan 8.290 nan 0.000 0.533 35 R N 1.060 121.330 120.500 -0.384 0.000 2.397 35 R HA 0.079 4.419 4.340 -0.000 0.000 0.213 35 R C 1.403 177.486 176.300 -0.361 0.000 1.102 35 R CA 2.018 57.708 56.100 -0.684 0.000 1.040 35 R CB -0.326 29.430 30.300 -0.907 0.000 0.844 35 R HN 0.494 nan 8.270 nan 0.000 0.478 36 D N -1.941 118.352 120.400 -0.180 0.000 2.520 36 D HA 0.129 4.769 4.640 -0.000 0.000 0.223 36 D C 0.451 176.730 176.300 -0.035 0.000 1.186 36 D CA -0.270 53.683 54.000 -0.078 0.000 0.821 36 D CB 0.352 41.108 40.800 -0.074 0.000 1.072 36 D HN 0.003 nan 8.370 nan 0.000 0.518 37 K N 0.445 120.839 120.400 -0.010 0.000 4.355 37 K HA 0.114 4.434 4.320 -0.000 0.000 0.265 37 K C 1.811 178.522 176.600 0.184 0.000 1.289 37 K CA 0.093 56.432 56.287 0.087 0.000 1.755 37 K CB -0.653 31.957 32.500 0.183 0.000 2.770 37 K HN 0.081 nan 8.250 nan 0.000 0.626 38 H N 1.442 120.571 119.070 0.098 0.000 2.524 38 H HA 0.130 4.686 4.556 -0.000 0.000 0.282 38 H C -0.233 175.175 175.328 0.134 0.000 1.016 38 H CA 0.844 56.968 56.048 0.126 0.000 1.270 38 H CB 0.182 29.992 29.762 0.081 0.000 1.394 38 H HN 0.332 nan 8.280 nan 0.000 0.568 39 E N 0.695 120.768 120.200 -0.212 0.000 3.385 39 E HA 0.109 4.459 4.350 -0.000 0.000 0.206 39 E C 0.222 176.740 176.600 -0.136 0.000 0.997 39 E CA -0.450 55.871 56.400 -0.132 0.000 1.278 39 E CB -0.042 29.560 29.700 -0.163 0.000 1.165 39 E HN 0.419 nan 8.360 nan 0.000 0.452 40 F N -0.096 119.717 119.950 -0.228 0.000 2.234 40 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 40 F C 1.073 176.848 175.800 -0.042 0.000 1.087 40 F CA 0.255 58.128 58.000 -0.211 0.000 1.340 40 F CB -0.558 38.286 39.000 -0.260 0.000 1.031 40 F HN 0.017 nan 8.300 nan 0.000 0.500 41 H N 2.685 121.169 119.070 -0.976 0.000 3.140 41 H HA -0.068 4.488 4.556 -0.000 0.000 0.316 41 H C 0.392 175.621 175.328 -0.165 0.000 0.986 41 H CA 0.917 56.576 56.048 -0.649 0.000 1.397 41 H CB -0.479 28.922 29.762 -0.602 0.000 1.377 41 H HN 0.508 nan 8.280 nan 0.000 0.585 42 N N 1.396 120.105 118.700 0.014 0.000 2.740 42 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 42 N C -1.044 174.406 175.510 -0.100 0.000 1.062 42 N CA 0.245 53.278 53.050 -0.029 0.000 0.704 42 N CB -1.014 37.425 38.487 -0.080 0.000 0.968 42 N HN 0.627 nan 8.380 nan 0.000 0.547 43 H N -0.128 118.942 119.070 0.000 0.000 2.717 43 H HA 0.306 4.862 4.556 -0.000 0.000 0.366 43 H C -0.447 174.895 175.328 0.024 0.000 1.132 43 H CA -0.638 55.414 56.048 0.006 0.000 1.180 43 H CB 1.169 30.935 29.762 0.008 0.000 1.678 43 H HN 0.093 nan 8.280 nan 0.000 0.537 44 E N 4.341 124.618 120.200 0.128 0.000 2.392 44 E HA 0.066 4.415 4.350 -0.000 0.000 0.264 44 E C -1.911 174.747 176.600 0.096 0.000 1.024 44 E CA -1.623 54.829 56.400 0.086 0.000 0.903 44 E CB 0.416 30.148 29.700 0.053 0.000 0.963 44 E HN 0.429 nan 8.360 nan 0.000 0.432 45 P HA -0.081 nan 4.420 nan 0.000 0.269 45 P C -0.284 177.038 177.300 0.036 0.000 1.211 45 P CA 0.298 63.430 63.100 0.054 0.000 0.781 45 P CB 0.599 32.323 31.700 0.039 0.000 0.877 46 L N 0.575 121.809 121.223 0.018 0.000 2.472 46 L HA 0.560 4.900 4.340 -0.000 0.000 0.260 46 L C 1.269 178.145 176.870 0.009 0.000 1.209 46 L CA 0.536 55.381 54.840 0.008 0.000 0.817 46 L CB -0.294 41.760 42.059 -0.007 0.000 1.106 46 L HN 0.828 nan 8.230 nan 0.000 0.479 47 G N 0.804 109.609 108.800 0.009 0.000 2.362 47 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.656 47 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.656 47 G C -1.569 173.341 174.900 0.016 0.000 1.376 47 G CA -0.954 44.153 45.100 0.011 0.000 0.971 47 G HN 0.455 nan 8.290 nan 0.000 0.636 48 K N -0.342 120.068 120.400 0.017 0.000 2.118 48 K HA 0.779 5.099 4.320 -0.000 0.000 0.254 48 K C -0.346 176.271 176.600 0.030 0.000 0.961 48 K CA -0.625 55.676 56.287 0.024 0.000 0.876 48 K CB 1.878 34.393 32.500 0.025 0.000 