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 2otl_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 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 D N 2.252 122.656 120.400 0.007 0.000 2.389 2 D HA 0.396 5.036 4.640 -0.000 0.000 0.256 2 D C 0.478 176.798 176.300 0.032 0.000 1.239 2 D CA -0.817 53.194 54.000 0.018 0.000 0.925 2 D CB 0.640 41.447 40.800 0.012 0.000 1.145 2 D HN 0.598 nan 8.370 nan 0.000 0.542 3 L N 2.419 123.680 121.223 0.063 0.000 2.629 3 L HA 0.092 4.432 4.340 -0.000 0.000 0.230 3 L C 2.002 178.969 176.870 0.162 0.000 1.151 3 L CA 0.003 54.916 54.840 0.122 0.000 0.924 3 L CB -0.224 41.961 42.059 0.211 0.000 1.137 3 L HN 0.311 nan 8.230 nan 0.000 0.457 4 S N 0.310 116.061 115.700 0.085 0.000 2.399 4 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 4 S C 2.137 176.777 174.600 0.066 0.000 1.022 4 S CA 0.934 59.170 58.200 0.060 0.000 0.983 4 S CB -0.135 63.081 63.200 0.027 0.000 0.803 4 S HN 0.416 nan 8.310 nan 0.000 0.480 5 A N 1.311 124.169 122.820 0.064 0.000 1.929 5 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 5 A C 2.283 179.916 177.584 0.082 0.000 1.176 5 A CA 1.304 53.373 52.037 0.054 0.000 0.628 5 A CB -0.698 18.322 19.000 0.034 0.000 0.816 5 A HN 0.477 nan 8.150 nan 0.000 0.444 6 Q N 0.220 120.090 119.800 0.118 0.000 2.084 6 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 6 Q C 2.022 178.213 176.000 0.319 0.000 0.978 6 Q CA 1.483 57.382 55.803 0.159 0.000 0.844 6 Q CB -0.165 28.616 28.738 0.073 0.000 0.898 6 Q HN 0.429 nan 8.270 nan 0.000 0.426 7 K N 0.244 120.851 120.400 0.344 0.000 2.113 7 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 7 K C 2.023 178.670 176.600 0.078 0.000 1.047 7 K CA 1.277 57.646 56.287 0.136 0.000 0.928 7 K CB -0.197 32.262 32.500 -0.069 0.000 0.716 7 K HN 0.193 nan 8.250 nan 0.000 0.446 8 R N 0.827 121.370 120.500 0.072 0.000 2.090 8 R HA -0.012 4.328 4.340 -0.000 0.000 0.228 8 R C 2.401 178.736 176.300 0.059 0.000 1.110 8 R CA 0.687 56.815 56.100 0.046 0.000 0.973 8 R CB -0.087 30.233 30.300 0.034 0.000 0.869 8 R HN 0.082 nan 8.270 nan 0.000 0.440 9 L N 0.251 121.520 121.223 0.078 0.000 2.056 9 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 9 L C 2.734 179.654 176.870 0.085 0.000 1.078 9 L CA 1.216 56.097 54.840 0.068 0.000 0.749 9 L CB -0.567 41.526 42.059 0.058 0.000 0.901 9 L HN 0.290 nan 8.230 nan 0.000 0.433 10 A N 0.259 123.161 122.820 0.138 0.000 1.883 10 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 10 A C 2.532 180.179 177.584 0.105 0.000 1.186 10 A CA 1.851 53.985 52.037 0.161 0.000 0.624 10 A CB -0.796 18.394 19.000 0.317 0.000 0.822 10 A HN 0.403 nan 8.150 nan 0.000 0.444 11 A N -0.542 122.324 122.820 0.076 0.000 1.978 11 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 11 A C 1.822 179.430 177.584 0.040 0.000 1.170 11 A CA 2.279 54.343 52.037 0.045 0.000 0.636 11 A CB -0.622 18.392 19.000 0.023 0.000 0.810 11 A HN 0.581 nan 8.150 nan 0.000 0.448 12 D N -1.349 119.076 120.400 0.042 0.000 2.120 12 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 12 D C 1.895 178.215 176.300 0.034 0.000 0.972 12 D CA 1.227 55.246 54.000 0.033 0.000 0.837 12 D CB -0.035 40.782 40.800 0.029 0.000 0.989 12 D HN 0.114 nan 8.370 nan 0.000 0.469 13 V N 0.303 120.242 119.914 0.042 0.000 2.261 13 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 13 V C 2.104 178.222 176.094 0.042 0.000 1.047 13 V CA 1.465 63.788 62.300 0.040 0.000 1.015 13 V CB -0.410 31.439 31.823 0.043 0.000 0.642 13 V HN 0.284 nan 8.190 nan 0.000 0.446 14 L N 0.070 121.325 121.223 0.053 0.000 2.465 14 L HA 0.022 4.362 4.340 -0.000 0.000 0.224 14 L C 1.074 177.967 176.870 0.039 0.000 1.145 14 L CA 1.287 56.159 54.840 0.052 0.000 0.834 14 L CB -0.820 41.282 42.059 0.071 0.000 0.944 14 L HN 0.658 nan 8.230 nan 0.000 0.451 15 D N -0.150 120.270 120.400 0.034 0.000 3.082 15 D HA -0.176 4.464 4.640 -0.000 0.000 0.234 15 D C -0.781 175.533 176.300 0.023 0.000 1.159 15 D CA 0.282 54.297 54.000 0.025 0.000 0.875 15 D CB -0.248 40.564 40.800 0.021 0.000 0.946 15 D HN -0.051 nan 8.370 nan 0.000 0.411 16 V N 1.027 120.956 119.914 0.024 0.000 3.225 16 V HA 0.738 4.858 4.120 -0.000 0.000 0.293 16 V C 0.855 176.957 176.094 0.014 0.000 1.405 16 V CA -0.361 61.950 62.300 0.019 0.000 1.038 16 V CB 2.054 33.892 31.823 0.026 0.000 1.123 16 V HN 0.502 nan 8.190 nan 0.000 0.447 17 G N 1.637 110.442 108.800 0.008 0.000 2.380 17 G HA2 0.196 4.156 3.960 -0.000 0.000 0.242 17 G HA3 0.196 4.156 3.960 -0.000 0.000 0.242 17 G C 0.605 175.501 174.900 -0.006 0.000 1.298 17 G CA 0.080 45.181 45.100 0.001 0.000 0.878 17 G HN 0.909 nan 8.290 nan 0.000 0.542 18 K N 1.564 121.957 120.400 -0.013 0.000 2.127 18 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 18 K C 1.909 178.476 176.600 -0.055 0.000 1.047 18 K CA 1.560 57.827 56.287 -0.033 0.000 0.927 18 K CB 0.006 32.486 32.500 -0.033 0.000 0.716 18 K HN 0.492 nan 8.250 nan 0.000 0.450 19 N N 0.627 119.305 118.700 -0.037 0.000 2.550 19 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 19 N C 1.218 176.714 