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 1vqn_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR 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 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2 D N 2.311 122.715 120.400 0.007 0.000 2.542 2 D HA 0.381 5.021 4.640 -0.000 0.000 0.252 2 D C 0.248 176.568 176.300 0.034 0.000 1.222 2 D CA -0.647 53.363 54.000 0.018 0.000 0.895 2 D CB 1.418 42.225 40.800 0.013 0.000 1.207 2 D HN 0.639 nan 8.370 nan 0.000 0.558 3 L N 2.873 124.136 121.223 0.066 0.000 2.818 3 L HA 0.081 4.421 4.340 -0.000 0.000 0.243 3 L C 2.072 179.042 176.870 0.167 0.000 1.185 3 L CA -0.150 54.768 54.840 0.129 0.000 0.988 3 L CB 0.110 42.300 42.059 0.219 0.000 1.292 3 L HN 0.268 nan 8.230 nan 0.000 0.519 4 S N 0.250 116.000 115.700 0.082 0.000 2.402 4 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 4 S C 2.157 176.794 174.600 0.063 0.000 1.021 4 S CA 0.880 59.111 58.200 0.053 0.000 0.974 4 S CB -0.095 63.117 63.200 0.020 0.000 0.800 4 S HN 0.406 nan 8.310 nan 0.000 0.484 5 A N 1.749 124.607 122.820 0.063 0.000 1.873 5 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 5 A C 2.301 179.938 177.584 0.087 0.000 1.186 5 A CA 1.553 53.623 52.037 0.055 0.000 0.616 5 A CB -0.887 18.135 19.000 0.037 0.000 0.823 5 A HN 0.507 nan 8.150 nan 0.000 0.442 6 Q N 0.021 119.896 119.800 0.125 0.000 2.170 6 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 6 Q C 2.020 178.228 176.000 0.348 0.000 0.976 6 Q CA 1.496 57.405 55.803 0.175 0.000 0.858 6 Q CB -0.124 28.668 28.738 0.090 0.000 0.907 6 Q HN 0.425 nan 8.270 nan 0.000 0.433 7 K N 0.300 120.895 120.400 0.324 0.000 2.057 7 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 7 K C 2.002 178.640 176.600 0.064 0.000 1.049 7 K CA 1.241 57.582 56.287 0.091 0.000 0.931 7 K CB -0.249 32.175 32.500 -0.126 0.000 0.714 7 K HN 0.204 nan 8.250 nan 0.000 0.440 8 R N 0.906 121.442 120.500 0.061 0.000 2.081 8 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 8 R C 2.411 178.744 176.300 0.055 0.000 1.131 8 R CA 0.950 57.074 56.100 0.040 0.000 0.960 8 R CB -0.173 30.145 30.300 0.031 0.000 0.856 8 R HN 0.087 nan 8.270 nan 0.000 0.436 9 L N 0.162 121.431 121.223 0.076 0.000 2.056 9 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 9 L C 2.739 179.660 176.870 0.084 0.000 1.078 9 L CA 1.222 56.103 54.840 0.068 0.000 0.749 9 L CB -0.576 41.520 42.059 0.061 0.000 0.901 9 L HN 0.311 nan 8.230 nan 0.000 0.433 10 A N 0.179 123.082 122.820 0.139 0.000 1.902 10 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 10 A C 2.536 180.181 177.584 0.103 0.000 1.181 10 A CA 1.717 53.852 52.037 0.162 0.000 0.623 10 A CB -0.678 18.522 19.000 0.332 0.000 0.818 10 A HN 0.401 nan 8.150 nan 0.000 0.443 11 A N -0.355 122.506 122.820 0.069 0.000 1.933 11 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 11 A C 1.845 179.451 177.584 0.037 0.000 1.175 11 A CA 2.198 54.258 52.037 0.037 0.000 0.628 11 A CB -0.599 18.410 19.000 0.014 0.000 0.814 11 A HN 0.541 nan 8.150 nan 0.000 0.444 12 D N -1.098 119.326 120.400 0.039 0.000 2.137 12 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 12 D C 1.843 178.164 176.300 0.035 0.000 0.970 12 D CA 1.328 55.347 54.000 0.032 0.000 0.837 12 D CB -0.055 40.763 40.800 0.029 0.000 0.981 12 D HN 0.134 nan 8.370 nan 0.000 0.475 13 V N 0.019 119.959 119.914 0.044 0.000 2.515 13 V HA -0.055 4.065 4.120 -0.000 0.000 0.250 13 V C 1.773 177.893 176.094 0.044 0.000 1.058 13 V CA 1.269 63.594 62.300 0.042 0.000 1.064 13 V CB -0.236 31.614 31.823 0.046 0.000 0.675 13 V HN 0.268 nan 8.190 nan 0.000 0.461 14 L N -0.091 121.163 121.223 0.052 0.000 2.567 14 L HA 0.265 4.605 4.340 -0.000 0.000 0.225 14 L C 0.987 177.879 176.870 0.037 0.000 1.119 14 L CA 0.761 55.631 54.840 0.050 0.000 0.871 14 L CB -0.196 41.904 42.059 0.068 0.000 1.036 14 L HN 0.382 nan 8.230 nan 0.000 0.459 15 D N 1.497 121.916 120.400 0.032 0.000 2.812 15 D HA -0.162 4.478 4.640 -0.000 0.000 0.237 15 D C -0.905 175.408 176.300 0.021 0.000 1.162 15 D CA 0.280 54.295 54.000 0.024 0.000 0.740 15 D CB -0.420 40.392 40.800 0.020 0.000 1.000 15 D HN 0.031 nan 8.370 nan 0.000 0.416 16 V N -0.425 119.501 119.914 0.022 0.000 3.226 16 V HA 0.710 4.830 4.120 -0.000 0.000 0.304 16 V C 1.062 177.162 176.094 0.010 0.000 1.336 16 V CA -0.577 61.733 62.300 0.017 0.000 1.066 16 V CB 1.924 33.760 31.823 0.023 0.000 1.087 16 V HN 0.318 nan 8.190 nan 0.000 0.451 17 G N 0.083 108.886 108.800 0.005 0.000 2.403 17 G HA2 0.329 4.289 3.960 -0.000 0.000 0.259 17 G HA3 0.329 4.289 3.960 -0.000 0.000 0.259 17 G C 0.525 175.417 174.900 -0.013 0.000 1.244 17 G CA -0.236 44.862 45.100 -0.003 0.000 0.849 17 G HN 0.818 nan 8.290 nan 0.000 0.532 18 K N 1.490 121.876 120.400 -0.022 0.000 2.144 18 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 18 K C 1.952 178.512 176.600 -0.067 0.000 1.047 18 K CA 1.556 57.813 56.287 -0.050 0.000 0.927 18 K CB 0.002 32.472 32.500 -0.049 0.000 0.716 18 K HN 0.473 nan 8.250 nan 0.000 0.454 19 N N 0.704 119.379 118.700 -0.043 0.000 2.519 19 