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 1kd1_1_Q DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA KGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 0.000 174.700 174.700 0.001 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 2 D N 1.697 122.100 120.400 0.005 0.000 2.336 2 D HA 0.338 4.978 4.640 -0.000 0.000 0.248 2 D C 0.393 176.713 176.300 0.032 0.000 1.326 2 D CA -0.709 53.301 54.000 0.017 0.000 0.973 2 D CB 0.720 41.527 40.800 0.011 0.000 1.255 2 D HN 0.612 nan 8.370 nan 0.000 0.558 3 L N 2.259 123.520 121.223 0.064 0.000 2.653 3 L HA 0.090 4.430 4.340 -0.000 0.000 0.231 3 L C 2.062 179.031 176.870 0.164 0.000 1.153 3 L CA -0.064 54.850 54.840 0.124 0.000 0.933 3 L CB -0.226 41.960 42.059 0.212 0.000 1.175 3 L HN 0.240 nan 8.230 nan 0.000 0.473 4 S N 0.687 116.438 115.700 0.085 0.000 2.383 4 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 4 S C 2.230 176.869 174.600 0.065 0.000 1.030 4 S CA 1.055 59.289 58.200 0.057 0.000 1.002 4 S CB -0.269 62.946 63.200 0.026 0.000 0.829 4 S HN 0.445 nan 8.310 nan 0.000 0.467 5 A N 1.832 124.690 122.820 0.063 0.000 1.858 5 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 5 A C 2.332 179.967 177.584 0.085 0.000 1.190 5 A CA 1.726 53.796 52.037 0.055 0.000 0.617 5 A CB -0.989 18.033 19.000 0.037 0.000 0.827 5 A HN 0.486 nan 8.150 nan 0.000 0.443 6 Q N 0.111 119.983 119.800 0.120 0.000 2.077 6 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 6 Q C 2.093 178.285 176.000 0.319 0.000 0.989 6 Q CA 1.852 57.759 55.803 0.174 0.000 0.853 6 Q CB -0.224 28.578 28.738 0.107 0.000 0.907 6 Q HN 0.437 nan 8.270 nan 0.000 0.418 7 K N 0.274 120.867 120.400 0.323 0.000 2.074 7 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 7 K C 2.008 178.640 176.600 0.054 0.000 1.048 7 K CA 1.466 57.801 56.287 0.080 0.000 0.926 7 K CB -0.300 32.141 32.500 -0.099 0.000 0.713 7 K HN 0.237 nan 8.250 nan 0.000 0.444 8 R N 0.795 121.330 120.500 0.059 0.000 2.115 8 R HA -0.020 4.320 4.340 -0.000 0.000 0.230 8 R C 2.333 178.665 176.300 0.053 0.000 1.111 8 R CA 0.729 56.851 56.100 0.038 0.000 0.976 8 R CB -0.059 30.258 30.300 0.029 0.000 0.870 8 R HN 0.098 nan 8.270 nan 0.000 0.445 9 L N 0.133 121.403 121.223 0.077 0.000 2.072 9 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 9 L C 2.741 179.663 176.870 0.086 0.000 1.079 9 L CA 1.048 55.931 54.840 0.070 0.000 0.752 9 L CB -0.571 41.526 42.059 0.064 0.000 0.906 9 L HN 0.271 nan 8.230 nan 0.000 0.436 10 A N 0.441 123.345 122.820 0.141 0.000 1.883 10 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 10 A C 2.536 180.182 177.584 0.102 0.000 1.186 10 A CA 2.003 54.140 52.037 0.167 0.000 0.624 10 A CB -0.858 18.342 19.000 0.333 0.000 0.822 10 A HN 0.402 nan 8.150 nan 0.000 0.444 11 A N -0.451 122.410 122.820 0.068 0.000 1.940 11 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 11 A C 1.831 179.436 177.584 0.036 0.000 1.176 11 A CA 2.356 54.415 52.037 0.036 0.000 0.631 11 A CB -0.714 18.293 19.000 0.011 0.000 0.814 11 A HN 0.646 nan 8.150 nan 0.000 0.446 12 D N -1.475 118.949 120.400 0.039 0.000 2.137 12 D HA -0.070 4.570 4.640 -0.000 0.000 0.202 12 D C 1.774 178.094 176.300 0.034 0.000 0.970 12 D CA 1.104 55.123 54.000 0.031 0.000 0.837 12 D CB 0.005 40.822 40.800 0.028 0.000 0.981 12 D HN 0.101 nan 8.370 nan 0.000 0.475 13 V N 0.222 120.162 119.914 0.044 0.000 2.358 13 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 13 V C 2.033 178.153 176.094 0.043 0.000 1.047 13 V CA 1.351 63.676 62.300 0.042 0.000 1.035 13 V CB -0.301 31.551 31.823 0.048 0.000 0.658 13 V HN 0.311 nan 8.190 nan 0.000 0.452 14 L N -0.069 121.186 121.223 0.053 0.000 2.552 14 L HA 0.086 4.426 4.340 -0.000 0.000 0.227 14 L C 1.042 177.934 176.870 0.037 0.000 1.146 14 L CA 1.008 55.879 54.840 0.051 0.000 0.858 14 L CB -0.404 41.695 42.059 0.068 0.000 0.969 14 L HN 0.436 nan 8.230 nan 0.000 0.451 15 D N 1.014 121.433 120.400 0.032 0.000 2.737 15 D HA -0.163 4.477 4.640 -0.000 0.000 0.238 15 D C -0.941 175.372 176.300 0.021 0.000 1.157 15 D CA 0.308 54.322 54.000 0.023 0.000 0.694 15 D CB -0.612 40.200 40.800 0.020 0.000 1.021 15 D HN 0.006 nan 8.370 nan 0.000 0.420 16 V N -0.487 119.440 119.914 0.021 0.000 3.178 16 V HA 0.691 4.811 4.120 -0.000 0.000 0.302 16 V C 1.119 177.220 176.094 0.010 0.000 1.262 16 V CA -0.642 61.668 62.300 0.017 0.000 1.030 16 V CB 2.057 33.893 31.823 0.022 0.000 1.074 16 V HN 0.310 nan 8.190 nan 0.000 0.438 17 G N 0.770 109.573 108.800 0.004 0.000 2.380 17 G HA2 0.206 4.166 3.960 -0.000 0.000 0.242 17 G HA3 0.206 4.166 3.960 -0.000 0.000 0.242 17 G C 0.656 175.549 174.900 -0.012 0.000 1.298 17 G CA -0.091 45.007 45.100 -0.003 0.000 0.878 17 G HN 0.873 nan 8.290 nan 0.000 0.542 18 K N 1.796 122.184 120.400 -0.020 0.000 2.107 18 K HA -0.179 4.141 4.320 -0.000 0.000 0.211 18 K C 1.922 178.485 176.600 -0.061 0.000 1.049 18 K CA 1.615 57.876 56.287 -0.044 0.000 0.927 18 K CB -0.024 32.450 32.500 -0.042 0.000 0.714 18 K HN 0.480 nan 8.250 nan 0.000 0.452 19 N N 0.761 119.437 118.700 -0.040 0.000 2.520 19 