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 1wbi_1_H DATA FIRST_RESID 2 DATA SEQUENCE RKcSLTGEWD NDLGSIMTIG AVNDNGEFDG TYITAVADNP GNITLSPLLG DATA SEQUENCE IQHKRASQPT FGFTVHWNFS ESTSVFVGQc FVDRSGKEVL KTKWLQRLAV DATA SEQUENCE DDISDDWIAT RVGNNDFTRQ H 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.014 0.000 0.893 2 R CA 0.000 56.104 56.100 0.007 0.000 0.921 2 R CB 0.000 30.308 30.300 0.013 0.000 0.687 3 K N 1.624 122.038 120.400 0.024 0.000 2.448 3 K HA 0.097 4.417 4.320 0.001 0.000 0.278 3 K C 0.198 176.831 176.600 0.055 0.000 1.009 3 K CA 0.535 56.848 56.287 0.043 0.000 0.995 3 K CB 0.401 32.932 32.500 0.052 0.000 0.917 3 K HN 0.848 nan 8.250 nan 0.000 0.481 4 c N 1.241 119.893 118.600 0.085 0.000 4.392 4 c HA -0.161 4.409 4.570 0.001 0.000 0.280 4 c C 0.929 175.030 174.090 0.020 0.000 1.381 4 c CA 0.838 57.210 56.329 0.071 0.000 1.871 4 c CB -2.485 40.055 42.510 0.050 0.000 1.323 4 c HN 0.827 nan 8.230 nan 0.000 0.772 5 S N -0.302 115.411 115.700 0.021 0.000 2.488 5 S HA 0.477 4.948 4.470 0.001 0.000 0.278 5 S C 0.989 175.576 174.600 -0.021 0.000 1.259 5 S CA -0.513 57.675 58.200 -0.019 0.000 1.061 5 S CB 0.359 63.551 63.200 -0.014 0.000 0.910 5 S HN 0.466 nan 8.310 nan 0.000 0.491 6 L N 3.964 125.078 121.223 -0.181 0.000 2.376 6 L HA 0.004 4.345 4.340 0.001 0.000 0.219 6 L C 1.266 178.100 176.870 -0.061 0.000 1.133 6 L CA 0.239 54.923 54.840 -0.261 0.000 0.816 6 L CB -0.914 40.617 42.059 -0.881 0.000 0.933 6 L HN 0.581 nan 8.230 nan 0.000 0.449 7 T N 1.058 115.541 114.554 -0.118 0.000 2.849 7 T HA 0.317 4.667 4.350 0.001 0.000 0.289 7 T C 0.627 175.306 174.700 -0.034 0.000 1.010 7 T CA 0.924 62.980 62.100 -0.073 0.000 1.161 7 T CB 0.419 69.249 68.868 -0.065 0.000 0.989 7 T HN 0.652 nan 8.240 nan 0.000 0.523 8 G N 3.131 111.897 108.800 -0.057 0.000 2.293 8 G HA2 0.218 4.179 3.960 0.001 0.000 0.282 8 G HA3 0.218 4.179 3.960 0.001 0.000 0.282 8 G C -1.952 172.842 174.900 -0.178 0.000 1.299 8 G CA -1.004 43.995 45.100 -0.168 0.000 1.018 8 G HN 0.585 nan 8.290 nan 0.000 0.478 9 E N -0.640 119.343 120.200 -0.362 0.000 2.187 9 E HA 0.697 5.047 4.350 0.001 0.000 0.268 9 E C -1.249 175.091 176.600 -0.433 0.000 0.896 9 E CA -0.229 56.024 56.400 -0.246 0.000 0.766 9 E CB 1.482 31.080 29.700 -0.170 0.000 1.142 9 E HN 0.547 nan 8.360 nan 0.000 0.408 10 W N 1.539 122.803 121.300 -0.060 0.000 2.950 10 W HA 0.454 5.114 4.660 0.001 0.000 0.340 10 W C -0.778 175.791 176.519 0.082 0.000 1.139 10 W CA -0.634 56.729 57.345 0.031 0.000 1.188 10 W CB 1.476 30.960 29.460 0.039 0.000 1.426 10 W HN 0.427 nan 8.180 nan 0.000 0.531 11 D N 0.184 120.794 120.400 0.351 0.000 2.523 11 D HA 0.531 5.171 4.640 0.001 0.000 0.236 11 D C -0.641 175.739 176.300 0.134 0.000 1.094 11 D CA -0.816 53.310 54.000 0.210 0.000 0.942 11 D CB 1.091 41.944 40.800 0.089 0.000 1.447 11 D HN 0.282 nan 8.370 nan 0.000 0.479 12 N N -1.464 117.178 118.700 -0.098 0.000 2.653 12 N HA 0.204 4.944 4.740 0.001 0.000 0.294 12 N C 0.318 175.757 175.510 -0.118 0.000 1.305 12 N CA -0.678 52.174 53.050 -0.329 0.000 0.827 12 N CB 0.645 38.544 38.487 -0.981 0.000 1.415 12 N HN 0.449 nan 8.380 nan 0.000 0.546 13 D N -0.415 119.932 120.400 -0.089 0.000 2.309 13 D HA -0.128 4.512 4.640 0.001 0.000 0.212 13 D C 1.172 177.480 176.300 0.014 0.000 0.968 13 D CA 0.819 54.815 54.000 -0.007 0.000 0.882 13 D CB -0.014 40.800 40.800 0.023 0.000 0.918 13 D HN 0.476 nan 8.370 nan 0.000 0.503 14 L N -0.505 120.727 121.223 0.015 0.000 2.509 14 L HA 0.223 4.564 4.340 0.001 0.000 0.222 14 L C 1.810 178.698 176.870 0.029 0.000 1.123 14 L CA 0.588 55.453 54.840 0.042 0.000 0.856 14 L CB 0.038 42.144 42.059 0.078 0.000 0.985 14 L HN 0.287 nan 8.230 nan 0.000 0.456 15 G N -0.709 108.098 108.800 0.012 0.000 2.176 15 G HA2 -0.248 3.712 3.960 0.001 0.000 0.232 15 G HA3 -0.248 3.712 3.960 0.001 0.000 0.232 15 G C 0.320 175.227 174.900 0.012 0.000 0.986 15 G CA 0.153 45.261 45.100 0.013 0.000 0.643 15 G HN 0.276 nan 8.290 nan 0.000 0.522 16 S N 0.008 115.718 115.700 0.018 0.000 2.579 16 S HA 0.592 5.062 4.470 0.001 0.000 0.275 16 S C 0.424 174.979 174.600 -0.075 0.000 1.345 16 S CA 0.283 58.484 58.200 0.002 0.000 1.031 16 S CB 1.128 