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 19 N C 1.142 176.637 175.510 -0.025 0.000 1.062 19 N CA 0.887 53.914 53.050 -0.038 0.000 0.910 19 N CB 0.075 38.549 38.487 -0.022 0.000 0.958 19 N HN 0.266 nan 8.380 nan 0.000 0.445 20 R N 0.381 120.871 120.500 -0.017 0.000 2.397 20 R HA 0.115 4.455 4.340 -0.000 0.000 0.241 20 R C 0.426 176.742 176.300 0.028 0.000 0.914 20 R CA -0.132 55.973 56.100 0.009 0.000 1.071 20 R CB 0.751 31.058 30.300 0.013 0.000 1.116 20 R HN -0.019 nan 8.270 nan 0.000 0.524 21 V N -0.687 119.215 119.914 -0.020 0.000 2.583 21 V HA 0.311 4.431 4.120 -0.000 0.000 0.287 21 V C -1.013 175.076 176.094 -0.008 0.000 1.051 21 V CA -0.726 61.572 62.300 -0.004 0.000 1.010 21 V CB 1.077 32.852 31.823 -0.080 0.000 0.988 21 V HN 0.301 nan 8.190 nan 0.000 0.478 22 W N 6.920 128.189 121.300 -0.052 0.000 2.532 22 W HA 0.715 5.375 4.660 0.000 0.000 0.321 22 W C -1.605 175.045 176.519 0.219 0.000 1.037 22 W CA -1.222 56.123 57.345 0.000 0.000 1.220 22 W CB 1.698 31.177 29.460 0.031 0.000 1.361 22 W HN 0.527 nan 8.180 nan 0.000 0.468 23 F N 5.890 125.468 119.950 -0.621 0.000 2.411 23 F HA 0.203 4.730 4.527 -0.000 0.000 0.352 23 F C 0.690 175.759 175.800 -1.218 0.000 1.123 23 F CA -1.734 55.878 58.000 -0.647 0.000 1.044 23 F CB 0.795 39.584 39.000 -0.352 0.000 1.135 23 F HN 0.333 nan 8.300 nan 0.000 0.461 24 N N 5.620 123.750 118.700 -0.951 0.000 2.411 24 N HA 0.000 4.740 4.740 -0.000 0.000 0.265 24 N C -1.769 173.497 175.510 -0.406 0.000 1.266 24 N CA -0.870 51.660 53.050 -0.866 0.000 0.889 24 N CB 1.254 39.591 38.487 -0.250 0.000 1.069 24 N HN 0.217 nan 8.380 nan 0.000 0.476 25 P HA -0.121 nan 4.420 nan 0.000 0.216 25 P C 0.125 177.378 177.300 -0.078 0.000 1.150 25 P CA 1.418 64.437 63.100 -0.134 0.000 0.843 25 P CB 0.228 31.898 31.700 -0.051 0.000 0.787 26 E N -0.991 119.179 120.200 -0.050 0.000 2.494 26 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 26 E C 0.778 177.352 176.600 -0.044 0.000 1.074 26 E CA 0.174 56.558 56.400 -0.027 0.000 0.867 26 E CB -0.084 29.621 29.700 0.008 0.000 0.924 26 E HN 0.285 nan 8.360 nan 0.000 0.502 27 R N 0.166 120.617 120.500 -0.081 0.000 2.642 27 R HA 0.142 4.482 4.340 -0.000 0.000 0.435 27 R C 0.901 177.127 176.300 -0.124 0.000 1.046 27 R CA -0.038 56.006 56.100 -0.093 0.000 1.103 27 R CB 0.412 30.654 30.300 -0.097 0.000 1.425 27 R HN 0.138 nan 8.270 nan 0.000 0.586 28 Q N 0.160 119.897 119.800 -0.104 0.000 2.135 28 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 28 Q C 2.009 177.953 176.000 -0.092 0.000 0.981 28 Q CA 1.841 57.584 55.803 -0.099 0.000 0.856 28 Q CB -0.027 28.675 28.738 -0.059 0.000 0.902 28 Q HN 0.447 nan 8.270 nan 0.000 0.425 29 G N 1.263 110.020 108.800 -0.071 0.000 2.418 29 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 29 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 29 G C 1.019 175.876 174.900 -0.072 0.000 1.158 29 G CA 0.982 46.047 45.100 -0.060 0.000 0.771 29 G HN 0.245 nan 8.290 nan 0.000 0.545 30 D N 0.627 120.978 120.400 -0.083 0.000 2.117 30 D HA -0.043 4.597 4.640 -0.000 0.000 0.198 30 D C 2.589 178.815 176.300 -0.123 0.000 0.982 30 D CA 0.510 54.457 54.000 -0.087 0.000 0.828 30 D CB -0.029 40.723 40.800 -0.079 0.000 0.967 30 D HN 0.351 nan 8.370 nan 0.000 0.464 31 I N 1.535 121.996 120.570 -0.181 0.000 2.286 31 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 31 I C 2.508 178.508 176.117 -0.194 0.000 1.115 31 I CA 0.698 61.835 61.300 -0.272 0.000 1.392 31 I CB -0.214 37.495 38.000 -0.485 0.000 1.065 31 I HN -0.104 nan 8.210 nan 0.000 0.418 32 A N 0.142 122.882 122.820 -0.134 0.000 2.070 32 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 32 A C 1.770 179.316 177.584 -0.063 0.000 1.159 32 A CA 1.693 53.681 52.037 -0.081 0.000 0.656 32 A CB -0.395 18.570 19.000 -0.058 0.000 0.800 32 A HN 0.382 nan 8.150 nan 0.000 0.453 33 D N -0.172 120.187 120.400 -0.068 0.000 2.354 33 D HA 0.213 4.853 4.640 -0.000 0.000 0.209 33 D C 0.796 177.065 176.300 -0.051 0.000 1.015 33 D CA 0.701 54.670 54.000 -0.050 0.000 0.867 33 D CB -0.068 40.705 40.800 -0.045 0.000 0.933 33 D HN 0.373 nan 8.370 nan 0.000 0.520 34 A N 1.558 124.335 122.820 -0.072 0.000 2.473 34 A HA 0.117 4.437 4.320 -0.000 0.000 0.282 34 A C 1.132 178.690 177.584 -0.044 0.000 1.163 34 A CA -0.003 51.994 52.037 -0.067 0.000 0.827 34 A CB -0.112 18.826 19.000 -0.103 0.000 1.098 34 A HN -0.017 nan 8.150 nan 0.000 0.515 35 I N 1.981 122.534 120.570 -0.028 0.000 2.899 35 I HA 0.009 4.179 4.170 -0.000 0.000 0.257 35 I C 1.746 177.858 176.117 -0.009 0.000 1.115 35 I CA 1.584 62.874 61.300 -0.016 0.000 1.451 35 I CB -1.472 36.520 38.000 -0.013 0.000 1.251 35 I HN 0.664 nan 8.210 nan 0.000 0.456 36 T N -1.043 113.506 114.554 -0.009 0.000 2.847 36 T HA 0.305 4.655 4.350 -0.000 0.000 0.279 36 T C 1.176 175.876 174.700 -0.001 0.000 0.984 36 T CA -0.448 61.650 62.100 -0.003 0.000 0.988 36 T CB 1.592 70.457 68.868 -0.004 0.000 1.040 36 T HN 0.044 nan 8.240 nan 0.000 0.528 37 R N -0.062 120.441 120.500 0.005 0.000 2.120 37 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 37 R C 2.342 