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 19 N C 1.256 176.751 175.510 -0.025 0.000 1.068 19 N CA 0.788 53.815 53.050 -0.037 0.000 0.911 19 N CB 0.091 38.565 38.487 -0.022 0.000 0.961 19 N HN 0.286 nan 8.380 nan 0.000 0.446 20 R N 0.511 121.001 120.500 -0.017 0.000 2.290 20 R HA 0.087 4.427 4.340 -0.000 0.000 0.197 20 R C 0.541 176.856 176.300 0.026 0.000 0.913 20 R CA -0.062 56.042 56.100 0.007 0.000 1.040 20 R CB 0.443 30.749 30.300 0.009 0.000 0.992 20 R HN 0.012 nan 8.270 nan 0.000 0.500 21 V N -0.929 118.973 119.914 -0.020 0.000 2.555 21 V HA 0.202 4.322 4.120 -0.000 0.000 0.286 21 V C -0.618 175.444 176.094 -0.053 0.000 1.044 21 V CA -0.905 61.379 62.300 -0.027 0.000 1.026 21 V CB 0.549 32.287 31.823 -0.142 0.000 0.981 21 V HN 0.202 nan 8.190 nan 0.000 0.480 22 W N 6.352 127.596 121.300 -0.093 0.000 2.551 22 W HA 0.772 5.432 4.660 0.000 0.000 0.330 22 W C -1.512 175.127 176.519 0.202 0.000 1.063 22 W CA -1.284 56.045 57.345 -0.027 0.000 1.222 22 W CB 1.741 31.218 29.460 0.029 0.000 1.349 22 W HN 0.522 nan 8.180 nan 0.000 0.536 23 F N 5.351 124.889 119.950 -0.687 0.000 2.507 23 F HA 0.212 4.739 4.527 -0.000 0.000 0.325 23 F C 0.464 175.445 175.800 -1.366 0.000 1.116 23 F CA -1.920 55.661 58.000 -0.697 0.000 0.930 23 F CB 1.104 39.884 39.000 -0.367 0.000 1.146 23 F HN 0.309 nan 8.300 nan 0.000 0.447 24 N N 5.091 123.142 118.700 -1.081 0.000 2.440 24 N HA 0.046 4.786 4.740 -0.000 0.000 0.265 24 N C -1.884 173.363 175.510 -0.439 0.000 1.239 24 N CA -0.936 51.530 53.050 -0.973 0.000 0.909 24 N CB 1.375 39.689 38.487 -0.290 0.000 1.066 24 N HN 0.205 nan 8.380 nan 0.000 0.474 25 P HA -0.070 nan 4.420 nan 0.000 0.222 25 P C 0.133 177.384 177.300 -0.081 0.000 1.147 25 P CA 1.211 64.226 63.100 -0.142 0.000 0.790 25 P CB 0.285 31.947 31.700 -0.063 0.000 0.780 26 E N -0.814 119.350 120.200 -0.060 0.000 2.478 26 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 26 E C 0.845 177.416 176.600 -0.048 0.000 1.045 26 E CA 0.219 56.601 56.400 -0.031 0.000 0.868 26 E CB 0.027 29.730 29.700 0.005 0.000 0.885 26 E HN 0.288 nan 8.360 nan 0.000 0.505 27 R N 0.712 121.160 120.500 -0.085 0.000 2.748 27 R HA 0.183 4.523 4.340 -0.000 0.000 0.395 27 R C 0.887 177.108 176.300 -0.131 0.000 1.128 27 R CA -0.050 55.992 56.100 -0.097 0.000 1.042 27 R CB 0.389 30.629 30.300 -0.100 0.000 1.392 27 R HN 0.141 nan 8.270 nan 0.000 0.582 28 Q N 0.163 119.898 119.800 -0.108 0.000 2.079 28 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 28 Q C 2.097 178.039 176.000 -0.096 0.000 0.974 28 Q CA 1.691 57.431 55.803 -0.105 0.000 0.840 28 Q CB -0.028 28.672 28.738 -0.063 0.000 0.898 28 Q HN 0.489 nan 8.270 nan 0.000 0.430 29 G N 1.615 110.372 108.800 -0.072 0.000 2.446 29 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 29 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 29 G C 1.025 175.881 174.900 -0.072 0.000 1.168 29 G CA 1.211 46.275 45.100 -0.060 0.000 0.771 29 G HN 0.256 nan 8.290 nan 0.000 0.551 30 D N 0.476 120.825 120.400 -0.085 0.000 2.149 30 D HA -0.031 4.609 4.640 -0.000 0.000 0.201 30 D C 2.603 178.827 176.300 -0.127 0.000 0.972 30 D CA 0.483 54.429 54.000 -0.090 0.000 0.835 30 D CB -0.024 40.726 40.800 -0.083 0.000 0.966 30 D HN 0.370 nan 8.370 nan 0.000 0.476 31 I N 1.456 121.915 120.570 -0.185 0.000 2.315 31 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 31 I C 2.605 178.602 176.117 -0.199 0.000 1.117 31 I CA 0.621 61.753 61.300 -0.280 0.000 1.404 31 I CB -0.252 37.447 38.000 -0.503 0.000 1.071 31 I HN -0.107 nan 8.210 nan 0.000 0.419 32 A N 0.752 123.489 122.820 -0.138 0.000 1.917 32 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 32 A C 1.892 179.435 177.584 -0.068 0.000 1.182 32 A CA 2.160 54.147 52.037 -0.083 0.000 0.633 32 A CB -0.602 18.363 19.000 -0.059 0.000 0.819 32 A HN 0.377 nan 8.150 nan 0.000 0.448 33 D N 0.142 120.500 120.400 -0.070 0.000 2.348 33 D HA 0.133 4.773 4.640 -0.000 0.000 0.216 33 D C 0.938 177.205 176.300 -0.055 0.000 0.970 33 D CA 0.920 54.888 54.000 -0.053 0.000 0.889 33 D CB -0.371 40.401 40.800 -0.048 0.000 0.912 33 D HN 0.435 nan 8.370 nan 0.000 0.524 34 A N 1.067 123.841 122.820 -0.077 0.000 2.484 34 A HA 0.117 4.437 4.320 -0.000 0.000 0.268 34 A C 1.048 178.605 177.584 -0.046 0.000 1.114 34 A CA 0.041 52.035 52.037 -0.071 0.000 0.780 34 A CB 0.094 19.029 19.000 -0.109 0.000 1.061 34 A HN 0.008 nan 8.150 nan 0.000 0.505 35 I N 1.701 122.253 120.570 -0.030 0.000 3.718 35 I HA 0.037 4.207 4.170 -0.000 0.000 0.297 35 I C 1.497 177.609 176.117 -0.009 0.000 1.220 35 I CA 1.461 62.751 61.300 -0.017 0.000 1.381 35 I CB -0.656 37.335 38.000 -0.014 0.000 1.238 35 I HN 0.710 nan 8.210 nan 0.000 0.448 36 T N -1.738 112.810 114.554 -0.010 0.000 2.945 36 T HA 0.404 4.754 4.350 -0.000 0.000 0.286 36 T C 1.098 175.797 174.700 -0.000 0.000 1.025 36 T CA -0.505 61.593 62.100 -0.003 0.000 1.039 36 T CB 2.190 71.056 68.868 -0.004 0.000 1.068 36 T HN -0.007 nan 8.240 nan 0.000 0.497 37 R N 0.198 120.701 120.500 0.006 0.000 2.127 37 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 37 R C 2.241 178.546 