1.077 48 K HN 0.612 nan 8.250 nan 0.000 0.440 49 S N 0.805 116.528 115.700 0.039 0.000 2.603 49 S HA 0.575 5.045 4.470 -0.000 0.000 0.274 49 S C -0.401 174.241 174.600 0.071 0.000 1.168 49 S CA 0.274 58.502 58.200 0.047 0.000 0.963 49 S CB 0.857 64.079 63.200 0.036 0.000 1.078 49 S HN 0.980 nan 8.310 nan 0.000 0.477 50 G N 3.541 112.404 108.800 0.106 0.000 2.645 50 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.246 50 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.246 50 G C -0.544 174.525 174.900 0.282 0.000 1.322 50 G CA 0.374 45.591 45.100 0.196 0.000 0.898 50 G HN 1.930 nan 8.290 nan 0.000 0.573 51 F N -2.298 117.653 119.950 0.002 0.000 2.715 51 F HA 0.898 5.425 4.527 -0.000 0.000 0.318 51 F C -0.576 175.225 175.800 0.001 0.000 1.141 51 F CA -1.442 56.559 58.000 0.001 0.000 0.950 51 F CB 1.428 40.429 39.000 0.002 0.000 1.374 51 F HN 0.612 nan 8.300 nan 0.000 0.477 52 K N 1.292 121.537 120.400 -0.258 0.000 2.375 52 K HA 0.559 4.878 4.320 -0.000 0.000 0.249 52 K C -1.226 175.219 176.600 -0.259 0.000 0.942 52 K CA -1.075 54.993 56.287 -0.365 0.000 0.806 52 K CB 2.761 35.173 32.500 -0.146 0.000 1.227 52 K HN 0.606 nan 8.250 nan 0.000 0.430 53 R N 1.937 122.279 120.500 -0.264 0.000 2.486 53 R HA 0.302 4.642 4.340 -0.000 0.000 0.286 53 R C -2.278 173.998 176.300 -0.040 0.000 0.999 53 R CA -1.970 54.084 56.100 -0.077 0.000 0.993 53 R CB 0.614 30.872 30.300 -0.069 0.000 1.084 53 R HN 0.422 nan 8.270 nan 0.000 0.487 54 P HA -0.122 nan 4.420 nan 0.000 0.261 54 P C -0.181 177.110 177.300 -0.014 0.000 1.173 54 P CA 0.456 63.556 63.100 0.000 0.000 0.760 54 P CB 0.626 32.335 31.700 0.016 0.000 0.783 55 Q N 2.770 122.559 119.800 -0.020 0.000 2.197 55 Q HA -0.227 4.113 4.340 -0.000 0.000 0.211 55 Q C 1.500 177.488 176.000 -0.020 0.000 0.993 55 Q CA 2.063 57.852 55.803 -0.025 0.000 0.883 55 Q CB -0.355 28.369 28.738 -0.022 0.000 0.916 55 Q HN 0.640 nan 8.270 nan 0.000 0.418 56 K N -0.366 120.028 120.400 -0.011 0.000 2.504 56 K HA 0.126 4.446 4.320 -0.000 0.000 0.199 56 K C 0.682 177.281 176.600 -0.002 0.000 1.028 56 K CA 0.208 56.490 56.287 -0.007 0.000 1.164 56 K CB 0.681 33.179 32.500 -0.003 0.000 0.877 56 K HN -0.049 nan 8.250 nan 0.000 0.508 57 V N 0.759 120.671 119.914 -0.002 0.000 3.380 57 V HA 0.073 4.193 4.120 -0.000 0.000 0.307 57 V C -0.005 176.089 176.094 0.000 0.000 1.434 57 V CA -0.203 62.100 62.300 0.006 0.000 1.075 57 V CB 0.054 31.886 31.823 0.015 0.000 0.954 57 V HN 0.319 nan 8.190 nan 0.000 0.444 58 Q N 0.888 120.679 119.800 -0.014 0.000 2.241 58 Q HA 0.506 4.846 4.340 -0.000 0.000 0.254 58 Q C -0.579 175.402 176.000 -0.031 0.000 0.917 58 Q CA -0.125 55.662 55.803 -0.026 0.000 0.919 58 Q CB 1.981 30.693 28.738 -0.043 0.000 1.237 58 Q HN 0.478 nan 8.270 nan 0.000 0.434 59 E N 1.604 121.782 120.200 -0.037 0.000 2.171 59 E HA 0.190 4.540 4.350 -0.000 0.000 0.271 59 E C -1.099 175.418 176.600 -0.139 0.000 0.916 59 E CA -0.431 55.928 56.400 -0.068 0.000 0.774 59 E CB 1.760 31.450 29.700 -0.017 0.000 1.128 59 E HN 0.394 nan 8.360 nan 0.000 0.403 60 E N 2.362 122.448 120.200 -0.190 0.000 2.102 60 E HA 0.417 4.767 4.350 -0.000 0.000 0.263 60 E C -1.353 175.026 176.600 -0.368 0.000 0.894 60 E CA -0.662 55.607 56.400 -0.217 0.000 0.746 60 E CB 0.992 30.606 29.700 -0.144 0.000 1.129 60 E HN 0.561 nan 8.360 nan 0.000 0.416 61 A N 3.387 125.930 122.820 -0.463 0.000 2.366 61 A HA 0.586 4.906 4.320 -0.000 0.000 0.272 61 A C -0.034 177.380 177.584 -0.284 0.000 1.135 61 A CA -0.167 51.491 52.037 -0.631 0.000 0.804 61 A CB 0.892 19.535 19.000 -0.595 0.000 1.064 61 A HN 0.661 nan 8.150 nan 0.000 0.499 62 A N 3.145 125.835 122.820 -0.216 0.000 2.279 62 A HA 0.578 4.897 4.320 -0.000 0.000 0.306 62 A C 0.760 178.305 177.584 -0.066 0.000 1.300 62 A CA 0.231 52.203 52.037 -0.108 0.000 0.925 62 A CB -0.524 18.429 19.000 -0.079 0.000 1.152 62 A HN 1.305 nan 8.150 nan 0.000 0.544 63 T N 0.221 114.742 114.554 -0.055 0.000 2.936 63 T HA 0.783 5.133 4.350 -0.000 0.000 0.282 63 T C -0.173 174.507 174.700 -0.032 0.000 1.003 63 T CA -0.716 61.361 62.100 -0.037 0.000 1.005 63 T CB 1.227 70.078 68.868 -0.027 0.000 1.097 63 T HN 0.978 nan 8.240 nan 0.000 0.532 64 I N 0.061 120.614 120.570 -0.028 0.000 2.771 64 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 64 I C -1.845 174.266 176.117 -0.010 0.000 1.527 64 I CA -0.781 60.507 61.300 -0.020 0.000 1.024 64 I CB 2.123 40.110 38.000 -0.022 0.000 1.388 64 I HN 0.685 nan 8.210 nan 0.000 0.447 65 D N 5.575 125.975 120.400 -0.001 0.000 2.225 65 D HA 0.226 4.866 4.640 -0.000 0.000 0.249 65 D C 1.316 177.626 176.300 0.018 0.000 1.052 65 D CA -0.167 53.839 54.000 0.010 0.000 0.909 65 D CB 2.431 43.236 40.800 0.008 0.000 1.186 65 D HN 0.465 nan 8.370 nan 0.000 0.431 66 V N 1.968 121.902 119.914 0.033 0.000 2.324 66 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 66 V C 2.287 178.397 176.094 0.026 0.000 1.060 66 V CA 1.911 64.236 62.300 0.042 0.000 1.042 66 V CB -0.732 31.124 31.823 0.055 0.000 0.650 66 V HN 0.641 nan 8.190 nan 0.000 0.450 67 R N 0.733 121.244 120.500 0.018 0.000 2.133 67 R HA -0.278 4.062 4.340 -0.000 0.000 0.247 67 R C 2.399 178.703 176.300 0.006 0.000 1.151 67 R CA 2.353 58.459 56.100 0.010 0.000 0.971 67 R CB -0.482 29.821 30.300 0.005 0.000 0.866 67 R HN 0.791 nan 8.270 nan 0.000 0.447 68 E N 0.312 120.514 120.200 0.003 0.000 2.046 68 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 68 E C 2.083 178.677 176.600 -0.009 0.000 0.982 68 E CA 1.286 57.684 56.400 -0.004 0.000 0.800 68 E CB -0.044 29.652 29.700 -0.006 0.000 0.756 68 E HN 0.463 nan 8.360 nan 0.000 0.449 69 I N 1.057 121.624 120.570 -0.004 0.000 2.142 69 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 69 I C 2.334 178.433 176.117 -0.031 0.000 1.078 69 I CA 1.683 62.975 61.300 -0.013 0.000 1.343 69 I CB -0.366 37.638 38.000 0.008 0.000 1.046 69 I HN 0.161 nan 8.210 nan 0.000 0.405 70 D N 0.910 121.312 120.400 0.002 0.000 2.123 70 D HA -0.219 4.420 4.640 -0.000 0.000 0.196 70 D C 2.013 178.336 176.300 0.037 0.000 0.992 70 D CA 1.290 55.314 54.000 0.040 0.000 0.833 70 D CB 0.045 40.884 40.800 0.066 0.000 0.954 70 D HN 0.304 nan 8.370 nan 0.000 0.455 71 E N -0.716 119.492 120.200 0.013 0.000 2.409 71 E HA -0.073 4.277 4.350 -0.000 0.000 0.198 71 E C 0.344 176.931 176.600 -0.022 0.000 1.024 71 E CA 0.471 56.877 56.400 0.010 0.000 0.861 71 E CB 0.048 29.749 29.700 0.002 0.000 0.788 71 E HN 0.390 nan 8.360 nan 0.000 0.521 72 N N 0.244 118.909 118.700 -0.058 0.000 2.365 72 N HA 0.017 4.757 4.740 -0.000 0.000 0.257 72 N C 1.311 176.724 175.510 -0.162 0.000 1.287 72 N CA 0.188 53.187 53.050 -0.085 0.000 0.882 72 N CB 1.249 39.704 38.487 -0.053 0.000 1.250 72 N HN 0.019 nan 8.380 nan 0.000 0.507 73 V N -0.792 118.943 119.914 -0.298 0.000 2.270 73 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 73 V C 2.641 178.437 176.094 -0.497 0.000 1.043 73 V CA 2.249 64.214 62.300 -0.557 0.000 1.014 73 V CB -1.657 29.478 31.823 -1.146 0.000 0.645 73 V HN 0.296 nan 8.190 nan 0.000 0.447 74 T N 0.370 114.677 114.554 -0.412 0.000 2.684 74 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 74 T C 1.958 176.628 174.700 -0.051 0.000 1.036 74 T CA 2.093 64.110 62.100 -0.137 0.000 1.148 74 T CB -0.956 67.871 68.868 -0.069 0.000 0.863 74 T HN 0.506 nan 8.240 nan 0.000 0.436 75 L N 0.250 121.430 121.223 -0.071 0.000 2.191 75 L HA 0.153 4.493 4.340 -0.000 0.000 0.212 75 L C 1.822 178.676 176.870 -0.026 0.000 1.103 75 L CA 0.812 55.631 54.840 -0.036 0.000 0.769 75 L CB -0.863 41.174 42.059 -0.037 0.000 0.908 75 L HN 0.262 nan 8.230 nan 0.000 0.438 76 L N 0.929 122.125 121.223 -0.044 0.000 2.955 76 L HA 0.153 4.493 4.340 -0.000 