178.646 176.300 0.007 0.000 1.123 37 R CA 1.291 57.397 56.100 0.011 0.000 0.975 37 R CB -0.264 30.045 30.300 0.014 0.000 0.866 37 R HN 0.772 nan 8.270 nan 0.000 0.446 38 E N 0.870 121.072 120.200 0.003 0.000 2.106 38 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 38 E C 1.174 177.770 176.600 -0.005 0.000 0.984 38 E CA 1.348 57.748 56.400 0.001 0.000 0.806 38 E CB -0.038 29.661 29.700 -0.001 0.000 0.750 38 E HN 0.157 nan 8.360 nan 0.000 0.458 39 D N -0.591 119.802 120.400 -0.011 0.000 2.178 39 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 39 D C 1.846 178.128 176.300 -0.031 0.000 0.980 39 D CA 0.909 54.895 54.000 -0.023 0.000 0.842 39 D CB 0.068 40.850 40.800 -0.030 0.000 0.948 39 D HN 0.133 nan 8.370 nan 0.000 0.472 40 V N 0.899 120.801 119.914 -0.020 0.000 2.346 40 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 40 V C 2.430 178.525 176.094 0.001 0.000 1.037 40 V CA 1.212 63.502 62.300 -0.016 0.000 1.029 40 V CB -0.284 31.545 31.823 0.011 0.000 0.663 40 V HN 0.099 nan 8.190 nan 0.000 0.454 41 R N -0.005 120.501 120.500 0.010 0.000 2.105 41 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 41 R C 2.330 178.637 176.300 0.012 0.000 1.135 41 R CA 1.724 57.834 56.100 0.017 0.000 0.967 41 R CB -0.305 30.004 30.300 0.015 0.000 0.861 41 R HN 0.625 nan 8.270 nan 0.000 0.442 42 E N 1.134 121.334 120.200 0.001 0.000 2.051 42 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 42 E C 1.938 178.535 176.600 -0.004 0.000 0.991 42 E CA 0.989 57.388 56.400 -0.003 0.000 0.799 42 E CB 0.013 29.707 29.700 -0.010 0.000 0.748 42 E HN 0.274 nan 8.360 nan 0.000 0.449 43 L N 0.365 121.577 121.223 -0.018 0.000 2.275 43 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 43 L C 2.389 179.264 176.870 0.009 0.000 1.119 43 L CA 0.265 55.090 54.840 -0.026 0.000 0.790 43 L CB -0.083 41.927 42.059 -0.082 0.000 0.919 43 L HN 0.104 nan 8.230 nan 0.000 0.443 44 V N -0.339 119.590 119.914 0.025 0.000 2.307 44 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 44 V C 2.070 178.196 176.094 0.053 0.000 1.045 44 V CA 1.869 64.203 62.300 0.058 0.000 1.024 44 V CB -0.426 31.431 31.823 0.058 0.000 0.651 44 V HN 0.448 nan 8.190 nan 0.000 0.449 45 D N -0.097 120.323 120.400 0.035 0.000 2.144 45 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 45 D C 2.116 178.435 176.300 0.031 0.000 0.984 45 D CA 1.158 55.176 54.000 0.030 0.000 0.834 45 D CB -0.194 40.618 40.800 0.020 0.000 0.955 45 D HN 0.550 nan 8.370 nan 0.000 0.465 46 E N -0.139 120.078 120.200 0.028 0.000 2.333 46 E HA -0.023 4.327 4.350 -0.000 0.000 0.198 46 E C 1.322 177.954 176.600 0.052 0.000 1.007 46 E CA 0.660 57.078 56.400 0.030 0.000 0.845 46 E CB 0.024 29.734 29.700 0.017 0.000 0.766 46 E HN 0.366 nan 8.360 nan 0.000 0.507 47 G N 0.106 108.949 108.800 0.072 0.000 2.176 47 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.253 47 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.253 47 G C 0.988 176.003 174.900 0.191 0.000 0.979 47 G CA 0.372 45.540 45.100 0.113 0.000 0.641 47 G HN 0.424 nan 8.290 nan 0.000 0.530 48 A N -0.702 122.197 122.820 0.132 0.000 2.066 48 A HA 0.557 4.877 4.320 -0.000 0.000 0.218 48 A C 1.094 178.763 177.584 0.140 0.000 1.157 48 A CA 1.306 53.410 52.037 0.111 0.000 0.670 48 A CB 0.017 19.010 19.000 -0.011 0.000 0.804 48 A HN 0.817 nan 8.150 nan 0.000 0.453 49 I N -0.420 120.258 120.570 0.180 0.000 2.498 49 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 49 I C -0.659 175.650 176.117 0.320 0.000 1.032 49 I CA -0.418 61.048 61.300 0.276 0.000 1.073 49 I CB 1.950 40.052 38.000 0.170 0.000 1.251 49 I HN 0.283 nan 8.210 nan 0.000 0.426 50 Q N 3.634 123.687 119.800 0.421 0.000 2.626 50 Q HA 0.785 5.125 4.340 -0.000 0.000 0.300 50 Q C -1.290 174.849 176.000 0.232 0.000 0.988 50 Q CA -1.062 54.907 55.803 0.276 0.000 0.761 50 Q CB 2.701 31.568 28.738 0.215 0.000 1.494 50 Q HN 0.717 nan 8.270 nan 0.000 0.439 51 A N 1.231 124.127 122.820 0.126 0.000 2.287 51 A HA 0.532 4.852 4.320 -0.000 0.000 0.317 51 A C -0.866 176.744 177.584 0.044 0.000 1.220 51 A CA -0.477 51.612 52.037 0.088 0.000 0.835 51 A CB 0.677 19.713 19.000 0.060 0.000 1.180 51 A HN 0.531 nan 8.150 nan 0.000 0.500 52 K N 1.823 122.250 120.400 0.045 0.000 2.295 52 K HA 0.169 4.489 4.320 -0.000 0.000 0.270 52 K C -0.386 176.211 176.600 -0.003 0.000 1.011 52 K CA -0.099 56.188 56.287 0.000 0.000 0.953 52 K CB 0.424 32.934 32.500 0.017 0.000 0.956 52 K HN 0.721 nan 8.250 nan 0.000 0.477 53 D N 2.725 123.114 120.400 -0.020 0.000 2.372 53 D HA 0.007 4.647 4.640 -0.000 0.000 0.243 53 D C -0.208 176.088 176.300 -0.008 0.000 1.121 53 D CA 0.137 54.129 54.000 -0.014 0.000 0.898 53 D CB 0.865 41.652 40.800 -0.021 0.000 1.202 53 D HN 0.407 nan 8.370 nan 0.000 0.428 54 K N 0.607 121.004 120.400 -0.004 0.000 2.144 54 K HA 0.301 4.621 4.320 -0.000 0.000 0.270 54 K C 0.095 176.692 176.600 -0.004 0.000 1.005 54 K CA -0.816 55.469 56.287 -0.003 0.000 0.932 54 K CB 1.837 34.337 32.500 -0.000 0.000 1.021 54 K HN 0.169 nan 8.250 nan 0.000 0.462 55 K N 0.884 121.281 120.400 -0.004 0.000 2.168 