176.300 0.008 0.000 1.134 37 R CA 1.576 57.682 56.100 0.012 0.000 0.975 37 R CB -0.317 29.991 30.300 0.015 0.000 0.865 37 R HN 0.765 nan 8.270 nan 0.000 0.447 38 E N 0.865 121.067 120.200 0.003 0.000 2.110 38 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 38 E C 1.165 177.763 176.600 -0.004 0.000 0.988 38 E CA 1.501 57.902 56.400 0.002 0.000 0.804 38 E CB -0.110 29.591 29.700 0.000 0.000 0.745 38 E HN 0.191 nan 8.360 nan 0.000 0.458 39 D N -0.588 119.806 120.400 -0.010 0.000 2.182 39 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 39 D C 1.917 178.200 176.300 -0.028 0.000 0.986 39 D CA 1.003 54.990 54.000 -0.022 0.000 0.847 39 D CB -0.145 40.638 40.800 -0.029 0.000 0.942 39 D HN 0.127 nan 8.370 nan 0.000 0.467 40 V N 1.186 121.089 119.914 -0.018 0.000 2.244 40 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 40 V C 2.449 178.545 176.094 0.003 0.000 1.042 40 V CA 1.467 63.760 62.300 -0.013 0.000 1.006 40 V CB -0.375 31.457 31.823 0.015 0.000 0.641 40 V HN 0.133 nan 8.190 nan 0.000 0.446 41 R N 0.024 120.532 120.500 0.013 0.000 2.133 41 R HA -0.277 4.063 4.340 -0.000 0.000 0.247 41 R C 2.306 178.614 176.300 0.014 0.000 1.151 41 R CA 2.055 58.167 56.100 0.019 0.000 0.971 41 R CB -0.468 29.842 30.300 0.016 0.000 0.866 41 R HN 0.651 nan 8.270 nan 0.000 0.447 42 E N 1.094 121.295 120.200 0.002 0.000 2.077 42 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 42 E C 2.004 178.602 176.600 -0.003 0.000 0.989 42 E CA 0.879 57.279 56.400 -0.001 0.000 0.800 42 E CB 0.016 29.711 29.700 -0.009 0.000 0.746 42 E HN 0.298 nan 8.360 nan 0.000 0.452 43 L N 0.200 121.413 121.223 -0.016 0.000 2.201 43 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 43 L C 2.366 179.244 176.870 0.013 0.000 1.105 43 L CA 0.268 55.093 54.840 -0.026 0.000 0.775 43 L CB -0.053 41.957 42.059 -0.083 0.000 0.913 43 L HN 0.110 nan 8.230 nan 0.000 0.440 44 V N -0.317 119.615 119.914 0.029 0.000 2.307 44 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 44 V C 1.948 178.075 176.094 0.055 0.000 1.045 44 V CA 1.797 64.133 62.300 0.062 0.000 1.024 44 V CB -0.404 31.456 31.823 0.062 0.000 0.651 44 V HN 0.445 nan 8.190 nan 0.000 0.449 45 D N -0.102 120.320 120.400 0.036 0.000 2.263 45 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 45 D C 1.863 178.182 176.300 0.032 0.000 0.971 45 D CA 0.920 54.938 54.000 0.030 0.000 0.867 45 D CB -0.081 40.731 40.800 0.020 0.000 0.929 45 D HN 0.567 nan 8.370 nan 0.000 0.492 46 E N -0.371 119.849 120.200 0.034 0.000 2.479 46 E HA 0.194 4.544 4.350 -0.000 0.000 0.193 46 E C 1.174 177.811 176.600 0.061 0.000 1.049 46 E CA 0.108 56.529 56.400 0.035 0.000 0.870 46 E CB 0.358 30.070 29.700 0.022 0.000 0.944 46 E HN 0.208 nan 8.360 nan 0.000 0.492 47 G N 1.197 110.045 108.800 0.080 0.000 2.166 47 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.260 47 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.260 47 G C 1.002 176.033 174.900 0.219 0.000 0.986 47 G CA 0.484 45.660 45.100 0.127 0.000 0.683 47 G HN 0.439 nan 8.290 nan 0.000 0.527 48 A N -0.945 121.969 122.820 0.157 0.000 2.067 48 A HA 0.562 4.882 4.320 -0.000 0.000 0.217 48 A C 1.120 178.807 177.584 0.172 0.000 1.156 48 A CA 1.138 53.255 52.037 0.132 0.000 0.683 48 A CB 0.149 19.146 19.000 -0.005 0.000 0.808 48 A HN 0.751 nan 8.150 nan 0.000 0.455 49 I N 0.077 120.776 120.570 0.214 0.000 2.436 49 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 49 I C -0.710 175.620 176.117 0.355 0.000 1.010 49 I CA -0.358 61.136 61.300 0.323 0.000 1.098 49 I CB 1.788 39.914 38.000 0.210 0.000 1.266 49 I HN 0.308 nan 8.210 nan 0.000 0.434 50 Q N 3.897 123.978 119.800 0.468 0.000 2.605 50 Q HA 0.809 5.149 4.340 -0.000 0.000 0.296 50 Q C -1.195 174.942 176.000 0.227 0.000 1.056 50 Q CA -1.071 54.900 55.803 0.280 0.000 0.778 50 Q CB 2.917 31.764 28.738 0.182 0.000 1.497 50 Q HN 0.718 nan 8.270 nan 0.000 0.443 51 A N 1.223 124.111 122.820 0.114 0.000 2.318 51 A HA 0.557 4.877 4.320 -0.000 0.000 0.317 51 A C -0.863 176.737 177.584 0.027 0.000 1.159 51 A CA -0.527 51.556 52.037 0.078 0.000 0.799 51 A CB 0.939 19.972 19.000 0.055 0.000 1.194 51 A HN 0.547 nan 8.150 nan 0.000 0.479 52 K N 1.294 121.709 120.400 0.025 0.000 2.276 52 K HA 0.213 4.533 4.320 -0.000 0.000 0.259 52 K C -0.521 176.070 176.600 -0.014 0.000 1.001 52 K CA 0.017 56.295 56.287 -0.015 0.000 0.927 52 K CB 0.397 32.898 32.500 0.001 0.000 0.969 52 K HN 0.708 nan 8.250 nan 0.000 0.490 53 D N 2.420 122.804 120.400 -0.028 0.000 2.304 53 D HA 0.056 4.696 4.640 -0.000 0.000 0.250 53 D C -0.448 175.844 176.300 -0.013 0.000 1.107 53 D CA -0.161 53.828 54.000 -0.020 0.000 0.885 53 D CB 1.038 41.822 40.800 -0.027 0.000 1.192 53 D HN 0.381 nan 8.370 nan 0.000 0.436 54 K N 0.838 121.233 120.400 -0.008 0.000 2.249 54 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 54 K C 0.272 176.868 176.600 -0.007 0.000 1.033 54 K CA -0.768 55.516 56.287 -0.006 0.000 0.946 54 K CB 1.443 33.942 32.500 -0.003 0.000 1.005 54 K HN 0.289 nan 8.250 nan 0.000 0.469 55 K N 0.651 121.047 120.400 -0.006 0.000 2.127 55 K HA 0.540 4.860 