0.000 0.238 76 L C 2.048 178.931 176.870 0.022 0.000 1.359 76 L CA -0.472 54.357 54.840 -0.018 0.000 1.214 76 L CB -0.207 41.831 42.059 -0.035 0.000 1.600 76 L HN 0.138 nan 8.230 nan 0.000 0.442 77 A N 0.716 123.554 122.820 0.030 0.000 2.032 77 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 77 A C 1.988 179.600 177.584 0.046 0.000 1.165 77 A CA 1.655 53.724 52.037 0.052 0.000 0.645 77 A CB -0.170 18.852 19.000 0.037 0.000 0.807 77 A HN 0.539 nan 8.150 nan 0.000 0.453 78 A N -0.319 122.520 122.820 0.031 0.000 2.648 78 A HA 0.399 4.719 4.320 -0.000 0.000 0.269 78 A C -0.332 177.272 177.584 0.032 0.000 1.392 78 A CA -0.066 51.987 52.037 0.027 0.000 1.019 78 A CB -0.218 18.793 19.000 0.017 0.000 1.009 78 A HN 0.341 nan 8.150 nan 0.000 0.565 79 D N 0.276 120.706 120.400 0.050 0.000 2.861 79 D HA 0.143 4.783 4.640 -0.000 0.000 0.216 79 D C -1.520 174.834 176.300 0.090 0.000 1.323 79 D CA -0.429 53.608 54.000 0.060 0.000 0.917 79 D CB 1.146 41.978 40.800 0.054 0.000 1.582 79 D HN 0.156 nan 8.370 nan 0.000 0.576 80 D N 0.565 121.004 120.400 0.066 0.000 3.794 80 D HA -0.088 4.552 4.640 -0.000 0.000 0.141 80 D C -0.369 175.972 176.300 0.068 0.000 0.967 80 D CA 1.171 55.204 54.000 0.055 0.000 0.585 80 D CB 0.536 41.364 40.800 0.047 0.000 1.063 80 D HN -0.055 nan 8.370 nan 0.000 0.520 81 V N 1.188 121.090 119.914 -0.020 0.000 2.656 81 V HA 0.877 4.997 4.120 -0.000 0.000 0.307 81 V C 0.529 176.526 176.094 -0.163 0.000 1.051 81 V CA -0.255 61.940 62.300 -0.174 0.000 0.893 81 V CB 1.604 33.282 31.823 -0.241 0.000 0.999 81 V HN 0.782 nan 8.190 nan 0.000 0.426 82 A N 2.688 125.381 122.820 -0.211 0.000 4.208 82 A HA 0.924 5.244 4.320 -0.000 0.000 0.243 82 A C 0.304 177.806 177.584 -0.137 0.000 0.946 82 A CA 0.270 52.230 52.037 -0.129 0.000 0.652 82 A CB -0.148 18.814 19.000 -0.063 0.000 1.617 82 A HN 1.139 nan 8.150 nan 0.000 0.824 90 R N 1.795 122.415 120.500 0.201 0.000 2.483 90 R HA 0.790 5.130 4.340 -0.000 0.000 0.303 90 R C -2.421 173.947 176.300 0.114 0.000 0.987 90 R CA -0.529 55.646 56.100 0.124 0.000 0.881 90 R CB 2.061 32.404 30.300 0.072 0.000 1.177 90 R HN 0.672 nan 8.270 nan 0.000 0.451 91 V N 3.976 123.951 119.914 0.102 0.000 2.588 91 V HA 0.312 4.432 4.120 -0.000 0.000 0.304 91 V C -1.082 175.056 176.094 0.075 0.000 1.042 91 V CA -0.754 61.593 62.300 0.078 0.000 0.877 91 V CB 1.964 33.823 31.823 0.060 0.000 0.996 91 V HN 0.797 nan 8.190 nan 0.000 0.425 92 D N 5.066 125.501 120.400 0.059 0.000 2.365 92 D HA 0.163 4.803 4.640 -0.000 0.000 0.237 92 D C 1.174 177.499 176.300 0.041 0.000 1.190 92 D CA 0.018 54.051 54.000 0.056 0.000 0.867 92 D CB 1.841 42.668 40.800 0.044 0.000 1.050 92 D HN 0.406 nan 8.370 nan 0.000 0.491 93 V N 5.627 125.565 119.914 0.041 0.000 2.317 93 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 93 V C 2.508 178.603 176.094 0.001 0.000 1.065 93 V CA 1.771 64.078 62.300 0.012 0.000 1.049 93 V CB -0.550 31.260 31.823 -0.022 0.000 0.651 93 V HN 0.596 nan 8.190 nan 0.000 0.450 94 R N 0.171 120.673 120.500 0.004 0.000 2.170 94 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 94 R C 1.730 178.033 176.300 0.005 0.000 1.145 94 R CA 1.675 57.778 56.100 0.004 0.000 0.984 94 R CB -0.369 29.939 30.300 0.012 0.000 0.869 94 R HN 0.627 nan 8.270 nan 0.000 0.455 95 D N -0.604 119.802 120.400 0.010 0.000 2.339 95 D HA -0.001 4.639 4.640 -0.000 0.000 0.217 95 D C 1.402 177.704 176.300 0.004 0.000 1.050 95 D CA 0.522 54.527 54.000 0.009 0.000 0.856 95 D CB 0.621 41.429 40.800 0.014 0.000 0.922 95 D HN 0.086 nan 8.370 nan 0.000 0.518 96 V N 0.356 120.271 119.914 0.002 0.000 2.521 96 V HA -0.009 4.111 4.120 -0.000 0.000 0.239 96 V C 1.195 177.284 176.094 -0.008 0.000 1.053 96 V CA 0.282 62.580 62.300 -0.003 0.000 1.073 96 V CB 0.187 32.009 31.823 -0.003 0.000 0.746 96 V HN -0.103 nan 8.190 nan 0.000 