55 K HA 0.280 4.600 4.320 -0.000 0.000 0.258 55 K C -0.559 176.039 176.600 -0.003 0.000 1.010 55 K CA -0.509 55.776 56.287 -0.004 0.000 0.929 55 K CB 0.941 33.439 32.500 -0.003 0.000 0.998 55 K HN 0.871 nan 8.250 nan 0.000 0.479 56 G N 2.219 111.017 108.800 -0.003 0.000 2.687 56 G HA2 0.211 4.171 3.960 -0.000 0.000 0.301 56 G HA3 0.211 4.171 3.960 -0.000 0.000 0.301 56 G C -1.399 173.500 174.900 -0.002 0.000 1.416 56 G CA -0.790 44.308 45.100 -0.002 0.000 1.005 56 G HN 0.620 nan 8.290 nan 0.000 0.509 57 N N 1.010 119.710 118.700 -0.001 0.000 2.468 57 N HA 0.221 4.961 4.740 -0.000 0.000 0.265 57 N C 0.621 176.131 175.510 -0.000 0.000 1.199 57 N CA 0.156 53.205 53.050 -0.000 0.000 0.928 57 N CB 1.089 39.576 38.487 0.001 0.000 1.059 57 N HN 0.343 nan 8.380 nan 0.000 0.467 58 S N 1.848 117.548 115.700 -0.001 0.000 2.549 58 S HA 0.071 4.541 4.470 -0.000 0.000 0.286 58 S C 1.297 175.898 174.600 0.001 0.000 1.314 58 S CA -0.027 58.173 58.200 -0.001 0.000 1.062 58 S CB 0.761 63.960 63.200 -0.001 0.000 0.865 58 S HN 0.441 nan 8.310 nan 0.000 0.498 59 R N 1.650 122.150 120.500 0.001 0.000 2.509 59 R HA 0.139 4.479 4.340 -0.000 0.000 0.300 59 R C 2.041 178.342 176.300 0.003 0.000 0.985 59 R CA 0.030 56.131 56.100 0.002 0.000 1.092 59 R CB 0.108 30.409 30.300 0.003 0.000 1.237 59 R HN 0.786 nan 8.270 nan 0.000 0.546 60 G N 1.248 110.049 108.800 0.001 0.000 2.421 60 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 60 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 60 G C 1.407 176.309 174.900 0.003 0.000 1.171 60 G CA 0.374 45.475 45.100 0.001 0.000 0.775 60 G HN 0.222 nan 8.290 nan 0.000 0.543 61 R N 0.467 120.969 120.500 0.003 0.000 2.120 61 R HA 0.045 4.385 4.340 -0.000 0.000 0.234 61 R C 2.930 179.235 176.300 0.008 0.000 1.123 61 R CA 1.029 57.132 56.100 0.005 0.000 0.975 61 R CB -0.260 30.043 30.300 0.005 0.000 0.866 61 R HN 0.378 nan 8.270 nan 0.000 0.446 62 A N 1.030 123.854 122.820 0.007 0.000 1.897 62 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 62 A C 2.043 179.634 177.584 0.011 0.000 1.181 62 A CA 0.882 52.925 52.037 0.010 0.000 0.620 62 A CB -0.223 18.782 19.000 0.008 0.000 0.821 62 A HN 0.169 nan 8.150 nan 0.000 0.443 63 R N -0.131 120.374 120.500 0.009 0.000 2.083 63 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 63 R C 2.158 178.464 176.300 0.011 0.000 1.137 63 R CA 1.674 57.779 56.100 0.008 0.000 0.951 63 R CB -0.338 29.965 30.300 0.005 0.000 0.851 63 R HN 0.655 nan 8.270 nan 0.000 0.434 64 E N 0.102 120.307 120.200 0.010 0.000 2.085 64 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 64 E C 2.123 178.736 176.600 0.023 0.000 0.994 64 E CA 1.050 57.457 56.400 0.012 0.000 0.801 64 E CB -0.096 29.609 29.700 0.009 0.000 0.743 64 E HN 0.236 nan 8.360 nan 0.000 0.453 65 R N 0.963 121.477 120.500 0.024 0.000 2.081 65 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 65 R C 2.244 178.567 176.300 0.038 0.000 1.131 65 R CA 1.592 57.712 56.100 0.033 0.000 0.960 65 R CB -0.014 30.302 30.300 0.027 0.000 0.856 65 R HN 0.186 nan 8.270 nan 0.000 0.436 66 Q N 0.144 119.961 119.800 0.029 0.000 2.096 66 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 66 Q C 2.033 178.054 176.000 0.035 0.000 0.982 66 Q CA 2.074 57.894 55.803 0.028 0.000 0.850 66 Q CB 0.073 28.822 28.738 0.019 0.000 0.901 66 Q HN 0.331 nan 8.270 nan 0.000 0.422 67 K N 0.310 120.730 120.400 0.033 0.000 1.985 67 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 67 K C 2.041 178.682 176.600 0.068 0.000 1.047 67 K CA 1.021 57.330 56.287 0.036 0.000 0.932 67 K CB -0.030 32.477 32.500 0.012 0.000 0.716 67 K HN 0.004 nan 8.250 nan 0.000 0.439 68 K N 0.990 121.440 120.400 0.083 0.000 2.089 68 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 68 K C 2.148 178.835 176.600 0.146 0.000 1.048 68 K CA 1.509 57.889 56.287 0.154 0.000 0.926 68 K CB -0.300 32.297 32.500 0.162 0.000 0.714 68 K HN 0.200 nan 8.250 nan 0.000 0.448 69 R N 0.159 120.717 120.500 0.096 0.000 2.090 69 R HA -0.003 4.337 4.340 -0.000 0.000 0.228 69 R C 2.353 178.676 176.300 0.038 0.000 1.110 69 R CA 1.014 57.154 56.100 0.066 0.000 0.973 69 R CB -0.258 30.072 30.300 0.049 0.000 0.869 69 R HN 0.203 nan 8.270 nan 0.000 0.440 70 A N -0.079 122.769 122.820 0.047 0.000 2.015 70 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 70 A C 1.640 179.246 177.584 0.037 0.000 1.163 70 A CA 0.842 52.900 52.037 0.035 0.000 0.646 70 A CB -0.403 18.622 19.000 0.042 0.000 0.806 70 A HN 0.420 nan 8.150 nan 0.000 0.448 71 Y N 0.137 120.372 120.300 -0.108 0.000 2.529 71 Y HA 0.309 4.859 4.550 -0.000 0.000 0.290 71 Y C 1.530 177.246 175.900 -0.306 0.000 1.177 71 Y CA 0.272 58.253 58.100 -0.199 0.000 1.305 71 Y CB -0.237 38.078 38.460 -0.242 0.000 1.047 71 Y HN 0.448 nan 8.280 nan 0.000 0.522 72 G N -0.291 108.391 108.800 -0.197 0.000 2.157 72 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 72 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 72 G C -0.010 174.864 174.900 -0.044 0.000 0.979 72 G CA 0.262 45.251 45.100 -0.185 0.000 0.650 72 G HN 0.442 nan 8.290 nan 0.000 