4.320 -0.000 0.000 0.240 55 K C -0.295 176.302 176.600 -0.004 0.000 1.024 55 K CA -0.910 55.373 56.287 -0.006 0.000 0.918 55 K CB 1.267 33.763 32.500 -0.006 0.000 1.108 55 K HN 0.719 nan 8.250 nan 0.000 0.485 56 G N 0.521 109.319 108.800 -0.004 0.000 2.612 56 G HA2 0.275 4.235 3.960 -0.000 0.000 0.298 56 G HA3 0.275 4.235 3.960 -0.000 0.000 0.298 56 G C -1.481 173.417 174.900 -0.003 0.000 1.336 56 G CA -1.018 44.080 45.100 -0.003 0.000 0.953 56 G HN 0.564 nan 8.290 nan 0.000 0.482 57 N N 0.471 119.170 118.700 -0.002 0.000 2.497 57 N HA 0.326 5.066 4.740 -0.000 0.000 0.271 57 N C 0.301 175.810 175.510 -0.001 0.000 1.142 57 N CA -0.011 53.038 53.050 -0.001 0.000 0.965 57 N CB 1.336 39.822 38.487 -0.001 0.000 1.077 57 N HN 0.304 nan 8.380 nan 0.000 0.462 58 S N 1.619 117.318 115.700 -0.001 0.000 2.516 58 S HA 0.102 4.572 4.470 -0.000 0.000 0.282 58 S C 1.196 175.796 174.600 -0.000 0.000 1.286 58 S CA -0.171 58.028 58.200 -0.001 0.000 1.066 58 S CB 0.530 63.729 63.200 -0.001 0.000 0.884 58 S HN 0.392 nan 8.310 nan 0.000 0.491 59 R N 2.195 122.695 120.500 0.000 0.000 2.466 59 R HA 0.127 4.467 4.340 -0.000 0.000 0.279 59 R C 2.026 178.327 176.300 0.002 0.000 0.976 59 R CA -0.020 56.081 56.100 0.001 0.000 1.081 59 R CB -0.001 30.299 30.300 0.001 0.000 1.215 59 R HN 0.775 nan 8.270 nan 0.000 0.546 60 G N 1.577 110.378 108.800 0.001 0.000 2.459 60 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 60 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 60 G C 1.404 176.306 174.900 0.003 0.000 1.183 60 G CA 0.346 45.447 45.100 0.002 0.000 0.776 60 G HN 0.261 nan 8.290 nan 0.000 0.552 61 R N 0.637 121.138 120.500 0.003 0.000 2.148 61 R HA 0.127 4.467 4.340 -0.000 0.000 0.227 61 R C 2.865 179.169 176.300 0.006 0.000 1.103 61 R CA 0.883 56.986 56.100 0.005 0.000 0.983 61 R CB -0.284 30.018 30.300 0.004 0.000 0.874 61 R HN 0.362 nan 8.270 nan 0.000 0.451 62 A N 1.486 124.309 122.820 0.005 0.000 1.897 62 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 62 A C 2.089 179.676 177.584 0.006 0.000 1.181 62 A CA 0.886 52.926 52.037 0.005 0.000 0.620 62 A CB -0.214 18.789 19.000 0.004 0.000 0.821 62 A HN 0.176 nan 8.150 nan 0.000 0.443 63 R N -0.230 120.273 120.500 0.005 0.000 2.075 63 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 63 R C 2.131 178.435 176.300 0.007 0.000 1.126 63 R CA 1.465 57.568 56.100 0.005 0.000 0.963 63 R CB -0.295 30.007 30.300 0.003 0.000 0.858 63 R HN 0.653 nan 8.270 nan 0.000 0.435 64 E N 0.323 120.528 120.200 0.009 0.000 2.058 64 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 64 E C 2.117 178.727 176.600 0.017 0.000 0.997 64 E CA 1.083 57.491 56.400 0.013 0.000 0.801 64 E CB -0.088 29.619 29.700 0.012 0.000 0.746 64 E HN 0.223 nan 8.360 nan 0.000 0.450 65 R N 1.038 121.548 120.500 0.016 0.000 2.080 65 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 65 R C 2.322 178.632 176.300 0.017 0.000 1.137 65 R CA 1.819 57.931 56.100 0.019 0.000 0.943 65 R CB -0.099 30.210 30.300 0.015 0.000 0.846 65 R HN 0.181 nan 8.270 nan 0.000 0.431 66 Q N 0.134 119.940 119.800 0.011 0.000 2.133 66 Q HA -0.234 4.106 4.340 -0.000 0.000 0.208 66 Q C 2.109 178.111 176.000 0.004 0.000 0.991 66 Q CA 2.244 58.050 55.803 0.006 0.000 0.867 66 Q CB 0.001 28.741 28.738 0.004 0.000 0.911 66 Q HN 0.358 nan 8.270 nan 0.000 0.417 67 K N 0.200 120.604 120.400 0.007 0.000 2.002 67 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 67 K C 2.077 178.680 176.600 0.004 0.000 1.048 67 K CA 0.956 57.245 56.287 0.004 0.000 0.930 67 K CB 0.004 32.510 32.500 0.009 0.000 0.714 67 K HN 0.030 nan 8.250 nan 0.000 0.438 68 K N 0.952 121.368 120.400 0.027 0.000 2.020 68 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 68 K C 2.080 178.689 176.600 0.014 0.000 1.050 68 K CA 1.526 57.846 56.287 0.055 0.000 0.929 68 K CB -0.332 32.223 32.500 0.091 0.000 0.714 68 K HN 0.198 nan 8.250 nan 0.000 0.443 69 R N 0.246 120.755 120.500 0.015 0.000 2.189 69 R HA -0.019 4.321 4.340 -0.000 0.000 0.223 69 R C 2.206 178.489 176.300 -0.027 0.000 1.092 69 R CA 0.880 56.980 56.100 0.000 0.000 0.989 69 R CB -0.192 30.114 30.300 0.010 0.000 0.876 69 R HN 0.199 nan 8.270 nan 0.000 0.457 70 A N 1.200 124.001 122.820 -0.032 0.000 2.021 70 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 70 A C 1.956 179.499 177.584 -0.069 0.000 1.163 70 A CA 0.914 52.929 52.037 -0.038 0.000 0.676 70 A CB -0.006 18.978 19.000 -0.025 0.000 0.818 70 A HN 0.070 nan 8.150 nan 0.000 0.453 71 K N -0.721 119.616 120.400 -0.105 0.000 2.487 71 K HA 0.217 4.537 4.320 -0.000 0.000 0.192 71 K C 0.941 177.353 176.600 -0.313 0.000 1.027 71 K CA 1.118 57.294 56.287 -0.185 0.000 1.054 71 K CB -0.305 32.082 32.500 -0.189 0.000 0.824 71 K HN 0.765 nan 8.250 nan 0.000 0.510 72 G N 0.022 108.688 108.800 -0.223 0.000 2.176 72 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.232 72 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.232 72 G C -0.298 174.526 174.900 -0.127 0.000 0.986 72 G CA 0.217 45.206 45.100 -0.184 0.000 0.643 72 G HN 0.432 nan 8.290 nan 0.000 0.522 73 H N -0.042 