175.510 -0.023 0.000 1.110 19 N CA 0.645 53.672 53.050 -0.037 0.000 0.912 19 N CB 0.160 38.633 38.487 -0.023 0.000 0.968 19 N HN 0.250 nan 8.380 nan 0.000 0.448 20 R N 0.621 121.114 120.500 -0.013 0.000 2.290 20 R HA 0.082 4.422 4.340 -0.000 0.000 0.197 20 R C 0.637 176.955 176.300 0.031 0.000 0.913 20 R CA -0.063 56.042 56.100 0.010 0.000 1.040 20 R CB 0.490 30.797 30.300 0.011 0.000 0.992 20 R HN 0.014 nan 8.270 nan 0.000 0.500 21 V N -0.875 119.036 119.914 -0.006 0.000 2.555 21 V HA 0.229 4.349 4.120 -0.000 0.000 0.286 21 V C -0.736 175.353 176.094 -0.008 0.000 1.044 21 V CA -0.785 61.520 62.300 0.010 0.000 1.026 21 V CB 0.733 32.530 31.823 -0.042 0.000 0.981 21 V HN 0.249 nan 8.190 nan 0.000 0.480 22 W N 6.406 127.665 121.300 -0.068 0.000 2.666 22 W HA 0.775 5.435 4.660 0.000 0.000 0.334 22 W C -1.661 174.997 176.519 0.233 0.000 1.051 22 W CA -1.219 56.112 57.345 -0.025 0.000 1.224 22 W CB 1.880 31.354 29.460 0.025 0.000 1.405 22 W HN 0.535 nan 8.180 nan 0.000 0.513 23 F N 5.048 124.579 119.950 -0.698 0.000 2.482 23 F HA 0.233 4.760 4.527 -0.000 0.000 0.331 23 F C 0.475 175.368 175.800 -1.512 0.000 1.115 23 F CA -1.919 55.611 58.000 -0.783 0.000 0.955 23 F CB 1.184 39.939 39.000 -0.408 0.000 1.136 23 F HN 0.325 nan 8.300 nan 0.000 0.452 24 N N 4.944 122.963 118.700 -1.135 0.000 2.438 24 N HA 0.056 4.796 4.740 -0.000 0.000 0.267 24 N C -1.874 173.389 175.510 -0.411 0.000 1.222 24 N CA -0.936 51.559 53.050 -0.925 0.000 0.930 24 N CB 1.377 39.679 38.487 -0.307 0.000 1.083 24 N HN 0.202 nan 8.380 nan 0.000 0.476 25 P HA -0.100 nan 4.420 nan 0.000 0.222 25 P C 0.034 177.293 177.300 -0.069 0.000 1.142 25 P CA 1.309 64.339 63.100 -0.116 0.000 0.788 25 P CB 0.313 31.998 31.700 -0.025 0.000 0.767 26 E N -1.504 118.660 120.200 -0.060 0.000 2.476 26 E HA 0.120 4.470 4.350 -0.000 0.000 0.199 26 E C 0.949 177.518 176.600 -0.052 0.000 1.021 26 E CA 0.045 56.425 56.400 -0.034 0.000 0.907 26 E CB 0.223 29.923 29.700 0.000 0.000 0.974 26 E HN 0.218 nan 8.360 nan 0.000 0.489 27 R N 0.728 121.174 120.500 -0.091 0.000 2.700 27 R HA 0.198 4.538 4.340 -0.000 0.000 0.377 27 R C 1.007 177.223 176.300 -0.139 0.000 1.130 27 R CA -0.048 55.990 56.100 -0.103 0.000 1.055 27 R CB 0.389 30.628 30.300 -0.102 0.000 1.387 27 R HN 0.137 nan 8.270 nan 0.000 0.580 28 Q N 0.212 119.942 119.800 -0.117 0.000 2.020 28 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 28 Q C 2.149 178.086 176.000 -0.105 0.000 0.982 28 Q CA 1.831 57.566 55.803 -0.114 0.000 0.838 28 Q CB -0.150 28.548 28.738 -0.066 0.000 0.899 28 Q HN 0.498 nan 8.270 nan 0.000 0.423 29 G N 1.442 110.197 108.800 -0.075 0.000 2.503 29 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.221 29 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.221 29 G C 1.003 175.858 174.900 -0.075 0.000 1.131 29 G CA 1.327 46.389 45.100 -0.063 0.000 0.756 29 G HN 0.298 nan 8.290 nan 0.000 0.572 30 D N 0.467 120.814 120.400 -0.089 0.000 2.103 30 D HA -0.039 4.601 4.640 -0.000 0.000 0.199 30 D C 2.613 178.836 176.300 -0.128 0.000 0.978 30 D CA 0.588 54.532 54.000 -0.093 0.000 0.829 30 D CB -0.031 40.716 40.800 -0.088 0.000 0.981 30 D HN 0.369 nan 8.370 nan 0.000 0.464 31 I N 1.635 122.091 120.570 -0.190 0.000 2.361 31 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 31 I C 2.612 178.610 176.117 -0.197 0.000 1.133 31 I CA 0.627 61.760 61.300 -0.278 0.000 1.413 31 I CB -0.230 37.465 38.000 -0.509 0.000 1.073 31 I HN -0.102 nan 8.210 nan 0.000 0.424 32 A N 0.437 123.174 122.820 -0.137 0.000 1.978 32 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 32 A C 1.831 179.375 177.584 -0.067 0.000 1.170 32 A CA 1.917 53.904 52.037 -0.083 0.000 0.636 32 A CB -0.445 18.520 19.000 -0.059 0.000 0.810 32 A HN 0.356 nan 8.150 nan 0.000 0.448 33 D N -0.042 120.315 120.400 -0.071 0.000 2.347 33 D HA 0.196 4.836 4.640 -0.000 0.000 0.213 33 D C 0.825 177.092 176.300 -0.055 0.000 0.985 33 D CA 0.830 54.797 54.000 -0.054 0.000 0.879 33 D CB -0.210 40.561 40.800 -0.049 0.000 0.919 33 D HN 0.394 nan 8.370 nan 0.000 0.526 34 A N 1.216 123.991 122.820 -0.076 0.000 2.438 34 A HA 0.144 4.464 4.320 -0.000 0.000 0.280 34 A C 1.076 178.631 177.584 -0.048 0.000 1.160 34 A CA -0.082 51.913 52.037 -0.070 0.000 0.821 34 A CB 0.027 18.964 19.000 -0.106 0.000 1.101 34 A HN -0.018 nan 8.150 nan 0.000 0.515 35 I N 1.779 122.330 120.570 -0.032 0.000 2.947 35 I HA 0.010 4.180 4.170 -0.000 0.000 0.263 35 I C 1.723 177.833 176.117 -0.012 0.000 1.130 35 I CA 1.630 62.919 61.300 -0.019 0.000 1.448 35 I CB -0.848 37.143 38.000 -0.015 0.000 1.222 35 I HN 0.700 nan 8.210 nan 0.000 0.453 36 T N -1.387 113.159 114.554 -0.012 0.000 2.902 36 T HA 0.297 4.647 4.350 -0.000 0.000 0.280 36 T C 1.197 175.894 174.700 -0.004 0.000 0.992 36 T CA -0.455 61.642 62.100 -0.006 0.000 1.015 36 T CB 1.681 70.546 68.868 -0.006 0.000 1.044 36 T HN 0.051 nan 8.240 nan 0.000 0.520 37 R N 0.118 120.620 120.500 0.003 0.000 2.120 37 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 37 R C 2.303 178.606 176.300 0.005 0.000 1.123 37 R CA 1.423 57.528 