64.394 63.200 0.109 0.000 0.892 16 S HN 0.431 nan 8.310 nan 0.000 0.529 17 I N 2.255 122.734 120.570 -0.153 0.000 2.465 17 I HA 0.451 4.621 4.170 0.001 0.000 0.291 17 I C -0.396 175.556 176.117 -0.275 0.000 1.014 17 I CA -0.301 60.927 61.300 -0.120 0.000 1.093 17 I CB 1.738 39.711 38.000 -0.046 0.000 1.267 17 I HN 0.501 nan 8.210 nan 0.000 0.431 18 M N 5.491 124.994 119.600 -0.161 0.000 2.395 18 M HA 0.544 5.024 4.480 0.001 0.000 0.307 18 M C -1.468 174.817 176.300 -0.025 0.000 1.091 18 M CA -0.017 55.167 55.300 -0.193 0.000 0.919 18 M CB 2.067 34.506 32.600 -0.268 0.000 1.662 18 M HN 0.510 nan 8.290 nan 0.000 0.440 19 T N 5.712 120.237 114.554 -0.049 0.000 2.807 19 T HA 0.646 4.997 4.350 0.001 0.000 0.279 19 T C -0.649 174.017 174.700 -0.057 0.000 0.993 19 T CA -0.461 61.625 62.100 -0.024 0.000 0.970 19 T CB 1.133 69.983 68.868 -0.029 0.000 0.950 19 T HN 0.591 nan 8.240 nan 0.000 0.441 20 I N 1.885 122.421 120.570 -0.057 0.000 2.474 20 I HA 0.560 4.730 4.170 0.001 0.000 0.294 20 I C 1.027 177.104 176.117 -0.067 0.000 1.005 20 I CA -0.742 60.487 61.300 -0.118 0.000 1.113 20 I CB 1.971 39.766 38.000 -0.341 0.000 1.289 20 I HN 0.754 nan 8.210 nan 0.000 0.436 21 G N 3.268 112.059 108.800 -0.016 0.000 2.494 21 G HA2 0.581 4.541 3.960 0.001 0.000 0.270 21 G HA3 0.581 4.541 3.960 0.001 0.000 0.270 21 G C -0.213 174.686 174.900 -0.001 0.000 1.423 21 G CA -0.472 44.627 45.100 -0.002 0.000 1.055 21 G HN 0.756 nan 8.290 nan 0.000 0.536 22 A N -1.279 121.548 122.820 0.011 0.000 2.511 22 A HA 0.451 4.772 4.320 0.001 0.000 0.242 22 A C 0.108 177.723 177.584 0.052 0.000 1.069 22 A CA -0.122 51.923 52.037 0.014 0.000 0.763 22 A CB 0.207 19.212 19.000 0.009 0.000 1.001 22 A HN 0.707 nan 8.150 nan 0.000 0.498 23 V N 4.660 124.600 119.914 0.043 0.000 2.432 23 V HA 0.193 4.313 4.120 0.001 0.000 0.275 23 V C 0.528 176.659 176.094 0.062 0.000 1.043 23 V CA -0.678 61.677 62.300 0.091 0.000 0.925 23 V CB 0.693 32.555 31.823 0.064 0.000 0.985 23 V HN 1.088 nan 8.190 nan 0.000 0.466 24 N N 3.285 122.023 118.700 0.064 0.000 2.366 24 N HA 0.127 4.867 4.740 0.001 0.000 0.277 24 N C 0.527 176.055 175.510 0.029 0.000 1.275 24 N CA -0.546 52.524 53.050 0.034 0.000 0.964 24 N CB 0.385 38.884 38.487 0.021 0.000 1.167 24 N HN 0.430 nan 8.380 nan 0.000 0.568 25 D N -0.966 119.444 120.400 0.017 0.000 2.263 25 D HA -0.107 4.534 4.640 0.001 0.000 0.208 25 D C 0.394 176.701 176.300 0.013 0.000 0.971 25 D CA 1.256 55.264 54.000 0.015 0.000 0.867 25 D CB -0.407 40.399 40.800 0.009 0.000 0.929 25 D HN 0.646 nan 8.370 nan 0.000 0.492 26 N N -0.898 117.806 118.700 0.007 0.000 2.280 26 N HA 0.214 4.955 4.740 0.001 0.000 0.192 26 N C 1.001 176.508 175.510 -0.006 0.000 1.109 26 N CA 0.395 53.442 53.050 -0.006 0.000 0.855 26 N CB 1.084 39.561 38.487 -0.018 0.000 0.974 26 N HN 0.126 nan 8.380 nan 0.000 0.482 27 G N 0.755 109.571 108.800 0.028 0.000 2.159 27 G HA2 -0.246 3.715 3.960 0.001 0.000 0.227 27 G HA3 -0.246 3.715 3.960 0.001 0.000 0.227 27 G C -0.304 174.668 174.900 0.118 0.000 0.986 27 G CA -0.403 44.740 45.100 0.072 0.000 0.651 27 G HN 0.347 nan 8.290 nan 0.000 0.523 28 E N -0.263 119.962 120.200 0.043 0.000 2.343 28 E HA 0.624 4.974 4.350 0.001 0.000 0.269 28 E C -0.000 176.637 176.600 0.061 0.000 1.047 28 E CA -0.177 56.194 56.400 -0.048 0.000 0.874 28 E CB 0.709 30.361 29.700 -0.078 0.000 1.033 28 E HN 0.646 nan 8.360 nan 0.000 0.409 29 F N -0.706 119.225 119.950 -0.031 0.000 2.668 29 F HA 0.479 5.006 4.527 0.001 0.000 0.309 29 F C -1.139 174.626 175.800 -0.059 0.000 1.117 29 F CA -1.381 56.588 58.000 -0.051 0.000 0.951 29 F CB 1.101 40.056 39.000 -0.075 0.000 1.323 29 F HN 0.324 nan 8.300 nan 0.000 0.451 30 D N -0.085 120.405 120.400 0.150 0.000 2.621 30 D HA 0.886 5.526 4.640 0.001 0.000 0.255 30 D C -0.119 176.253 176.300 0.120 0.000 1.122 30 D CA -0.745 53.298 54.000 0.072 0.000 1.096 30 D CB 1.504 42.304 40.800 0.001 0.000 1.282 30 D HN 1.141 nan 8.370 nan 0.000 0.619 31 G N -1.837 106.984 108.800 0.034 0.000 2.321 31 G HA2 0.540 4.500 3.960 0.001 0.000 0.296 31 G HA3 0.540 4.500 3.960 0.001 0.000 0.296 31 G C -1.376 173.519 174.900 -0.009 0.000 1.287 31 G CA -0.249 44.849 45.100 -0.002 