119.029 119.070 0.002 0.000 2.523 73 H HA 0.567 5.123 4.556 -0.000 0.000 0.345 73 H C 1.193 176.522 175.328 0.002 0.000 1.261 73 H CA 0.365 56.414 56.048 0.002 0.000 1.343 73 H CB 0.345 30.108 29.762 0.002 0.000 1.650 73 H HN 0.399 nan 8.280 nan 0.000 0.591 74 Q N -0.099 119.793 119.800 0.152 0.000 2.463 74 Q HA -0.196 4.144 4.340 -0.000 0.000 0.299 74 Q C -0.385 175.646 176.000 0.052 0.000 1.353 74 Q CA 0.674 56.521 55.803 0.073 0.000 0.828 74 Q CB -1.037 27.738 28.738 0.062 0.000 1.157 74 Q HN 0.572 nan 8.270 nan 0.000 0.436 75 K N -0.863 119.568 120.400 0.051 0.000 2.788 75 K HA 0.191 4.511 4.320 -0.000 0.000 0.190 75 K C 0.493 177.111 176.600 0.030 0.000 1.143 75 K CA 0.218 56.525 56.287 0.034 0.000 1.099 75 K CB 1.168 33.686 32.500 0.030 0.000 0.767 75 K HN 0.286 nan 8.250 nan 0.000 0.466 76 G N 0.277 109.095 108.800 0.030 0.000 2.634 76 G HA2 0.274 4.234 3.960 -0.000 0.000 0.255 76 G HA3 0.274 4.234 3.960 -0.000 0.000 0.255 76 G C 1.139 176.048 174.900 0.016 0.000 1.205 76 G CA 0.112 45.226 45.100 0.023 0.000 0.884 76 G HN 0.151 nan 8.290 nan 0.000 0.549 77 A N -0.111 122.717 122.820 0.013 0.000 1.997 77 A HA -0.034 4.286 4.320 -0.000 0.000 0.221 77 A C 2.439 180.028 177.584 0.008 0.000 1.172 77 A CA 2.363 54.406 52.037 0.010 0.000 0.645 77 A CB -0.767 18.238 19.000 0.008 0.000 0.813 77 A HN 1.188 nan 8.150 nan 0.000 0.454 78 G N -2.038 106.767 108.800 0.008 0.000 2.848 78 G HA2 0.187 4.147 3.960 -0.000 0.000 0.208 78 G HA3 0.187 4.147 3.960 -0.000 0.000 0.208 78 G C 1.122 176.027 174.900 0.007 0.000 1.152 78 G CA 0.937 46.041 45.100 0.006 0.000 0.789 78 G HN 0.471 nan 8.290 nan 0.000 0.531 79 S N -0.605 115.101 115.700 0.010 0.000 2.559 79 S HA 0.260 4.731 4.470 -0.000 0.000 0.226 79 S C 0.818 175.424 174.600 0.011 0.000 1.000 79 S CA -0.497 57.710 58.200 0.011 0.000 0.948 79 S CB 0.640 63.850 63.200 0.015 0.000 0.870 79 S HN 0.311 nan 8.310 nan 0.000 0.497 80 R N 0.869 121.375 120.500 0.010 0.000 2.368 80 R HA 0.469 4.809 4.340 -0.000 0.000 0.302 80 R C 0.413 176.717 176.300 0.007 0.000 1.002 80 R CA -0.345 55.761 56.100 0.009 0.000 0.929 80 R CB 0.836 31.142 30.300 0.009 0.000 1.073 80 R HN -0.131 nan 8.270 nan 0.000 0.464 81 K N 0.439 120.843 120.400 0.006 0.000 2.436 81 K HA 0.222 4.542 4.320 -0.000 0.000 0.198 81 K C 0.475 177.078 176.600 0.005 0.000 1.174 81 K CA 0.307 56.597 56.287 0.005 0.000 0.951 81 K CB 1.010 33.513 32.500 0.005 0.000 1.040 81 K HN 0.704 nan 8.250 nan 0.000 0.536 82 G N 0.413 109.216 108.800 0.005 0.000 2.462 82 G HA2 0.329 4.289 3.960 -0.000 0.000 0.319 82 G HA3 0.329 4.289 3.960 -0.000 0.000 0.319 82 G C -0.963 173.940 174.900 0.005 0.000 1.171 82 G CA -0.412 44.691 45.100 0.005 0.000 0.920 82 G HN 0.005 nan 8.290 nan 0.000 0.499 83 K N -0.145 120.258 120.400 0.004 0.000 2.319 83 K HA 0.418 4.738 4.320 -0.000 0.000 0.265 83 K C 1.512 178.115 176.600 0.005 0.000 1.000 83 K CA 0.574 56.863 56.287 0.003 0.000 0.943 83 K CB 0.893 33.395 32.500 0.002 0.000 0.950 83 K HN 0.397 nan 8.250 nan 0.000 0.485 84 A N 2.681 125.504 122.820 0.005 0.000 1.903 84 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 84 A C 2.004 179.593 177.584 0.008 0.000 1.191 84 A CA 2.343 54.384 52.037 0.007 0.000 0.638 84 A CB -1.458 17.546 19.000 0.006 0.000 0.823 84 A HN 0.875 nan 8.150 nan 0.000 0.451 85 G N -1.397 107.407 108.800 0.006 0.000 2.559 85 G HA2 0.122 4.082 3.960 -0.000 0.000 0.216 85 G HA3 0.122 4.082 3.960 -0.000 0.000 0.216 85 G C 1.467 176.373 174.900 0.009 0.000 1.126 85 G CA 1.291 46.395 45.100 0.008 0.000 0.778 85 G HN 0.814 nan 8.290 nan 0.000 0.543 86 A N 0.911 123.735 122.820 0.007 0.000 1.878 86 A HA 0.178 4.498 4.320 -0.000 0.000 0.213 86 A C 2.406 179.995 177.584 0.009 0.000 1.192 86 A CA 1.049 53.090 52.037 0.007 0.000 0.619 86 A CB -0.221 18.782 19.000 0.006 0.000 0.837 86 A HN 0.300 nan 8.150 nan 0.000 0.446 87 R N -0.948 119.557 120.500 0.009 0.000 2.092 87 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 87 R C 0.916 177.223 176.300 0.011 0.000 1.119 87 R CA 1.319 57.424 56.100 0.009 0.000 0.970 87 R CB -0.015 30.290 30.300 0.009 0.000 0.864 87 R HN 0.620 nan 8.270 nan 0.000 0.440 88 Q N 0.850 120.658 119.800 0.013 0.000 2.294 88 Q HA 0.112 4.452 4.340 -0.000 0.000 0.264 88 Q C -1.457 174.555 176.000 0.021 0.000 0.992 88 Q CA -0.495 55.318 55.803 0.017 0.000 0.747 88 Q CB 1.304 30.053 28.738 0.018 0.000 1.262 88 Q HN 0.015 nan 8.270 nan 0.000 0.452 89 N N 2.325 121.039 118.700 0.023 0.000 2.416 89 N HA -0.052 4.688 4.740 -0.000 0.000 0.271 89 N C 0.867 176.402 175.510 0.041 0.000 1.245 89 N CA 0.709 53.775 53.050 0.027 0.000 0.940 89 N CB 1.063 39.566 38.487 0.027 0.000 1.175 89 N HN 0.794 nan 8.380 nan 0.000 0.483 90 S N 4.000 119.724 115.700 0.039 0.000 2.402 90 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 90 S C 1.675 176.330 174.600 0.091 0.000 1.030 90 S CA 0.822 59.055 58.200 0.055 0.000 1.003 90 S CB -0.071 63.146 63.200 0.029 0.000 0.813 90 S HN 0.587 nan 8.310 nan 0.000 0.477 91 K N 1.143 121.587 120.400 0.075 0.000 2.057 91 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 