0.529 73 H N -0.516 118.593 119.070 0.064 0.000 2.517 73 H HA 0.596 5.152 4.556 -0.000 0.000 0.346 73 H C 1.264 176.620 175.328 0.046 0.000 1.222 73 H CA 0.122 56.211 56.048 0.068 0.000 1.314 73 H CB 0.567 30.399 29.762 0.117 0.000 1.609 73 H HN 0.350 nan 8.280 nan 0.000 0.571 74 Q N -0.238 119.666 119.800 0.173 0.000 2.487 74 Q HA -0.194 4.146 4.340 -0.000 0.000 0.279 74 Q C -0.395 175.645 176.000 0.066 0.000 1.228 74 Q CA 0.779 56.636 55.803 0.090 0.000 0.873 74 Q CB -0.833 27.956 28.738 0.085 0.000 1.260 74 Q HN 0.550 nan 8.270 nan 0.000 0.471 75 K N -1.029 119.409 120.400 0.064 0.000 2.734 75 K HA 0.225 4.545 4.320 -0.000 0.000 0.200 75 K C 0.463 177.083 176.600 0.033 0.000 1.120 75 K CA 0.222 56.535 56.287 0.042 0.000 1.067 75 K CB 1.191 33.714 32.500 0.038 0.000 0.771 75 K HN 0.239 nan 8.250 nan 0.000 0.481 76 G N 0.368 109.187 108.800 0.032 0.000 2.634 76 G HA2 0.298 4.258 3.960 -0.000 0.000 0.255 76 G HA3 0.298 4.258 3.960 -0.000 0.000 0.255 76 G C 1.175 176.085 174.900 0.016 0.000 1.205 76 G CA 0.085 45.199 45.100 0.023 0.000 0.884 76 G HN 0.134 nan 8.290 nan 0.000 0.549 77 A N 0.557 123.384 122.820 0.012 0.000 1.909 77 A HA -0.146 4.174 4.320 -0.000 0.000 0.221 77 A C 2.635 180.224 177.584 0.009 0.000 1.223 77 A CA 2.829 54.871 52.037 0.009 0.000 0.658 77 A CB -1.306 17.698 19.000 0.007 0.000 0.831 77 A HN 1.452 nan 8.150 nan 0.000 0.462 78 G N -1.940 106.865 108.800 0.008 0.000 2.527 78 G HA2 0.013 3.973 3.960 -0.000 0.000 0.219 78 G HA3 0.013 3.973 3.960 -0.000 0.000 0.219 78 G C 1.347 176.252 174.900 0.009 0.000 1.117 78 G CA 1.245 46.350 45.100 0.007 0.000 0.759 78 G HN 0.534 nan 8.290 nan 0.000 0.556 79 S N -0.643 115.064 115.700 0.012 0.000 2.539 79 S HA 0.233 4.703 4.470 -0.000 0.000 0.221 79 S C 0.880 175.488 174.600 0.013 0.000 0.987 79 S CA -0.478 57.730 58.200 0.014 0.000 0.929 79 S CB 0.510 63.722 63.200 0.019 0.000 0.832 79 S HN 0.349 nan 8.310 nan 0.000 0.492 80 R N 0.959 121.466 120.500 0.011 0.000 2.297 80 R HA 0.428 4.768 4.340 -0.000 0.000 0.308 80 R C 0.425 176.730 176.300 0.008 0.000 1.029 80 R CA -0.312 55.794 56.100 0.010 0.000 0.929 80 R CB 0.817 31.123 30.300 0.010 0.000 1.046 80 R HN -0.119 nan 8.270 nan 0.000 0.461 81 K N 0.866 121.270 120.400 0.008 0.000 2.367 81 K HA 0.192 4.512 4.320 -0.000 0.000 0.198 81 K C 0.618 177.221 176.600 0.005 0.000 1.132 81 K CA 0.411 56.702 56.287 0.006 0.000 0.941 81 K CB 0.704 33.208 32.500 0.006 0.000 1.052 81 K HN 0.706 nan 8.250 nan 0.000 0.507 82 G N 0.705 109.509 108.800 0.006 0.000 2.476 82 G HA2 0.270 4.230 3.960 -0.000 0.000 0.286 82 G HA3 0.270 4.230 3.960 -0.000 0.000 0.286 82 G C -0.820 174.082 174.900 0.005 0.000 1.177 82 G CA -0.351 44.752 45.100 0.005 0.000 0.870 82 G HN 0.030 nan 8.290 nan 0.000 0.528 83 K N 0.101 120.503 120.400 0.004 0.000 2.276 83 K HA 0.416 4.736 4.320 -0.000 0.000 0.259 83 K C 1.503 178.105 176.600 0.004 0.000 1.001 83 K CA 0.564 56.853 56.287 0.003 0.000 0.927 83 K CB 0.840 33.341 32.500 0.002 0.000 0.969 83 K HN 0.394 nan 8.250 nan 0.000 0.490 84 A N 2.706 125.528 122.820 0.004 0.000 1.884 84 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 84 A C 2.026 179.614 177.584 0.006 0.000 1.197 84 A CA 2.335 54.375 52.037 0.005 0.000 0.637 84 A CB -1.566 17.436 19.000 0.004 0.000 0.827 84 A HN 0.882 nan 8.150 nan 0.000 0.450 85 G N -1.380 107.423 108.800 0.005 0.000 2.498 85 G HA2 0.105 4.065 3.960 -0.000 0.000 0.219 85 G HA3 0.105 4.065 3.960 -0.000 0.000 0.219 85 G C 1.430 176.334 174.900 0.008 0.000 1.119 85 G CA 1.297 46.400 45.100 0.006 0.000 0.766 85 G HN 0.856 nan 8.290 nan 0.000 0.552 86 A N 0.445 123.269 122.820 0.007 0.000 1.984 86 A HA 0.238 4.558 4.320 -0.000 0.000 0.214 86 A C 2.367 179.957 177.584 0.009 0.000 1.173 86 A CA 0.740 52.781 52.037 0.007 0.000 0.673 86 A CB -0.129 18.875 19.000 0.006 0.000 0.830 86 A HN 0.302 nan 8.150 nan 0.000 0.453 87 R N -1.047 119.459 120.500 0.009 0.000 2.115 87 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 87 R C 0.755 177.061 176.300 0.011 0.000 1.100 87 R CA 1.144 57.250 56.100 0.009 0.000 0.980 87 R CB 0.065 30.371 30.300 0.009 0.000 0.875 87 R HN 0.604 nan 8.270 nan 0.000 0.445 88 Q N 0.627 120.434 119.800 0.012 0.000 2.269 88 Q HA 0.128 4.468 4.340 -0.000 0.000 0.263 88 Q C -1.512 174.500 176.000 0.020 0.000 0.983 88 Q CA -0.381 55.432 55.803 0.016 0.000 0.777 88 Q CB 1.448 30.195 28.738 0.016 0.000 1.273 88 Q HN 0.113 nan 8.270 nan 0.000 0.440 89 N N 1.984 120.698 118.700 0.023 0.000 2.434 89 N HA -0.054 4.686 4.740 -0.000 0.000 0.268 89 N C 1.041 176.575 175.510 0.040 0.000 1.256 89 N CA 0.536 53.603 53.050 0.028 0.000 0.914 89 N CB 0.790 39.294 38.487 0.029 0.000 1.088 89 N HN 0.759 nan 8.380 nan 0.000 0.478 90 S N 4.181 119.903 115.700 0.038 0.000 2.356 90 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 90 S C 1.756 176.412 174.600 0.092 0.000 1.032 90 S CA 0.752 58.983 58.200 0.052 0.000 1.005 90 S CB -0.187 63.028 63.200 0.025 0.000 0.867 90 S HN 0.665 nan 8.310 nan 0.000 0.449 91 K N 1.182 121.629 120.400 0.077 0.000 2.097 91 