0.000 0.846 31 G HN 1.096 nan 8.290 nan 0.000 0.508 32 T N -2.749 111.803 114.554 -0.005 0.000 2.903 32 T HA 0.733 5.083 4.350 0.001 0.000 0.299 32 T C -1.691 173.063 174.700 0.090 0.000 1.093 32 T CA -0.728 61.399 62.100 0.045 0.000 1.002 32 T CB 2.337 71.232 68.868 0.044 0.000 1.127 32 T HN 1.156 nan 8.240 nan 0.000 0.488 33 Y N 1.281 121.597 120.300 0.026 0.000 2.354 33 Y HA 0.627 5.177 4.550 0.001 0.000 0.330 33 Y C -1.225 174.807 175.900 0.221 0.000 1.011 33 Y CA -1.231 56.925 58.100 0.093 0.000 1.099 33 Y CB 1.466 39.951 38.460 0.042 0.000 1.179 33 Y HN 0.748 nan 8.280 nan 0.000 0.442 34 I N 5.564 126.244 120.570 0.185 0.000 2.371 34 I HA 0.180 4.350 4.170 0.001 0.000 0.282 34 I C 0.232 176.504 176.117 0.259 0.000 1.031 34 I CA -0.478 60.963 61.300 0.236 0.000 1.180 34 I CB 1.373 39.427 38.000 0.090 0.000 1.336 34 I HN 0.546 nan 8.210 nan 0.000 0.467 35 T N 3.989 118.848 114.554 0.509 0.000 2.919 35 T HA 0.291 4.642 4.350 0.001 0.000 0.302 35 T C 1.200 175.990 174.700 0.149 0.000 1.031 35 T CA -0.002 62.345 62.100 0.412 0.000 1.127 35 T CB 1.232 70.310 68.868 0.351 0.000 0.952 35 T HN 0.704 nan 8.240 nan 0.000 0.540 36 A N 4.177 127.062 122.820 0.109 0.000 2.119 36 A HA 0.364 4.684 4.320 0.001 0.000 0.216 36 A C 0.879 178.468 177.584 0.007 0.000 1.152 36 A CA 0.986 53.047 52.037 0.040 0.000 0.708 36 A CB -0.276 18.747 19.000 0.039 0.000 0.805 36 A HN 1.045 nan 8.150 nan 0.000 0.460 37 V N -5.457 114.460 119.914 0.005 0.000 3.040 37 V HA 0.959 5.080 4.120 0.001 0.000 0.312 37 V C -0.535 175.509 176.094 -0.083 0.000 1.115 37 V CA -0.515 61.766 62.300 -0.031 0.000 0.998 37 V CB 1.170 32.986 31.823 -0.011 0.000 1.042 37 V HN 1.146 nan 8.190 nan 0.000 0.433 38 A N 1.184 123.954 122.820 -0.082 0.000 2.566 38 A HA 0.603 4.924 4.320 0.001 0.000 0.290 38 A C 0.171 177.717 177.584 -0.064 0.000 1.071 38 A CA 0.048 52.028 52.037 -0.095 0.000 0.658 38 A CB 1.048 20.056 19.000 0.014 0.000 1.285 38 A HN 0.780 nan 8.150 nan 0.000 0.427 39 D N 0.400 120.758 120.400 -0.070 0.000 2.133 39 D HA -0.125 4.516 4.640 0.001 0.000 0.195 39 D C 0.082 176.372 176.300 -0.016 0.000 0.997 39 D CA 1.693 55.666 54.000 -0.044 0.000 0.840 39 D CB 0.254 41.020 40.800 -0.058 0.000 0.947 39 D HN 0.421 nan 8.370 nan 0.000 0.452 40 N N -0.194 118.515 118.700 0.014 0.000 2.804 40 N HA 0.100 4.841 4.740 0.001 0.000 0.251 40 N C -2.126 173.372 175.510 -0.019 0.000 1.250 40 N CA -1.619 51.439 53.050 0.013 0.000 0.820 40 N CB 1.657 40.168 38.487 0.039 0.000 1.156 40 N HN -0.143 nan 8.380 nan 0.000 0.512 41 P HA -0.007 nan 4.420 nan 0.000 0.220 41 P C 1.311 178.530 177.300 -0.136 0.000 1.148 41 P CA 0.683 63.719 63.100 -0.106 0.000 0.803 41 P CB 0.168 31.825 31.700 -0.070 0.000 0.782 42 G N 0.393 109.142 108.800 -0.086 0.000 2.479 42 G HA2 -0.227 3.733 3.960 0.001 0.000 0.220 42 G HA3 -0.227 3.733 3.960 0.001 0.000 0.220 42 G C 1.390 176.227 174.900 -0.105 0.000 1.115 42 G CA 0.453 45.506 45.100 -0.079 0.000 0.757 42 G HN 0.253 nan 8.290 nan 0.000 0.560 43 N N 0.091 118.712 118.700 -0.131 0.000 2.353 43 N HA 0.115 4.855 4.740 0.001 0.000 0.185 43 N C 0.738 175.958 175.510 -0.483 0.000 1.098 43 N CA -0.198 52.767 53.050 -0.141 0.000 0.872 43 N CB 0.314 38.839 38.487 0.062 0.000 0.970 43 N HN 0.290 nan 8.380 nan 0.000 0.467 44 I N 1.794 121.910 120.570 -0.756 0.000 2.821 44 I HA -0.115 4.056 4.170 0.001 0.000 0.294 44 I C 0.792 176.556 176.117 -0.589 0.000 1.210 44 I CA 0.620 61.191 61.300 -1.215 0.000 1.430 44 I CB 0.145 37.753 38.000 -0.652 0.000 1.356 44 I HN 0.093 nan 8.210 nan 0.000 0.563 45 T N 4.076 118.372 114.554 -0.431 0.000 2.883 45 T HA 0.448 4.799 4.350 0.001 0.000 0.296 45 T C -0.487 174.350 174.700 0.228 0.000 1.117 45 T CA -1.062 61.045 62.100 0.013 0.000 1.006 45 T CB 1.382 70.321 68.868 0.118 0.000 1.191 45 T HN 0.329 nan 8.240 nan 0.000 0.508 46 L N 2.261 123.598 121.223 0.189 0.000 2.601 46 L HA 0.409 4.750 4.340 0.001 0.000 0.277 46 L C -0.172 176.865 176.870 0.278 0.000 1.219 46 L CA 1.166 56.139 54.840 0.220 0.000 0.915 46 L CB -0.158 41.980 42.059 0.132 0.000 1.160 46 L HN 0.862 nan 8.230 nan 0.000 0.494 47 S N 6.177 122.065 115.700 0.312 0.000 2.542 47 S HA 0.660 5.131 