91 K C 2.268 178.971 176.600 0.171 0.000 1.050 91 K CA 1.572 57.929 56.287 0.116 0.000 0.935 91 K CB -0.415 32.126 32.500 0.070 0.000 0.715 91 K HN 0.608 nan 8.250 nan 0.000 0.439 92 E N 0.511 120.773 120.200 0.103 0.000 2.118 92 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 92 E C 1.560 178.204 176.600 0.073 0.000 0.992 92 E CA 1.698 58.145 56.400 0.078 0.000 0.804 92 E CB -0.040 29.689 29.700 0.048 0.000 0.741 92 E HN 0.277 nan 8.360 nan 0.000 0.458 93 D N -0.392 120.062 120.400 0.089 0.000 2.144 93 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 93 D C 1.551 177.909 176.300 0.097 0.000 0.978 93 D CA 1.014 55.060 54.000 0.076 0.000 0.833 93 D CB -0.227 40.621 40.800 0.080 0.000 0.961 93 D HN 0.390 nan 8.370 nan 0.000 0.470 94 W N 1.536 122.828 121.300 -0.012 0.000 2.418 94 W HA -0.081 4.579 4.660 -0.000 0.000 0.292 94 W C 1.328 177.837 176.519 -0.016 0.000 1.213 94 W CA 0.988 58.323 57.345 -0.017 0.000 1.283 94 W CB -0.096 29.350 29.460 -0.023 0.000 1.119 94 W HN 0.030 nan 8.180 nan 0.000 0.542 95 E N 0.465 120.599 120.200 -0.110 0.000 2.106 95 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 95 E C 2.379 178.840 176.600 -0.232 0.000 0.984 95 E CA 1.565 57.831 56.400 -0.224 0.000 0.806 95 E CB -0.471 29.222 29.700 -0.010 0.000 0.750 95 E HN 0.068 nan 8.360 nan 0.000 0.458 96 S N 0.678 116.300 115.700 -0.130 0.000 2.343 96 S HA -0.180 4.290 4.470 -0.000 0.000 0.219 96 S C 1.973 176.474 174.600 -0.165 0.000 1.033 96 S CA 1.146 59.282 58.200 -0.107 0.000 1.014 96 S CB -0.020 63.150 63.200 -0.050 0.000 0.915 96 S HN 0.143 nan 8.310 nan 0.000 0.435 97 R N 0.372 120.757 120.500 -0.191 0.000 2.082 97 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 97 R C 2.283 178.378 176.300 -0.341 0.000 1.136 97 R CA 1.683 57.655 56.100 -0.214 0.000 0.935 97 R CB -0.733 29.477 30.300 -0.150 0.000 0.842 97 R HN 0.388 nan 8.270 nan 0.000 0.430 98 I N 1.316 121.486 120.570 -0.667 0.000 2.423 98 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 98 I C 2.096 177.979 176.117 -0.391 0.000 1.151 98 I CA 1.437 62.308 61.300 -0.715 0.000 1.421 98 I CB -0.410 36.811 38.000 -1.299 0.000 1.079 98 I HN 0.205 nan 8.210 nan 0.000 0.431 99 R N -0.003 120.318 120.500 -0.299 0.000 2.062 99 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 99 R C 2.345 178.583 176.300 -0.104 0.000 1.125 99 R CA 1.269 57.274 56.100 -0.158 0.000 0.966 99 R CB -0.325 29.904 30.300 -0.118 0.000 0.861 99 R HN 0.340 nan 8.270 nan 0.000 0.433 100 A N 1.494 124.247 122.820 -0.111 0.000 1.849 100 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 100 A C 2.074 179.622 177.584 -0.060 0.000 1.202 100 A CA 1.669 53.664 52.037 -0.071 0.000 0.629 100 A CB -0.758 18.200 19.000 -0.070 0.000 0.834 100 A HN 0.354 nan 8.150 nan 0.000 0.447 101 Q N -1.053 118.696 119.800 -0.086 0.000 2.152 101 Q HA -0.217 4.123 4.340 -0.000 0.000 0.206 101 Q C 2.343 178.328 176.000 -0.025 0.000 0.985 101 Q CA 1.820 57.586 55.803 -0.062 0.000 0.863 101 Q CB -0.188 28.512 28.738 -0.062 0.000 0.904 101 Q HN 0.626 nan 8.270 nan 0.000 0.422 102 R N -0.656 119.824 120.500 -0.033 0.000 2.119 102 R HA -0.025 4.315 4.340 -0.000 0.000 0.222 102 R C 2.262 178.640 176.300 0.131 0.000 1.088 102 R CA 1.388 57.533 56.100 0.076 0.000 0.984 102 R CB -0.020 30.322 30.300 0.070 0.000 0.884 102 R HN 0.175 nan 8.270 nan 0.000 0.447 103 T N 1.030 115.619 114.554 0.059 0.000 2.777 103 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 103 T C 1.608 176.344 174.700 0.060 0.000 1.040 103 T CA 1.283 63.417 62.100 0.057 0.000 1.141 103 T CB -0.060 68.819 68.868 0.019 0.000 0.868 103 T HN 0.046 nan 8.240 nan 0.000 0.444 104 K N 1.681 122.105 120.400 0.040 0.000 1.987 104 K HA -0.004 4.316 4.320 -0.000 0.000 0.216 104 K C 2.066 178.710 176.600 0.075 0.000 1.051 104 K CA 1.494 57.800 56.287 0.032 0.000 0.942 104 K CB -0.990 31.508 32.500 -0.003 0.000 0.722 104 K HN 0.294 nan 8.250 nan 0.000 0.444 105 L N 0.277 121.577 121.223 0.128 0.000 2.081 105 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 105 L C 2.769 179.828 176.870 0.315 0.000 1.080 105 L CA 1.731 56.724 54.840 0.256 0.000 0.754 105 L CB -0.502 41.744 42.059 0.312 0.000 0.893 105 L HN 0.309 nan 8.230 nan 0.000 0.433 106 R N 0.493 121.145 120.500 0.254 0.000 2.096 106 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 106 R C 2.120 178.416 176.300 -0.008 0.000 1.127 106 R CA 1.532 57.689 56.100 0.095 0.000 0.968 106 R CB -0.005 30.356 30.300 0.102 0.000 0.861 106 R HN 0.461 nan 8.270 nan 0.000 0.440 107 E N 0.552 120.765 120.200 0.022 0.000 2.028 107 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 107 E C 2.134 178.728 176.600 -0.010 0.000 0.988 107 E CA 1.252 57.651 56.400 -0.002 0.000 0.799 107 E CB -0.185 29.519 29.700 0.006 0.000 0.755 107 E HN 0.338 nan 8.360 nan 0.000 0.447 108 L N 0.846 122.078 121.223 0.015 0.000 2.189 108 L HA -0.210 4.130 4.340 -0.000 0.000 0.214 108 L C 2.765 179.631 176.870 -0.008 0.000 1.097 108 L CA 1.104 55.952 54.840 0.014 0.000 0.764 108 L CB -0.455 41.631 42.059 0.044 0.000 0.900 