0.476 97 V N 2.186 122.093 119.914 -0.012 0.000 2.599 97 V HA 0.018 4.138 4.120 -0.000 0.000 0.300 97 V C 0.429 176.513 176.094 -0.017 0.000 1.034 97 V CA 0.112 62.402 62.300 -0.017 0.000 1.115 97 V CB -0.094 31.715 31.823 -0.023 0.000 0.934 97 V HN 0.509 nan 8.190 nan 0.000 0.485 98 E N 3.133 123.322 120.200 -0.018 0.000 2.345 98 E HA 0.338 4.688 4.350 -0.000 0.000 0.259 98 E C 0.443 177.028 176.600 -0.024 0.000 1.117 98 E CA -0.270 56.119 56.400 -0.018 0.000 0.913 98 E CB 0.410 30.100 29.700 -0.017 0.000 1.057 98 E HN 0.773 nan 8.360 nan 0.000 0.432 99 E N -0.908 119.278 120.200 -0.024 0.000 3.496 99 E HA -0.293 4.057 4.350 -0.000 0.000 0.300 99 E C 0.326 176.905 176.600 -0.034 0.000 0.877 99 E CA 0.554 56.936 56.400 -0.030 0.000 1.050 99 E CB -1.544 28.134 29.700 -0.037 0.000 1.532 99 E HN 0.523 nan 8.360 nan 0.000 0.447 100 A N 0.199 123.003 122.820 -0.026 0.000 2.261 100 A HA -0.068 4.252 4.320 -0.000 0.000 0.208 100 A C 1.354 178.927 177.584 -0.018 0.000 1.223 100 A CA 0.923 52.946 52.037 -0.024 0.000 0.833 100 A CB 0.100 19.091 19.000 -0.014 0.000 0.830 100 A HN 0.307 nan 8.150 nan 0.000 0.483 101 D N -0.067 120.320 120.400 -0.021 0.000 2.725 101 D HA -0.072 4.567 4.640 -0.000 0.000 0.269 101 D C 0.461 176.748 176.300 -0.022 0.000 1.018 101 D CA 0.751 54.742 54.000 -0.016 0.000 0.956 101 D CB -0.346 40.447 40.800 -0.013 0.000 1.141 101 D HN 0.636 nan 8.370 nan 0.000 0.478 102 D N 1.457 121.840 120.400 -0.029 0.000 2.346 102 D HA 0.135 4.774 4.640 -0.000 0.000 0.248 102 D C 0.168 176.437 176.300 -0.052 0.000 1.173 102 D CA -0.038 53.942 54.000 -0.034 0.000 0.878 102 D CB 0.184 40.964 40.800 -0.033 0.000 0.919 102 D HN -0.051 nan 8.370 nan 0.000 0.513 103 A N 0.335 123.120 122.820 -0.058 0.000 2.324 103 A HA 0.195 4.515 4.320 -0.000 0.000 0.330 103 A C 0.751 178.280 177.584 -0.092 0.000 1.165 103 A CA -0.690 51.289 52.037 -0.098 0.000 0.813 103 A CB 1.537 20.474 19.000 -0.105 0.000 1.197 103 A HN -0.055 nan 8.150 nan 0.000 0.484 104 D N -0.170 120.137 120.400 -0.156 0.000 2.269 104 D HA 0.011 4.651 4.640 -0.000 0.000 0.208 104 D C -0.401 175.921 176.300 0.036 0.000 0.963 104 D CA 1.821 55.769 54.000 -0.088 0.000 0.864 104 D CB 0.072 40.794 40.800 -0.130 0.000 0.936 104 D HN 0.597 nan 8.370 nan 0.000 0.505 105 Y N -3.687 116.595 120.300 -0.030 0.000 2.841 105 Y HA 0.349 4.899 4.550 -0.000 0.000 0.373 105 Y C -1.750 174.117 175.900 -0.055 0.000 1.170 105 Y CA -1.457 56.620 58.100 -0.038 0.000 1.196 105 Y CB 0.490 38.928 38.460 -0.036 0.000 1.433 105 Y HN -0.339 nan 8.280 nan 0.000 0.479 106 V N 2.538 122.595 119.914 0.239 0.000 2.435 106 V HA 0.580 4.700 4.120 -0.000 0.000 0.290 106 V C -0.362 175.780 176.094 0.080 0.000 1.030 106 V CA -0.781 61.575 62.300 0.094 0.000 0.881 106 V CB 1.344 33.170 31.823 0.004 0.000 0.983 106 V HN 0.757 nan 8.190 nan 0.000 0.445 107 K N 3.437 123.857 120.400 0.032 0.000 2.378 107 K HA 0.706 5.026 4.320 -0.000 0.000 0.252 107 K C -1.608 174.904 176.600 -0.147 0.000 0.931 107 K CA -0.584 55.663 56.287 -0.067 0.000 0.794 107 K CB 2.292 34.853 32.500 0.101 0.000 1.181 107 K HN 0.461 nan 8.250 nan 0.000 0.425 108 V N 5.910 125.646 119.914 -0.297 0.000 2.407 108 V HA 0.332 4.451 4.120 -0.000 0.000 0.278 108 V C -0.065 176.008 176.094 -0.035 0.000 1.037 108 V CA -0.674 61.525 62.300 -0.168 0.000 0.900 108 V CB 1.059 32.763 31.823 -0.199 0.000 0.983 108 V HN 0.689 nan 8.190 nan 0.000 0.459 109 L N 3.640 124.865 121.223 0.004 0.000 2.344 109 L HA 0.623 4.963 4.340 -0.000 0.000 0.272 109 L C 1.148 178.047 176.870 0.048 0.000 1.035 109 L CA -0.479 54.380 54.840 0.030 0.000 0.807 109 L CB 1.451 43.520 42.059 0.016 0.000 1.237 109 L HN 0.719 nan 8.230 nan 0.000 0.442 110 G N 1.225 110.056 108.800 0.052 0.000 3.943 110 G HA2 0.478 4.438 3.960 -0.000 0.000 0.275 110 G HA3 0.478 4.438 3.960 -0.000 