4.470 0.001 0.000 0.293 47 S C -2.669 171.996 174.600 0.108 0.000 1.089 47 S CA -0.990 57.358 58.200 0.246 0.000 0.961 47 S CB 2.008 65.397 63.200 0.314 0.000 1.062 47 S HN 0.562 nan 8.310 nan 0.000 0.483 48 P HA 0.500 nan 4.420 nan 0.000 0.281 48 P C -1.290 175.973 177.300 -0.061 0.000 1.249 48 P CA -0.648 62.450 63.100 -0.005 0.000 0.810 48 P CB 0.599 32.280 31.700 -0.031 0.000 1.008 49 L N 0.842 122.034 121.223 -0.052 0.000 2.333 49 L HA 0.896 5.237 4.340 0.001 0.000 0.263 49 L C -1.316 175.523 176.870 -0.051 0.000 1.014 49 L CA -1.120 53.690 54.840 -0.050 0.000 0.820 49 L CB 1.619 43.637 42.059 -0.069 0.000 1.352 49 L HN 0.162 nan 8.230 nan 0.000 0.421 50 L N 0.571 121.761 121.223 -0.056 0.000 2.445 50 L HA 1.030 5.371 4.340 0.001 0.000 0.262 50 L C -0.215 176.500 176.870 -0.259 0.000 0.974 50 L CA 0.478 55.217 54.840 -0.168 0.000 0.822 50 L CB 1.960 43.938 42.059 -0.134 0.000 1.339 50 L HN 1.079 nan 8.230 nan 0.000 0.409 51 G N 3.521 111.876 108.800 -0.741 0.000 2.619 51 G HA2 0.703 4.664 3.960 0.001 0.000 0.305 51 G HA3 0.703 4.664 3.960 0.001 0.000 0.305 51 G C -1.889 172.391 174.900 -1.034 0.000 1.330 51 G CA -0.532 44.076 45.100 -0.821 0.000 0.789 51 G HN 0.576 nan 8.290 nan 0.000 0.487 52 I N 0.295 120.607 120.570 -0.429 0.000 2.692 52 I HA 0.370 4.540 4.170 0.001 0.000 0.293 52 I C -0.554 175.725 176.117 0.271 0.000 1.200 52 I CA -0.829 60.410 61.300 -0.101 0.000 1.036 52 I CB 2.452 40.394 38.000 -0.097 0.000 1.258 52 I HN 0.769 nan 8.210 nan 0.000 0.421 53 Q N 4.346 124.360 119.800 0.356 0.000 2.297 53 Q HA 0.544 4.884 4.340 0.001 0.000 0.268 53 Q C -1.004 175.064 176.000 0.113 0.000 1.045 53 Q CA -0.925 55.069 55.803 0.317 0.000 0.861 53 Q CB 1.956 30.873 28.738 0.300 0.000 1.344 53 Q HN 0.528 nan 8.270 nan 0.000 0.452 54 H N 0.758 119.912 119.070 0.139 0.000 2.690 54 H HA 0.124 4.680 4.556 0.001 0.000 0.365 54 H C 0.033 175.403 175.328 0.070 0.000 1.142 54 H CA 0.156 56.253 56.048 0.083 0.000 1.417 54 H CB 1.363 31.160 29.762 0.057 0.000 1.446 54 H HN 0.666 nan 8.280 nan 0.000 0.599 55 K N 1.359 121.855 120.400 0.160 0.000 2.367 55 K HA -0.024 4.297 4.320 0.001 0.000 0.198 55 K C 2.084 178.733 176.600 0.081 0.000 1.132 55 K CA -0.055 56.290 56.287 0.097 0.000 0.941 55 K CB 0.401 32.940 32.500 0.065 0.000 1.052 55 K HN 0.226 nan 8.250 nan 0.000 0.507 56 R N 2.262 122.814 120.500 0.088 0.000 2.066 56 R HA 0.034 4.374 4.340 0.001 0.000 0.232 56 R C 0.397 176.727 176.300 0.049 0.000 1.131 56 R CA 1.317 57.453 56.100 0.061 0.000 0.955 56 R CB -0.763 29.572 30.300 0.059 0.000 0.851 56 R HN 0.097 nan 8.270 nan 0.000 0.432 57 A N 0.157 123.007 122.820 0.050 0.000 2.540 57 A HA 0.107 4.427 4.320 0.001 0.000 0.239 57 A C 1.014 178.615 177.584 0.029 0.000 1.061 57 A CA 0.595 52.648 52.037 0.026 0.000 0.758 57 A CB 0.244 19.243 19.000 -0.002 0.000 0.991 57 A HN 0.560 nan 8.150 nan 0.000 0.502 58 S N 0.972 116.686 115.700 0.024 0.000 2.453 58 S HA -0.059 4.411 4.470 0.001 0.000 0.231 58 S C 0.695 175.308 174.600 0.021 0.000 1.005 58 S CA 1.234 59.452 58.200 0.030 0.000 0.949 58 S CB -0.045 63.177 63.200 0.037 0.000 0.774 58 S HN 0.761 nan 8.310 nan 0.000 0.510 59 Q N 1.345 121.139 119.800 -0.010 0.000 2.965 59 Q HA 0.277 4.617 4.340 0.001 0.000 0.288 59 Q C -2.809 173.117 176.000 -0.123 0.000 0.974 59 Q CA -1.735 54.016 55.803 -0.087 0.000 0.849 59 Q CB 1.503 30.176 28.738 -0.109 0.000 1.280 59 Q HN 0.286 nan 8.270 nan 0.000 0.441 60 P HA 0.030 nan 4.420 nan 0.000 0.277 60 P C 0.044 177.387 177.300 0.072 0.000 1.240 60 P CA -0.048 63.073 63.100 0.034 0.000 0.798 60 P CB 1.221 32.999 31.700 0.130 0.000 0.979 61 T N 0.064 114.650 114.554 0.054 0.000 2.882 61 T HA 0.638 4.988 4.350 0.001 0.000 0.287 61 T C -0.067 174.807 174.700 0.291 0.000 1.014 61 T CA -0.249 61.882 62.100 0.051 0.000 1.049 61 T CB 0.058 68.898 68.868 -0.046 0.000 1.001 61 T HN 0.467 nan 8.240 nan 0.000 0.525 62 F N -1.930 118.093 119.950 0.121 0.000 2.779 62 F HA 0.862 5.390 4.527 0.001 0.000 0.316 62 F C -0.466 175.421 175.800 0.145 0.000 1.164 62 F CA -1.104 56.998 58.000 0.170 0.000 0.924 62 F CB 1.121 40.238 39.000 0.194 0.000 1.348 62 F HN 0.977 nan 8.300 nan 0.000 0.467 63 G N 0.114 