108 L HN 0.126 nan 8.230 nan 0.000 0.436 109 R N 0.209 120.680 120.500 -0.049 0.000 2.062 109 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 109 R C 1.874 178.102 176.300 -0.120 0.000 1.128 109 R CA 1.604 57.624 56.100 -0.134 0.000 0.960 109 R CB -0.020 30.039 30.300 -0.401 0.000 0.855 109 R HN 0.342 nan 8.270 nan 0.000 0.432 110 D N 0.397 120.729 120.400 -0.114 0.000 2.144 110 D HA -0.203 4.437 4.640 -0.000 0.000 0.200 110 D C 1.592 177.860 176.300 -0.054 0.000 0.978 110 D CA 1.070 55.019 54.000 -0.085 0.000 0.833 110 D CB -0.272 40.484 40.800 -0.073 0.000 0.961 110 D HN 0.461 nan 8.370 nan 0.000 0.470 111 E N 0.355 120.530 120.200 -0.042 0.000 2.267 111 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 111 E C 1.238 177.823 176.600 -0.025 0.000 0.998 111 E CA 1.159 57.543 56.400 -0.027 0.000 0.830 111 E CB -0.032 29.657 29.700 -0.019 0.000 0.751 111 E HN 0.327 nan 8.360 nan 0.000 0.491 112 G N -0.707 108.075 108.800 -0.030 0.000 2.213 112 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.236 112 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.236 112 G C 1.047 175.939 174.900 -0.012 0.000 0.991 112 G CA 0.611 45.697 45.100 -0.023 0.000 0.629 112 G HN 0.346 nan 8.290 nan 0.000 0.517 113 T N 0.576 115.126 114.554 -0.007 0.000 2.849 113 T HA 0.171 4.521 4.350 -0.000 0.000 0.270 113 T C 1.006 175.714 174.700 0.014 0.000 1.066 113 T CA 1.285 63.386 62.100 0.002 0.000 1.130 113 T CB 0.002 68.872 68.868 0.004 0.000 0.864 113 T HN 0.418 nan 8.240 nan 0.000 0.481 114 L N 1.387 122.622 121.223 0.020 0.000 2.386 114 L HA 0.433 4.773 4.340 -0.000 0.000 0.271 114 L C 0.156 177.048 176.870 0.037 0.000 0.993 114 L CA -0.984 53.885 54.840 0.048 0.000 0.819 114 L CB 2.019 44.140 42.059 0.103 0.000 1.294 114 L HN 0.032 nan 8.230 nan 0.000 0.414 115 S N -0.220 115.509 115.700 0.049 0.000 2.565 115 S HA 0.081 4.551 4.470 -0.000 0.000 0.276 115 S C 1.178 175.822 174.600 0.073 0.000 1.326 115 S CA -0.185 58.039 58.200 0.039 0.000 1.045 115 S CB 1.467 64.689 63.200 0.037 0.000 0.918 115 S HN 0.750 nan 8.310 nan 0.000 0.505 116 S N 1.894 117.618 115.700 0.041 0.000 2.512 116 S HA -0.191 4.279 4.470 -0.000 0.000 0.253 116 S C 1.612 176.303 174.600 0.150 0.000 0.984 116 S CA 1.157 59.403 58.200 0.076 0.000 0.962 116 S CB -1.086 62.123 63.200 0.014 0.000 0.747 116 S HN 1.077 nan 8.310 nan 0.000 0.525 117 S N 1.027 116.795 115.700 0.113 0.000 2.468 117 S HA 0.064 4.534 4.470 -0.000 0.000 0.226 117 S C 1.902 176.572 174.600 0.118 0.000 1.051 117 S CA 0.011 58.272 58.200 0.102 0.000 0.943 117 S CB -0.469 62.771 63.200 0.067 0.000 0.810 117 S HN 0.599 nan 8.310 nan 0.000 0.509 118 Q N 0.066 119.941 119.800 0.125 0.000 2.079 118 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 118 Q C 1.970 178.071 176.000 0.168 0.000 0.974 118 Q CA 1.606 57.485 55.803 0.127 0.000 0.840 118 Q CB -0.495 28.306 28.738 0.106 0.000 0.898 118 Q HN 0.766 nan 8.270 nan 0.000 0.430 119 Y N 1.784 122.122 120.300 0.064 0.000 2.145 119 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 119 Y C 2.463 178.434 175.900 0.118 0.000 1.145 119 Y CA 1.843 59.990 58.100 0.078 0.000 1.148 119 Y CB -0.091 38.391 38.460 0.035 0.000 0.981 119 Y HN -0.106 nan 8.280 nan 0.000 0.507 120 R N 0.910 121.439 120.500 0.048 0.000 2.083 120 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 120 R C 1.998 178.304 176.300 0.011 0.000 1.137 120 R CA 2.277 58.351 56.100 -0.043 0.000 0.951 120 R CB -1.144 29.200 30.300 0.073 0.000 0.851 120 R HN 0.603 nan 8.270 nan 0.000 0.434 121 D N -0.842 119.598 120.400 0.066 0.000 2.092 121 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 121 D C 1.876 178.247 176.300 0.119 0.000 0.994 121 D CA 1.669 55.726 54.000 0.094 0.000 0.828 121 D CB -0.022 40.847 40.800 0.115 0.000 0.963 121 D HN 0.272 nan 8.370 nan 0.000 0.450 122 L N -0.580 120.723 121.223 0.133 0.000 2.017 122 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 122 L C 2.231 179.199 176.870 0.162 0.000 1.073 122 L CA 1.091 56.050 54.840 0.199 0.000 0.745 122 L CB -0.685 41.459 42.059 0.141 0.000 0.894 122 L HN 0.229 nan 8.230 nan 0.000 0.432 123 Y N 1.438 121.641 120.300 -0.162 0.000 2.030 123 Y HA -0.376 4.174 4.550 -0.000 0.000 0.274 123 Y C 2.343 178.198 175.900 -0.075 0.000 1.153 123 Y CA 2.160 60.127 58.100 -0.222 0.000 1.115 123 Y CB -0.313 37.832 38.460 -0.526 0.000 0.969 123 Y HN 0.213 nan 8.280 nan 0.000 0.488 124 D N -0.051 120.424 120.400 0.124 0.000 2.158 124 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 124 D C 2.035 178.312 176.300 -0.037 0.000 0.995 124 D CA 1.707 55.739 54.000 0.053 0.000 0.846 124 D CB -0.220 40.627 40.800 0.079 0.000 0.941 124 D HN 0.421 nan 8.370 nan 0.000 0.456 125 K N 0.098 120.478 120.400 -0.033 0.000 2.103 125 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 125 K C 2.081 178.492 176.600 -0.315 0.000 1.052 125 K CA 0.910 57.094 56.287 -0.172 0.000 0.945 125 K CB 0.001 32.400 32.500 -0.169 0.000 0.722 125 K HN 0.052 nan 8.250 nan 0.000 0.443 126 A N 1.224 123.973 122.820 -0.120 0.000 1.845 126 