56.100 0.008 0.000 0.975 37 R CB -0.289 30.018 30.300 0.012 0.000 0.866 37 R HN 0.749 nan 8.270 nan 0.000 0.446 38 E N 0.745 120.946 120.200 0.001 0.000 2.150 38 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 38 E C 1.161 177.758 176.600 -0.006 0.000 0.985 38 E CA 1.360 57.759 56.400 -0.000 0.000 0.814 38 E CB -0.015 29.684 29.700 -0.001 0.000 0.752 38 E HN 0.210 nan 8.360 nan 0.000 0.466 39 D N -0.681 119.711 120.400 -0.013 0.000 2.144 39 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 39 D C 1.953 178.235 176.300 -0.031 0.000 0.978 39 D CA 0.800 54.786 54.000 -0.024 0.000 0.833 39 D CB -0.142 40.639 40.800 -0.032 0.000 0.961 39 D HN 0.107 nan 8.370 nan 0.000 0.470 40 V N 1.421 121.321 119.914 -0.023 0.000 2.261 40 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 40 V C 2.498 178.591 176.094 -0.003 0.000 1.047 40 V CA 1.589 63.877 62.300 -0.020 0.000 1.015 40 V CB -0.373 31.454 31.823 0.007 0.000 0.642 40 V HN 0.132 nan 8.190 nan 0.000 0.446 41 R N -0.163 120.341 120.500 0.008 0.000 2.103 41 R HA -0.254 4.086 4.340 -0.000 0.000 0.242 41 R C 2.354 178.660 176.300 0.010 0.000 1.142 41 R CA 1.947 58.056 56.100 0.015 0.000 0.960 41 R CB -0.421 29.887 30.300 0.013 0.000 0.858 41 R HN 0.647 nan 8.270 nan 0.000 0.439 42 E N 1.019 121.219 120.200 -0.001 0.000 2.085 42 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 42 E C 1.919 178.516 176.600 -0.005 0.000 0.994 42 E CA 0.983 57.380 56.400 -0.004 0.000 0.801 42 E CB 0.034 29.727 29.700 -0.012 0.000 0.743 42 E HN 0.311 nan 8.360 nan 0.000 0.453 43 L N 0.006 121.218 121.223 -0.017 0.000 2.179 43 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 43 L C 2.409 179.287 176.870 0.014 0.000 1.096 43 L CA 0.244 55.069 54.840 -0.024 0.000 0.779 43 L CB -0.066 41.946 42.059 -0.079 0.000 0.922 43 L HN 0.090 nan 8.230 nan 0.000 0.443 44 V N -0.205 119.727 119.914 0.029 0.000 2.295 44 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 44 V C 2.098 178.225 176.094 0.055 0.000 1.049 44 V CA 1.873 64.210 62.300 0.062 0.000 1.024 44 V CB -0.462 31.398 31.823 0.061 0.000 0.648 44 V HN 0.437 nan 8.190 nan 0.000 0.447 45 D N 0.027 120.448 120.400 0.036 0.000 2.144 45 D HA -0.166 4.474 4.640 -0.000 0.000 0.199 45 D C 2.062 178.381 176.300 0.032 0.000 0.984 45 D CA 1.203 55.221 54.000 0.030 0.000 0.834 45 D CB -0.199 40.613 40.800 0.020 0.000 0.955 45 D HN 0.567 nan 8.370 nan 0.000 0.465 46 E N -0.225 119.993 120.200 0.030 0.000 2.516 46 E HA 0.091 4.441 4.350 -0.000 0.000 0.199 46 E C 1.266 177.900 176.600 0.056 0.000 1.069 46 E CA 0.370 56.789 56.400 0.032 0.000 0.876 46 E CB 0.078 29.789 29.700 0.017 0.000 0.843 46 E HN 0.316 nan 8.360 nan 0.000 0.530 47 G N 0.781 109.626 108.800 0.076 0.000 2.184 47 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.264 47 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.264 47 G C 1.066 176.088 174.900 0.204 0.000 0.975 47 G CA 0.426 45.599 45.100 0.122 0.000 0.642 47 G HN 0.448 nan 8.290 nan 0.000 0.536 48 A N -0.757 122.144 122.820 0.135 0.000 2.015 48 A HA 0.511 4.831 4.320 -0.000 0.000 0.219 48 A C 1.163 178.824 177.584 0.129 0.000 1.163 48 A CA 1.350 53.445 52.037 0.097 0.000 0.646 48 A CB 0.024 19.010 19.000 -0.023 0.000 0.806 48 A HN 0.803 nan 8.150 nan 0.000 0.448 49 I N -0.752 119.935 120.570 0.195 0.000 2.509 49 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 49 I C -0.578 175.754 176.117 0.358 0.000 1.020 49 I CA -0.423 61.061 61.300 0.307 0.000 1.088 49 I CB 1.966 40.090 38.000 0.207 0.000 1.267 49 I HN 0.258 nan 8.210 nan 0.000 0.430 50 Q N 3.110 123.192 119.800 0.470 0.000 2.553 50 Q HA 0.781 5.121 4.340 -0.000 0.000 0.293 50 Q C -1.320 174.814 176.000 0.225 0.000 1.038 50 Q CA -0.925 55.051 55.803 0.287 0.000 0.777 50 Q CB 2.951 31.804 28.738 0.192 0.000 1.487 50 Q HN 0.748 nan 8.270 nan 0.000 0.426 51 A N 1.379 124.264 122.820 0.109 0.000 2.304 51 A HA 0.538 4.858 4.320 -0.000 0.000 0.314 51 A C -1.001 176.595 177.584 0.020 0.000 1.187 51 A CA -0.596 51.485 52.037 0.072 0.000 0.810 51 A CB 0.562 19.594 19.000 0.053 0.000 1.183 51 A HN 0.548 nan 8.150 nan 0.000 0.487 52 K N 1.692 122.100 120.400 0.014 0.000 2.355 52 K HA 0.214 4.534 4.320 -0.000 0.000 0.270 52 K C -0.606 175.982 176.600 -0.021 0.000 1.003 52 K CA -0.266 56.004 56.287 -0.028 0.000 0.957 52 K CB 0.475 32.962 32.500 -0.021 0.000 0.939 52 K HN 0.645 nan 8.250 nan 0.000 0.482 53 D N 2.484 122.863 120.400 -0.035 0.000 2.414 53 D HA -0.012 4.628 4.640 -0.000 0.000 0.242 53 D C -0.149 176.141 176.300 -0.017 0.000 1.129 53 D CA 0.120 54.105 54.000 -0.025 0.000 0.885 53 D CB 0.638 41.419 40.800 -0.032 0.000 1.198 53 D HN 0.314 nan 8.370 nan 0.000 0.437 54 K N 0.848 121.241 120.400 -0.011 0.000 2.201 54 K HA 0.284 4.604 4.320 -0.000 0.000 0.278 54 K C 0.135 176.730 176.600 -0.009 0.000 1.027 54 K CA -0.892 55.390 56.287 -0.008 0.000 0.909 54 K CB 1.837 34.335 32.500 -0.004 0.000 1.062 54 K HN 0.175 nan 8.250 nan 0.000 0.465 55 K N 1.585 121.980 120.400 -0.008 0.000 2.319 55 K HA 0.190 4.510 4.320 -0.000 0.000 0.265 55 K C -0.477 