109.128 108.800 0.357 0.000 2.692 63 G HA2 0.728 4.688 3.960 0.001 0.000 0.291 63 G HA3 0.728 4.688 3.960 0.001 0.000 0.291 63 G C -2.262 172.873 174.900 0.392 0.000 1.423 63 G CA -0.749 44.477 45.100 0.211 0.000 0.843 63 G HN 1.335 nan 8.290 nan 0.000 0.486 64 F N -1.640 118.455 119.950 0.242 0.000 2.668 64 F HA 0.830 5.357 4.527 0.001 0.000 0.309 64 F C -0.667 175.203 175.800 0.116 0.000 1.117 64 F CA -1.255 56.815 58.000 0.116 0.000 0.951 64 F CB 1.461 40.566 39.000 0.175 0.000 1.323 64 F HN 0.459 nan 8.300 nan 0.000 0.451 65 T N 2.117 116.815 114.554 0.241 0.000 2.797 65 T HA 0.632 4.983 4.350 0.001 0.000 0.279 65 T C -0.916 173.835 174.700 0.084 0.000 0.991 65 T CA -0.628 61.538 62.100 0.110 0.000 0.979 65 T CB 1.653 70.534 68.868 0.022 0.000 0.943 65 T HN 0.580 nan 8.240 nan 0.000 0.444 66 V N 4.202 124.061 119.914 -0.092 0.000 2.370 66 V HA 0.264 4.384 4.120 0.001 0.000 0.283 66 V C 0.188 175.916 176.094 -0.610 0.000 1.023 66 V CA -0.922 61.099 62.300 -0.465 0.000 0.857 66 V CB 0.975 32.181 31.823 -1.028 0.000 0.985 66 V HN 0.851 nan 8.190 nan 0.000 0.443 67 H N 5.073 123.854 119.070 -0.483 0.000 2.872 67 H HA 0.180 4.737 4.556 0.001 0.000 0.273 67 H C -0.814 174.304 175.328 -0.349 0.000 1.205 67 H CA -0.829 55.015 56.048 -0.340 0.000 1.342 67 H CB 0.262 29.925 29.762 -0.164 0.000 1.469 67 H HN 0.689 nan 8.280 nan 0.000 0.487 68 W N 5.274 126.410 121.300 -0.273 0.000 2.322 68 W HA 0.015 4.675 4.660 0.001 0.000 0.328 68 W C 1.082 177.376 176.519 -0.375 0.000 1.395 68 W CA -0.643 56.476 57.345 -0.377 0.000 1.267 68 W CB 0.351 29.400 29.460 -0.686 0.000 1.259 68 W HN 0.571 nan 8.180 nan 0.000 0.560 69 N N 2.032 120.822 118.700 0.150 0.000 2.398 69 N HA -0.006 4.735 4.740 0.001 0.000 0.188 69 N C 0.700 176.331 175.510 0.201 0.000 1.122 69 N CA 0.479 53.652 53.050 0.204 0.000 0.866 69 N CB -0.148 38.518 38.487 0.298 0.000 0.970 69 N HN 0.489 nan 8.380 nan 0.000 0.462 70 F N -1.759 118.279 119.950 0.146 0.000 2.688 70 F HA 0.511 5.038 4.527 0.001 0.000 0.310 70 F C 0.474 176.298 175.800 0.040 0.000 1.098 70 F CA -0.782 57.268 58.000 0.083 0.000 1.228 70 F CB -0.163 38.881 39.000 0.074 0.000 1.042 70 F HN -0.146 nan 8.300 nan 0.000 0.557 71 S N -0.792 114.728 115.700 -0.300 0.000 2.688 71 S HA 0.386 4.857 4.470 0.001 0.000 0.275 71 S C -0.119 174.374 174.600 -0.179 0.000 1.175 71 S CA -0.775 57.297 58.200 -0.214 0.000 0.818 71 S CB 1.454 64.466 63.200 -0.314 0.000 1.157 71 S HN 0.219 nan 8.310 nan 0.000 0.482 72 E N 0.605 120.730 120.200 -0.125 0.000 2.463 72 E HA 0.235 4.585 4.350 0.001 0.000 0.193 72 E C -0.160 176.385 176.600 -0.091 0.000 1.041 72 E CA -0.102 56.236 56.400 -0.104 0.000 0.879 72 E CB 0.504 30.165 29.700 -0.065 0.000 0.997 72 E HN 0.481 nan 8.360 nan 0.000 0.478 73 S N 0.728 116.379 115.700 -0.081 0.000 2.614 73 S HA 0.291 4.762 4.470 0.001 0.000 0.265 73 S C 0.177 174.860 174.600 0.139 0.000 1.303 73 S CA -0.128 58.077 58.200 0.008 0.000 1.000 73 S CB 1.466 64.635 63.200 -0.052 0.000 0.935 73 S HN -0.016 nan 8.310 nan 0.000 0.551 74 T N 1.834 116.472 114.554 0.139 0.000 2.916 74 T HA 0.526 4.877 4.350 0.001 0.000 0.298 74 T C -0.743 174.047 174.700 0.149 0.000 1.031 74 T CA -0.581 61.563 62.100 0.074 0.000 0.993 74 T CB 1.623 70.482 68.868 -0.014 0.000 1.045 74 T HN 0.441 nan 8.240 nan 0.000 0.454 75 S N 1.454 117.229 115.700 0.124 0.000 2.568 75 S HA 0.836 5.307 4.470 0.001 0.000 0.302 75 S C -0.272 174.339 174.600 0.018 0.000 1.082 75 S CA -0.829 57.440 58.200 0.116 0.000 1.009 75 S CB 1.605 64.963 63.200 0.263 0.000 1.069 75 S HN 0.751 nan 8.310 nan 0.000 0.500 76 V N -0.098 119.786 119.914 -0.050 0.000 2.823 76 V HA 0.808 4.928 4.120 0.001 0.000 0.312 76 V C -1.455 174.509 176.094 -0.217 0.000 1.072 76 V CA -0.871 61.395 62.300 -0.056 0.000 0.937 76 V CB 1.176 32.971 31.823 -0.046 0.000 1.013 76 V HN 0.754 nan 8.190 nan 0.000 0.430 77 F N 2.135 121.859 119.950 -0.376 0.000 2.551 77 F HA 0.843 5.370 4.527 0.001 0.000 0.316 77 F C -0.138 175.427 175.800 -0.391 0.000 1.089 77 F CA -0.909 56.859 58.000 -0.387 0.000 0.915 77 F CB 2.385 40.895 39.000 -0.818 0.000 1.186 77 F HN 0.583 nan 8.300 nan 0.000 0.456 78 V N 1.934 121.783 119.914 -0.107 0.000 2.841 78 V HA 0.980 5.101 4.120 0.001 0.000 0.310 78 V C -0.579 175.299 176.094 -0.360 0.000 1.090 78 V CA 0.026 62.167 62.300 -0.265 0.000 0.930 78 V CB 1.765 33.486 31.823 -0.170 0.000 1.014 78 V HN 0.977 nan 8.190 nan 0.000 0.425 79 G N 4.019 112.358 108.800 -0.768 0.000 2.428 79 G HA2 0.485 4.445 3.960 0.001 0.000 0.305 79 G HA3 0.485 4.445 3.960 0.001 0.000 0.305 79 G C -1.812 172.685 174.900 -0.671 0.000 1.260 79 G CA -0.311 44.443 45.100 -0.578 0.000 0.853 79 G HN 0.818 nan 8.290 nan 0.000 0.480 80 Q N -1.206 118.460 119.800 -0.223 0.000 2.359 80 Q HA 0.529 4.870 4.340 0.001 0.000 0.274 80 Q C -1.299 174.686 176.000 -0.026 0.000 1.074 80 Q CA -0.738 54.956 55.803 -0.182 0.000 0.810 80 Q CB 2.543 31.028 28.738 -0.421 0.000 1.342 80 Q HN 0.816 nan 8.270 nan 0.000 0.427 81 c N 4.758 123.358 118.600 -0.001 0.000 2.347 81 c HA 0.674 5.244 4.570 0.001 0.000 0.353 81 c C -1.040 172.923 174.090 -0.211 0.000 1.273 81 c CA -0.322 56.008 56.329 0.001 0.000 1.861 81 c CB -0.972 41.542 42.510 0.006 0.000 2.420 81 c HN 0.712 nan 8.230 nan 0.000 0.542 82 F N 4.041 124.081 119.950 0.149 0.000 2.492 82 F HA 0.651 5.178 4.527 0.001 0.000 0.327 82 F C 0.230 176.101 175.800 0.119 0.000 1.079 82 F CA -0.516 57.555 58.000 0.119 0.000 0.967 82 F CB 1.801 40.866 39.000 0.108 0.000 1.169 82 F HN 0.397 nan 8.300 nan 0.000 0.472 83 V N 3.379 123.464 119.914 0.284 0.000 2.525 83 V HA 0.436 4.556 4.120 0.001 0.000 0.299 83 V C -1.103 175.089 176.094 0.164 0.000 1.034 83 V CA -0.586 61.829 62.300 0.193 0.000 0.863 83 V CB 1.261 33.165 31.823 0.135 0.000 0.999 83 V HN 0.820 nan 8.190 nan 0.000 0.423 84 D N 5.375 125.856 120.400 0.134 0.000 2.433 84 D HA 0.258 4.898 4.640 0.001 0.000 0.255 84 D C 1.055 177.400 176.300 0.074 0.000 1.226 84 D CA -0.387 53.670 54.000 0.096 0.000 1.015 84 D CB 0.664 41.509 40.800 0.075 0.000 1.091 84 D HN 0.480 nan 8.370 nan 0.000 0.527 85 R N -0.614 119.920 120.500 0.056 0.000 2.127 85 R HA -0.117 4.223 4.340 0.001 0.000 0.238 85 R C 1.933 178.257 176.300 0.040 0.000 1.134 85 R CA 1.615 57.742 56.100 0.045 0.000 0.975 85 R CB -0.474 29.847 30.300 0.035 0.000 0.865 85 R HN 0.662 nan 8.270 nan 0.000 0.447 86 S N -0.969 114.756 115.700 0.041 0.000 2.561 86 S HA 0.080 4.551 4.470 0.001 0.000 0.225 86 S C 1.404 176.026 174.600 0.038 0.000 0.977 86 S CA 0.497 58.718 58.200 0.035 0.000 0.926 86 S CB 0.587 63.807 63.200 0.033 0.000 0.769 86 S HN 0.517 nan 8.310 nan 0.000 0.533 87 G N 1.136 109.966 108.800 0.049 0.000 2.157 87 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 87 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 87 G C -0.092 174.844 174.900 0.061 0.000 0.979 87 G CA 0.185 45.315 45.100 0.050 0.000 0.650 87 G HN 0.727 nan 8.290 nan 0.000 0.529 88 K N 1.101 121.544 120.400 0.072 0.000 2.339 88 K HA 0.409 4.730 4.320 0.001 0.000 0.286 88 K C 0.052 176.735 176.600 0.137 0.000 1.050 88 K CA -0.229 56.110 56.287 0.087 0.000 0.956 88 K CB 0.305 32.854 32.500 0.082 0.000 0.990 88 K HN 0.405 nan 8.250 nan 0.000 0.475 89 E N 2.325 122.625 120.200 0.167 0.000 2.249 89 E HA 0.280 4.631 4.350 0.001 0.000 0.280 89 E C -1.130 175.681 176.600 0.352 0.000 1.016 89 E CA -0.811 55.749 56.400 0.268 0.000 0.830 89 E CB 1.965 31.860 29.700 0.325 0.000 1.081 89 E HN 0.224 nan 8.360 nan 0.000 0.395 90 V N 4.096 124.230 119.914 0.366 0.000 2.638 90 V HA 0.261 4.382 4.120 0.001 0.000 0.306 90 V C -0.645 175.674 176.094 0.375 0.000 1.052 90 V CA -0.823 61.706 62.300 0.382 0.000 0.885 90 V CB 1.427 33.437 31.823 0.312 0.000 0.999 90 V HN 0.539 nan 8.190 nan 0.000 0.424 91 L N 5.070 126.488 121.223 0.324 0.000 2.261 91 L HA 0.519 4.860 4.340 0.001 0.000 0.289 91 L C 0.112 177.258 176.870 0.461 0.000 1.059 91 L CA -0.574 54.456 54.840 0.316 0.000 0.816 91 L CB 0.626 42.721 42.059 0.060 0.000 1.191 91 L HN 0.431 nan 8.230 nan 0.000 0.431 92 K N 3.473 124.145 120.400 0.453 0.000 2.267 92 K HA 0.372 4.692 4.320 0.001 0.000 0.282 92 K C 0.136 176.926 176.600 0.316 0.000 1.078 92 K CA -0.168 56.351 56.287 0.386 0.000 0.903 92 K CB 1.444 34.191 32.500 0.412 0.000 1.111 92 K HN 0.700 nan 8.250 nan 0.000 0.475 93 T N 0.021 114.789 114.554 0.357 0.000 2.916 93 T