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 126 A C 2.428 179.965 177.584 -0.080 0.000 1.195 126 A CA 1.886 53.887 52.037 -0.061 0.000 0.616 126 A CB -1.362 17.682 19.000 0.073 0.000 0.832 126 A HN 0.403 nan 8.150 nan 0.000 0.443 127 G N -0.809 107.905 108.800 -0.144 0.000 2.499 127 G HA2 0.012 3.972 3.960 -0.000 0.000 0.221 127 G HA3 0.012 3.972 3.960 -0.000 0.000 0.221 127 G C 1.223 176.165 174.900 0.071 0.000 1.109 127 G CA 1.197 46.282 45.100 -0.025 0.000 0.749 127 G HN 0.850 nan 8.290 nan 0.000 0.568 128 G N -0.592 108.183 108.800 -0.042 0.000 3.141 128 G HA2 0.397 4.357 3.960 -0.000 0.000 0.218 128 G HA3 0.397 4.357 3.960 -0.000 0.000 0.218 128 G C 1.124 175.966 174.900 -0.096 0.000 1.170 128 G CA 0.383 45.436 45.100 -0.078 0.000 0.769 128 G HN 1.294 nan 8.290 nan 0.000 0.546 129 G N 0.499 109.295 108.800 -0.007 0.000 2.246 129 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.273 129 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.273 129 G C 0.805 175.594 174.900 -0.185 0.000 1.055 129 G CA 0.406 45.523 45.100 0.028 0.000 0.851 129 G HN 0.401 nan 8.290 nan 0.000 0.500 130 E N -1.114 118.792 120.200 -0.490 0.000 2.371 130 E HA 0.126 4.476 4.350 -0.000 0.000 0.194 130 E C 0.589 176.708 176.600 -0.802 0.000 1.012 130 E CA 0.587 56.532 56.400 -0.758 0.000 0.860 130 E CB 0.129 29.132 29.700 -1.163 0.000 0.811 130 E HN 0.667 nan 8.360 nan 0.000 0.502 131 F N 0.690 120.588 119.950 -0.086 0.000 2.467 131 F HA 0.264 4.791 4.527 -0.000 0.000 0.336 131 F C 1.124 176.907 175.800 -0.027 0.000 1.123 131 F CA -1.051 56.903 58.000 -0.077 0.000 0.964 131 F CB 1.466 40.407 39.000 -0.099 0.000 1.136 131 F HN -0.301 nan 8.300 nan 0.000 0.447 132 D N 0.800 121.288 120.400 0.147 0.000 2.269 132 D HA -0.041 4.599 4.640 -0.000 0.000 0.208 132 D C 0.758 177.107 176.300 0.082 0.000 0.963 132 D CA 1.069 55.126 54.000 0.095 0.000 0.864 132 D CB 0.252 41.094 40.800 0.070 0.000 0.936 132 D HN 0.508 nan 8.370 nan 0.000 0.505 133 S N -2.177 113.577 115.700 0.090 0.000 2.703 133 S HA 0.260 4.730 4.470 -0.000 0.000 0.273 133 S C 0.731 175.342 174.600 0.019 0.000 1.178 133 S CA -0.690 57.534 58.200 0.040 0.000 0.838 133 S CB 1.258 64.473 63.200 0.025 0.000 1.178 133 S HN -0.205 nan 8.310 nan 0.000 0.494 134 V N 1.607 121.512 119.914 -0.013 0.000 2.237 134 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 134 V C 3.160 179.230 176.094 -0.041 0.000 1.046 134 V CA 2.714 64.990 62.300 -0.040 0.000 1.007 134 V CB -1.710 30.092 31.823 -0.034 0.000 0.638 134 V HN 1.059 nan 8.190 nan 0.000 0.445 135 A N -0.074 122.736 122.820 -0.017 0.000 1.915 135 A HA -0.398 3.922 4.320 -0.000 0.000 0.220 135 A C 2.015 179.599 177.584 -0.001 0.000 1.198 135 A CA 2.742 54.774 52.037 -0.008 0.000 0.647 135 A CB -0.951 18.051 19.000 0.004 0.000 0.825 135 A HN 0.620 nan 8.150 nan 0.000 0.456 136 D N -1.215 119.196 120.400 0.018 0.000 2.144 136 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 136 D C 1.777 178.084 176.300 0.012 0.000 0.984 136 D CA 1.192 55.226 54.000 0.056 0.000 0.834 136 D CB -0.122 40.740 40.800 0.104 0.000 0.955 136 D HN 0.321 nan 8.370 nan 0.000 0.465 137 L N 0.930 122.076 121.223 -0.128 0.000 2.005 137 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 137 L C 1.867 178.606 176.870 -0.220 0.000 1.072 137 L CA 1.794 56.355 54.840 -0.465 0.000 0.744 137 L CB -0.697 41.034 42.059 -0.546 0.000 0.895 137 L HN 0.025 nan 8.230 nan 0.000 0.433 138 E N -0.498 119.631 120.200 -0.118 0.000 2.070 138 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 138 E C 2.307 178.895 176.600 -0.021 0.000 1.004 138 E CA 1.641 58.005 56.400 -0.059 0.000 0.805 138 E CB -0.215 29.462 29.700 -0.038 0.000 0.744 138 E HN 0.468 nan 8.360 nan 0.000 0.451 139 R N -0.171 120.332 120.500 0.006 0.000 2.096 139 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 139 R C 2.405 178.743 176.300 0.062 0.000 1.139 139 R CA 1.789 57.911 56.100 0.036 0.000 0.952 139 R CB -0.543 29.792 30.300 0.057 0.000 0.854 139 R HN 0.309 nan 8.270 nan 0.000 0.436 140 Y N 1.377 121.653 120.300 -0.039 0.000 2.224 140 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 140 Y C 2.033 177.917 175.900 -0.028 0.000 1.146 140 Y CA 1.364 59.461 58.100 -0.005 0.000 1.182 140 Y CB -0.216 38.263 38.460 0.032 0.000 0.983 140 Y HN -0.015 nan 8.280 nan 0.000 0.524 141 I N 0.294 120.859 120.570 -0.009 0.000 2.208 141 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 141 I C 0.795 176.842 176.117 -0.117 0.000 1.097 141 I CA 1.669 62.925 61.300 -0.073 0.000 1.363 141 I CB -0.477 37.506 38.000 -0.029 0.000 1.051 141 I HN 0.198 nan 8.210 nan 0.000 0.413 142 D N 2.109 122.459 120.400 -0.083 0.000 2.644 142 D HA 0.328 4.968 4.640 -0.000 0.000 0.252 142 D C 0.692 176.933 176.300 -0.099 0.000 1.254 142 D CA 0.745 54.703 54.000 -0.071 0.000 0.884 142 D CB -0.497 40.279 40.800 -0.040 0.000 1.034 142 D HN 0.384 nan 8.370 nan 0.000 0.473 143 A N 0.000 122.716 122.820 -0.174 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.919 52.037 -0.196 0.000 0.836 143 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486