176.120 176.600 -0.006 0.000 1.000 55 K CA -0.228 56.054 56.287 -0.007 0.000 0.943 55 K CB 0.651 33.147 32.500 -0.007 0.000 0.950 55 K HN 0.884 nan 8.250 nan 0.000 0.485 56 G N 2.354 111.151 108.800 -0.005 0.000 2.662 56 G HA2 0.215 4.175 3.960 -0.000 0.000 0.302 56 G HA3 0.215 4.175 3.960 -0.000 0.000 0.302 56 G C -1.401 173.497 174.900 -0.004 0.000 1.389 56 G CA -0.837 44.260 45.100 -0.004 0.000 0.998 56 G HN 0.633 nan 8.290 nan 0.000 0.502 57 N N 0.802 119.501 118.700 -0.003 0.000 2.483 57 N HA 0.204 4.944 4.740 -0.000 0.000 0.264 57 N C 0.445 175.953 175.510 -0.002 0.000 1.197 57 N CA 0.122 53.171 53.050 -0.002 0.000 0.927 57 N CB 1.144 39.630 38.487 -0.001 0.000 1.065 57 N HN 0.321 nan 8.380 nan 0.000 0.461 58 S N 2.012 117.711 115.700 -0.002 0.000 2.498 58 S HA 0.091 4.561 4.470 -0.000 0.000 0.281 58 S C 1.261 175.861 174.600 -0.001 0.000 1.265 58 S CA -0.244 57.954 58.200 -0.003 0.000 1.071 58 S CB 0.575 63.773 63.200 -0.003 0.000 0.894 58 S HN 0.377 nan 8.310 nan 0.000 0.491 59 R N 2.268 122.767 120.500 -0.001 0.000 2.426 59 R HA 0.099 4.439 4.340 -0.000 0.000 0.263 59 R C 2.035 178.335 176.300 -0.001 0.000 0.961 59 R CA -0.010 56.090 56.100 -0.000 0.000 1.086 59 R CB -0.099 30.201 30.300 -0.000 0.000 1.186 59 R HN 0.784 nan 8.270 nan 0.000 0.537 60 G N 1.384 110.184 108.800 -0.002 0.000 2.453 60 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.215 60 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.215 60 G C 1.360 176.259 174.900 -0.001 0.000 1.201 60 G CA 0.305 45.404 45.100 -0.002 0.000 0.784 60 G HN 0.255 nan 8.290 nan 0.000 0.545 61 R N 0.661 121.161 120.500 0.000 0.000 2.127 61 R HA -0.006 4.334 4.340 -0.000 0.000 0.238 61 R C 2.931 179.233 176.300 0.004 0.000 1.134 61 R CA 1.077 57.179 56.100 0.002 0.000 0.975 61 R CB -0.349 29.953 30.300 0.003 0.000 0.865 61 R HN 0.373 nan 8.270 nan 0.000 0.447 62 A N 1.330 124.153 122.820 0.004 0.000 1.873 62 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 62 A C 2.087 179.674 177.584 0.006 0.000 1.186 62 A CA 1.129 53.170 52.037 0.006 0.000 0.616 62 A CB -0.324 18.679 19.000 0.005 0.000 0.823 62 A HN 0.201 nan 8.150 nan 0.000 0.442 63 R N -0.233 120.269 120.500 0.003 0.000 2.091 63 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 63 R C 2.159 178.460 176.300 0.000 0.000 1.136 63 R CA 1.611 57.712 56.100 0.001 0.000 0.959 63 R CB -0.346 29.953 30.300 -0.002 0.000 0.856 63 R HN 0.678 nan 8.270 nan 0.000 0.437 64 E N 0.186 120.386 120.200 -0.000 0.000 2.058 64 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 64 E C 2.133 178.737 176.600 0.006 0.000 0.997 64 E CA 1.048 57.447 56.400 -0.002 0.000 0.801 64 E CB -0.102 29.598 29.700 -0.001 0.000 0.746 64 E HN 0.235 nan 8.360 nan 0.000 0.450 65 R N 0.955 121.462 120.500 0.012 0.000 2.073 65 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 65 R C 2.298 178.612 176.300 0.024 0.000 1.134 65 R CA 1.685 57.798 56.100 0.022 0.000 0.952 65 R CB -0.045 30.267 30.300 0.020 0.000 0.850 65 R HN 0.208 nan 8.270 nan 0.000 0.433 66 Q N 0.067 119.877 119.800 0.017 0.000 2.152 66 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 66 Q C 2.026 178.038 176.000 0.020 0.000 0.985 66 Q CA 1.962 57.775 55.803 0.017 0.000 0.863 66 Q CB 0.027 28.772 28.738 0.011 0.000 0.904 66 Q HN 0.359 nan 8.270 nan 0.000 0.422 67 K N 0.327 120.734 120.400 0.012 0.000 2.001 67 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 67 K C 2.068 178.683 176.600 0.025 0.000 1.048 67 K CA 0.873 57.165 56.287 0.008 0.000 0.932 67 K CB 0.010 32.498 32.500 -0.020 0.000 0.715 67 K HN 0.018 nan 8.250 nan 0.000 0.437 68 K N 1.066 121.480 120.400 0.024 0.000 2.044 68 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 68 K C 2.137 178.784 176.600 0.079 0.000 1.049 68 K CA 1.464 57.781 56.287 0.051 0.000 0.927 68 K CB -0.297 32.253 32.500 0.084 0.000 0.713 68 K HN 0.216 nan 8.250 nan 0.000 0.443 69 R N 0.355 120.895 120.500 0.067 0.000 2.092 69 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 69 R C 2.383 178.707 176.300 0.040 0.000 1.119 69 R CA 1.132 57.267 56.100 0.059 0.000 0.970 69 R CB -0.380 29.946 30.300 0.044 0.000 0.864 69 R HN 0.191 nan 8.270 nan 0.000 0.440 70 A N 0.328 123.172 122.820 0.041 0.000 1.969 70 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 70 A C 1.785 179.391 177.584 0.036 0.000 1.169 70 A CA 0.838 52.895 52.037 0.033 0.000 0.635 70 A CB -0.454 18.567 19.000 0.036 0.000 0.810 70 A HN 0.427 nan 8.150 nan 0.000 0.445 71 Y N -0.147 120.095 120.300 -0.097 0.000 2.546 71 Y HA 0.299 4.849 4.550 -0.000 0.000 0.287 71 Y C 1.540 177.345 175.900 -0.158 0.000 1.158 71 Y CA 0.579 58.582 58.100 -0.162 0.000 1.307 71 Y CB 0.004 38.298 38.460 -0.276 0.000 1.036 71 Y HN 0.443 nan 8.280 nan 0.000 0.532 72 G N -0.799 107.931 108.800 -0.117 0.000 2.179 72 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 72 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 72 G C -0.121 174.929 174.900 0.250 0.000 0.990 72 G CA 0.139 45.227 45.100 -0.019 0.000 0.646 72 G HN 0.432 nan 8.290 nan 0.000 0.517 73 H N -0.369 118.732 119.070 0.053 0.000 2.523 73 H HA 0.674 5.230 4.556 -0.000 0.000 0.345 73 H C 1.261 176.616 175.328 0.045 0.000 1.261 73 H CA 0.022 56.109 56.048 0.064 0.000 1.343 73 H CB 0.360 30.194 29.762 0.119 0.000 1.650 73 H HN 0.315 nan 8.280 nan 0.000 0.591 74 Q N -0.563 119.334 119.800 0.161 0.000 2.494 74 Q HA -0.206 4.134 4.340 -0.000 0.000 0.272 74 Q C -0.411 175.625 176.000 0.061 0.000 1.145 74 Q CA 0.863 56.719 55.803 0.088 0.000 0.943 74 Q CB -0.876 27.915 28.738 0.088 0.000 1.338 74 Q HN 0.560 nan 8.270 nan 0.000 0.492 75 K N -0.792 119.640 120.400 0.054 0.000 2.826 75 K HA 0.247 4.567 4.320 -0.000 0.000 0.206 75 K C 0.527 177.139 176.600 0.021 0.000 1.116 75 K CA 0.261 56.569 56.287 0.035 0.000 1.045 75 K CB 1.212 33.734 32.500 0.038 0.000 0.758 75 K HN 0.229 nan 8.250 nan 0.000 0.465 76 G N 0.287 109.095 108.800 0.014 0.000 2.616 76 G HA2 0.292 4.252 3.960 -0.000 0.000 0.268 76 G HA3 0.292 4.252 3.960 -0.000 0.000 0.268 76 G C 1.121 176.023 174.900 0.004 0.000 1.213 76 G CA 0.009 45.111 45.100 0.003 0.000 0.926 76 G HN 0.132 nan 8.290 nan 0.000 0.523 77 A N -0.274 122.546 122.820 0.000 0.000 1.958 77 A HA -0.043 4.277 4.320 -0.000 0.000 0.221 77 A C 2.448 180.033 177.584 0.002 0.000 1.178 77 A CA 2.418 54.456 52.037 0.001 0.000 0.642 77 A CB -0.925 18.075 19.000 -0.001 0.000 0.816 77 A HN 1.236 nan 8.150 nan 0.000 0.453 78 G N -2.044 106.757 108.800 0.002 0.000 2.848 78 G HA2 0.183 4.143 3.960 -0.000 0.000 0.208 78 G HA3 0.183 4.143 3.960 -0.000 0.000 0.208 78 G C 1.137 176.040 174.900 0.005 0.000 1.152 78 G CA 0.963 46.064 45.100 0.003 0.000 0.789 78 G HN 0.471 nan 8.290 nan 0.000 0.531 79 S N -0.747 114.957 115.700 0.007 0.000 2.578 79 S HA 0.241 4.711 4.470 -0.000 0.000 0.228 79 S C 0.924 175.531 174.600 0.010 0.000 1.022 79 S CA -0.523 57.684 58.200 0.011 0.000 0.967 79 S CB 0.621 63.830 63.200 0.016 0.000 0.914 79 S HN 0.326 nan 8.310 nan 0.000 0.515 80 R N 1.021 121.526 120.500 0.008 0.000 2.349 80 R HA 0.419 4.759 4.340 -0.000 0.000 0.299 80 R C 0.403 176.706 176.300 0.006 0.000 1.027 80 R CA -0.248 55.856 56.100 0.008 0.000 0.958 80 R CB 0.816 31.120 30.300 0.007 0.000 1.047 80 R HN -0.111 nan 8.270 nan 0.000 0.468 81 K N 0.814 121.218 120.400 0.006 0.000 2.403 81 K HA 0.193 4.513 4.320 -0.000 0.000 0.199 81 K C 0.599 177.201 176.600 0.004 0.000 1.199 81 K CA 0.465 56.755 56.287 0.005 0.000 0.924 81 K CB 0.692 33.195 32.500 0.005 0.000 1.137 81 K HN 0.702 nan 8.250 nan 0.000 0.510 82 G N 0.677 109.480 108.800 0.005 0.000 2.451 82 G HA2 0.300 4.260 3.960 -0.000 0.000 0.303 82 G HA3 0.300 4.260 3.960 -0.000 0.000 0.303 82 G C -0.811 174.092 174.900 0.004 0.000 1.166 82 G CA -0.379 44.724 45.100 0.004 0.000 0.884 82 G HN 0.031 nan 8.290 nan 0.000 0.514 83 K N -0.060 120.342 120.400 0.003 0.000 2.344 83 K HA 0.345 4.665 4.320 -0.000 0.000 0.260 83 K C 1.549 178.151 176.600 0.004 0.000 0.988 83 K CA 0.713 57.001 56.287 0.002 0.000 0.909 83 K CB 0.643 33.144 32.500 0.001 0.000 0.968 83 K HN 0.399 nan 8.250 nan 0.000 0.505 84 A N 2.254 125.076 122.820 0.003 0.000 1.865 84 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 84 A C 2.021 179.608 177.584 0.006 0.000 1.191 84 A CA 2.124 54.164 52.037 0.005 0.000 0.623 84 A CB -1.441 17.562 19.000 0.004 0.000 0.826 84 A HN 0.865 nan 8.150 nan 0.000 0.444 85 G N -1.244 107.559 108.800 0.005 0.000 2.586 85 G HA2 0.106 4.066 3.960 -0.000 0.000 0.215 85 G HA3 0.106 4.066 3.960 -0.000 0.000 0.215 85 G C 1.350 176.255 174.900 0.008 0.000 1.128 85 G CA 1.276 46.380 45.100 0.006 0.000 0.774 85 G HN 0.807 nan 8.290 nan 0.000 0.543 86 A N 0.560 123.384 122.820 0.006 0.000 1.956 86 A HA 0.243 4.563 4.320 -0.000 0.000 0.212 86 A C 2.370 179.959 177.584 0.008 0.000 1.188 86 A CA 0.687 52.728 52.037 0.007 0.000 0.675 86 A CB -0.075 18.929 19.000 0.005 0.000 0.845 86 A HN 0.303 nan 8.150 nan 0.000 0.455 87 R N -0.987 119.518 120.500 0.009 0.000 2.148 87 R HA 0.056 4.396 4.340 -0.000 0.000 0.223 87 R C 0.667 176.974 176.300 0.011 0.000 1.088 87 R CA 1.021 57.127 56.100 0.009 0.000 0.985 87 R CB 0.092 30.398 30.300 0.009 0.000 0.880 87 R HN 0.589 nan 8.270 nan 0.000 0.451 88 Q N 0.717 120.525 119.800 0.013 0.000 2.296 88 Q HA 0.100 4.440 4.340 -0.000 0.000 0.254 88 Q C -1.568 174.444 176.000 0.019 0.000 0.936 88 Q CA -0.433 55.380 55.803 0.016 0.000 0.834 88 Q CB 1.339 30.087 28.738 0.017 0.000 1.340 88 Q HN 0.058 nan 8.270 nan 0.000 0.428 89 N N 2.223 120.936 118.700 0.022 0.000 2.427 89 N HA -0.048 4.692 4.740 -0.000 0.000 0.269 89 N C 0.970 176.504 175.510 0.039 0.000 1.235 89 N CA 0.777 53.843 53.050 0.026 0.000 0.934 89 N CB 1.078 39.581 38.487 0.026 0.000 1.121 89 N HN 0.789 nan 8.380 nan 0.000 0.480 90 S N 4.279 120.000 115.700 0.035 0.000 2.383 90 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 90 S C 1.713 176.364 174.600 0.085 0.000 1.030 90 S CA 0.780 59.010 58.200 0.050 0.000 1.002 90 S CB -0.077 63.137 63.200 0.024 0.000 0.829 90 S HN 0.576 nan 8.310 nan 0.000 0.467 91 K N 1.142 121.584 120.400 0.070 0.000 2.026 91 