HA 0.620 4.970 4.350 0.001 0.000 0.292 93 T C -0.382 174.459 174.700 0.235 0.000 1.055 93 T CA -0.935 61.357 62.100 0.319 0.000 1.009 93 T CB 2.116 71.347 68.868 0.606 0.000 1.118 93 T HN 0.298 nan 8.240 nan 0.000 0.497 94 K N 1.192 121.659 120.400 0.112 0.000 2.385 94 K HA 0.675 4.996 4.320 0.001 0.000 0.248 94 K C -0.971 175.600 176.600 -0.048 0.000 0.955 94 K CA -0.926 55.331 56.287 -0.049 0.000 0.816 94 K CB 2.046 34.475 32.500 -0.118 0.000 1.250 94 K HN 0.808 nan 8.250 nan 0.000 0.434 95 W N 2.440 123.611 121.300 -0.215 0.000 3.031 95 W HA 0.627 5.288 4.660 0.001 0.000 0.337 95 W C -1.846 174.498 176.519 -0.292 0.000 1.187 95 W CA -1.071 56.001 57.345 -0.455 0.000 1.166 95 W CB 0.516 29.375 29.460 -1.003 0.000 1.437 95 W HN 0.290 nan 8.180 nan 0.000 0.551 96 L N 1.997 123.302 121.223 0.138 0.000 2.385 96 L HA 0.365 4.706 4.340 0.001 0.000 0.273 96 L C -0.167 176.843 176.870 0.234 0.000 0.990 96 L CA -0.717 54.230 54.840 0.179 0.000 0.821 96 L CB 2.304 44.382 42.059 0.032 0.000 1.279 96 L HN 0.507 nan 8.230 nan 0.000 0.412 97 Q N 3.056 123.041 119.800 0.309 0.000 2.333 97 Q HA 0.426 4.766 4.340 0.001 0.000 0.265 97 Q C -0.872 175.178 176.000 0.084 0.000 0.989 97 Q CA -0.916 54.970 55.803 0.138 0.000 0.842 97 Q CB 1.925 30.691 28.738 0.047 0.000 1.262 97 Q HN 0.444 nan 8.270 nan 0.000 0.451 98 R N 4.303 124.835 120.500 0.053 0.000 2.229 98 R HA 0.420 4.761 4.340 0.001 0.000 0.328 98 R C -1.304 174.993 176.300 -0.006 0.000 1.009 98 R CA -0.197 55.912 56.100 0.016 0.000 0.864 98 R CB 0.477 30.784 30.300 0.011 0.000 1.085 98 R HN 0.604 nan 8.270 nan 0.000 0.453 99 L N 3.145 124.347 121.223 -0.034 0.000 2.379 99 L HA 0.601 4.942 4.340 0.001 0.000 0.269 99 L C 0.281 177.118 176.870 -0.056 0.000 1.084 99 L CA -1.229 53.577 54.840 -0.057 0.000 0.802 99 L CB 1.616 43.628 42.059 -0.078 0.000 1.175 99 L HN 0.736 nan 8.230 nan 0.000 0.448 100 A N 2.438 125.224 122.820 -0.056 0.000 2.320 100 A HA 0.583 4.903 4.320 0.001 0.000 0.287 100 A C -0.287 177.263 177.584 -0.056 0.000 1.181 100 A CA -0.445 51.563 52.037 -0.049 0.000 0.831 100 A CB 0.533 19.507 19.000 -0.043 0.000 1.102 100 A HN 0.548 nan 8.150 nan 0.000 0.513 101 V N 0.186 120.067 119.914 -0.054 0.000 2.769 101 V HA 0.534 4.654 4.120 0.001 0.000 0.312 101 V C -0.041 176.033 176.094 -0.033 0.000 1.061 101 V CA -0.673 61.593 62.300 -0.056 0.000 0.931 101 V CB 1.948 33.722 31.823 -0.081 0.000 1.010 101 V HN 0.725 nan 8.190 nan 0.000 0.433 102 D N 0.742 121.126 120.400 -0.026 0.000 2.249 102 D HA 0.071 4.711 4.640 0.001 0.000 0.205 102 D C 0.153 176.449 176.300 -0.006 0.000 0.962 102 D CA 1.209 55.201 54.000 -0.013 0.000 0.860 102 D CB 0.397 41.191 40.800 -0.009 0.000 0.955 102 D HN 0.791 nan 8.370 nan 0.000 0.505 103 D N 0.434 120.831 120.400 -0.004 0.000 2.303 103 D HA 0.109 4.749 4.640 0.001 0.000 0.236 103 D C 1.113 177.421 176.300 0.014 0.000 1.068 103 D CA -0.504 53.502 54.000 0.010 0.000 0.830 103 D CB 1.683 42.494 40.800 0.018 0.000 1.109 103 D HN -0.076 nan 8.370 nan 0.000 0.496 104 I N 3.063 123.645 120.570 0.020 0.000 2.423 104 I HA -0.283 3.888 4.170 0.001 0.000 0.254 104 I C 1.909 178.060 176.117 0.056 0.000 1.151 104 I CA 1.288 62.605 61.300 0.029 0.000 1.421 104 I CB 0.183 38.198 38.000 0.025 0.000 1.079 104 I HN 0.397 nan 8.210 nan 0.000 0.431 105 S N -0.594 115.146 115.700 0.068 0.000 2.500 105 S HA -0.148 4.322 4.470 0.001 0.000 0.239 105 S C 1.244 175.961 174.600 0.195 0.000 0.989 105 S CA 1.127 59.395 58.200 0.114 0.000 0.951 105 S CB -0.352 62.904 63.200 0.093 0.000 0.759 105 S HN 0.466 nan 8.310 nan 0.000 0.523 106 D N 0.987 121.450 120.400 0.106 0.000 2.342 106 D HA 0.164 4.804 4.640 0.001 0.000 0.221 106 D C 0.930 177.153 176.300 -0.129 0.000 1.101 106 D CA 0.137 54.143 54.000 0.009 0.000 0.837 106 D CB -0.038 40.721 40.800 -0.069 0.000 0.938 106 D HN 0.484 nan 8.370 nan 0.000 0.508 107 D N 0.669 121.078 120.400 0.015 0.000 2.149 107 D HA -0.181 4.459 4.640 0.001 0.000 0.198 107 D C 2.083 178.366 176.300 -0.030 0.000 0.990 107 D CA 1.005 54.998 54.000 -0.011 0.000 0.839 107 D CB -0.054 40.776 40.800 0.049 0.000 0.948 107 D HN 0.358 nan 8.370 nan 0.000 0.460 108 W N 1.806 123.105 121.300 -0.002 0.000 2.341 108 W HA -0.181 4.480 4.660 0.001 0.000 0.283 108 W C 1.581 178.099 176.519 -0.001 0.000 1.215 108 W CA 0.923 58.267 57.345 -0.003 0.000 1.211 108 W CB -1.165 28.292 29.460 -0.004 0.000 1.131 108 W HN 0.209 nan 8.180 nan 0.000 0.552 109 I N -0.551 119.426 120.570 -0.988 0.000 3.419 109 I HA 0.338 4.509 4.170 0.001 0.000 0.286 109 I C 1.992 177.859 176.117 -0.417 0.000 1.268 109 I CA 1.124 61.817 61.300 -1.012 0.000 1.414 109 I CB -0.573 36.726 38.000 -1.168 0.000 1.074 109 I HN -0.105 nan 8.210 nan 0.000 0.457 110 A N 0.615 123.275 122.820 -0.266 0.000 2.275 110 A HA 0.323 4.643 4.320 0.001 0.000 0.212 110 A C 0.698 178.236 177.584 -0.078 0.000 1.201 110 A CA 0.206 52.149 52.037 -0.157 0.000 0.843 110 A CB -0.337 18.588 19.000 -0.125 0.000 0.873 110 A HN 0.403 nan 8.150 nan 0.000 0.492 111 T N 0.994 115.517 114.554 -0.052 0.000 2.847 111 T HA 0.427 4.777 4.350 0.001 0.000 0.291 111 T C -0.293 174.415 174.700 0.014 0.000 0.998 111 T CA -0.496 61.602 62.100 -0.004 0.000 0.967 111 T CB 1.188 70.057 68.868 0.002 0.000 0.954 111 T HN 0.376 nan 8.240 nan 0.000 0.441 112 R N 1.397 121.937 120.500 0.067 0.000 2.500 112 R HA 0.763 5.104 4.340 0.001 0.000 0.277 112 R C -0.665 175.677 176.300 0.069 0.000 1.026 112 R CA -0.791 55.373 56.100 0.106 0.000 1.058 112 R CB 1.680 32.124 30.300 0.239 0.000 1.078 112 R HN 0.373 nan 8.270 nan 0.000 0.509 113 V N 1.185 120.998 119.914 -0.168 0.000 2.823 113 V HA 0.894 5.014 4.120 0.001 0.000 0.312 113 V C -0.335 175.120 176.094 -1.065 0.000 1.072 113 V CA -0.078 61.916 62.300 -0.509 0.000 0.937 113 V CB 1.846 33.489 31.823 -0.302 0.000 1.013 113 V HN 0.958 nan 8.190 nan 0.000 0.430 114 G N 4.460 112.153 108.800 -1.845 0.000 2.570 114 G HA2 0.476 4.436 3.960 0.001 0.000 0.310 114 G HA3 0.476 4.436 3.960 0.001 0.000 0.310 114 G C -1.552 172.558 174.900 -1.317 0.000 1.266 114 G CA -0.323 43.797 45.100 -1.634 0.000 0.825 114 G HN 1.111 nan 8.290 nan 0.000 0.483 115 N N -0.615 117.732 118.700 -0.589 0.000 2.416 115 N HA 0.533 5.274 4.740 0.001 0.000 0.276 115 N C -1.539 174.149 175.510 0.297 0.000 1.261 115 N CA -0.732 52.254 53.050 -0.106 0.000 0.790 115 N CB 2.404 40.860 38.487 -0.052 0.000 1.554 115 N HN 0.578 nan 8.380 nan 0.000 0.481 116 N N -0.555 118.382 118.700 0.396 0.000 2.405 116 N HA 0.299 5.039 4.740 0.001 0.000 0.274 116 N C -2.257 173.420 175.510 0.280 0.000 1.170 116 N CA -0.606 52.642 53.050 0.328 0.000 0.848 116 N CB 1.939 40.651 38.487 0.376 0.000 1.629 116 N HN 0.456 nan 8.380 nan 0.000 0.481 117 D N 1.042 121.520 120.400 0.129 0.000 2.217 117 D HA 0.401 5.042 4.640 0.001 0.000 0.243 117 D C -1.041 175.309 176.300 0.083 0.000 1.054 117 D CA 0.067 54.187 54.000 0.199 0.000 0.838 117 D CB 1.030 41.927 40.800 0.161 0.000 1.162 117 D HN 0.234 nan 8.370 nan 0.000 0.472 118 F N 0.506 120.599 119.950 0.238 0.000 2.480 118 F HA 0.501 5.029 4.527 0.001 0.000 0.329 118 F C 1.049 177.072 175.800 0.371 0.000 1.091 118 F CA -0.692 57.465 58.000 0.263 0.000 0.972 118 F CB 2.023 41.122 39.000 0.165 0.000 1.150 118 F HN 0.106 nan 8.300 nan 0.000 0.467 119 T N -0.926 113.978 114.554 0.583 0.000 2.887 119 T HA 0.532 4.882 4.350 0.001 0.000 0.292 119 T C -0.432 174.481 174.700 0.355 0.000 1.087 119 T CA -1.329 61.074 62.100 0.506 0.000 1.009 119 T CB 1.516 70.540 68.868 0.260 0.000 1.203 119 T HN 0.479 nan 8.240 nan 0.000 0.518 120 R N 1.347 121.814 120.500 -0.054 0.000 2.570 120 R HA 0.140 4.481 4.340 0.001 0.000 0.277 120 R C 0.475 176.680 176.300 -0.159 0.000 1.039 120 R CA -0.247 55.595 56.100 -0.430 0.000 1.065 120 R CB 0.434 30.412 30.300 -0.536 0.000 0.964 120 R HN 0.668 nan 8.270 nan 0.000 0.428 121 Q N 1.862 121.557 119.800 -0.175 0.000 2.364 121 Q HA -0.048 4.292 4.340 0.001 0.000 0.267 121 Q C -0.087 175.889 176.000 -0.039 0.000 0.999 121 Q CA 0.019 55.789 55.803 -0.056 0.000 0.886 121 Q CB 0.633 29.333 28.738 -0.063 0.000 1.243 121 Q HN 0.483 nan 8.270 nan 0.000 0.415 122 H N 0.000 119.032 119.070 -0.063 0.000 2.539 122 H HA 0.000 4.556 4.556 0.001 0.000 0.296 122 H CA 0.000 56.015 56.048 -0.056 0.000 1.023 122 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 122 H HN 0.000 nan 8.280 nan 0.000 0.496