0.000 0.275 110 G C 0.032 174.951 174.900 0.032 0.000 1.234 110 G CA -0.080 45.050 45.100 0.050 0.000 1.522 110 G HN 0.615 nan 8.290 nan 0.000 0.636 111 A N 0.238 123.073 122.820 0.024 0.000 2.301 111 A HA 0.923 5.243 4.320 -0.000 0.000 0.312 111 A C 0.889 178.480 177.584 0.013 0.000 1.182 111 A CA 0.335 52.381 52.037 0.016 0.000 0.826 111 A CB 0.638 19.645 19.000 0.011 0.000 1.134 111 A HN 1.934 nan 8.150 nan 0.000 0.501 112 G N 1.252 110.058 108.800 0.009 0.000 2.582 112 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.222 112 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.222 112 G C -0.575 174.327 174.900 0.003 0.000 1.311 112 G CA -0.205 44.897 45.100 0.004 0.000 0.915 112 G HN 0.992 nan 8.290 nan 0.000 0.528 113 Q N -1.658 118.140 119.800 -0.004 0.000 2.240 113 Q HA 0.709 5.049 4.340 -0.000 0.000 0.260 113 Q C -0.498 175.494 176.000 -0.013 0.000 1.018 113 Q CA -0.927 54.869 55.803 -0.012 0.000 0.898 113 Q CB 2.506 31.228 28.738 -0.026 0.000 1.301 113 Q HN 0.698 nan 8.270 nan 0.000 0.469 114 V N 1.676 121.577 119.914 -0.023 0.000 2.398 114 V HA 0.304 4.424 4.120 -0.000 0.000 0.282 114 V C -0.172 175.875 176.094 -0.079 0.000 1.014 114 V CA -0.569 61.718 62.300 -0.021 0.000 0.838 114 V CB 1.127 32.959 31.823 0.015 0.000 1.018 114 V HN 0.695 nan 8.190 nan 0.000 0.432 115 R N 2.308 122.686 120.500 -0.203 0.000 2.426 115 R HA 0.348 4.688 4.340 -0.000 0.000 0.263 115 R C 0.026 175.977 176.300 -0.581 0.000 0.961 115 R CA -0.001 55.875 56.100 -0.374 0.000 1.086 115 R CB 0.131 30.161 30.300 -0.450 0.000 1.186 115 R HN 0.683 nan 8.270 nan 0.000 0.537 116 H N 0.270 119.357 119.070 0.029 0.000 2.949 116 H HA 0.192 4.748 4.556 -0.000 0.000 0.356 116 H C -0.653 174.728 175.328 0.088 0.000 1.212 116 H CA -1.031 55.063 56.048 0.076 0.000 1.136 116 H CB 1.279 31.077 29.762 0.060 0.000 1.869 116 H HN 0.101 nan 8.280 nan 0.000 0.556 117 E N 1.949 122.315 120.200 0.277 0.000 2.130 117 E HA 0.477 4.827 4.350 -0.000 0.000 0.284 117 E C -0.576 176.152 176.600 0.214 0.000 1.018 117 E CA -0.373 56.133 56.400 0.177 0.000 0.817 117 E CB 1.078 30.855 29.700 0.129 0.000 1.078 117 E HN 0.208 nan 8.360 nan 0.000 0.396 118 L N 2.602 123.916 121.223 0.152 0.000 2.365 118 L HA 0.432 4.772 4.340 -0.000 0.000 0.273 118 L C -0.271 176.657 176.870 0.096 0.000 1.000 118 L CA -0.880 54.047 54.840 0.144 0.000 0.819 118 L CB 2.303 44.435 42.059 0.120 0.000 1.284 118 L HN 0.500 nan 8.230 nan 0.000 0.418 119 T N 4.200 118.813 114.554 0.099 0.000 2.874 119 T HA 0.527 4.877 4.350 -0.000 0.000 0.321 119 T C -0.227 174.525 174.700 0.088 0.000 1.075 119 T CA -0.317 61.823 62.100 0.066 0.000 0.966 119 T CB 0.248 69.150 68.868 0.056 0.000 1.001 119 T HN 0.247 nan 8.240 nan 0.000 0.476 120 L N 4.457 125.737 121.223 0.096 0.000 2.309 120 L HA 0.632 4.972 4.340 -0.000 0.000 0.282 120 L C -0.257 176.769 176.870 0.259 0.000 1.036 120 L CA -0.916 54.038 54.840 0.189 0.000 0.806 120 L CB 1.488 43.731 42.059 0.306 0.000 1.220 120 L HN 0.478 nan 8.230 nan 0.000 0.429 121 I N 2.927 123.645 120.570 0.247 0.000 2.382 121 I HA 0.717 4.886 4.170 -0.000 0.000 0.286 121 I C -0.103 176.134 176.117 0.199 0.000 1.002 121 I CA -0.176 61.272 61.300 0.246 0.000 1.135 121 I CB 1.754 39.831 38.000 0.128 0.000 1.288 121 I HN 0.729 nan 8.210 nan 0.000 0.448 122 A N 4.430 127.378 122.820 0.212 0.000 2.588 122 A HA 0.459 4.778 4.320 -0.000 0.000 0.290 122 A C -0.259 177.277 177.584 -0.080 0.000 1.136 122 A CA -0.572 51.406 52.037 -0.098 0.000 0.681 122 A CB 1.278 19.967 19.000 -0.518 0.000 1.282 122 A HN 0.622 nan 8.150 nan 0.000 0.421 123 D N -0.120 120.199 120.400 -0.135 0.000 2.317 123 D HA 0.132 4.772 4.640 -0.000 0.000 0.211 123 D C -0.406 175.774 176.300 -0.199 0.000 0.966 123 D CA 1.697 55.629 54.000 -0.113 0.000 0.876 123 D CB 0.398 41.154 40.800 -0.073 0.000 0.927 