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 91 K C 2.191 178.883 176.600 0.154 0.000 1.048 91 K CA 1.755 58.106 56.287 0.107 0.000 0.929 91 K CB -0.449 32.089 32.500 0.064 0.000 0.713 91 K HN 0.622 nan 8.250 nan 0.000 0.439 92 E N 0.297 120.554 120.200 0.095 0.000 2.153 92 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 92 E C 1.641 178.283 176.600 0.070 0.000 0.988 92 E CA 1.326 57.769 56.400 0.073 0.000 0.811 92 E CB -0.045 29.681 29.700 0.044 0.000 0.746 92 E HN 0.285 nan 8.360 nan 0.000 0.466 93 D N 0.002 120.454 120.400 0.086 0.000 2.144 93 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 93 D C 1.474 177.836 176.300 0.103 0.000 0.978 93 D CA 0.802 54.847 54.000 0.075 0.000 0.833 93 D CB -0.136 40.709 40.800 0.075 0.000 0.961 93 D HN 0.320 nan 8.370 nan 0.000 0.470 94 W N 1.533 122.824 121.300 -0.016 0.000 2.402 94 W HA -0.090 4.570 4.660 -0.000 0.000 0.286 94 W C 1.415 177.921 176.519 -0.022 0.000 1.221 94 W CA 0.969 58.301 57.345 -0.022 0.000 1.257 94 W CB -0.094 29.350 29.460 -0.027 0.000 1.120 94 W HN 0.033 nan 8.180 nan 0.000 0.551 95 E N 0.372 120.544 120.200 -0.046 0.000 2.047 95 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 95 E C 2.403 178.884 176.600 -0.199 0.000 0.987 95 E CA 1.705 58.008 56.400 -0.161 0.000 0.799 95 E CB -0.514 29.191 29.700 0.009 0.000 0.752 95 E HN 0.068 nan 8.360 nan 0.000 0.449 96 S N 0.541 116.176 115.700 -0.110 0.000 2.351 96 S HA -0.197 4.273 4.470 -0.000 0.000 0.220 96 S C 1.957 176.468 174.600 -0.149 0.000 1.035 96 S CA 1.248 59.391 58.200 -0.096 0.000 1.031 96 S CB -0.037 63.135 63.200 -0.046 0.000 0.928 96 S HN 0.130 nan 8.310 nan 0.000 0.433 97 R N 0.302 120.701 120.500 -0.168 0.000 2.088 97 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 97 R C 2.318 178.424 176.300 -0.322 0.000 1.136 97 R CA 1.755 57.738 56.100 -0.195 0.000 0.926 97 R CB -0.751 29.468 30.300 -0.136 0.000 0.837 97 R HN 0.381 nan 8.270 nan 0.000 0.429 98 I N 1.371 121.569 120.570 -0.619 0.000 2.315 98 I HA -0.288 3.882 4.170 -0.000 0.000 0.251 98 I C 2.189 178.051 176.117 -0.424 0.000 1.125 98 I CA 1.548 62.410 61.300 -0.731 0.000 1.392 98 I CB -0.497 36.645 38.000 -1.431 0.000 1.065 98 I HN 0.223 nan 8.210 nan 0.000 0.424 99 R N -0.003 120.305 120.500 -0.321 0.000 2.075 99 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 99 R C 2.338 178.561 176.300 -0.128 0.000 1.126 99 R CA 1.402 57.392 56.100 -0.183 0.000 0.963 99 R CB -0.337 29.886 30.300 -0.130 0.000 0.858 99 R HN 0.375 nan 8.270 nan 0.000 0.435 100 A N 1.288 124.032 122.820 -0.127 0.000 1.865 100 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 100 A C 2.067 179.605 177.584 -0.077 0.000 1.191 100 A CA 1.474 53.461 52.037 -0.084 0.000 0.623 100 A CB -0.553 18.400 19.000 -0.078 0.000 0.826 100 A HN 0.349 nan 8.150 nan 0.000 0.444 101 Q N -0.901 118.835 119.800 -0.108 0.000 2.096 101 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 101 Q C 2.345 178.306 176.000 -0.065 0.000 0.982 101 Q CA 1.613 57.364 55.803 -0.088 0.000 0.850 101 Q CB -0.194 28.488 28.738 -0.094 0.000 0.901 101 Q HN 0.620 nan 8.270 nan 0.000 0.422 102 R N -0.399 120.044 120.500 -0.096 0.000 2.115 102 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 102 R C 2.240 178.593 176.300 0.088 0.000 1.111 102 R CA 1.365 57.453 56.100 -0.020 0.000 0.976 102 R CB -0.122 30.131 30.300 -0.078 0.000 0.870 102 R HN 0.184 nan 8.270 nan 0.000 0.445 103 T N 0.904 115.476 114.554 0.030 0.000 2.777 103 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 103 T C 1.656 176.386 174.700 0.050 0.000 1.040 103 T CA 1.265 63.389 62.100 0.040 0.000 1.141 103 T CB -0.031 68.840 68.868 0.005 0.000 0.868 103 T HN 0.044 nan 8.240 nan 0.000 0.444 104 K N 1.523 121.940 120.400 0.029 0.000 2.002 104 K HA 0.070 4.390 4.320 -0.000 0.000 0.209 104 K C 2.045 178.689 176.600 0.073 0.000 1.048 104 K CA 1.349 57.651 56.287 0.026 0.000 0.930 104 K CB -0.861 31.633 32.500 -0.010 0.000 0.714 104 K HN 0.282 nan 8.250 nan 0.000 0.438 105 L N 0.243 121.541 121.223 0.125 0.000 2.187 105 L HA -0.142 4.198 4.340 -0.000 0.000 0.213 105 L C 2.702 179.782 176.870 0.349 0.000 1.100 105 L CA 1.311 56.310 54.840 0.266 0.000 0.765 105 L CB -0.401 41.838 42.059 0.300 0.000 0.904 105 L HN 0.271 nan 8.230 nan 0.000 0.437 106 R N 0.462 121.113 120.500 0.253 0.000 2.073 106 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 106 R C 2.105 178.411 176.300 0.009 0.000 1.120 106 R CA 1.261 57.424 56.100 0.105 0.000 0.967 106 R CB 0.068 30.431 30.300 0.105 0.000 0.862 106 R HN 0.424 nan 8.270 nan 0.000 0.436 107 E N 0.439 120.658 120.200 0.032 0.000 2.047 107 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 107 E C 2.095 178.695 176.600 0.001 0.000 0.987 107 E CA 1.157 57.561 56.400 0.007 0.000 0.799 107 E CB -0.072 29.634 29.700 0.010 0.000 0.752 107 E HN 0.323 nan 8.360 nan 0.000 0.449 108 L N 0.707 121.944 121.223 0.024 0.000 2.083 108 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 108 L C 2.761 179.633 176.870 0.003 0.000 1.083 108 L CA 1.098 55.952 54.840 0.023 0.000 0.752 108 L CB -0.416 