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 91 K C 2.296 179.003 176.600 0.178 0.000 1.049 91 K CA 1.634 57.997 56.287 0.127 0.000 0.933 91 K CB -0.286 32.261 32.500 0.079 0.000 0.717 91 K HN 0.601 nan 8.250 nan 0.000 0.442 92 E N 0.430 120.694 120.200 0.106 0.000 2.110 92 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 92 E C 1.556 178.201 176.600 0.074 0.000 0.988 92 E CA 1.659 58.105 56.400 0.078 0.000 0.804 92 E CB -0.017 29.712 29.700 0.048 0.000 0.745 92 E HN 0.305 nan 8.360 nan 0.000 0.458 93 D N -0.401 120.054 120.400 0.090 0.000 2.178 93 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 93 D C 1.539 177.904 176.300 0.108 0.000 0.974 93 D CA 0.972 55.019 54.000 0.078 0.000 0.841 93 D CB -0.222 40.624 40.800 0.077 0.000 0.953 93 D HN 0.402 nan 8.370 nan 0.000 0.478 94 W N 1.492 122.785 121.300 -0.012 0.000 2.467 94 W HA -0.053 4.607 4.660 -0.000 0.000 0.275 94 W C 1.102 177.611 176.519 -0.016 0.000 1.239 94 W CA 0.801 58.136 57.345 -0.017 0.000 1.266 94 W CB -0.006 29.441 29.460 -0.023 0.000 1.112 94 W HN 0.040 nan 8.180 nan 0.000 0.576 95 E N 0.333 120.461 120.200 -0.120 0.000 2.152 95 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 95 E C 2.349 178.810 176.600 -0.232 0.000 0.983 95 E CA 1.325 57.583 56.400 -0.237 0.000 0.818 95 E CB -0.306 29.376 29.700 -0.031 0.000 0.758 95 E HN 0.053 nan 8.360 nan 0.000 0.467 96 S N 0.641 116.258 115.700 -0.138 0.000 2.345 96 S HA -0.117 4.353 4.470 -0.000 0.000 0.220 96 S C 1.984 176.490 174.600 -0.156 0.000 1.031 96 S CA 0.958 59.094 58.200 -0.107 0.000 0.996 96 S CB 0.048 63.218 63.200 -0.050 0.000 0.882 96 S HN 0.125 nan 8.310 nan 0.000 0.445 97 R N 0.249 120.641 120.500 -0.179 0.000 2.070 97 R HA -0.014 4.326 4.340 -0.000 0.000 0.233 97 R C 2.242 178.353 176.300 -0.316 0.000 1.137 97 R CA 1.531 57.516 56.100 -0.191 0.000 0.945 97 R CB -0.511 29.722 30.300 -0.113 0.000 0.845 97 R HN 0.367 nan 8.270 nan 0.000 0.430 98 I N 1.257 121.452 120.570 -0.626 0.000 2.361 98 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 98 I C 2.039 177.922 176.117 -0.391 0.000 1.133 98 I CA 1.436 62.310 61.300 -0.710 0.000 1.413 98 I CB -0.474 36.708 38.000 -1.364 0.000 1.073 98 I HN 0.144 nan 8.210 nan 0.000 0.424 99 R N 0.035 120.350 120.500 -0.309 0.000 2.092 99 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 99 R C 2.263 178.499 176.300 -0.107 0.000 1.119 99 R CA 1.395 57.396 56.100 -0.165 0.000 0.970 99 R CB -0.283 29.942 30.300 -0.125 0.000 0.864 99 R HN 0.374 nan 8.270 nan 0.000 0.440 100 A N 0.771 123.522 122.820 -0.115 0.000 1.930 100 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 100 A C 1.963 179.510 177.584 -0.061 0.000 1.175 100 A CA 1.109 53.102 52.037 -0.072 0.000 0.627 100 A CB -0.265 18.694 19.000 -0.068 0.000 0.815 100 A HN 0.309 nan 8.150 nan 0.000 0.443 101 Q N -0.845 118.901 119.800 -0.090 0.000 2.123 101 Q HA -0.088 4.252 4.340 -0.000 0.000 0.199 101 Q C 2.304 178.285 176.000 -0.031 0.000 0.966 101 Q CA 1.261 57.024 55.803 -0.067 0.000 0.845 101 Q CB -0.076 28.620 28.738 -0.070 0.000 0.907 101 Q HN 0.617 nan 8.270 nan 0.000 0.439 102 R N -0.551 119.928 120.500 -0.034 0.000 2.093 102 R HA -0.013 4.327 4.340 -0.000 0.000 0.224 102 R C 2.222 178.594 176.300 0.121 0.000 1.101 102 R CA 1.389 57.534 56.100 0.076 0.000 0.979 102 R CB -0.081 30.265 30.300 0.078 0.000 0.877 102 R HN 0.133 nan 8.270 nan 0.000 0.441 103 T N 1.105 115.691 114.554 0.053 0.000 2.833 103 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 103 T C 1.626 176.358 174.700 0.054 0.000 1.054 103 T CA 1.387 63.517 62.100 0.050 0.000 1.135 103 T CB -0.049 68.828 68.868 0.015 0.000 0.869 103 T HN 0.071 nan 8.240 nan 0.000 0.466 104 K N 1.536 121.959 120.400 0.037 0.000 1.985 104 K HA 0.084 4.404 4.320 -0.000 0.000 0.210 104 K C 2.004 178.647 176.600 0.072 0.000 1.047 104 K CA 1.314 57.619 56.287 0.029 0.000 0.932 104 K CB -0.784 31.713 32.500 -0.006 0.000 0.716 104 K HN 0.277 nan 8.250 nan 0.000 0.439 105 L N 0.248 121.541 121.223 0.117 0.000 2.265 105 L HA -0.094 4.246 4.340 -0.000 0.000 0.215 105 L C 2.665 179.746 176.870 0.352 0.000 1.117 105 L CA 1.110 56.087 54.840 0.229 0.000 0.782 105 L CB -0.338 41.857 42.059 0.226 0.000 0.914 105 L HN 0.242 nan 8.230 nan 0.000 0.441 106 R N 0.155 120.808 120.500 0.256 0.000 2.153 106 R HA -0.091 4.249 4.340 -0.000 0.000 0.218 106 R C 2.014 178.332 176.300 0.031 0.000 1.072 106 R CA 0.799 56.980 56.100 0.136 0.000 0.990 106 R CB 0.193 30.560 30.300 0.110 0.000 0.889 106 R HN 0.438 nan 8.270 nan 0.000 0.452 107 E N 0.341 120.569 120.200 0.045 0.000 2.051 107 E HA -0.124 4.226 4.350 -0.000 0.000 0.189 107 E C 2.022 178.629 176.600 0.011 0.000 0.979 107 E CA 0.811 57.220 56.400 0.014 0.000 0.803 107 E CB -0.021 29.688 29.700 0.015 0.000 0.761 107 E HN 0.258 nan 8.360 nan 0.000 0.451 108 L N 0.976 122.220 121.223 0.036 0.000 2.081 108 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 108 L C 2.783 179.666 176.870 0.021 0.000 1.080 108 L CA 1.256 56.117 54.840 0.034 0.000 0.754 108 L CB -0.410 41.684 42.059 0.058 0.000 0.893 108 