123 D HN 0.568 nan 8.370 nan 0.000 0.519 124 D N -1.694 118.508 120.400 -0.330 0.000 2.683 124 D HA 0.304 4.944 4.640 -0.000 0.000 0.246 124 D C -1.785 174.216 176.300 -0.498 0.000 1.238 124 D CA -0.563 53.289 54.000 -0.248 0.000 0.759 124 D CB 0.933 41.581 40.800 -0.253 0.000 1.349 124 D HN -0.298 nan 8.370 nan 0.000 0.426 125 F N 0.325 120.266 119.950 -0.015 0.000 2.629 125 F HA 0.607 5.134 4.527 -0.000 0.000 0.316 125 F C 0.349 176.152 175.800 0.005 0.000 1.081 125 F CA -0.792 57.211 58.000 0.004 0.000 0.954 125 F CB 2.065 41.066 39.000 0.002 0.000 1.337 125 F HN 0.265 nan 8.300 nan 0.000 0.474 126 S N -0.692 115.129 115.700 0.201 0.000 2.651 126 S HA 0.398 4.868 4.470 -0.000 0.000 0.291 126 S C 0.616 175.281 174.600 0.109 0.000 1.141 126 S CA -0.681 57.589 58.200 0.117 0.000 1.027 126 S CB 1.812 65.060 63.200 0.079 0.000 1.043 126 S HN 0.755 nan 8.310 nan 0.000 0.530 127 E N 1.745 121.986 120.200 0.069 0.000 2.048 127 E HA -0.196 4.154 4.350 -0.000 0.000 0.202 127 E C 2.136 178.763 176.600 0.045 0.000 1.021 127 E CA 1.639 58.066 56.400 0.046 0.000 0.825 127 E CB -0.868 28.850 29.700 0.031 0.000 0.756 127 E HN 0.920 nan 8.360 nan 0.000 0.454 128 G N 0.658 109.485 108.800 0.045 0.000 2.469 128 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 128 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 128 G C 1.622 176.554 174.900 0.052 0.000 1.136 128 G CA 1.132 46.256 45.100 0.040 0.000 0.759 128 G HN 0.389 nan 8.290 nan 0.000 0.562 129 A N 0.625 123.496 122.820 0.084 0.000 1.877 129 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 129 A C 2.453 180.094 177.584 0.094 0.000 1.186 129 A CA 1.683 53.793 52.037 0.121 0.000 0.620 129 A CB -0.374 18.752 19.000 0.210 0.000 0.822 129 A HN 0.367 nan 8.150 nan 0.000 0.443 130 R N -0.378 120.158 120.500 0.060 0.000 2.070 130 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 130 R C 2.239 178.527 176.300 -0.020 0.000 1.138 130 R CA 1.614 57.695 56.100 -0.032 0.000 0.936 130 R CB -0.454 29.808 30.300 -0.063 0.000 0.839 130 R HN 0.668 nan 8.270 nan 0.000 0.429 131 E N 0.766 120.965 120.200 -0.003 0.000 2.086 131 E HA -0.275 4.075 4.350 -0.000 0.000 0.205 131 E C 1.990 178.591 176.600 0.002 0.000 1.027 131 E CA 1.673 58.072 56.400 -0.002 0.000 0.830 131 E CB -0.084 29.619 29.700 0.005 0.000 0.751 131 E HN 0.301 nan 8.360 nan 0.000 0.456 132 K N 0.371 120.779 120.400 0.013 0.000 2.032 132 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 132 K C 2.248 178.858 176.600 0.015 0.000 1.048 132 K CA 1.345 57.641 56.287 0.015 0.000 0.927 132 K CB -0.229 32.286 32.500 0.024 0.000 0.712 132 K HN 0.010 nan 8.250 nan 0.000 0.441 133 V N 1.963 121.888 119.914 0.019 0.000 2.515 133 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 133 V C 1.916 178.010 176.094 0.001 0.000 1.058 133 V CA 1.719 64.030 62.300 0.018 0.000 1.064 133 V CB -0.430 31.402 31.823 0.015 0.000 0.675 133 V HN 0.339 nan 8.190 nan 0.000 0.461 134 E N 0.302 120.493 120.200 -0.016 0.000 2.060 134 E HA -0.039 4.311 4.350 -0.000 0.000 0.189 134 E C 2.355 178.951 176.600 -0.006 0.000 0.974 134 E CA 0.912 57.301 56.400 -0.019 0.000 0.808 134 E CB -0.489 29.192 29.700 -0.032 0.000 0.768 134 E HN 0.595 nan 8.360 nan 0.000 0.453 135 G N 1.309 110.107 108.800 -0.004 0.000 2.499 135 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.221 135 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.221 135 G C 1.267 176.169 174.900 0.002 0.000 1.109 135 G CA 0.794 45.893 45.100 -0.001 0.000 0.749 135 G HN 0.298 nan 8.290 nan 0.000 0.568 136 A N -0.188 122.637 122.820 0.008 0.000 2.577 136 A HA 0.551 4.871 4.320 -0.000 0.000 0.280 136 A C 1.583 179.183 177.584 0.028 0.000 1.331 136 A CA 0.795 52.841 52.037 0.015 0.000 0.935 136 A CB -0.578 18.432 19.000 0.018 0.000 1.082 136 A HN 1.514 nan 8.150 nan 0.000 0.525 137 