41.672 42.059 0.049 0.000 0.899 108 L HN 0.095 nan 8.230 nan 0.000 0.433 109 R N 0.422 120.906 120.500 -0.027 0.000 2.115 109 R HA -0.174 4.166 4.340 -0.000 0.000 0.230 109 R C 1.614 177.855 176.300 -0.099 0.000 1.111 109 R CA 1.800 57.834 56.100 -0.110 0.000 0.976 109 R CB -0.042 30.044 30.300 -0.356 0.000 0.870 109 R HN 0.301 nan 8.270 nan 0.000 0.445 110 D N 0.001 120.353 120.400 -0.080 0.000 2.183 110 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 110 D C 1.495 177.772 176.300 -0.039 0.000 0.969 110 D CA 1.141 55.104 54.000 -0.061 0.000 0.842 110 D CB 0.177 40.948 40.800 -0.049 0.000 0.957 110 D HN 0.402 nan 8.370 nan 0.000 0.484 111 E N -0.786 119.397 120.200 -0.027 0.000 2.072 111 E HA 0.082 4.432 4.350 -0.000 0.000 0.190 111 E C 1.522 178.112 176.600 -0.018 0.000 0.982 111 E CA 0.902 57.291 56.400 -0.018 0.000 0.803 111 E CB 0.151 29.845 29.700 -0.010 0.000 0.755 111 E HN 0.309 nan 8.360 nan 0.000 0.453 112 G N 0.058 108.847 108.800 -0.019 0.000 2.229 112 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.189 112 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.189 112 G C 1.112 176.009 174.900 -0.004 0.000 1.000 112 G CA 0.319 45.410 45.100 -0.015 0.000 0.663 112 G HN 0.215 nan 8.290 nan 0.000 0.493 113 T N 0.756 115.310 114.554 0.001 0.000 2.759 113 T HA 0.091 4.441 4.350 -0.000 0.000 0.269 113 T C 1.071 175.784 174.700 0.022 0.000 1.042 113 T CA 1.166 63.272 62.100 0.009 0.000 1.140 113 T CB 0.034 68.907 68.868 0.010 0.000 0.864 113 T HN 0.356 nan 8.240 nan 0.000 0.455 114 L N 1.638 122.879 121.223 0.031 0.000 2.346 114 L HA 0.434 4.774 4.340 -0.000 0.000 0.276 114 L C 0.045 176.943 176.870 0.045 0.000 1.006 114 L CA -0.903 53.973 54.840 0.060 0.000 0.817 114 L CB 1.933 44.062 42.059 0.116 0.000 1.272 114 L HN 0.102 nan 8.230 nan 0.000 0.421 115 S N -0.058 115.676 115.700 0.057 0.000 2.554 115 S HA 0.244 4.714 4.470 -0.000 0.000 0.278 115 S C 0.376 175.023 174.600 0.079 0.000 1.242 115 S CA -0.820 57.405 58.200 0.042 0.000 1.051 115 S CB 1.447 64.669 63.200 0.037 0.000 0.986 115 S HN 0.616 nan 8.310 nan 0.000 0.502 116 S N 1.694 117.422 115.700 0.047 0.000 3.806 116 S HA 0.275 4.745 4.470 -0.000 0.000 0.218 116 S C 0.816 175.477 174.600 0.103 0.000 1.146 116 S CA -0.138 58.113 58.200 0.085 0.000 1.030 116 S CB -1.464 61.743 63.200 0.011 0.000 1.617 116 S HN 1.189 nan 8.310 nan 0.000 0.487 117 S N 0.961 116.740 115.700 0.131 0.000 2.138 117 S HA -0.024 4.446 4.470 -0.000 0.000 0.214 117 S C 1.211 175.876 174.600 0.109 0.000 0.829 117 S CA -0.323 57.935 58.200 0.097 0.000 1.385 117 S CB -0.553 62.686 63.200 0.066 0.000 0.905 117 S HN 0.475 nan 8.310 nan 0.000 0.374 118 Q N 0.482 120.359 119.800 0.128 0.000 2.123 118 Q HA 0.158 4.498 4.340 -0.000 0.000 0.196 118 Q C 1.818 177.917 176.000 0.166 0.000 0.958 118 Q CA 1.333 57.215 55.803 0.131 0.000 0.841 118 Q CB -0.324 28.483 28.738 0.116 0.000 0.915 118 Q HN 0.633 nan 8.270 nan 0.000 0.455 119 Y N 2.114 122.455 120.300 0.067 0.000 2.070 119 Y HA -0.319 4.231 4.550 -0.000 0.000 0.280 119 Y C 2.520 178.486 175.900 0.110 0.000 1.148 119 Y CA 2.103 60.252 58.100 0.081 0.000 1.125 119 Y CB -0.122 38.365 38.460 0.044 0.000 0.975 119 Y HN -0.094 nan 8.280 nan 0.000 0.492 120 R N 0.764 121.293 120.500 0.047 0.000 2.091 120 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 120 R C 2.002 178.296 176.300 -0.010 0.000 1.136 120 R CA 2.211 58.275 56.100 -0.060 0.000 0.959 120 R CB -1.041 29.286 30.300 0.044 0.000 0.856 120 R HN 0.571 nan 8.270 nan 0.000 0.437 121 D N -0.639 119.791 120.400 0.051 0.000 2.092 121 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 121 D C 1.816 178.174 176.300 0.097 0.000 0.994 121 D CA 1.738 55.785 54.000 0.080 0.000 0.828 121 D CB -0.025 40.840 40.800 0.108 0.000 0.963 121 D HN 0.316 nan 8.370 nan 0.000 0.450 122 L N -0.750 120.541 121.223 0.113 0.000 2.109 122 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 122 L C 2.233 179.190 176.870 0.144 0.000 1.086 122 L CA 0.851 55.799 54.840 0.179 0.000 0.760 122 L CB -0.621 41.533 42.059 0.158 0.000 0.910 122 L HN 0.209 nan 8.230 nan 0.000 0.437 123 Y N 1.413 121.603 120.300 -0.182 0.000 2.070 123 Y HA -0.344 4.206 4.550 -0.000 0.000 0.280 123 Y C 2.307 178.147 175.900 -0.100 0.000 1.148 123 Y CA 2.030 59.988 58.100 -0.236 0.000 1.125 123 Y CB -0.109 38.041 38.460 -0.518 0.000 0.975 123 Y HN 0.192 nan 8.280 nan 0.000 0.492 124 D N 0.100 120.634 120.400 0.223 0.000 2.158 124 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 124 D C 1.992 178.296 176.300 0.008 0.000 0.995 124 D CA 1.621 55.702 54.000 0.135 0.000 0.846 124 D CB -0.212 40.648 40.800 0.100 0.000 0.941 124 D HN 0.403 nan 8.370 nan 0.000 0.456 125 K N 0.198 120.582 120.400 -0.026 0.000 2.057 125 K HA 0.019 4.339 4.320 -0.000 0.000 0.206 125 K C 2.131 178.557 176.600 -0.289 0.000 1.050 125 K CA 1.013 57.195 56.287 -0.175 0.000 0.935 125 K CB -0.063 32.299 32.500 -0.229 0.000 0.715 125 K HN 0.041 nan 8.250 nan 0.000 0.439 126 A N 1.065 123.790 122.820 -0.158 0.000 1.902 126 