L HN 0.126 nan 8.230 nan 0.000 0.433 109 R N 0.279 120.784 120.500 0.008 0.000 2.055 109 R HA -0.148 4.192 4.340 -0.000 0.000 0.228 109 R C 1.782 178.029 176.300 -0.088 0.000 1.143 109 R CA 1.780 57.837 56.100 -0.072 0.000 0.945 109 R CB -0.121 30.009 30.300 -0.284 0.000 0.841 109 R HN 0.300 nan 8.270 nan 0.000 0.429 110 D N 0.275 120.617 120.400 -0.096 0.000 2.309 110 D HA -0.169 4.471 4.640 -0.000 0.000 0.212 110 D C 1.379 177.652 176.300 -0.046 0.000 0.968 110 D CA 0.930 54.884 54.000 -0.077 0.000 0.882 110 D CB -0.047 40.711 40.800 -0.070 0.000 0.918 110 D HN 0.524 nan 8.370 nan 0.000 0.503 111 E N -0.171 120.010 120.200 -0.032 0.000 2.435 111 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 111 E C 1.302 177.891 176.600 -0.017 0.000 1.029 111 E CA 0.731 57.119 56.400 -0.020 0.000 0.865 111 E CB 0.175 29.869 29.700 -0.010 0.000 0.833 111 E HN 0.231 nan 8.360 nan 0.000 0.510 112 G N -0.063 108.725 108.800 -0.021 0.000 2.258 112 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.233 112 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.233 112 G C 1.149 176.046 174.900 -0.005 0.000 1.006 112 G CA 0.585 45.676 45.100 -0.015 0.000 0.620 112 G HN 0.343 nan 8.290 nan 0.000 0.511 113 T N 0.734 115.288 114.554 0.000 0.000 2.803 113 T HA 0.147 4.497 4.350 -0.000 0.000 0.269 113 T C 1.042 175.754 174.700 0.019 0.000 1.052 113 T CA 1.424 63.529 62.100 0.007 0.000 1.136 113 T CB 0.017 68.890 68.868 0.009 0.000 0.864 113 T HN 0.452 nan 8.240 nan 0.000 0.467 114 L N 0.981 122.222 121.223 0.031 0.000 2.381 114 L HA 0.473 4.813 4.340 -0.000 0.000 0.268 114 L C 0.153 177.053 176.870 0.050 0.000 0.997 114 L CA -1.007 53.869 54.840 0.059 0.000 0.818 114 L CB 2.112 44.240 42.059 0.116 0.000 1.310 114 L HN 0.026 nan 8.230 nan 0.000 0.416 115 S N -0.421 115.314 115.700 0.058 0.000 2.610 115 S HA 0.175 4.645 4.470 -0.000 0.000 0.273 115 S C 1.213 175.861 174.600 0.080 0.000 1.274 115 S CA -0.080 58.147 58.200 0.044 0.000 1.023 115 S CB 1.640 64.862 63.200 0.037 0.000 0.962 115 S HN 0.785 nan 8.310 nan 0.000 0.523 116 S N 2.840 118.566 115.700 0.043 0.000 2.389 116 S HA -0.245 4.225 4.470 -0.000 0.000 0.231 116 S C 1.791 176.485 174.600 0.157 0.000 1.052 116 S CA 1.886 60.128 58.200 0.069 0.000 1.053 116 S CB -1.658 61.550 63.200 0.015 0.000 0.886 116 S HN 0.912 nan 8.310 nan 0.000 0.456 117 S N 2.152 117.915 115.700 0.105 0.000 2.406 117 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 117 S C 2.068 176.736 174.600 0.114 0.000 1.020 117 S CA 1.010 59.270 58.200 0.099 0.000 0.965 117 S CB -0.517 62.722 63.200 0.066 0.000 0.798 117 S HN 0.734 nan 8.310 nan 0.000 0.488 118 Q N 0.083 119.954 119.800 0.120 0.000 2.083 118 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 118 Q C 1.980 178.072 176.000 0.153 0.000 0.969 118 Q CA 1.366 57.240 55.803 0.118 0.000 0.838 118 Q CB -0.440 28.356 28.738 0.096 0.000 0.900 118 Q HN 0.714 nan 8.270 nan 0.000 0.436 119 Y N 1.821 122.155 120.300 0.058 0.000 2.128 119 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 119 Y C 2.462 178.426 175.900 0.107 0.000 1.154 119 Y CA 1.796 59.937 58.100 0.068 0.000 1.149 119 Y CB -0.043 38.430 38.460 0.022 0.000 0.976 119 Y HN -0.110 nan 8.280 nan 0.000 0.505 120 R N 0.864 121.407 120.500 0.072 0.000 2.080 120 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 120 R C 2.023 178.340 176.300 0.029 0.000 1.137 120 R CA 2.229 58.330 56.100 0.001 0.000 0.943 120 R CB -1.131 29.226 30.300 0.095 0.000 0.846 120 R HN 0.577 nan 8.270 nan 0.000 0.431 121 D N -0.883 119.559 120.400 0.071 0.000 2.149 121 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 121 D C 1.771 178.143 176.300 0.120 0.000 0.990 121 D CA 1.333 55.390 54.000 0.095 0.000 0.839 121 D CB 0.046 40.913 40.800 0.111 0.000 0.948 121 D HN 0.270 nan 8.370 nan 0.000 0.460 122 L N -0.782 120.514 121.223 0.121 0.000 2.131 122 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 122 L C 2.106 179.061 176.870 0.142 0.000 1.087 122 L CA 0.659 55.611 54.840 0.187 0.000 0.767 122 L CB -0.524 41.617 42.059 0.136 0.000 0.917 122 L HN 0.188 nan 8.230 nan 0.000 0.441 123 Y N 1.211 121.398 120.300 -0.188 0.000 2.128 123 Y HA -0.308 4.242 4.550 -0.000 0.000 0.284 123 Y C 2.303 178.154 175.900 -0.082 0.000 1.154 123 Y CA 1.864 59.821 58.100 -0.238 0.000 1.149 123 Y CB -0.084 38.053 38.460 -0.539 0.000 0.976 123 Y HN 0.222 nan 8.280 nan 0.000 0.505 124 D N -0.076 120.394 120.400 0.117 0.000 2.144 124 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 124 D C 1.944 178.226 176.300 -0.030 0.000 0.978 124 D CA 1.273 55.304 54.000 0.051 0.000 0.833 124 D CB -0.160 40.689 40.800 0.081 0.000 0.961 124 D HN 0.409 nan 8.370 nan 0.000 0.470 125 K N 0.599 120.987 120.400 -0.019 0.000 2.148 125 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 125 K C 2.086 178.545 176.600 -0.234 0.000 1.050 125 K CA 0.838 57.038 56.287 -0.145 0.000 0.942 125 K CB 0.063 32.464 32.500 -0.165 0.000 0.724 125 K HN -0.001 nan 8.250 nan 0.000 0.446 126 A N 1.159 123.955 122.820 -0.040 0.000 1.858 126 