G N -1.013 107.798 108.800 0.019 0.000 2.272 137 G HA2 0.066 4.026 3.960 -0.000 0.000 0.280 137 G HA3 0.066 4.026 3.960 -0.000 0.000 0.280 137 G C 0.512 175.429 174.900 0.028 0.000 1.067 137 G CA 0.465 45.577 45.100 0.020 0.000 0.902 137 G HN 1.427 nan 8.290 nan 0.000 0.500 138 G N -1.189 107.624 108.800 0.021 0.000 3.013 138 G HA2 0.993 4.953 3.960 -0.000 0.000 0.278 138 G HA3 0.993 4.953 3.960 -0.000 0.000 0.278 138 G C -0.131 174.764 174.900 -0.009 0.000 1.353 138 G CA 0.381 45.494 45.100 0.023 0.000 1.043 138 G HN 1.659 nan 8.290 nan 0.000 0.523 139 S N -2.113 113.576 115.700 -0.018 0.000 2.595 139 S HA 0.748 5.218 4.470 -0.000 0.000 0.281 139 S C -1.484 173.052 174.600 -0.107 0.000 1.117 139 S CA -0.767 57.397 58.200 -0.060 0.000 0.873 139 S CB 2.084 65.258 63.200 -0.043 0.000 1.108 139 S HN 0.778 nan 8.310 nan 0.000 0.477 140 V N 1.498 121.285 119.914 -0.211 0.000 2.483 140 V HA 0.471 4.591 4.120 -0.000 0.000 0.297 140 V C -0.770 175.124 176.094 -0.333 0.000 1.027 140 V CA -0.436 61.611 62.300 -0.421 0.000 0.855 140 V CB 1.495 32.797 31.823 -0.869 0.000 0.995 140 V HN 0.984 nan 8.190 nan 0.000 0.424 141 E N 3.985 124.093 120.200 -0.154 0.000 2.151 141 E HA 0.410 4.760 4.350 -0.000 0.000 0.275 141 E C -1.092 175.574 176.600 0.109 0.000 0.936 141 E CA -0.879 55.505 56.400 -0.026 0.000 0.777 141 E CB 2.202 31.918 29.700 0.026 0.000 1.108 141 E HN 0.359 nan 8.360 nan 0.000 0.401 142 L N 3.416 124.693 121.223 0.090 0.000 2.281 142 L HA 0.161 4.500 4.340 -0.000 0.000 0.285 142 L C 0.244 177.178 176.870 0.107 0.000 1.074 142 L CA 0.398 55.343 54.840 0.175 0.000 0.817 142 L CB 0.951 43.075 42.059 0.107 0.000 1.168 142 L HN 0.511 nan 8.230 nan 0.000 0.434 143 T N 3.142 117.761 114.554 0.108 0.000 2.663 143 T HA -0.035 4.315 4.350 -0.000 0.000 0.325 143 T C 1.048 175.768 174.700 0.034 0.000 1.059 143 T CA -0.124 62.011 62.100 0.059 0.000 1.039 143 T CB 0.299 69.193 68.868 0.043 0.000 0.996 143 T HN 0.593 nan 8.240 nan 0.000 0.539 144 D N 0.127 120.542 120.400 0.024 0.000 2.144 144 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 144 D C 2.164 178.468 176.300 0.006 0.000 0.978 144 D CA 0.690 54.699 54.000 0.015 0.000 0.833 144 D CB -0.048 40.760 40.800 0.014 0.000 0.961 144 D HN 0.309 nan 8.370 nan 0.000 0.470 145 L N 1.106 122.332 121.223 0.005 0.000 2.083 145 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 145 L C 2.289 179.138 176.870 -0.036 0.000 1.083 145 L CA 1.345 56.180 54.840 -0.007 0.000 0.752 145 L CB -0.431 41.630 42.059 0.004 0.000 0.899 145 L HN 0.016 nan 8.230 nan 0.000 0.433 146 G N -0.803 107.979 108.800 -0.029 0.000 2.586 146 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 146 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 146 G C 0.912 175.798 174.900 -0.023 0.000 1.128 146 G CA 0.113 45.190 45.100 -0.038 0.000 0.774 146 G HN 0.511 nan 8.290 nan 0.000 0.543 147 E N 0.660 120.852 120.200 -0.013 0.000 2.379 147 E HA 0.053 4.403 4.350 -0.000 0.000 0.209 147 E C -0.013 176.577 176.600 -0.016 0.000 1.284 147 E CA 0.058 56.453 56.400 -0.008 0.000 1.333 147 E CB -0.013 29.686 29.700 -0.001 0.000 1.307 147 E HN 0.563 nan 8.360 nan 0.000 0.441 148 E N 1.272 121.452 120.200 -0.032 0.000 3.582 148 E HA 0.181 4.531 4.350 -0.000 0.000 0.217 148 E C -0.218 176.361 176.600 -0.035 0.000 1.092 148 E CA -0.164 56.215 56.400 -0.034 0.000 1.365 148 E CB 0.610 30.279 29.700 -0.051 0.000 1.278 148 E HN -0.003 nan 8.360 nan 0.000 0.439 149 R N 1.948 122.435 120.500 -0.021 0.000 2.651 149 R HA 0.299 4.639 4.340 -0.000 0.000 0.282 149 R C -0.511 175.785 176.300 -0.007 0.000 1.565 149 R CA -0.013 56.078 56.100 -0.015 0.000 1.661 149 R CB 0.849 31.143 30.300 -0.011 0.000 1.189 149 R HN 0.288 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 55.802 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