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 126 A C 2.226 179.763 177.584 -0.078 0.000 1.181 126 A CA 1.848 53.820 52.037 -0.108 0.000 0.623 126 A CB -1.077 17.958 19.000 0.058 0.000 0.818 126 A HN 0.424 nan 8.150 nan 0.000 0.443 127 G N -1.241 107.500 108.800 -0.097 0.000 2.916 127 G HA2 0.272 4.232 3.960 -0.000 0.000 0.205 127 G HA3 0.272 4.232 3.960 -0.000 0.000 0.205 127 G C 0.867 175.833 174.900 0.110 0.000 1.163 127 G CA 0.865 45.991 45.100 0.044 0.000 0.821 127 G HN 0.801 nan 8.290 nan 0.000 0.515 128 G N -1.242 107.567 108.800 0.016 0.000 3.441 128 G HA2 0.412 4.372 3.960 -0.000 0.000 0.263 128 G HA3 0.412 4.372 3.960 -0.000 0.000 0.263 128 G C 0.953 175.817 174.900 -0.061 0.000 1.014 128 G CA 0.344 45.417 45.100 -0.045 0.000 0.833 128 G HN 1.149 nan 8.290 nan 0.000 0.514 129 G N 0.693 109.516 108.800 0.038 0.000 2.256 129 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.272 129 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.272 129 G C 0.735 175.551 174.900 -0.139 0.000 1.076 129 G CA 0.419 45.556 45.100 0.061 0.000 0.882 129 G HN 0.366 nan 8.290 nan 0.000 0.497 130 E N -1.081 118.884 120.200 -0.392 0.000 2.318 130 E HA 0.140 4.490 4.350 -0.000 0.000 0.193 130 E C 0.540 176.717 176.600 -0.706 0.000 0.998 130 E CA 0.546 56.550 56.400 -0.660 0.000 0.859 130 E CB 0.200 29.283 29.700 -1.028 0.000 0.812 130 E HN 0.651 nan 8.360 nan 0.000 0.492 131 F N 1.134 121.038 119.950 -0.077 0.000 2.427 131 F HA 0.229 4.756 4.527 -0.000 0.000 0.348 131 F C 1.137 176.921 175.800 -0.026 0.000 1.125 131 F CA -1.069 56.891 58.000 -0.067 0.000 0.989 131 F CB 1.446 40.392 39.000 -0.091 0.000 1.165 131 F HN -0.297 nan 8.300 nan 0.000 0.442 132 D N 1.001 121.492 120.400 0.150 0.000 2.104 132 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 132 D C 1.078 177.426 176.300 0.080 0.000 0.994 132 D CA 1.604 55.661 54.000 0.095 0.000 0.830 132 D CB 0.113 40.956 40.800 0.073 0.000 0.959 132 D HN 0.506 nan 8.370 nan 0.000 0.452 133 S N -1.884 113.864 115.700 0.080 0.000 2.794 133 S HA 0.363 4.833 4.470 -0.000 0.000 0.299 133 S C 0.932 175.543 174.600 0.018 0.000 1.179 133 S CA -0.698 57.522 58.200 0.034 0.000 0.838 133 S CB 1.516 64.728 63.200 0.019 0.000 1.206 133 S HN -0.155 nan 8.310 nan 0.000 0.523 134 V N 1.397 121.301 119.914 -0.018 0.000 2.407 134 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 134 V C 3.046 179.109 176.094 -0.052 0.000 1.055 134 V CA 2.453 64.724 62.300 -0.048 0.000 1.049 134 V CB -1.724 30.071 31.823 -0.046 0.000 0.662 134 V HN 0.968 nan 8.190 nan 0.000 0.455 135 A N 0.279 123.084 122.820 -0.024 0.000 1.865 135 A HA -0.346 3.974 4.320 -0.000 0.000 0.217 135 A C 2.072 179.649 177.584 -0.011 0.000 1.191 135 A CA 2.403 54.430 52.037 -0.016 0.000 0.623 135 A CB -0.870 18.129 19.000 -0.002 0.000 0.826 135 A HN 0.571 nan 8.150 nan 0.000 0.444 136 D N -0.918 119.493 120.400 0.017 0.000 2.182 136 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 136 D C 1.718 178.024 176.300 0.011 0.000 0.986 136 D CA 1.271 55.308 54.000 0.062 0.000 0.847 136 D CB -0.162 40.710 40.800 0.121 0.000 0.942 136 D HN 0.295 nan 8.370 nan 0.000 0.467 137 L N 0.977 122.110 121.223 -0.151 0.000 1.988 137 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 137 L C 1.917 178.611 176.870 -0.294 0.000 1.071 137 L CA 1.869 56.373 54.840 -0.560 0.000 0.744 137 L CB -0.900 40.822 42.059 -0.562 0.000 0.893 137 L HN 0.029 nan 8.230 nan 0.000 0.433 138 E N -0.550 119.557 120.200 -0.156 0.000 2.130 138 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 138 E C 2.276 178.853 176.600 -0.038 0.000 0.998 138 E CA 1.466 57.817 56.400 -0.082 0.000 0.806 138 E CB -0.204 29.464 29.700 -0.054 0.000 0.738 138 E HN 0.478 nan 8.360 nan 0.000 0.459 139 R N -0.428 120.066 120.500 -0.010 0.000 2.115 139 R HA -0.150 4.190 4.340 -0.000 0.000 0.230 139 R C 2.180 178.513 176.300 0.055 0.000 1.111 139 R CA 1.248 57.363 56.100 0.025 0.000 0.976 139 R CB -0.221 30.108 30.300 0.049 0.000 0.870 139 R HN 0.298 nan 8.270 nan 0.000 0.445 140 Y N 1.040 121.308 120.300 -0.054 0.000 2.243 140 Y HA -0.056 4.494 4.550 0.000 0.000 0.293 140 Y C 1.951 177.834 175.900 -0.029 0.000 1.124 140 Y CA 1.151 59.250 58.100 -0.002 0.000 1.159 140 Y CB -0.037 38.470 38.460 0.078 0.000 1.008 140 Y HN -0.112 nan 8.280 nan 0.000 0.527 141 I N 0.233 120.829 120.570 0.044 0.000 2.163 141 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 141 I C 0.229 176.301 176.117 -0.075 0.000 1.085 141 I CA 1.405 62.697 61.300 -0.013 0.000 1.347 141 I CB -0.525 37.466 38.000 -0.015 0.000 1.044 141 I HN 0.135 nan 8.210 nan 0.000 0.408 142 D N 2.636 122.999 120.400 -0.062 0.000 2.541 142 D HA 0.411 5.051 4.640 -0.000 0.000 0.231 142 D C 0.459 176.710 176.300 -0.083 0.000 1.163 142 D CA 0.726 54.692 54.000 -0.057 0.000 1.077 142 D CB -0.231 40.548 40.800 -0.035 0.000 1.110 142 D HN 0.396 nan 8.370 nan 0.000 0.499 143 A N 0.000 122.753 122.820 -0.112 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.960 52.037 -0.128 0.000 0.836 143 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486