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 126 A C 2.405 179.965 177.584 -0.040 0.000 1.190 126 A CA 1.866 53.912 52.037 0.015 0.000 0.617 126 A CB -1.244 17.784 19.000 0.047 0.000 0.827 126 A HN 0.407 nan 8.150 nan 0.000 0.443 127 G N -0.865 107.865 108.800 -0.116 0.000 2.501 127 G HA2 0.065 4.025 3.960 -0.000 0.000 0.220 127 G HA3 0.065 4.025 3.960 -0.000 0.000 0.220 127 G C 1.202 176.147 174.900 0.075 0.000 1.114 127 G CA 1.125 46.223 45.100 -0.003 0.000 0.757 127 G HN 0.805 nan 8.290 nan 0.000 0.559 128 G N -0.616 108.167 108.800 -0.028 0.000 3.141 128 G HA2 0.393 4.353 3.960 -0.000 0.000 0.218 128 G HA3 0.393 4.353 3.960 -0.000 0.000 0.218 128 G C 1.129 175.974 174.900 -0.092 0.000 1.170 128 G CA 0.379 45.435 45.100 -0.073 0.000 0.769 128 G HN 1.269 nan 8.290 nan 0.000 0.546 129 G N 0.403 109.204 108.800 0.002 0.000 2.246 129 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.273 129 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.273 129 G C 0.854 175.654 174.900 -0.167 0.000 1.055 129 G CA 0.443 45.561 45.100 0.031 0.000 0.851 129 G HN 0.395 nan 8.290 nan 0.000 0.500 130 E N -1.096 118.844 120.200 -0.433 0.000 2.216 130 E HA 0.078 4.428 4.350 -0.000 0.000 0.192 130 E C 0.637 176.751 176.600 -0.810 0.000 0.988 130 E CA 0.716 56.659 56.400 -0.761 0.000 0.834 130 E CB 0.075 29.035 29.700 -1.233 0.000 0.772 130 E HN 0.658 nan 8.360 nan 0.000 0.479 131 F N 0.622 120.526 119.950 -0.077 0.000 2.444 131 F HA 0.251 4.778 4.527 -0.000 0.000 0.342 131 F C 1.222 177.012 175.800 -0.018 0.000 1.121 131 F CA -0.995 56.966 58.000 -0.065 0.000 0.997 131 F CB 1.361 40.313 39.000 -0.081 0.000 1.130 131 F HN -0.301 nan 8.300 nan 0.000 0.454 132 D N 0.830 121.324 120.400 0.157 0.000 2.264 132 D HA -0.048 4.592 4.640 -0.000 0.000 0.208 132 D C 0.679 177.031 176.300 0.087 0.000 0.966 132 D CA 1.165 55.225 54.000 0.100 0.000 0.864 132 D CB 0.280 41.122 40.800 0.070 0.000 0.933 132 D HN 0.534 nan 8.370 nan 0.000 0.499 133 S N -2.381 113.375 115.700 0.094 0.000 2.683 133 S HA 0.207 4.677 4.470 -0.000 0.000 0.269 133 S C 0.723 175.333 174.600 0.017 0.000 1.165 133 S CA -0.674 57.551 58.200 0.042 0.000 0.840 133 S CB 1.243 64.459 63.200 0.025 0.000 1.169 133 S HN -0.204 nan 8.310 nan 0.000 0.490 134 V N 1.511 121.416 119.914 -0.015 0.000 2.261 134 V HA -0.103 4.017 4.120 -0.000 0.000 0.246 134 V C 3.114 179.180 176.094 -0.047 0.000 1.047 134 V CA 2.759 65.033 62.300 -0.043 0.000 1.015 134 V CB -1.620 30.182 31.823 -0.035 0.000 0.642 134 V HN 1.045 nan 8.190 nan 0.000 0.446 135 A N -0.314 122.493 122.820 -0.022 0.000 1.940 135 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 135 A C 1.997 179.576 177.584 -0.008 0.000 1.176 135 A CA 2.373 54.401 52.037 -0.014 0.000 0.631 135 A CB -0.771 18.228 19.000 -0.001 0.000 0.814 135 A HN 0.592 nan 8.150 nan 0.000 0.446 136 D N -1.250 119.157 120.400 0.012 0.000 2.264 136 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 136 D C 1.677 177.976 176.300 -0.003 0.000 0.966 136 D CA 0.879 54.912 54.000 0.055 0.000 0.864 136 D CB -0.033 40.834 40.800 0.112 0.000 0.933 136 D HN 0.339 nan 8.370 nan 0.000 0.499 137 L N 0.504 121.629 121.223 -0.164 0.000 2.102 137 L HA 0.063 4.403 4.340 -0.000 0.000 0.202 137 L C 1.773 178.498 176.870 -0.242 0.000 1.076 137 L CA 1.551 56.087 54.840 -0.506 0.000 0.761 137 L CB -0.434 41.315 42.059 -0.515 0.000 0.921 137 L HN -0.056 nan 8.230 nan 0.000 0.444 138 E N -0.428 119.698 120.200 -0.124 0.000 2.058 138 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 138 E C 2.285 178.867 176.600 -0.030 0.000 0.997 138 E CA 1.378 57.738 56.400 -0.066 0.000 0.801 138 E CB -0.205 29.470 29.700 -0.043 0.000 0.746 138 E HN 0.422 nan 8.360 nan 0.000 0.450 139 R N -0.094 120.405 120.500 -0.001 0.000 2.096 139 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 139 R C 2.388 178.721 176.300 0.056 0.000 1.139 139 R CA 1.754 57.873 56.100 0.031 0.000 0.952 139 R CB -0.493 29.841 30.300 0.056 0.000 0.854 139 R HN 0.272 nan 8.270 nan 0.000 0.436 140 Y N 1.318 121.592 120.300 -0.042 0.000 2.181 140 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 140 Y C 2.012 177.895 175.900 -0.028 0.000 1.146 140 Y CA 1.416 59.513 58.100 -0.004 0.000 1.164 140 Y CB -0.228 38.253 38.460 0.034 0.000 0.982 140 Y HN -0.017 nan 8.280 nan 0.000 0.515 141 I N 0.162 120.699 120.570 -0.055 0.000 2.264 141 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 141 I C 0.671 176.709 176.117 -0.132 0.000 1.111 141 I CA 1.484 62.716 61.300 -0.114 0.000 1.382 141 I CB -0.469 37.499 38.000 -0.053 0.000 1.060 141 I HN 0.167 nan 8.210 nan 0.000 0.418 142 D N 2.272 122.617 120.400 -0.092 0.000 2.644 142 D HA 0.324 4.964 4.640 -0.000 0.000 0.252 142 D C 0.738 176.980 176.300 -0.097 0.000 1.254 142 D CA 0.679 54.635 54.000 -0.074 0.000 0.884 142 D CB -0.529 40.246 40.800 -0.041 0.000 1.034 142 D HN 0.363 nan 8.370 nan 0.000 0.473 143 A N 0.000 122.721 122.820 -0.166 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.929 52.037 -0.181 0.000 0.836 143 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486